*HEADER NEUROPEPTIDE 06-AUG-10 SMS20127 *TITLE NOCICEPTIN AGONIST *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: NOCICEPTIN AGONIST; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS NOCICEPTIN, HELICAL, NEUROPEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR D.P.FAIRLIE, T.A.HILL, R.HARRISON, H.H.HOANG Distance restraints used in the structure calculation of compound 7 Table S4. NOE derived distance restraints used for calculating the solution structure of compound 7 in 90% H2O: 10% D2O. Atom A Atom B Upper distance restraint (Å) and comment G2 Hα G3 HN ≤ 3.5 Å, medium G2 HN F4 HN ≤ 6.0 Å, very weak G2 Hα T5 Hβ* ≤ 5.0 Å, very weak (+ 1 Å correction) G3 Hα F4 HN ≤ 3.5 Å, medium G3 Hα K6 HN ≤ 6.0 Å, very weak G3 HN F4 HN ≤ 5.0 Å, weak G3 HN T5 HN ≤ 5.0 Å, weak F4 Hα A7 HN ≤ 5.0 Å, weak F4 HN T5 HN ≤ 3.5 Å, medium F4 HN K6 HN ≤ 6.0 Å, very weak F4 Hα A7 Hβ* ≤ 6.0 Å, very weak (+ 1 Å correction) T5 Hα K6 HN ≤ 3.5 Å, medium T5 Hα A7 HN ≤ 3.5 Å, medium T5 Hα R8 HN ≤ 6.0 Å, very weak T5 HN K6 HN ≤ 3.5 Å, medium T5 HN A7 HN ≤ 3.5Å, medium K6 Hα A7 HN ≤ 3.5 Å, medium K6 Hα R8 HN ≤ 6.0 Å, very weak K6 Hα K9 HN ≤ 3.5 Å, medium K6 Hα D10 HN ≤ 5.0 Å, weak K6 HN R8 HN ≤ 6.0 Å, very weak K6 Hα K9 Hβ* ≤ 6.0 Å, very weak (+ 1 Å correction) K6 HN A7 HN ≤ 5.0 Å, weak A7 Hα R8 HN ≤ 5.0 Å, weak A7 Hα K9 HN ≤ 5.0 Å, weak A7 Hα D10 HN ≤ 5.0 Å, weak A7 Hα K11 HN ≤ 5.0 Å, weak A7 Hα D10 Hβ2 ≤ 5.0 Å, weak A7 Hβ* R8 HN ≤ 5.0 Å, weak (+ 1 Å correction) A7 HN R8 HN ≤ 2.7 Å, strong A7 HN K9 HN ≤ 5.0 Å, weak R8 Hα K9 HN ≤ 3.5 Å, medium R8 Hα D10 HN ≤ 5.0 Å, weak R8 Hα K11 HN ≤ 3.5 Å, medium R8 Hα R12 HN ≤ 3.5 Å, medium R8 Hα K11 Hβ* ≤ 3.5 Å, medium (+ 1 Å correction) R8 HN K9 HN ≤ 2.7 Å, strong R8 Hβ* K9 HN ≤ 2.7 Å, strong (+ 1 Å correction) K9 Hα D10 HN ≤ 5.0 Å, weak K9 Hα R12 HN ≤ 5.0 Å, weak K9 HN D10 HN ≤ 2.7 Å, strong K9 HN K11 HN ≤ 5.0 Å, weak K9 Hα R12 Hβ* ≤ 5.0 Å, weak (+ 1 Å correction) D10 Hα K11 HN ≤ 5.0 Å, weak D10 Hα K13 HN ≤ 5.0 Å, weak D10 Hα L14 HN ≤ 6.0 Å, very weak D10 HN K11 HN ≤ 2.7 Å, strong K11 Hα R12 HN ≤ 3.5 Å, medium K11 Hα L14 HN ≤ 5.0 Å, weak K11 Hα D15 HN ≤ 5.0 Å, weak K11 HN R12 HN ≤ 2.7 Å, strong K11 HN K13 HN ≤ 3.5 Å, medium K11 Hβ* R12 HN ≤ 6.0 Å, very weak (+ 1 Å correction) R12 Hα K13 HN ≤ 5.0 Å, weak R12 Hα D15 HN ≤ 5.0 Å, weak R12 Hα D15 HT2 ≤ 5.0 Å, weak R12 HN K13 HN ≤ 2.7 Å, strong R12 HN L14 HN ≤ 6.0 Å, very weak R12 Hα D15 Hβ1 ≤ 5.0 Å, weak R12 Hα D15 Hβ2 ≤ 6.0 Å, very weak R12 Hβ* K13 HN ≤ 3.5 Å, medium (+ 1 Å correction) K13 Hα L14 HN ≤ 5.0 Å, weak K13 Hα D15 HN ≤ 3.5 Å, medium K13 Hα D15 HT1 ≤ 5.0 Å, weak K13 Hα D15 HT2 ≤ 6.0 Å, very weak K13 HN L14 HN ≤ 3.5 Å, medium K13 HN D15 HN ≤ 5.0 Å, weak L14 Hα D15 HN ≤ 3.5 Å, medium L14 HN D15 HN ≤ 2.7 Å, strong D15 Hα D15 HT2 ≤ 5.0 Å, weak D15 HN D15 HT1 ≤ 5.0 Å, weak D15 HN D15 HT2 ≤ 3.5 Å, medium Table S5. H-bonds distance restrains (Å) used for calculating the solution structure of 7 in 90% H2O: 10% D2O at 298 K. Residue 3JNHCHα (Hz) φ restraints Residue 3JNHCHα (Hz) φ restraints F nd D 5.1 -65° ± 30 G 5.6 -65° ± 30 K 4.2 -65° ± 30 G 5.3 -65° ± 30 R 3.6 -65° ± 30 F 6.3 K 5.6 -65° ± 30 T 6.0 -65° ± 30 L 5.1 -65° ± 30 K nd D nd A 2.5 -65° ± 30 NT1 nd R 5.6 -65° ± 30 NT2 nd K 4.9 -65° ± 30 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 H1 PHE 1 21.999 11.382 3.851 2 HA PHE 1 HA PHE 1 20.181 10.186 4.736 3 HB2 PHE 1 HB2 PHE 1 20.490 8.704 6.704 4 HB3 PHE 1 HB3 PHE 1 21.480 8.233 5.329 5 HD1 PHE 1 HD1 PHE 1 21.643 10.165 8.512 6 HD2 PHE 1 HD2 PHE 1 23.740 7.850 5.620 7 HE1 PHE 1 HE1 PHE 1 23.640 10.186 9.948 8 HE2 PHE 1 HE2 PHE 1 25.737 7.862 7.055 9 HZ PHE 1 HZ PHE 1 25.690 9.034 9.220 10 H GLY 2 H GLY 2 18.687 11.015 6.153 11 HA2 GLY 2 HA2 GLY 2 19.338 13.484 7.413 12 HA3 GLY 2 HA3 GLY 2 17.788 12.661 7.480 13 H GLY 3 H GLY 3 20.000 13.903 9.414 14 HA2 GLY 3 HA2 GLY 3 20.572 11.812 11.260 15 HA3 GLY 3 HA3 GLY 3 20.719 13.536 11.568 16 H PHE 4 H PHE 4 18.079 14.336 11.169 17 HA PHE 4 HA PHE 4 16.151 12.799 12.492 18 HB2 PHE 4 HB2 PHE 4 16.036 14.105 14.655 19 HB3 PHE 4 HB3 PHE 4 17.371 12.971 14.514 20 HD1 PHE 4 HD1 PHE 4 16.527 16.576 14.143 21 HD2 PHE 4 HD2 PHE 4 19.545 13.671 14.890 22 HE1 PHE 4 HE1 PHE 4 18.109 18.370 14.716 23 HE2 PHE 4 HE2 PHE 4 21.130 15.460 15.471 24 HZ PHE 4 HZ PHE 4 20.413 17.814 15.381 25 H THR 5 H THR 5 17.306 16.052 11.730 26 HA THR 5 HA THR 5 14.741 17.260 11.868 27 HB THR 5 HB THR 5 15.754 19.177 10.653 28 HG1 THR 5 HG1 THR 5 18.185 17.699 10.794 29 HG21 THR 5 HG21 THR 5 16.607 19.974 12.568 30 HG22 THR 5 HG22 THR 5 17.818 18.695 12.668 31 HG23 THR 5 HG23 THR 5 16.178 18.404 13.248 32 H LYS 6 H LYS 6 16.693 15.954 9.375 33 HA LYS 6 HA LYS 6 15.061 16.582 7.163 34 HB2 LYS 6 HB2 LYS 6 17.270 15.909 6.654 35 HB3 LYS 6 HB3 LYS 6 17.148 14.462 7.644 36 HG2 LYS 6 HG2 LYS 6 17.124 13.856 5.317 37 HG3 LYS 6 HG3 LYS 6 15.547 13.518 6.026 38 HD2 LYS 6 HD2 LYS 6 14.809 15.768 5.123 39 HD3 LYS 6 HD3 LYS 6 16.320 15.794 4.212 40 HE2 LYS 6 HE2 LYS 6 14.734 14.933 2.713 41 HE3 LYS 6 HE3 LYS 6 15.614 13.521 3.294 42 HZ1 LYS 6 HZ1 LYS 6 12.848 14.211 3.839 43 H ALA 7 H ALA 7 14.780 14.242 9.705 44 HA ALA 7 HA ALA 7 13.207 12.331 8.356 45 HB1 ALA 7 HB1 ALA 7 12.936 12.920 11.284 46 HB2 ALA 7 HB2 ALA 7 14.346 12.092 10.626 47 HB3 ALA 7 HB3 ALA 7 12.743 11.378 10.452 48 H ARG 8 H ARG 8 12.295 15.171 10.236 49 HA ARG 8 HA ARG 8 9.505 14.849 10.071 50 HB2 ARG 8 HB2 ARG 8 11.238 17.318 10.230 51 HB3 ARG 8 HB3 ARG 8 9.486 17.354 10.369 52 HG2 ARG 8 HG2 ARG 8 9.586 15.992 12.375 53 HG3 ARG 8 HG3 ARG 8 11.338 15.849 12.211 54 HD2 ARG 8 HD2 ARG 8 9.819 18.423 12.630 55 HD3 ARG 8 HD3 ARG 8 10.690 17.536 13.880 56 HE ARG 8 HE ARG 8 12.466 18.072 11.785 57 HH11 ARG 8 HH11 ARG 8 10.676 19.811 14.240 58 HH12 ARG 8 HH12 ARG 8 11.828 21.099 14.341 59 HH21 ARG 8 HH21 ARG 8 13.979 19.771 11.921 60 HH22 ARG 8 HH22 ARG 8 13.704 21.077 13.024 61 H LYS 9 H LYS 9 11.901 16.096 7.928 62 HA LYS 9 HA LYS 9 10.073 17.272 6.050 63 HB2 LYS 9 HB2 LYS 9 12.357 18.101 6.212 64 HB3 LYS 9 HB3 LYS 9 12.990 16.523 5.768 65 HG2 LYS 9 HG2 LYS 9 11.960 16.729 3.560 66 HG3 LYS 9 HG3 LYS 9 11.329 18.315 4.007 67 HD2 LYS 9 HD2 LYS 9 13.593 19.161 4.283 68 HD3 LYS 9 HD3 LYS 9 14.251 17.566 3.915 69 HE2 LYS 9 HE2 LYS 9 14.383 19.023 1.970 70 HE3 LYS 9 HE3 LYS 9 13.279 17.681 1.673 71 HZ1 LYS 9 HZ1 LYS 9 11.425 19.081 1.890 72 HZ2 LYS 9 HZ2 LYS 9 12.517 19.957 0.940 73 HZ3 LYS 9 HZ3 LYS 9 12.328 20.337 2.577 74 H ASP 10 H ASP 10 11.937 14.266 6.181 75 HA ASP 10 HA ASP 10 11.078 13.275 3.675 76 HB2 ASP 10 HB2 ASP 10 12.189 11.802 6.072 77 HB3 ASP 10 HB3 ASP 10 11.978 11.102 4.474 78 H LYS 11 H LYS 11 9.722 13.035 6.932 79 HA LYS 11 HA LYS 11 7.829 10.994 6.182 80 HB2 LYS 11 HB2 LYS 11 8.801 11.579 8.568 81 HB3 LYS 11 HB3 LYS 11 7.450 12.702 8.610 82 HG2 LYS 11 HG2 LYS 11 7.360 9.705 8.379 83 HG3 LYS 11 HG3 LYS 11 6.726 10.718 9.675 84 HD2 LYS 11 HD2 LYS 11 5.700 10.732 6.836 85 HD3 LYS 11 HD3 LYS 11 4.979 9.810 8.152 86 HE2 LYS 11 HE2 LYS 11 4.093 11.654 9.148 87 HE3 LYS 11 HE3 LYS 11 5.399 12.708 8.609 88 HZ1 LYS 11 HZ1 LYS 11 3.879 13.378 7.053 89 H ARG 12 H ARG 12 7.536 14.424 7.143 90 HA ARG 12 HA ARG 12 4.852 14.790 6.619 91 HB2 ARG 12 HB2 ARG 12 7.146 16.721 6.281 92 HB3 ARG 12 HB3 ARG 12 5.461 17.196 6.119 93 HG2 ARG 12 HG2 ARG 12 6.707 16.006 8.591 94 HG3 ARG 12 HG3 ARG 12 6.363 17.717 8.333 95 HD2 ARG 12 HD2 ARG 12 3.979 17.203 8.127 96 HD3 ARG 12 HD3 ARG 12 4.324 15.492 8.378 97 HE ARG 12 HE ARG 12 5.361 16.939 10.542 98 HH11 ARG 12 HH11 ARG 12 2.259 16.070 9.170 99 HH12 ARG 12 HH12 ARG 12 1.434 16.122 10.692 100 HH21 ARG 12 HH21 ARG 12 4.270 17.004 12.543 101 HH22 ARG 12 HH22 ARG 12 2.576 16.652 12.607 102 H LYS 13 H LYS 13 7.522 14.546 4.407 103 HA LYS 13 HA LYS 13 5.998 15.428 2.128 104 HB2 LYS 13 HB2 LYS 13 8.456 15.701 2.220 105 HB3 LYS 13 HB3 LYS 13 8.638 13.953 2.230 106 HG2 LYS 13 HG2 LYS 13 9.074 14.818 0.023 107 HG3 LYS 13 HG3 LYS 13 7.602 13.847 0.004 108 HD2 LYS 13 HD2 LYS 13 7.315 15.883 -1.305 109 HD3 LYS 13 HD3 LYS 13 6.254 15.892 0.104 110 HE2 LYS 13 HE2 LYS 13 7.284 18.076 -0.225 111 HE3 LYS 13 HE3 LYS 13 7.828 17.346 1.283 112 HZ1 LYS 13 HZ1 LYS 13 9.581 18.432 -0.144 113 HZ2 LYS 13 HZ2 LYS 13 9.394 17.145 -1.224 114 HZ3 LYS 13 HZ3 LYS 13 9.914 16.851 0.359 115 H LEU 14 H LEU 14 7.095 12.323 3.403 116 HA LEU 14 HA LEU 14 6.016 10.703 1.369 117 HB2 LEU 14 HB2 LEU 14 7.695 9.926 2.985 118 HB3 LEU 14 HB3 LEU 14 6.517 10.054 4.276 119 HG LEU 14 HG LEU 14 5.162 8.291 3.191 120 HD11 LEU 14 HD11 LEU 14 7.471 8.192 1.258 121 HD12 LEU 14 HD12 LEU 14 5.789 8.577 0.893 122 HD13 LEU 14 HD13 LEU 14 6.230 6.947 1.399 123 HD21 LEU 14 HD21 LEU 14 6.772 6.425 3.628 124 HD22 LEU 14 HD22 LEU 14 6.643 7.609 4.928 125 HD23 LEU 14 HD23 LEU 14 8.030 7.643 3.840 126 H ASP 15 H ASP 15 4.510 12.418 3.975 127 HA ASP 15 HA ASP 15 2.140 10.736 3.999 128 HB2 ASP 15 HB2 ASP 15 2.613 13.400 5.359 129 HB3 ASP 15 HB3 ASP 15 1.251 12.323 5.643 130 HN1 NH2 16 HN1 NH2 16 2.870 14.109 3.115 131 HN2 NH2 16 HN2 NH2 16 1.554 14.280 2.009 Start of MODEL 2 1 H1 PHE 1 H1 PHE 1 24.955 7.716 6.615 2 HA PHE 1 HA PHE 1 23.937 7.625 8.674 3 HB2 PHE 1 HB2 PHE 1 24.562 9.214 10.468 4 HB3 PHE 1 HB3 PHE 1 25.954 8.383 9.787 5 HD1 PHE 1 HD1 PHE 1 24.044 11.573 9.503 6 HD2 PHE 1 HD2 PHE 1 27.799 9.604 9.122 7 HE1 PHE 1 HE1 PHE 1 25.133 13.738 9.088 8 HE2 PHE 1 HE2 PHE 1 28.894 11.768 8.710 9 HZ PHE 1 HZ PHE 1 27.562 13.838 8.692 10 H GLY 2 H GLY 2 21.945 8.362 9.331 11 HA2 GLY 2 HA2 GLY 2 20.633 10.224 7.609 12 HA3 GLY 2 HA3 GLY 2 19.928 9.420 9.002 13 H GLY 3 H GLY 3 20.295 12.342 7.827 14 HA2 GLY 3 HA2 GLY 3 21.532 13.809 9.932 15 HA3 GLY 3 HA3 GLY 3 20.499 14.471 8.678 16 H PHE 4 H PHE 4 18.148 13.044 9.180 17 HA PHE 4 HA PHE 4 16.254 13.080 10.426 18 HB2 PHE 4 HB2 PHE 4 17.727 11.827 12.044 19 HB3 PHE 4 HB3 PHE 4 18.059 13.360 12.838 20 HD1 PHE 4 HD1 PHE 4 14.923 11.827 11.521 21 HD2 PHE 4 HD2 PHE 4 17.009 13.404 14.879 22 HE1 PHE 4 HE1 PHE 4 12.908 11.540 12.902 23 HE2 PHE 4 HE2 PHE 4 14.998 13.120 16.265 24 HZ PHE 4 HZ PHE 4 12.943 12.187 15.278 25 H THR 5 H THR 5 17.240 15.498 9.320 26 HA THR 5 HA THR 5 16.628 17.547 11.282 27 HB THR 5 HB THR 5 17.347 19.163 9.540 28 HG1 THR 5 HG1 THR 5 18.304 16.903 8.106 29 HG21 THR 5 HG21 THR 5 19.136 17.042 10.631 30 HG22 THR 5 HG22 THR 5 19.075 18.766 11.000 31 HG23 THR 5 HG23 THR 5 19.805 18.211 9.493 32 H LYS 6 H LYS 6 15.929 18.599 8.230 33 HA LYS 6 HA LYS 6 13.214 19.082 8.835 34 HB2 LYS 6 HB2 LYS 6 13.456 20.568 7.188 35 HB3 LYS 6 HB3 LYS 6 15.059 19.933 6.872 36 HG2 LYS 6 HG2 LYS 6 12.560 18.828 5.610 37 HG3 LYS 6 HG3 LYS 6 13.553 20.087 4.886 38 HD2 LYS 6 HD2 LYS 6 15.440 18.614 4.756 39 HD3 LYS 6 HD3 LYS 6 14.594 17.373 5.681 40 HE2 LYS 6 HE2 LYS 6 13.430 18.378 3.117 41 HE3 LYS 6 HE3 LYS 6 14.739 17.199 3.086 42 HZ1 LYS 6 HZ1 LYS 6 13.220 15.815 4.552 43 H ALA 7 H ALA 7 14.598 16.178 8.175 44 HA ALA 7 HA ALA 7 13.016 14.993 6.225 45 HB1 ALA 7 HB1 ALA 7 13.694 12.891 7.096 46 HB2 ALA 7 HB2 ALA 7 13.961 13.571 8.701 47 HB3 ALA 7 HB3 ALA 7 15.038 13.999 7.372 48 H ARG 8 H ARG 8 12.234 15.829 9.502 49 HA ARG 8 HA ARG 8 9.957 14.216 9.891 50 HB2 ARG 8 HB2 ARG 8 11.182 15.731 11.558 51 HB3 ARG 8 HB3 ARG 8 10.286 17.061 10.840 52 HG2 ARG 8 HG2 ARG 8 8.181 15.981 11.479 53 HG3 ARG 8 HG3 ARG 8 9.089 14.664 12.224 54 HD2 ARG 8 HD2 ARG 8 10.179 16.363 13.701 55 HD3 ARG 8 HD3 ARG 8 9.085 17.570 13.030 56 HE ARG 8 HE ARG 8 7.486 16.800 14.449 57 HH11 ARG 8 HH11 ARG 8 9.830 14.229 14.005 58 HH12 ARG 8 HH12 ARG 8 9.047 13.159 15.116 59 HH21 ARG 8 HH21 ARG 8 6.465 15.386 15.912 60 HH22 ARG 8 HH22 ARG 8 7.137 13.816 16.198 61 H LYS 9 H LYS 9 10.517 17.226 8.263 62 HA LYS 9 HA LYS 9 7.747 17.781 7.744 63 HB2 LYS 9 HB2 LYS 9 9.416 19.584 7.864 64 HB3 LYS 9 HB3 LYS 9 10.232 18.931 6.454 65 HG2 LYS 9 HG2 LYS 9 7.358 19.736 6.282 66 HG3 LYS 9 HG3 LYS 9 8.631 20.953 6.203 67 HD2 LYS 9 HD2 LYS 9 8.432 18.542 4.397 68 HD3 LYS 9 HD3 LYS 9 7.896 20.168 3.974 69 HE2 LYS 9 HE2 LYS 9 10.194 20.989 4.313 70 HE3 LYS 9 HE3 LYS 9 10.715 19.343 4.671 71 HZ1 LYS 9 HZ1 LYS 9 9.462 20.151 2.106 72 HZ2 LYS 9 HZ2 LYS 9 10.205 18.674 2.462 73 HZ3 LYS 9 HZ3 LYS 9 11.134 20.082 2.353 74 H ASP 10 H ASP 10 10.453 16.518 5.817 75 HA ASP 10 HA ASP 10 9.003 16.090 3.432 76 HB2 ASP 10 HB2 ASP 10 11.462 14.648 4.454 77 HB3 ASP 10 HB3 ASP 10 10.847 14.563 2.810 78 H LYS 11 H LYS 11 9.490 14.111 6.312 79 HA LYS 11 HA LYS 11 8.455 11.705 5.210 80 HB2 LYS 11 HB2 LYS 11 9.937 11.513 7.068 81 HB3 LYS 11 HB3 LYS 11 8.954 12.594 8.047 82 HG2 LYS 11 HG2 LYS 11 8.693 10.273 8.736 83 HG3 LYS 11 HG3 LYS 11 7.177 10.937 8.129 84 HD2 LYS 11 HD2 LYS 11 7.991 9.900 5.859 85 HD3 LYS 11 HD3 LYS 11 8.985 8.894 6.912 86 HE2 LYS 11 HE2 LYS 11 6.945 7.724 6.482 87 HE3 LYS 11 HE3 LYS 11 6.919 8.270 8.156 88 HZ1 LYS 11 HZ1 LYS 11 5.491 10.160 7.283 89 H ARG 12 H ARG 12 7.090 13.953 7.629 90 HA ARG 12 HA ARG 12 4.578 12.800 7.824 91 HB2 ARG 12 HB2 ARG 12 5.343 15.716 7.993 92 HB3 ARG 12 HB3 ARG 12 3.749 15.103 8.413 93 HG2 ARG 12 HG2 ARG 12 4.869 13.614 10.092 94 HG3 ARG 12 HG3 ARG 12 6.365 14.486 9.762 95 HD2 ARG 12 HD2 ARG 12 3.793 15.657 10.809 96 HD3 ARG 12 HD3 ARG 12 5.273 15.393 11.727 97 HE ARG 12 HE ARG 12 5.903 17.030 9.559 98 HH11 ARG 12 HH11 ARG 12 3.957 17.165 12.464 99 HH12 ARG 12 HH12 ARG 12 4.106 18.881 12.634 100 HH21 ARG 12 HH21 ARG 12 6.098 19.296 9.787 101 HH22 ARG 12 HH22 ARG 12 5.321 20.091 11.114 102 H LYS 13 H LYS 13 5.930 14.765 5.276 103 HA LYS 13 HA LYS 13 3.393 15.238 3.993 104 HB2 LYS 13 HB2 LYS 13 5.204 16.847 3.725 105 HB3 LYS 13 HB3 LYS 13 6.220 15.611 2.998 106 HG2 LYS 13 HG2 LYS 13 4.826 15.507 1.059 107 HG3 LYS 13 HG3 LYS 13 3.624 16.562 1.807 108 HD2 LYS 13 HD2 LYS 13 5.007 17.780 0.199 109 HD3 LYS 13 HD3 LYS 13 5.237 18.391 1.838 110 HE2 LYS 13 HE2 LYS 13 7.281 17.002 2.022 111 HE3 LYS 13 HE3 LYS 13 7.067 16.518 0.339 112 HZ1 LYS 13 HZ1 LYS 13 7.649 19.228 1.385 113 HZ2 LYS 13 HZ2 LYS 13 7.161 18.947 -0.211 114 HZ3 LYS 13 HZ3 LYS 13 8.609 18.284 0.359 115 H LEU 14 H LEU 14 6.153 13.095 3.402 116 HA LEU 14 HA LEU 14 5.103 11.853 1.096 117 HB2 LEU 14 HB2 LEU 14 7.124 10.958 3.138 118 HB3 LEU 14 HB3 LEU 14 6.704 9.981 1.745 119 HG LEU 14 HG LEU 14 7.873 12.764 1.603 120 HD11 LEU 14 HD11 LEU 14 9.846 11.402 0.666 121 HD12 LEU 14 HD12 LEU 14 9.104 10.036 1.498 122 HD13 LEU 14 HD13 LEU 14 9.615 11.454 2.414 123 HD21 LEU 14 HD21 LEU 14 6.400 11.449 -0.296 124 HD22 LEU 14 HD22 LEU 14 8.051 11.001 -0.720 125 HD23 LEU 14 HD23 LEU 14 7.599 12.702 -0.618 126 H ASP 15 H ASP 15 4.310 11.532 4.435 127 HA ASP 15 HA ASP 15 3.021 8.934 4.013 128 HB2 ASP 15 HB2 ASP 15 3.544 10.554 6.506 129 HB3 ASP 15 HB3 ASP 15 2.553 9.101 6.503 130 HN1 NH2 16 HN1 NH2 16 2.207 12.217 5.099 131 HN2 NH2 16 HN2 NH2 16 0.514 12.088 4.781 Start of MODEL 3 1 H1 PHE 1 H1 PHE 1 23.080 8.419 6.786 2 HA PHE 1 HA PHE 1 24.704 9.663 7.781 3 HB2 PHE 1 HB2 PHE 1 24.235 11.387 5.339 4 HB3 PHE 1 HB3 PHE 1 25.590 11.584 6.445 5 HD1 PHE 1 HD1 PHE 1 23.968 8.767 4.586 6 HD2 PHE 1 HD2 PHE 1 27.575 10.733 5.700 7 HE1 PHE 1 HE1 PHE 1 25.260 7.114 3.305 8 HE2 PHE 1 HE2 PHE 1 28.872 9.084 4.416 9 HZ PHE 1 HZ PHE 1 27.715 7.272 3.217 10 H GLY 2 H GLY 2 22.101 11.780 6.574 11 HA2 GLY 2 HA2 GLY 2 22.468 13.838 8.477 12 HA3 GLY 2 HA3 GLY 2 21.008 13.551 7.543 13 H GLY 3 H GLY 3 21.448 14.303 10.417 14 HA2 GLY 3 HA2 GLY 3 20.604 12.009 11.950 15 HA3 GLY 3 HA3 GLY 3 20.783 13.651 12.540 16 H PHE 4 H PHE 4 18.737 12.489 9.867 17 HA PHE 4 HA PHE 4 16.533 12.792 9.428 18 HB2 PHE 4 HB2 PHE 4 16.437 11.863 12.299 19 HB3 PHE 4 HB3 PHE 4 15.007 12.012 11.285 20 HD1 PHE 4 HD1 PHE 4 18.432 10.523 10.976 21 HD2 PHE 4 HD2 PHE 4 14.239 10.052 10.410 22 HE1 PHE 4 HE1 PHE 4 18.807 8.252 10.111 23 HE2 PHE 4 HE2 PHE 4 14.609 7.778 9.547 24 HZ PHE 4 HZ PHE 4 16.895 6.877 9.395 25 H THR 5 H THR 5 17.770 15.252 10.022 26 HA THR 5 HA THR 5 16.084 16.687 11.840 27 HB THR 5 HB THR 5 18.414 17.394 11.625 28 HG1 THR 5 HG1 THR 5 17.730 19.345 12.048 29 HG21 THR 5 HG21 THR 5 19.281 18.410 9.639 30 HG22 THR 5 HG22 THR 5 17.708 18.331 8.845 31 HG23 THR 5 HG23 THR 5 18.601 16.849 9.182 32 H LYS 6 H LYS 6 16.432 16.392 8.445 33 HA LYS 6 HA LYS 6 14.170 18.146 7.910 34 HB2 LYS 6 HB2 LYS 6 14.702 17.675 5.507 35 HB3 LYS 6 HB3 LYS 6 16.010 18.426 6.402 36 HG2 LYS 6 HG2 LYS 6 16.886 16.723 4.938 37 HG3 LYS 6 HG3 LYS 6 17.106 16.233 6.616 38 HD2 LYS 6 HD2 LYS 6 16.377 14.346 5.283 39 HD3 LYS 6 HD3 LYS 6 15.119 14.787 6.432 40 HE2 LYS 6 HE2 LYS 6 14.330 16.265 4.342 41 HE3 LYS 6 HE3 LYS 6 15.154 14.970 3.476 42 HZ1 LYS 6 HZ1 LYS 6 13.423 13.876 5.414 43 H ALA 7 H ALA 7 14.409 15.082 8.956 44 HA ALA 7 HA ALA 7 12.884 13.568 7.165 45 HB1 ALA 7 HB1 ALA 7 14.202 12.559 8.957 46 HB2 ALA 7 HB2 ALA 7 12.525 12.017 9.011 47 HB3 ALA 7 HB3 ALA 7 13.095 13.237 10.151 48 H ARG 8 H ARG 8 11.876 15.715 9.746 49 HA ARG 8 HA ARG 8 9.199 15.020 9.952 50 HB2 ARG 8 HB2 ARG 8 10.509 17.738 10.058 51 HB3 ARG 8 HB3 ARG 8 8.839 17.445 10.518 52 HG2 ARG 8 HG2 ARG 8 9.608 15.913 12.281 53 HG3 ARG 8 HG3 ARG 8 11.278 16.254 11.826 54 HD2 ARG 8 HD2 ARG 8 10.907 18.635 12.343 55 HD3 ARG 8 HD3 ARG 8 9.261 18.254 12.846 56 HE ARG 8 HE ARG 8 10.099 17.588 14.852 57 HH11 ARG 8 HH11 ARG 8 12.717 17.479 12.523 58 HH12 ARG 8 HH12 ARG 8 13.901 17.014 13.696 59 HH21 ARG 8 HH21 ARG 8 11.666 16.983 16.389 60 HH22 ARG 8 HH22 ARG 8 13.306 16.734 15.891 61 H LYS 9 H LYS 9 10.859 16.937 7.546 62 HA LYS 9 HA LYS 9 8.476 17.817 6.204 63 HB2 LYS 9 HB2 LYS 9 11.332 17.750 5.223 64 HB3 LYS 9 HB3 LYS 9 10.009 18.603 4.444 65 HG2 LYS 9 HG2 LYS 9 9.761 19.978 6.497 66 HG3 LYS 9 HG3 LYS 9 11.193 19.184 7.150 67 HD2 LYS 9 HD2 LYS 9 11.118 20.763 4.579 68 HD3 LYS 9 HD3 LYS 9 11.669 21.394 6.129 69 HE2 LYS 9 HE2 LYS 9 13.620 20.779 4.957 70 HE3 LYS 9 HE3 LYS 9 13.357 19.507 6.146 71 HZ1 LYS 9 HZ1 LYS 9 12.132 19.029 3.566 72 HZ2 LYS 9 HZ2 LYS 9 13.024 17.983 4.552 73 HZ3 LYS 9 HZ3 LYS 9 13.823 19.079 3.543 74 H ASP 10 H ASP 10 10.947 15.358 5.521 75 HA ASP 10 HA ASP 10 9.776 14.405 3.136 76 HB2 ASP 10 HB2 ASP 10 11.589 12.889 5.025 77 HB3 ASP 10 HB3 ASP 10 11.310 12.533 3.322 78 H LYS 11 H LYS 11 9.260 13.569 6.530 79 HA LYS 11 HA LYS 11 7.624 11.272 5.859 80 HB2 LYS 11 HB2 LYS 11 9.040 11.340 7.921 81 HB3 LYS 11 HB3 LYS 11 7.998 12.610 8.546 82 HG2 LYS 11 HG2 LYS 11 6.491 10.276 7.705 83 HG3 LYS 11 HG3 LYS 11 7.700 9.888 8.926 84 HD2 LYS 11 HD2 LYS 11 5.822 10.429 10.190 85 HD3 LYS 11 HD3 LYS 11 6.755 11.923 10.199 86 HE2 LYS 11 HE2 LYS 11 4.404 12.393 9.828 87 HE3 LYS 11 HE3 LYS 11 5.338 12.804 8.399 88 HZ1 LYS 11 HZ1 LYS 11 4.283 10.163 8.243 89 H ARG 12 H ARG 12 7.133 14.450 7.379 90 HA ARG 12 HA ARG 12 4.405 14.384 7.734 91 HB2 ARG 12 HB2 ARG 12 5.866 16.218 8.516 92 HB3 ARG 12 HB3 ARG 12 6.067 16.762 6.859 93 HG2 ARG 12 HG2 ARG 12 4.490 18.195 7.886 94 HG3 ARG 12 HG3 ARG 12 3.595 17.155 6.779 95 HD2 ARG 12 HD2 ARG 12 3.876 16.529 9.707 96 HD3 ARG 12 HD3 ARG 12 2.587 17.556 9.087 97 HE ARG 12 HE ARG 12 2.556 15.184 7.622 98 HH11 ARG 12 HH11 ARG 12 2.020 16.221 10.922 99 HH12 ARG 12 HH12 ARG 12 0.863 14.977 11.255 100 HH21 ARG 12 HH21 ARG 12 1.025 13.548 8.066 101 HH22 ARG 12 HH22 ARG 12 0.299 13.459 9.636 102 H LYS 13 H LYS 13 6.238 14.678 4.812 103 HA LYS 13 HA LYS 13 3.880 15.394 3.271 104 HB2 LYS 13 HB2 LYS 13 6.043 16.428 2.684 105 HB3 LYS 13 HB3 LYS 13 6.702 14.835 2.340 106 HG2 LYS 13 HG2 LYS 13 5.119 14.561 0.509 107 HG3 LYS 13 HG3 LYS 13 4.425 16.145 0.865 108 HD2 LYS 13 HD2 LYS 13 6.586 17.195 0.385 109 HD3 LYS 13 HD3 LYS 13 7.276 15.611 0.028 110 HE2 LYS 13 HE2 LYS 13 5.690 15.337 -1.815 111 HE3 LYS 13 HE3 LYS 13 4.994 16.916 -1.453 112 HZ1 LYS 13 HZ1 LYS 13 7.099 17.946 -1.985 113 HZ2 LYS 13 HZ2 LYS 13 6.578 17.006 -3.290 114 HZ3 LYS 13 HZ3 LYS 13 7.808 16.438 -2.279 115 H LEU 14 H LEU 14 6.118 12.676 3.581 116 HA LEU 14 HA LEU 14 4.987 10.994 1.669 117 HB2 LEU 14 HB2 LEU 14 7.128 10.585 2.847 118 HB3 LEU 14 HB3 LEU 14 6.239 10.225 4.312 119 HG LEU 14 HG LEU 14 5.916 8.618 1.778 120 HD11 LEU 14 HD11 LEU 14 7.674 7.945 4.130 121 HD12 LEU 14 HD12 LEU 14 8.273 8.615 2.612 122 HD13 LEU 14 HD13 LEU 14 7.487 7.037 2.630 123 HD21 LEU 14 HD21 LEU 14 5.439 7.015 3.960 124 HD22 LEU 14 HD22 LEU 14 4.209 7.789 2.963 125 HD23 LEU 14 HD23 LEU 14 4.751 8.562 4.453 126 H ASP 15 H ASP 15 3.971 11.789 4.936 127 HA ASP 15 HA ASP 15 1.787 9.839 4.735 128 HB2 ASP 15 HB2 ASP 15 1.368 10.404 7.168 129 HB3 ASP 15 HB3 ASP 15 2.863 9.561 6.809 130 HN1 NH2 16 HN1 NH2 16 2.383 13.278 4.961 131 HN2 NH2 16 HN2 NH2 16 0.742 13.762 4.728 Start of MODEL 4 1 H1 PHE 1 H1 PHE 1 22.196 9.218 6.462 2 HA PHE 1 HA PHE 1 21.690 12.039 5.774 3 HB2 PHE 1 HB2 PHE 1 20.602 10.591 4.152 4 HB3 PHE 1 HB3 PHE 1 19.846 9.662 5.442 5 HD1 PHE 1 HD1 PHE 1 20.148 13.317 4.720 6 HD2 PHE 1 HD2 PHE 1 17.584 10.007 5.488 7 HE1 PHE 1 HE1 PHE 1 18.200 14.819 4.668 8 HE2 PHE 1 HE2 PHE 1 15.632 11.503 5.435 9 HZ PHE 1 HZ PHE 1 15.939 13.911 5.025 10 H GLY 2 H GLY 2 20.772 13.293 7.295 11 HA2 GLY 2 HA2 GLY 2 20.449 12.279 9.951 12 HA3 GLY 2 HA3 GLY 2 20.126 13.921 9.417 13 H GLY 3 H GLY 3 18.696 11.519 10.929 14 HA2 GLY 3 HA2 GLY 3 16.214 11.298 9.480 15 HA3 GLY 3 HA3 GLY 3 16.561 10.638 11.068 16 H PHE 4 H PHE 4 17.437 13.364 12.018 17 HA PHE 4 HA PHE 4 14.760 14.298 12.684 18 HB2 PHE 4 HB2 PHE 4 17.463 14.945 13.866 19 HB3 PHE 4 HB3 PHE 4 15.956 15.674 14.408 20 HD1 PHE 4 HD1 PHE 4 17.048 12.176 13.614 21 HD2 PHE 4 HD2 PHE 4 15.276 14.841 16.421 22 HE1 PHE 4 HE1 PHE 4 16.685 10.301 15.160 23 HE2 PHE 4 HE2 PHE 4 14.912 12.968 17.972 24 HZ PHE 4 HZ PHE 4 15.616 10.694 17.342 25 H THR 5 H THR 5 17.473 15.295 10.762 26 HA THR 5 HA THR 5 16.803 18.051 10.701 27 HB THR 5 HB THR 5 19.105 17.401 10.388 28 HG1 THR 5 HG1 THR 5 18.743 19.275 9.326 29 HG21 THR 5 HG21 THR 5 18.025 15.396 8.723 30 HG22 THR 5 HG22 THR 5 19.717 15.662 9.141 31 HG23 THR 5 HG23 THR 5 19.037 16.413 7.699 32 H LYS 6 H LYS 6 17.367 17.585 7.636 33 HA LYS 6 HA LYS 6 14.948 18.453 6.640 34 HB2 LYS 6 HB2 LYS 6 17.319 18.209 5.547 35 HB3 LYS 6 HB3 LYS 6 16.729 16.642 5.030 36 HG2 LYS 6 HG2 LYS 6 15.372 19.251 4.380 37 HG3 LYS 6 HG3 LYS 6 16.540 18.454 3.331 38 HD2 LYS 6 HD2 LYS 6 13.841 17.413 4.178 39 HD3 LYS 6 HD3 LYS 6 14.324 17.935 2.573 40 HE2 LYS 6 HE2 LYS 6 15.348 15.988 2.096 41 HE3 LYS 6 HE3 LYS 6 15.999 15.810 3.723 42 HZ1 LYS 6 HZ1 LYS 6 14.205 14.504 4.258 43 H ALA 7 H ALA 7 15.777 15.313 7.801 44 HA ALA 7 HA ALA 7 14.113 13.720 6.200 45 HB1 ALA 7 HB1 ALA 7 14.050 12.344 8.499 46 HB2 ALA 7 HB2 ALA 7 15.417 13.409 8.821 47 HB3 ALA 7 HB3 ALA 7 15.439 12.351 7.412 48 H ARG 8 H ARG 8 13.372 15.551 9.109 49 HA ARG 8 HA ARG 8 10.813 14.584 9.618 50 HB2 ARG 8 HB2 ARG 8 11.971 17.353 9.905 51 HB3 ARG 8 HB3 ARG 8 10.377 16.916 10.504 52 HG2 ARG 8 HG2 ARG 8 11.428 15.204 11.947 53 HG3 ARG 8 HG3 ARG 8 13.010 15.747 11.386 54 HD2 ARG 8 HD2 ARG 8 12.532 17.994 12.264 55 HD3 ARG 8 HD3 ARG 8 10.973 17.423 12.854 56 HE ARG 8 HE ARG 8 13.470 17.140 14.144 57 HH11 ARG 8 HH11 ARG 8 10.478 15.392 13.598 58 HH12 ARG 8 HH12 ARG 8 10.643 14.431 15.028 59 HH21 ARG 8 HH21 ARG 8 13.664 15.881 16.024 60 HH22 ARG 8 HH22 ARG 8 12.448 14.708 16.404 61 H LYS 9 H LYS 9 11.950 16.888 7.250 62 HA LYS 9 HA LYS 9 9.349 17.753 6.406 63 HB2 LYS 9 HB2 LYS 9 12.002 17.966 4.969 64 HB3 LYS 9 HB3 LYS 9 10.528 18.817 4.528 65 HG2 LYS 9 HG2 LYS 9 10.580 19.970 6.711 66 HG3 LYS 9 HG3 LYS 9 12.111 19.168 7.065 67 HD2 LYS 9 HD2 LYS 9 13.099 20.221 5.069 68 HD3 LYS 9 HD3 LYS 9 11.573 21.057 4.774 69 HE2 LYS 9 HE2 LYS 9 13.111 22.552 5.879 70 HE3 LYS 9 HE3 LYS 9 11.785 22.159 6.970 71 HZ1 LYS 9 HZ1 LYS 9 14.393 20.749 7.034 72 HZ2 LYS 9 HZ2 LYS 9 13.163 20.701 8.194 73 HZ3 LYS 9 HZ3 LYS 9 14.063 22.116 7.974 74 H ASP 10 H ASP 10 11.779 15.571 4.997 75 HA ASP 10 HA ASP 10 10.201 14.796 2.779 76 HB2 ASP 10 HB2 ASP 10 12.486 13.280 4.058 77 HB3 ASP 10 HB3 ASP 10 11.871 13.064 2.421 78 H LYS 11 H LYS 11 10.324 13.687 6.092 79 HA LYS 11 HA LYS 11 8.815 11.278 5.485 80 HB2 LYS 11 HB2 LYS 11 10.519 11.051 7.184 81 HB3 LYS 11 HB3 LYS 11 9.838 12.386 8.105 82 HG2 LYS 11 HG2 LYS 11 8.129 10.015 7.524 83 HG3 LYS 11 HG3 LYS 11 9.364 9.901 8.779 84 HD2 LYS 11 HD2 LYS 11 8.333 11.464 10.124 85 HD3 LYS 11 HD3 LYS 11 7.508 12.239 8.774 86 HE2 LYS 11 HE2 LYS 11 6.744 9.444 9.243 87 HE3 LYS 11 HE3 LYS 11 6.336 10.550 10.554 88 HZ1 LYS 11 HZ1 LYS 11 5.235 11.917 8.717 89 H ARG 12 H ARG 12 8.386 14.387 7.115 90 HA ARG 12 HA ARG 12 5.831 14.074 8.137 91 HB2 ARG 12 HB2 ARG 12 7.273 16.077 8.474 92 HB3 ARG 12 HB3 ARG 12 6.959 16.555 6.814 93 HG2 ARG 12 HG2 ARG 12 5.551 17.869 8.171 94 HG3 ARG 12 HG3 ARG 12 4.518 16.657 7.415 95 HD2 ARG 12 HD2 ARG 12 5.676 16.372 10.182 96 HD3 ARG 12 HD3 ARG 12 4.095 17.077 9.862 97 HE ARG 12 HE ARG 12 4.741 14.317 9.942 98 HH11 ARG 12 HH11 ARG 12 2.679 16.615 8.280 99 HH12 ARG 12 HH12 ARG 12 1.478 15.433 7.885 100 HH21 ARG 12 HH21 ARG 12 3.149 12.773 9.423 101 HH22 ARG 12 HH22 ARG 12 1.744 13.255 8.533 102 H LYS 13 H LYS 13 6.918 14.757 4.855 103 HA LYS 13 HA LYS 13 4.217 15.009 3.845 104 HB2 LYS 13 HB2 LYS 13 6.839 14.809 2.349 105 HB3 LYS 13 HB3 LYS 13 5.283 15.197 1.629 106 HG2 LYS 13 HG2 LYS 13 6.732 16.853 3.686 107 HG3 LYS 13 HG3 LYS 13 6.640 17.191 1.957 108 HD2 LYS 13 HD2 LYS 13 4.226 17.447 2.116 109 HD3 LYS 13 HD3 LYS 13 4.280 17.044 3.833 110 HE2 LYS 13 HE2 LYS 13 5.594 19.429 2.533 111 HE3 LYS 13 HE3 LYS 13 4.106 19.461 3.477 112 HZ1 LYS 13 HZ1 LYS 13 5.572 18.429 5.308 113 HZ2 LYS 13 HZ2 LYS 13 5.708 20.086 4.997 114 HZ3 LYS 13 HZ3 LYS 13 6.872 19.016 4.396 115 H LEU 14 H LEU 14 6.801 12.631 3.817 116 HA LEU 14 HA LEU 14 5.678 10.736 2.126 117 HB2 LEU 14 HB2 LEU 14 7.961 10.618 3.079 118 HB3 LEU 14 HB3 LEU 14 7.276 10.243 4.646 119 HG LEU 14 HG LEU 14 6.845 8.478 2.242 120 HD11 LEU 14 HD11 LEU 14 9.251 8.712 2.649 121 HD12 LEU 14 HD12 LEU 14 8.673 7.094 3.047 122 HD13 LEU 14 HD13 LEU 14 9.005 8.253 4.334 123 HD21 LEU 14 HD21 LEU 14 6.040 8.442 5.040 124 HD22 LEU 14 HD22 LEU 14 6.858 6.961 4.543 125 HD23 LEU 14 HD23 LEU 14 5.427 7.512 3.673 126 H ASP 15 H ASP 15 4.891 11.605 5.428 127 HA ASP 15 HA ASP 15 3.195 9.319 5.886 128 HB2 ASP 15 HB2 ASP 15 3.561 11.903 7.412 129 HB3 ASP 15 HB3 ASP 15 2.473 10.619 7.923 130 HN1 NH2 16 HN1 NH2 16 2.559 12.813 5.571 131 HN2 NH2 16 HN2 NH2 16 0.969 12.638 4.918 Start of MODEL 5 1 H1 PHE 1 H1 PHE 1 22.000 7.444 9.242 2 HA PHE 1 HA PHE 1 21.537 8.990 10.840 3 HB2 PHE 1 HB2 PHE 1 24.445 8.534 11.527 4 HB3 PHE 1 HB3 PHE 1 23.378 9.562 12.475 5 HD1 PHE 1 HD1 PHE 1 23.236 6.123 10.997 6 HD2 PHE 1 HD2 PHE 1 22.587 8.611 14.390 7 HE1 PHE 1 HE1 PHE 1 22.495 4.165 12.287 8 HE2 PHE 1 HE2 PHE 1 21.849 6.656 15.686 9 HZ PHE 1 HZ PHE 1 21.801 4.430 14.635 10 H GLY 2 H GLY 2 21.745 10.051 8.413 11 HA2 GLY 2 HA2 GLY 2 23.673 12.143 8.165 12 HA3 GLY 2 HA3 GLY 2 22.224 11.944 7.191 13 H GLY 3 H GLY 3 21.124 13.811 7.243 14 HA2 GLY 3 HA2 GLY 3 21.273 15.700 9.338 15 HA3 GLY 3 HA3 GLY 3 20.085 15.695 8.042 16 H PHE 4 H PHE 4 18.672 13.440 8.428 17 HA PHE 4 HA PHE 4 17.092 12.377 9.663 18 HB2 PHE 4 HB2 PHE 4 18.858 12.130 11.407 19 HB3 PHE 4 HB3 PHE 4 18.319 13.649 12.115 20 HD1 PHE 4 HD1 PHE 4 16.461 10.701 10.783 21 HD2 PHE 4 HD2 PHE 4 17.278 13.214 14.120 22 HE1 PHE 4 HE1 PHE 4 14.779 9.487 12.104 23 HE2 PHE 4 HE2 PHE 4 15.598 12.001 15.447 24 HZ PHE 4 HZ PHE 4 14.347 10.135 14.440 25 H THR 5 H THR 5 17.621 15.801 10.370 26 HA THR 5 HA THR 5 15.012 16.253 11.361 27 HB THR 5 HB THR 5 16.959 18.278 10.274 28 HG1 THR 5 HG1 THR 5 17.958 17.496 12.036 29 HG21 THR 5 HG21 THR 5 15.650 19.813 11.833 30 HG22 THR 5 HG22 THR 5 14.422 18.548 11.873 31 HG23 THR 5 HG23 THR 5 14.840 19.323 10.345 32 H LYS 6 H LYS 6 16.541 16.568 8.316 33 HA LYS 6 HA LYS 6 14.442 17.781 6.874 34 HB2 LYS 6 HB2 LYS 6 16.938 17.293 6.196 35 HB3 LYS 6 HB3 LYS 6 16.296 15.763 5.626 36 HG2 LYS 6 HG2 LYS 6 15.399 18.488 4.697 37 HG3 LYS 6 HG3 LYS 6 16.508 17.425 3.836 38 HD2 LYS 6 HD2 LYS 6 13.617 16.842 4.476 39 HD3 LYS 6 HD3 LYS 6 14.264 17.289 2.903 40 HE2 LYS 6 HE2 LYS 6 15.051 15.222 2.488 41 HE3 LYS 6 HE3 LYS 6 15.567 14.971 4.154 42 HZ1 LYS 6 HZ1 LYS 6 13.644 13.815 4.492 43 H ALA 7 H ALA 7 15.067 14.530 7.996 44 HA ALA 7 HA ALA 7 13.321 13.115 6.309 45 HB1 ALA 7 HB1 ALA 7 13.716 12.294 9.155 46 HB2 ALA 7 HB2 ALA 7 15.064 12.234 8.019 47 HB3 ALA 7 HB3 ALA 7 13.606 11.291 7.709 48 H ARG 8 H ARG 8 12.731 14.769 9.351 49 HA ARG 8 HA ARG 8 10.096 13.979 9.809 50 HB2 ARG 8 HB2 ARG 8 11.486 16.613 10.314 51 HB3 ARG 8 HB3 ARG 8 9.897 16.215 10.952 52 HG2 ARG 8 HG2 ARG 8 10.797 14.462 12.303 53 HG3 ARG 8 HG3 ARG 8 12.373 14.601 11.524 54 HD2 ARG 8 HD2 ARG 8 12.419 15.652 13.707 55 HD3 ARG 8 HD3 ARG 8 12.618 16.861 12.442 56 HE ARG 8 HE ARG 8 9.897 16.690 13.110 57 HH11 ARG 8 HH11 ARG 8 12.925 17.772 14.498 58 HH12 ARG 8 HH12 ARG 8 12.177 18.964 15.507 59 HH21 ARG 8 HH21 ARG 8 8.918 18.260 14.446 60 HH22 ARG 8 HH22 ARG 8 9.904 19.239 15.480 61 H LYS 9 H LYS 9 11.459 16.352 7.653 62 HA LYS 9 HA LYS 9 8.957 17.527 6.875 63 HB2 LYS 9 HB2 LYS 9 11.661 17.644 5.525 64 HB3 LYS 9 HB3 LYS 9 10.276 18.647 5.120 65 HG2 LYS 9 HG2 LYS 9 10.340 19.648 7.346 66 HG3 LYS 9 HG3 LYS 9 11.724 18.635 7.762 67 HD2 LYS 9 HD2 LYS 9 12.471 20.860 7.147 68 HD3 LYS 9 HD3 LYS 9 13.015 19.684 5.948 69 HE2 LYS 9 HE2 LYS 9 11.174 20.323 4.477 70 HE3 LYS 9 HE3 LYS 9 10.600 21.476 5.681 71 HZ1 LYS 9 HZ1 LYS 9 12.714 22.667 5.454 72 HZ2 LYS 9 HZ2 LYS 9 11.869 22.601 3.990 73 HZ3 LYS 9 HZ3 LYS 9 13.198 21.587 4.244 74 H ASP 10 H ASP 10 11.226 15.256 5.349 75 HA ASP 10 HA ASP 10 9.694 14.822 3.018 76 HB2 ASP 10 HB2 ASP 10 11.719 12.968 4.293 77 HB3 ASP 10 HB3 ASP 10 11.151 12.899 2.628 78 H LYS 11 H LYS 11 9.608 13.350 6.218 79 HA LYS 11 HA LYS 11 7.907 11.177 5.391 80 HB2 LYS 11 HB2 LYS 11 9.504 11.023 7.322 81 HB3 LYS 11 HB3 LYS 11 8.473 12.142 8.200 82 HG2 LYS 11 HG2 LYS 11 6.978 9.889 7.150 83 HG3 LYS 11 HG3 LYS 11 8.302 9.380 8.195 84 HD2 LYS 11 HD2 LYS 11 6.503 9.646 9.660 85 HD3 LYS 11 HD3 LYS 11 7.420 11.138 9.847 86 HE2 LYS 11 HE2 LYS 11 5.051 11.621 9.737 87 HE3 LYS 11 HE3 LYS 11 5.859 12.264 8.317 88 HZ1 LYS 11 HZ1 LYS 11 4.845 9.673 7.794 89 H ARG 12 H ARG 12 7.491 14.088 7.404 90 HA ARG 12 HA ARG 12 4.792 13.859 7.919 91 HB2 ARG 12 HB2 ARG 12 4.740 16.249 8.292 92 HB3 ARG 12 HB3 ARG 12 6.242 15.591 8.921 93 HG2 ARG 12 HG2 ARG 12 7.437 16.399 6.970 94 HG3 ARG 12 HG3 ARG 12 5.934 17.018 6.288 95 HD2 ARG 12 HD2 ARG 12 7.254 17.918 8.847 96 HD3 ARG 12 HD3 ARG 12 7.196 18.814 7.331 97 HE ARG 12 HE ARG 12 5.208 18.769 9.334 98 HH11 ARG 12 HH11 ARG 12 5.543 18.818 5.845 99 HH12 ARG 12 HH12 ARG 12 3.994 19.543 5.589 100 HH21 ARG 12 HH21 ARG 12 3.174 19.730 8.981 101 HH22 ARG 12 HH22 ARG 12 2.652 20.064 7.364 102 H LYS 13 H LYS 13 6.390 14.705 4.943 103 HA LYS 13 HA LYS 13 3.948 15.676 3.729 104 HB2 LYS 13 HB2 LYS 13 6.706 15.185 2.616 105 HB3 LYS 13 HB3 LYS 13 5.358 15.707 1.617 106 HG2 LYS 13 HG2 LYS 13 6.411 17.230 3.991 107 HG3 LYS 13 HG3 LYS 13 6.853 17.546 2.313 108 HD2 LYS 13 HD2 LYS 13 4.439 17.928 1.820 109 HD3 LYS 13 HD3 LYS 13 4.109 17.770 3.546 110 HE2 LYS 13 HE2 LYS 13 5.608 19.663 3.992 111 HE3 LYS 13 HE3 LYS 13 5.907 19.825 2.263 112 HZ1 LYS 13 HZ1 LYS 13 3.629 20.392 1.904 113 HZ2 LYS 13 HZ2 LYS 13 4.221 21.384 3.139 114 HZ3 LYS 13 HZ3 LYS 13 3.226 20.070 3.515 115 H LEU 14 H LEU 14 6.041 12.838 3.322 116 HA LEU 14 HA LEU 14 4.486 11.574 1.369 117 HB2 LEU 14 HB2 LEU 14 6.550 10.690 3.311 118 HB3 LEU 14 HB3 LEU 14 5.543 9.445 2.601 119 HG LEU 14 HG LEU 14 7.651 9.721 1.380 120 HD11 LEU 14 HD11 LEU 14 5.281 10.647 -0.235 121 HD12 LEU 14 HD12 LEU 14 5.617 8.974 0.211 122 HD13 LEU 14 HD13 LEU 14 6.727 9.845 -0.846 123 HD21 LEU 14 HD21 LEU 14 7.376 12.015 -0.108 124 HD22 LEU 14 HD22 LEU 14 8.483 11.788 1.244 125 HD23 LEU 14 HD23 LEU 14 6.910 12.537 1.509 126 H ASP 15 H ASP 15 4.046 11.822 4.836 127 HA ASP 15 HA ASP 15 1.850 9.878 4.653 128 HB2 ASP 15 HB2 ASP 15 1.814 9.918 7.155 129 HB3 ASP 15 HB3 ASP 15 3.278 9.270 6.439 130 HN1 NH2 16 HN1 NH2 16 2.477 13.242 5.230 131 HN2 NH2 16 HN2 NH2 16 0.826 13.714 5.412 Start of MODEL 6 1 H1 PHE 1 H1 PHE 1 21.946 14.666 10.893 2 HA PHE 1 HA PHE 1 23.026 13.601 8.381 3 HB2 PHE 1 HB2 PHE 1 22.573 11.280 9.272 4 HB3 PHE 1 HB3 PHE 1 23.935 12.124 9.995 5 HD1 PHE 1 HD1 PHE 1 20.468 11.000 10.543 6 HD2 PHE 1 HD2 PHE 1 23.969 12.657 12.306 7 HE1 PHE 1 HE1 PHE 1 19.544 10.573 12.782 8 HE2 PHE 1 HE2 PHE 1 23.049 12.227 14.547 9 HZ PHE 1 HZ PHE 1 20.831 11.187 14.785 10 H GLY 2 H GLY 2 21.579 12.540 7.014 11 HA2 GLY 2 HA2 GLY 2 19.153 13.644 6.560 12 HA3 GLY 2 HA3 GLY 2 19.548 12.011 6.064 13 H GLY 3 H GLY 3 19.645 10.738 8.570 14 HA2 GLY 3 HA2 GLY 3 16.825 10.432 9.059 15 HA3 GLY 3 HA3 GLY 3 18.121 9.529 9.823 16 H PHE 4 H PHE 4 17.408 13.036 9.788 17 HA PHE 4 HA PHE 4 16.528 13.062 12.508 18 HB2 PHE 4 HB2 PHE 4 18.895 12.782 12.956 19 HB3 PHE 4 HB3 PHE 4 19.298 14.101 11.865 20 HD1 PHE 4 HD1 PHE 4 16.856 13.726 14.675 21 HD2 PHE 4 HD2 PHE 4 20.131 15.882 13.021 22 HE1 PHE 4 HE1 PHE 4 16.762 15.308 16.558 23 HE2 PHE 4 HE2 PHE 4 20.045 17.465 14.900 24 HZ PHE 4 HZ PHE 4 18.359 17.180 16.673 25 H THR 5 H THR 5 18.286 15.253 10.277 26 HA THR 5 HA THR 5 16.402 17.359 10.835 27 HB THR 5 HB THR 5 18.758 17.358 8.954 28 HG1 THR 5 HG1 THR 5 19.607 17.293 10.970 29 HG21 THR 5 HG21 THR 5 17.236 19.056 8.242 30 HG22 THR 5 HG22 THR 5 18.521 19.858 9.145 31 HG23 THR 5 HG23 THR 5 16.952 19.583 9.901 32 H LYS 6 H LYS 6 17.432 15.521 8.122 33 HA LYS 6 HA LYS 6 15.374 16.515 6.375 34 HB2 LYS 6 HB2 LYS 6 17.402 15.971 5.293 35 HB3 LYS 6 HB3 LYS 6 17.523 14.423 6.110 36 HG2 LYS 6 HG2 LYS 6 15.142 14.686 4.434 37 HG3 LYS 6 HG3 LYS 6 16.665 14.802 3.552 38 HD2 LYS 6 HD2 LYS 6 17.374 12.679 4.278 39 HD3 LYS 6 HD3 LYS 6 16.144 12.608 5.540 40 HE2 LYS 6 HE2 LYS 6 15.285 12.821 2.693 41 HE3 LYS 6 HE3 LYS 6 15.863 11.269 3.297 42 HZ1 LYS 6 HZ1 LYS 6 14.094 11.674 5.119 43 H ALA 7 H ALA 7 15.368 14.332 8.910 44 HA ALA 7 HA ALA 7 13.757 12.260 7.858 45 HB1 ALA 7 HB1 ALA 7 13.240 11.782 10.272 46 HB2 ALA 7 HB2 ALA 7 14.207 13.198 10.680 47 HB3 ALA 7 HB3 ALA 7 14.956 11.823 9.868 48 H ARG 8 H ARG 8 12.929 15.149 9.736 49 HA ARG 8 HA ARG 8 10.146 14.765 9.775 50 HB2 ARG 8 HB2 ARG 8 12.026 16.895 10.351 51 HB3 ARG 8 HB3 ARG 8 10.579 17.523 9.580 52 HG2 ARG 8 HG2 ARG 8 10.302 17.618 11.959 53 HG3 ARG 8 HG3 ARG 8 9.214 16.391 11.309 54 HD2 ARG 8 HD2 ARG 8 10.780 14.640 11.965 55 HD3 ARG 8 HD3 ARG 8 11.897 15.856 12.584 56 HE ARG 8 HE ARG 8 9.672 14.765 13.941 57 HH11 ARG 8 HH11 ARG 8 11.417 17.777 13.533 58 HH12 ARG 8 HH12 ARG 8 10.864 18.440 15.032 59 HH21 ARG 8 HH21 ARG 8 8.956 15.648 15.919 60 HH22 ARG 8 HH22 ARG 8 9.471 17.234 16.385 61 H LYS 9 H LYS 9 12.347 15.934 7.404 62 HA LYS 9 HA LYS 9 10.485 17.229 5.699 63 HB2 LYS 9 HB2 LYS 9 13.272 16.781 5.729 64 HB3 LYS 9 HB3 LYS 9 12.686 16.121 4.209 65 HG2 LYS 9 HG2 LYS 9 12.219 18.925 5.207 66 HG3 LYS 9 HG3 LYS 9 13.387 18.441 3.976 67 HD2 LYS 9 HD2 LYS 9 11.539 17.622 2.571 68 HD3 LYS 9 HD3 LYS 9 10.387 18.154 3.797 69 HE2 LYS 9 HE2 LYS 9 10.528 19.794 2.020 70 HE3 LYS 9 HE3 LYS 9 11.175 20.464 3.515 71 HZ1 LYS 9 HZ1 LYS 9 13.360 20.269 2.730 72 HZ2 LYS 9 HZ2 LYS 9 12.490 20.882 1.416 73 HZ3 LYS 9 HZ3 LYS 9 12.919 19.248 1.454 74 H ASP 10 H ASP 10 11.984 14.005 5.518 75 HA ASP 10 HA ASP 10 10.471 13.151 3.282 76 HB2 ASP 10 HB2 ASP 10 11.997 11.579 5.360 77 HB3 ASP 10 HB3 ASP 10 11.262 10.860 3.933 78 H LYS 11 H LYS 11 9.948 12.840 6.776 79 HA LYS 11 HA LYS 11 7.767 11.012 6.499 80 HB2 LYS 11 HB2 LYS 11 9.317 11.536 8.580 81 HB3 LYS 11 HB3 LYS 11 8.063 12.713 8.938 82 HG2 LYS 11 HG2 LYS 11 7.780 9.723 8.726 83 HG3 LYS 11 HG3 LYS 11 7.544 10.741 10.147 84 HD2 LYS 11 HD2 LYS 11 5.846 10.885 7.658 85 HD3 LYS 11 HD3 LYS 11 5.428 9.945 9.088 86 HE2 LYS 11 HE2 LYS 11 4.861 11.771 10.291 87 HE3 LYS 11 HE3 LYS 11 6.115 12.772 9.565 88 HZ1 LYS 11 HZ1 LYS 11 4.376 13.654 8.397 89 H ARG 12 H ARG 12 7.897 14.442 7.496 90 HA ARG 12 HA ARG 12 5.168 14.913 7.565 91 HB2 ARG 12 HB2 ARG 12 7.065 16.474 8.278 92 HB3 ARG 12 HB3 ARG 12 7.139 16.971 6.592 93 HG2 ARG 12 HG2 ARG 12 4.874 17.775 6.675 94 HG3 ARG 12 HG3 ARG 12 4.674 17.149 8.313 95 HD2 ARG 12 HD2 ARG 12 6.576 18.665 8.993 96 HD3 ARG 12 HD3 ARG 12 6.452 19.402 7.397 97 HE ARG 12 HE ARG 12 4.658 20.575 8.155 98 HH11 ARG 12 HH11 ARG 12 5.028 17.761 10.215 99 HH12 ARG 12 HH12 ARG 12 3.730 18.211 11.267 100 HH21 ARG 12 HH21 ARG 12 2.951 21.160 9.553 101 HH22 ARG 12 HH22 ARG 12 2.553 20.139 10.893 102 H LYS 13 H LYS 13 7.328 14.628 4.859 103 HA LYS 13 HA LYS 13 5.538 15.774 2.948 104 HB2 LYS 13 HB2 LYS 13 7.996 15.621 2.586 105 HB3 LYS 13 HB3 LYS 13 7.841 13.876 2.462 106 HG2 LYS 13 HG2 LYS 13 8.012 14.881 0.267 107 HG3 LYS 13 HG3 LYS 13 6.425 14.144 0.484 108 HD2 LYS 13 HD2 LYS 13 5.459 16.332 0.960 109 HD3 LYS 13 HD3 LYS 13 7.049 17.080 0.802 110 HE2 LYS 13 HE2 LYS 13 5.740 17.392 -1.226 111 HE3 LYS 13 HE3 LYS 13 7.149 16.381 -1.539 112 HZ1 LYS 13 HZ1 LYS 13 4.423 15.312 -1.038 113 HZ2 LYS 13 HZ2 LYS 13 5.781 14.444 -1.551 114 HZ3 LYS 13 HZ3 LYS 13 5.066 15.577 -2.581 115 H LEU 14 H LEU 14 6.399 12.422 3.767 116 HA LEU 14 HA LEU 14 4.498 11.294 1.982 117 HB2 LEU 14 HB2 LEU 14 4.971 9.170 3.095 118 HB3 LEU 14 HB3 LEU 14 6.434 10.020 2.647 119 HG LEU 14 HG LEU 14 6.611 10.787 5.041 120 HD11 LEU 14 HD11 LEU 14 5.360 9.124 6.605 121 HD12 LEU 14 HD12 LEU 14 4.226 9.010 5.260 122 HD13 LEU 14 HD13 LEU 14 4.541 10.569 6.018 123 HD21 LEU 14 HD21 LEU 14 7.804 8.913 5.648 124 HD22 LEU 14 HD22 LEU 14 7.701 8.717 3.898 125 HD23 LEU 14 HD23 LEU 14 6.621 7.805 4.952 126 H ASP 15 H ASP 15 4.065 12.880 4.952 127 HA ASP 15 HA ASP 15 1.746 11.306 5.745 128 HB2 ASP 15 HB2 ASP 15 2.868 13.865 6.906 129 HB3 ASP 15 HB3 ASP 15 1.485 12.998 7.558 130 HN1 NH2 16 HN1 NH2 16 2.354 14.655 4.704 131 HN2 NH2 16 HN2 NH2 16 0.764 14.932 4.089 Start of MODEL 7 1 H1 PHE 1 H1 PHE 1 17.724 11.398 5.428 2 HA PHE 1 HA PHE 1 19.917 11.125 6.372 3 HB2 PHE 1 HB2 PHE 1 19.176 13.619 7.918 4 HB3 PHE 1 HB3 PHE 1 20.627 12.667 8.205 5 HD1 PHE 1 HD1 PHE 1 18.890 14.198 5.263 6 HD2 PHE 1 HD2 PHE 1 22.551 13.528 7.329 7 HE1 PHE 1 HE1 PHE 1 20.088 15.504 3.558 8 HE2 PHE 1 HE2 PHE 1 23.754 14.835 5.628 9 HZ PHE 1 HZ PHE 1 22.522 15.826 3.740 10 H GLY 2 H GLY 2 20.208 9.645 7.956 11 HA2 GLY 2 HA2 GLY 2 17.979 8.577 9.305 12 HA3 GLY 2 HA3 GLY 2 19.656 8.158 9.613 13 H GLY 3 H GLY 3 20.464 10.852 10.362 14 HA2 GLY 3 HA2 GLY 3 20.044 10.747 13.123 15 HA3 GLY 3 HA3 GLY 3 20.662 12.136 12.247 16 H PHE 4 H PHE 4 19.323 13.875 11.840 17 HA PHE 4 HA PHE 4 16.492 13.766 12.110 18 HB2 PHE 4 HB2 PHE 4 17.092 13.550 14.491 19 HB3 PHE 4 HB3 PHE 4 18.023 15.039 14.394 20 HD1 PHE 4 HD1 PHE 4 14.646 14.217 13.057 21 HD2 PHE 4 HD2 PHE 4 16.949 16.558 15.763 22 HE1 PHE 4 HE1 PHE 4 12.637 15.508 13.643 23 HE2 PHE 4 HE2 PHE 4 14.942 17.854 16.354 24 HZ PHE 4 HZ PHE 4 12.783 17.329 15.292 25 H THR 5 H THR 5 17.873 14.731 10.028 26 HA THR 5 HA THR 5 18.063 17.613 10.313 27 HB THR 5 HB THR 5 18.739 16.086 7.820 28 HG1 THR 5 HG1 THR 5 20.406 16.544 10.094 29 HG21 THR 5 HG21 THR 5 19.623 18.022 7.085 30 HG22 THR 5 HG22 THR 5 20.390 18.362 8.636 31 HG23 THR 5 HG23 THR 5 18.697 18.784 8.379 32 H LYS 6 H LYS 6 17.468 17.306 7.224 33 HA LYS 6 HA LYS 6 14.727 18.176 7.485 34 HB2 LYS 6 HB2 LYS 6 16.291 19.287 5.905 35 HB3 LYS 6 HB3 LYS 6 16.410 17.788 4.996 36 HG2 LYS 6 HG2 LYS 6 13.717 18.170 5.038 37 HG3 LYS 6 HG3 LYS 6 14.310 19.828 5.006 38 HD2 LYS 6 HD2 LYS 6 15.254 19.603 2.936 39 HD3 LYS 6 HD3 LYS 6 15.543 17.873 3.136 40 HE2 LYS 6 HE2 LYS 6 12.857 19.172 2.675 41 HE3 LYS 6 HE3 LYS 6 13.810 18.322 1.459 42 HZ1 LYS 6 HZ1 LYS 6 13.512 16.478 3.429 43 H ALA 7 H ALA 7 15.597 15.308 8.036 44 HA ALA 7 HA ALA 7 14.327 13.835 5.898 45 HB1 ALA 7 HB1 ALA 7 15.076 11.881 6.922 46 HB2 ALA 7 HB2 ALA 7 15.124 12.630 8.518 47 HB3 ALA 7 HB3 ALA 7 16.332 13.057 7.306 48 H ARG 8 H ARG 8 13.647 14.374 9.321 49 HA ARG 8 HA ARG 8 11.196 13.017 9.420 50 HB2 ARG 8 HB2 ARG 8 12.218 15.394 10.970 51 HB3 ARG 8 HB3 ARG 8 10.758 14.509 11.387 52 HG2 ARG 8 HG2 ARG 8 13.563 13.410 11.346 53 HG3 ARG 8 HG3 ARG 8 12.615 13.805 12.779 54 HD2 ARG 8 HD2 ARG 8 10.974 12.096 12.162 55 HD3 ARG 8 HD3 ARG 8 11.922 11.700 10.730 56 HE ARG 8 HE ARG 8 12.363 10.763 13.364 57 HH11 ARG 8 HH11 ARG 8 14.094 11.733 10.472 58 HH12 ARG 8 HH12 ARG 8 15.507 10.816 10.866 59 HH21 ARG 8 HH21 ARG 8 14.228 9.559 13.870 60 HH22 ARG 8 HH22 ARG 8 15.583 9.580 12.793 61 H LYS 9 H LYS 9 12.098 16.138 8.304 62 HA LYS 9 HA LYS 9 9.516 17.338 8.290 63 HB2 LYS 9 HB2 LYS 9 11.864 18.439 8.111 64 HB3 LYS 9 HB3 LYS 9 11.717 18.113 6.392 65 HG2 LYS 9 HG2 LYS 9 9.768 19.744 8.009 66 HG3 LYS 9 HG3 LYS 9 11.064 20.405 7.015 67 HD2 LYS 9 HD2 LYS 9 8.779 18.710 6.005 68 HD3 LYS 9 HD3 LYS 9 8.880 20.465 5.882 69 HE2 LYS 9 HE2 LYS 9 10.897 20.260 4.520 70 HE3 LYS 9 HE3 LYS 9 10.816 18.504 4.652 71 HZ1 LYS 9 HZ1 LYS 9 8.788 20.247 3.357 72 HZ2 LYS 9 HZ2 LYS 9 8.677 18.566 3.508 73 HZ3 LYS 9 HZ3 LYS 9 9.899 19.251 2.559 74 H ASP 10 H ASP 10 11.495 16.095 5.594 75 HA ASP 10 HA ASP 10 9.348 16.202 3.731 76 HB2 ASP 10 HB2 ASP 10 12.072 14.916 3.631 77 HB3 ASP 10 HB3 ASP 10 10.928 14.806 2.297 78 H LYS 11 H LYS 11 10.421 13.752 5.981 79 HA LYS 11 HA LYS 11 9.035 11.602 4.654 80 HB2 LYS 11 HB2 LYS 11 10.961 10.976 5.908 81 HB3 LYS 11 HB3 LYS 11 10.406 11.846 7.328 82 HG2 LYS 11 HG2 LYS 11 10.056 9.620 7.870 83 HG3 LYS 11 HG3 LYS 11 8.464 10.174 7.366 84 HD2 LYS 11 HD2 LYS 11 10.393 8.713 5.564 85 HD3 LYS 11 HD3 LYS 11 9.128 7.919 6.498 86 HE2 LYS 11 HE2 LYS 11 8.761 9.957 4.306 87 HE3 LYS 11 HE3 LYS 11 8.381 8.241 4.229 88 HZ1 LYS 11 HZ1 LYS 11 6.988 9.840 6.233 89 H ARG 12 H ARG 12 8.629 13.000 7.904 90 HA ARG 12 HA ARG 12 6.157 11.943 8.493 91 HB2 ARG 12 HB2 ARG 12 7.821 13.480 9.866 92 HB3 ARG 12 HB3 ARG 12 6.738 14.755 9.333 93 HG2 ARG 12 HG2 ARG 12 5.915 12.307 10.885 94 HG3 ARG 12 HG3 ARG 12 6.179 13.910 11.567 95 HD2 ARG 12 HD2 ARG 12 4.384 14.775 10.079 96 HD3 ARG 12 HD3 ARG 12 4.080 13.122 9.552 97 HE ARG 12 HE ARG 12 3.154 14.332 11.937 98 HH11 ARG 12 HH11 ARG 12 4.265 11.259 10.662 99 HH12 ARG 12 HH12 ARG 12 3.442 10.327 11.866 100 HH21 ARG 12 HH21 ARG 12 2.073 13.092 13.514 101 HH22 ARG 12 HH22 ARG 12 2.198 11.365 13.482 102 H LYS 13 H LYS 13 6.936 14.738 6.492 103 HA LYS 13 HA LYS 13 4.177 15.540 6.279 104 HB2 LYS 13 HB2 LYS 13 5.965 17.215 6.182 105 HB3 LYS 13 HB3 LYS 13 6.586 16.470 4.717 106 HG2 LYS 13 HG2 LYS 13 5.311 18.474 4.212 107 HG3 LYS 13 HG3 LYS 13 4.531 17.043 3.539 108 HD2 LYS 13 HD2 LYS 13 2.883 18.523 4.547 109 HD3 LYS 13 HD3 LYS 13 2.979 17.005 5.440 110 HE2 LYS 13 HE2 LYS 13 4.436 18.099 7.097 111 HE3 LYS 13 HE3 LYS 13 4.278 19.616 6.214 112 HZ1 LYS 13 HZ1 LYS 13 2.768 19.488 8.111 113 HZ2 LYS 13 HZ2 LYS 13 2.031 18.117 7.450 114 HZ3 LYS 13 HZ3 LYS 13 1.915 19.604 6.653 115 H LEU 14 H LEU 14 6.508 14.137 3.980 116 HA LEU 14 HA LEU 14 4.665 13.900 1.866 117 HB2 LEU 14 HB2 LEU 14 7.110 13.785 1.584 118 HB3 LEU 14 HB3 LEU 14 7.125 12.235 2.403 119 HG LEU 14 HG LEU 14 5.710 11.305 0.577 120 HD11 LEU 14 HD11 LEU 14 5.617 12.619 -1.542 121 HD12 LEU 14 HD12 LEU 14 6.165 14.026 -0.630 122 HD13 LEU 14 HD13 LEU 14 4.623 13.266 -0.238 123 HD21 LEU 14 HD21 LEU 14 8.276 12.545 -0.404 124 HD22 LEU 14 HD22 LEU 14 7.494 11.087 -1.014 125 HD23 LEU 14 HD23 LEU 14 8.183 11.103 0.608 126 H ASP 15 H ASP 15 5.052 12.026 4.748 127 HA ASP 15 HA ASP 15 3.545 9.789 3.585 128 HB2 ASP 15 HB2 ASP 15 4.872 9.988 6.298 129 HB3 ASP 15 HB3 ASP 15 4.102 8.552 5.627 130 HN1 NH2 16 HN1 NH2 16 3.420 11.803 6.523 131 HN2 NH2 16 HN2 NH2 16 1.704 11.726 6.699 Start of MODEL 8 1 H1 PHE 1 H1 PHE 1 21.124 16.647 7.763 2 HA PHE 1 HA PHE 1 23.352 16.109 9.592 3 HB2 PHE 1 HB2 PHE 1 20.438 16.321 10.382 4 HB3 PHE 1 HB3 PHE 1 21.678 15.620 11.411 5 HD1 PHE 1 HD1 PHE 1 21.336 18.747 9.371 6 HD2 PHE 1 HD2 PHE 1 22.336 16.981 13.112 7 HE1 PHE 1 HE1 PHE 1 21.839 20.973 10.283 8 HE2 PHE 1 HE2 PHE 1 22.837 19.206 14.031 9 HZ PHE 1 HZ PHE 1 22.590 21.206 12.617 10 H GLY 2 H GLY 2 22.170 13.930 10.946 11 HA2 GLY 2 HA2 GLY 2 22.442 11.902 8.923 12 HA3 GLY 2 HA3 GLY 2 22.229 11.640 10.644 13 H GLY 3 H GLY 3 20.532 10.413 10.977 14 HA2 GLY 3 HA2 GLY 3 18.309 10.298 9.147 15 HA3 GLY 3 HA3 GLY 3 18.522 9.336 10.601 16 H PHE 4 H PHE 4 18.041 12.777 9.769 17 HA PHE 4 HA PHE 4 15.656 12.867 11.400 18 HB2 PHE 4 HB2 PHE 4 17.366 13.240 13.101 19 HB3 PHE 4 HB3 PHE 4 18.079 14.527 12.132 20 HD1 PHE 4 HD1 PHE 4 14.580 13.714 13.161 21 HD2 PHE 4 HD2 PHE 4 17.734 16.570 13.107 22 HE1 PHE 4 HE1 PHE 4 13.106 15.355 14.248 23 HE2 PHE 4 HE2 PHE 4 16.265 18.217 14.195 24 HZ PHE 4 HZ PHE 4 13.947 17.611 14.767 25 H THR 5 H THR 5 18.070 14.768 9.588 26 HA THR 5 HA THR 5 16.320 16.895 9.009 27 HB THR 5 HB THR 5 17.944 17.426 7.118 28 HG1 THR 5 HG1 THR 5 19.031 15.627 6.665 29 HG21 THR 5 HG21 THR 5 18.217 18.645 9.114 30 HG22 THR 5 HG22 THR 5 19.810 17.986 8.748 31 HG23 THR 5 HG23 THR 5 18.813 17.235 9.993 32 H LYS 6 H LYS 6 17.415 14.307 6.998 33 HA LYS 6 HA LYS 6 15.586 14.846 4.880 34 HB2 LYS 6 HB2 LYS 6 17.578 13.660 4.299 35 HB3 LYS 6 HB3 LYS 6 17.297 12.445 5.537 36 HG2 LYS 6 HG2 LYS 6 16.844 11.565 3.318 37 HG3 LYS 6 HG3 LYS 6 15.377 11.601 4.293 38 HD2 LYS 6 HD2 LYS 6 14.969 13.898 3.154 39 HD3 LYS 6 HD3 LYS 6 16.159 13.341 1.978 40 HE2 LYS 6 HE2 LYS 6 13.978 12.803 1.149 41 HE3 LYS 6 HE3 LYS 6 14.766 11.300 1.631 42 HZ1 LYS 6 HZ1 LYS 6 13.415 11.592 3.771 43 H ALA 7 H ALA 7 15.332 13.255 7.925 44 HA ALA 7 HA ALA 7 13.127 11.570 7.175 45 HB1 ALA 7 HB1 ALA 7 13.198 10.700 9.290 46 HB2 ALA 7 HB2 ALA 7 13.616 12.247 10.025 47 HB3 ALA 7 HB3 ALA 7 14.844 11.319 9.163 48 H ARG 8 H ARG 8 13.460 14.573 8.993 49 HA ARG 8 HA ARG 8 10.742 14.964 9.573 50 HB2 ARG 8 HB2 ARG 8 13.186 16.429 9.760 51 HB3 ARG 8 HB3 ARG 8 11.984 17.468 9.016 52 HG2 ARG 8 HG2 ARG 8 11.633 16.030 11.640 53 HG3 ARG 8 HG3 ARG 8 12.102 17.721 11.464 54 HD2 ARG 8 HD2 ARG 8 9.943 17.986 10.112 55 HD3 ARG 8 HD3 ARG 8 9.485 16.417 10.774 56 HE ARG 8 HE ARG 8 9.373 18.905 12.109 57 HH11 ARG 8 HH11 ARG 8 10.074 15.518 12.695 58 HH12 ARG 8 HH12 ARG 8 9.751 15.624 14.393 59 HH21 ARG 8 HH21 ARG 8 8.952 19.029 14.348 60 HH22 ARG 8 HH22 ARG 8 9.123 17.613 15.332 61 H LYS 9 H LYS 9 12.649 15.497 6.723 62 HA LYS 9 HA LYS 9 10.793 17.183 5.354 63 HB2 LYS 9 HB2 LYS 9 13.364 16.701 4.953 64 HB3 LYS 9 HB3 LYS 9 12.736 15.462 3.876 65 HG2 LYS 9 HG2 LYS 9 13.170 17.398 2.576 66 HG3 LYS 9 HG3 LYS 9 11.418 17.242 2.720 67 HD2 LYS 9 HD2 LYS 9 11.387 18.924 4.473 68 HD3 LYS 9 HD3 LYS 9 13.147 19.038 4.422 69 HE2 LYS 9 HE2 LYS 9 13.018 19.829 2.105 70 HE3 LYS 9 HE3 LYS 9 11.259 19.729 2.173 71 HZ1 LYS 9 HZ1 LYS 9 11.965 21.982 2.551 72 HZ2 LYS 9 HZ2 LYS 9 12.985 21.506 3.814 73 HZ3 LYS 9 HZ3 LYS 9 11.307 21.368 3.984 74 H ASP 10 H ASP 10 11.702 13.776 4.840 75 HA ASP 10 HA ASP 10 9.551 13.280 3.038 76 HB2 ASP 10 HB2 ASP 10 11.413 11.376 4.469 77 HB3 ASP 10 HB3 ASP 10 10.282 10.905 3.203 78 H LYS 11 H LYS 11 9.809 13.125 6.518 79 HA LYS 11 HA LYS 11 7.649 11.274 6.884 80 HB2 LYS 11 HB2 LYS 11 9.468 11.692 8.571 81 HB3 LYS 11 HB3 LYS 11 8.750 13.264 8.879 82 HG2 LYS 11 HG2 LYS 11 7.252 10.677 9.251 83 HG3 LYS 11 HG3 LYS 11 8.198 11.440 10.527 84 HD2 LYS 11 HD2 LYS 11 6.457 12.721 11.034 85 HD3 LYS 11 HD3 LYS 11 6.526 13.439 9.425 86 HE2 LYS 11 HE2 LYS 11 5.297 10.996 8.998 87 HE3 LYS 11 HE3 LYS 11 4.634 11.529 10.543 88 HZ1 LYS 11 HZ1 LYS 11 4.507 13.698 8.821 89 H ARG 12 H ARG 12 7.936 14.774 7.509 90 HA ARG 12 HA ARG 12 5.209 15.229 7.950 91 HB2 ARG 12 HB2 ARG 12 7.299 17.148 6.906 92 HB3 ARG 12 HB3 ARG 12 5.704 17.612 7.484 93 HG2 ARG 12 HG2 ARG 12 6.294 16.624 9.695 94 HG3 ARG 12 HG3 ARG 12 7.933 16.382 9.089 95 HD2 ARG 12 HD2 ARG 12 7.846 18.425 10.365 96 HD3 ARG 12 HD3 ARG 12 8.094 18.814 8.665 97 HE ARG 12 HE ARG 12 5.351 18.891 9.167 98 HH11 ARG 12 HH11 ARG 12 8.229 20.648 10.126 99 HH12 ARG 12 HH12 ARG 12 7.384 22.142 10.358 100 HH21 ARG 12 HH21 ARG 12 4.248 20.861 9.474 101 HH22 ARG 12 HH22 ARG 12 5.125 22.264 9.989 102 H LYS 13 H LYS 13 7.045 14.990 4.961 103 HA LYS 13 HA LYS 13 5.067 16.179 3.301 104 HB2 LYS 13 HB2 LYS 13 7.615 15.535 2.854 105 HB3 LYS 13 HB3 LYS 13 6.874 14.092 2.179 106 HG2 LYS 13 HG2 LYS 13 7.260 15.689 0.428 107 HG3 LYS 13 HG3 LYS 13 5.521 15.532 0.691 108 HD2 LYS 13 HD2 LYS 13 5.439 17.589 1.897 109 HD3 LYS 13 HD3 LYS 13 7.200 17.700 1.943 110 HE2 LYS 13 HE2 LYS 13 7.204 17.894 -0.529 111 HE3 LYS 13 HE3 LYS 13 5.441 17.903 -0.501 112 HZ1 LYS 13 HZ1 LYS 13 5.753 19.873 1.107 113 HZ2 LYS 13 HZ2 LYS 13 5.969 20.135 -0.551 114 HZ3 LYS 13 HZ3 LYS 13 7.315 19.963 0.460 115 H LEU 14 H LEU 14 5.799 12.797 4.095 116 HA LEU 14 HA LEU 14 3.688 11.724 2.529 117 HB2 LEU 14 HB2 LEU 14 5.522 10.674 4.623 118 HB3 LEU 14 HB3 LEU 14 4.062 9.763 4.295 119 HG LEU 14 HG LEU 14 5.936 8.869 3.030 120 HD11 LEU 14 HD11 LEU 14 4.138 10.275 1.079 121 HD12 LEU 14 HD12 LEU 14 3.585 8.941 2.092 122 HD13 LEU 14 HD13 LEU 14 4.891 8.686 0.935 123 HD21 LEU 14 HD21 LEU 14 7.492 10.453 2.558 124 HD22 LEU 14 HD22 LEU 14 6.291 11.707 2.248 125 HD23 LEU 14 HD23 LEU 14 6.621 10.481 1.025 126 H ASP 15 H ASP 15 3.690 13.405 5.511 127 HA ASP 15 HA ASP 15 1.200 12.176 6.422 128 HB2 ASP 15 HB2 ASP 15 2.878 14.384 7.639 129 HB3 ASP 15 HB3 ASP 15 1.387 13.767 8.343 130 HN1 NH2 16 HN1 NH2 16 2.347 15.417 5.497 131 HN2 NH2 16 HN2 NH2 16 0.798 16.010 5.014 Start of MODEL 9 1 H1 PHE 1 H1 PHE 1 24.171 16.066 12.540 2 HA PHE 1 HA PHE 1 24.655 14.131 13.847 3 HB2 PHE 1 HB2 PHE 1 24.277 15.280 15.983 4 HB3 PHE 1 HB3 PHE 1 22.540 15.242 15.707 5 HD1 PHE 1 HD1 PHE 1 25.195 12.642 15.351 6 HD2 PHE 1 HD2 PHE 1 21.575 13.836 17.242 7 HE1 PHE 1 HE1 PHE 1 25.066 10.458 16.472 8 HE2 PHE 1 HE2 PHE 1 21.440 11.655 18.369 9 HZ PHE 1 HZ PHE 1 23.186 9.961 17.984 10 H GLY 2 H GLY 2 21.329 15.358 13.468 11 HA2 GLY 2 HA2 GLY 2 20.059 12.871 13.193 12 HA3 GLY 2 HA3 GLY 2 19.448 14.397 12.577 13 H GLY 3 H GLY 3 20.195 11.372 11.695 14 HA2 GLY 3 HA2 GLY 3 21.516 11.868 9.183 15 HA3 GLY 3 HA3 GLY 3 20.873 10.332 9.744 16 H PHE 4 H PHE 4 18.213 11.427 10.291 17 HA PHE 4 HA PHE 4 17.134 11.171 7.631 18 HB2 PHE 4 HB2 PHE 4 15.668 11.663 10.232 19 HB3 PHE 4 HB3 PHE 4 14.959 11.122 8.719 20 HD1 PHE 4 HD1 PHE 4 15.245 8.834 7.954 21 HD2 PHE 4 HD2 PHE 4 16.907 10.157 11.641 22 HE1 PHE 4 HE1 PHE 4 15.594 6.494 8.633 23 HE2 PHE 4 HE2 PHE 4 17.261 7.822 12.325 24 HZ PHE 4 HZ PHE 4 16.600 5.986 10.823 25 H THR 5 H THR 5 18.511 13.386 7.370 26 HA THR 5 HA THR 5 17.250 15.763 8.172 27 HB THR 5 HB THR 5 19.137 15.341 5.870 28 HG1 THR 5 HG1 THR 5 19.620 16.197 8.549 29 HG21 THR 5 HG21 THR 5 19.638 17.792 6.219 30 HG22 THR 5 HG22 THR 5 18.192 17.865 7.224 31 HG23 THR 5 HG23 THR 5 18.059 17.435 5.519 32 H LYS 6 H LYS 6 17.406 14.289 5.058 33 HA LYS 6 HA LYS 6 15.360 15.914 3.909 34 HB2 LYS 6 HB2 LYS 6 16.920 15.092 2.362 35 HB3 LYS 6 HB3 LYS 6 16.841 13.459 3.005 36 HG2 LYS 6 HG2 LYS 6 14.374 14.586 1.801 37 HG3 LYS 6 HG3 LYS 6 15.694 14.141 0.718 38 HD2 LYS 6 HD2 LYS 6 15.600 11.895 1.322 39 HD3 LYS 6 HD3 LYS 6 14.758 12.235 2.833 40 HE2 LYS 6 HE2 LYS 6 13.243 13.107 0.520 41 HE3 LYS 6 HE3 LYS 6 13.620 11.386 0.451 42 HZ1 LYS 6 HZ1 LYS 6 12.703 11.826 3.002 43 H ALA 7 H ALA 7 15.228 13.293 6.046 44 HA ALA 7 HA ALA 7 12.887 12.037 5.039 45 HB1 ALA 7 HB1 ALA 7 13.478 11.882 7.940 46 HB2 ALA 7 HB2 ALA 7 14.669 11.224 6.818 47 HB3 ALA 7 HB3 ALA 7 13.016 10.609 6.808 48 H ARG 8 H ARG 8 13.382 14.812 7.103 49 HA ARG 8 HA ARG 8 10.857 14.968 8.286 50 HB2 ARG 8 HB2 ARG 8 12.939 16.953 7.525 51 HB3 ARG 8 HB3 ARG 8 11.341 17.560 7.935 52 HG2 ARG 8 HG2 ARG 8 12.597 17.640 9.924 53 HG3 ARG 8 HG3 ARG 8 11.525 16.251 10.086 54 HD2 ARG 8 HD2 ARG 8 13.653 15.553 10.869 55 HD3 ARG 8 HD3 ARG 8 13.436 14.818 9.281 56 HE ARG 8 HE ARG 8 15.273 15.954 8.584 57 HH11 ARG 8 HH11 ARG 8 13.996 17.641 11.376 58 HH12 ARG 8 HH12 ARG 8 15.239 18.845 11.369 59 HH21 ARG 8 HH21 ARG 8 16.900 17.544 8.581 60 HH22 ARG 8 HH22 ARG 8 16.887 18.791 9.780 61 H LYS 9 H LYS 9 11.953 15.828 5.069 62 HA LYS 9 HA LYS 9 9.528 17.142 4.280 63 HB2 LYS 9 HB2 LYS 9 11.818 15.998 2.681 64 HB3 LYS 9 HB3 LYS 9 10.436 16.794 1.939 65 HG2 LYS 9 HG2 LYS 9 10.968 18.830 3.251 66 HG3 LYS 9 HG3 LYS 9 12.418 18.016 3.845 67 HD2 LYS 9 HD2 LYS 9 13.331 17.870 1.645 68 HD3 LYS 9 HD3 LYS 9 11.818 18.417 0.920 69 HE2 LYS 9 HE2 LYS 9 13.506 20.079 2.784 70 HE3 LYS 9 HE3 LYS 9 13.601 20.157 1.025 71 HZ1 LYS 9 HZ1 LYS 9 11.104 20.631 1.154 72 HZ2 LYS 9 HZ2 LYS 9 12.167 21.872 1.592 73 HZ3 LYS 9 HZ3 LYS 9 11.379 20.973 2.790 74 H ASP 10 H ASP 10 10.871 13.906 3.716 75 HA ASP 10 HA ASP 10 8.663 12.931 2.229 76 HB2 ASP 10 HB2 ASP 10 10.777 11.427 3.784 77 HB3 ASP 10 HB3 ASP 10 9.648 10.693 2.649 78 H LYS 11 H LYS 11 9.395 12.983 5.679 79 HA LYS 11 HA LYS 11 7.164 11.274 6.359 80 HB2 LYS 11 HB2 LYS 11 9.466 11.671 7.642 81 HB3 LYS 11 HB3 LYS 11 8.547 12.964 8.402 82 HG2 LYS 11 HG2 LYS 11 7.982 10.009 8.470 83 HG3 LYS 11 HG3 LYS 11 8.397 11.069 9.816 84 HD2 LYS 11 HD2 LYS 11 5.877 11.308 8.176 85 HD3 LYS 11 HD3 LYS 11 5.986 10.452 9.713 86 HE2 LYS 11 HE2 LYS 11 6.089 12.364 10.927 87 HE3 LYS 11 HE3 LYS 11 6.998 13.229 9.688 88 HZ1 LYS 11 HZ1 LYS 11 5.003 14.179 9.162 89 H ARG 12 H ARG 12 8.054 14.675 6.882 90 HA ARG 12 HA ARG 12 5.776 15.620 8.095 91 HB2 ARG 12 HB2 ARG 12 7.883 16.798 6.384 92 HB3 ARG 12 HB3 ARG 12 6.396 17.726 6.505 93 HG2 ARG 12 HG2 ARG 12 7.677 16.729 9.005 94 HG3 ARG 12 HG3 ARG 12 8.367 18.128 8.176 95 HD2 ARG 12 HD2 ARG 12 5.491 17.864 9.059 96 HD3 ARG 12 HD3 ARG 12 6.740 18.774 9.913 97 HE ARG 12 HE ARG 12 6.684 19.724 7.306 98 HH11 ARG 12 HH11 ARG 12 4.498 19.636 10.051 99 HH12 ARG 12 HH12 ARG 12 3.679 21.090 9.589 100 HH21 ARG 12 HH21 ARG 12 5.608 21.629 6.721 101 HH22 ARG 12 HH22 ARG 12 4.309 22.222 7.701 102 H LYS 13 H LYS 13 6.299 14.829 4.720 103 HA LYS 13 HA LYS 13 3.758 15.938 3.896 104 HB2 LYS 13 HB2 LYS 13 5.820 14.281 2.451 105 HB3 LYS 13 HB3 LYS 13 4.308 14.771 1.708 106 HG2 LYS 13 HG2 LYS 13 6.409 16.643 2.783 107 HG3 LYS 13 HG3 LYS 13 6.173 16.230 1.085 108 HD2 LYS 13 HD2 LYS 13 4.014 17.469 2.785 109 HD3 LYS 13 HD3 LYS 13 5.169 18.427 1.860 110 HE2 LYS 13 HE2 LYS 13 3.195 18.230 0.544 111 HE3 LYS 13 HE3 LYS 13 4.418 17.195 -0.188 112 HZ1 LYS 13 HZ1 LYS 13 1.935 16.401 0.314 113 HZ2 LYS 13 HZ2 LYS 13 2.671 15.919 1.757 114 HZ3 LYS 13 HZ3 LYS 13 3.253 15.341 0.276 115 H LEU 14 H LEU 14 5.104 12.714 4.433 116 HA LEU 14 HA LEU 14 2.851 11.223 3.676 117 HB2 LEU 14 HB2 LEU 14 5.307 10.525 4.340 118 HB3 LEU 14 HB3 LEU 14 4.607 10.337 5.932 119 HG LEU 14 HG LEU 14 4.719 8.208 4.727 120 HD11 LEU 14 HD11 LEU 14 1.814 8.882 4.837 121 HD12 LEU 14 HD12 LEU 14 2.784 8.887 6.310 122 HD13 LEU 14 HD13 LEU 14 2.648 7.416 5.348 123 HD21 LEU 14 HD21 LEU 14 3.597 7.775 2.715 124 HD22 LEU 14 HD22 LEU 14 4.420 9.313 2.458 125 HD23 LEU 14 HD23 LEU 14 2.689 9.285 2.795 126 H ASP 15 H ASP 15 3.478 13.177 6.478 127 HA ASP 15 HA ASP 15 1.402 11.939 8.083 128 HB2 ASP 15 HB2 ASP 15 2.986 14.471 8.579 129 HB3 ASP 15 HB3 ASP 15 1.910 13.693 9.735 130 HN1 NH2 16 HN1 NH2 16 1.911 15.196 6.721 131 HN2 NH2 16 HN2 NH2 16 0.232 15.561 6.535 Start of MODEL 10 1 H1 PHE 1 H1 PHE 1 25.163 15.291 13.205 2 HA PHE 1 HA PHE 1 26.144 13.189 11.397 3 HB2 PHE 1 HB2 PHE 1 24.835 11.540 12.752 4 HB3 PHE 1 HB3 PHE 1 26.211 12.235 13.596 5 HD1 PHE 1 HD1 PHE 1 22.520 12.591 13.219 6 HD2 PHE 1 HD2 PHE 1 25.936 13.184 15.687 7 HE1 PHE 1 HE1 PHE 1 21.055 13.251 15.083 8 HE2 PHE 1 HE2 PHE 1 24.478 13.843 17.555 9 HZ PHE 1 HZ PHE 1 22.034 13.876 17.255 10 H GLY 2 H GLY 2 24.719 12.368 9.913 11 HA2 GLY 2 HA2 GLY 2 22.467 14.019 9.244 12 HA3 GLY 2 HA3 GLY 2 23.011 12.592 8.375 13 H GLY 3 H GLY 3 21.362 13.552 11.385 14 HA2 GLY 3 HA2 GLY 3 20.131 10.970 11.710 15 HA3 GLY 3 HA3 GLY 3 19.831 12.402 12.679 16 H PHE 4 H PHE 4 19.333 11.475 9.252 17 HA PHE 4 HA PHE 4 17.628 11.961 7.826 18 HB2 PHE 4 HB2 PHE 4 15.408 11.025 8.661 19 HB3 PHE 4 HB3 PHE 4 16.776 9.925 8.621 20 HD1 PHE 4 HD1 PHE 4 14.586 11.914 10.832 21 HD2 PHE 4 HD2 PHE 4 17.615 8.933 10.596 22 HE1 PHE 4 HE1 PHE 4 14.214 11.354 13.197 23 HE2 PHE 4 HE2 PHE 4 17.245 8.366 12.961 24 HZ PHE 4 HZ PHE 4 15.542 9.576 14.264 25 H THR 5 H THR 5 18.219 14.302 8.404 26 HA THR 5 HA THR 5 16.230 15.782 9.825 27 HB THR 5 HB THR 5 17.454 17.798 9.115 28 HG1 THR 5 HG1 THR 5 18.407 17.480 7.221 29 HG21 THR 5 HG21 THR 5 19.407 17.425 10.413 30 HG22 THR 5 HG22 THR 5 19.408 15.700 10.047 31 HG23 THR 5 HG23 THR 5 18.160 16.379 11.093 32 H LYS 6 H LYS 6 16.822 14.890 6.617 33 HA LYS 6 HA LYS 6 14.981 16.746 5.406 34 HB2 LYS 6 HB2 LYS 6 15.672 15.891 3.385 35 HB3 LYS 6 HB3 LYS 6 17.054 15.432 4.365 36 HG2 LYS 6 HG2 LYS 6 16.644 13.477 3.242 37 HG3 LYS 6 HG3 LYS 6 15.693 13.215 4.707 38 HD2 LYS 6 HD2 LYS 6 13.916 14.524 3.088 39 HD3 LYS 6 HD3 LYS 6 14.828 13.561 1.930 40 HE2 LYS 6 HE2 LYS 6 14.251 11.537 3.010 41 HE3 LYS 6 HE3 LYS 6 13.640 12.385 4.432 42 HZ1 LYS 6 HZ1 LYS 6 12.323 12.769 1.839 43 H ALA 7 H ALA 7 14.771 13.812 7.130 44 HA ALA 7 HA ALA 7 12.633 12.519 5.935 45 HB1 ALA 7 HB1 ALA 7 14.130 11.829 7.948 46 HB2 ALA 7 HB2 ALA 7 12.484 11.214 7.826 47 HB3 ALA 7 HB3 ALA 7 12.845 12.558 8.908 48 H ARG 8 H ARG 8 12.603 15.303 8.039 49 HA ARG 8 HA ARG 8 9.902 15.332 8.747 50 HB2 ARG 8 HB2 ARG 8 11.815 17.593 8.172 51 HB3 ARG 8 HB3 ARG 8 10.193 17.852 8.789 52 HG2 ARG 8 HG2 ARG 8 11.668 17.965 10.642 53 HG3 ARG 8 HG3 ARG 8 10.820 16.424 10.762 54 HD2 ARG 8 HD2 ARG 8 12.695 15.205 10.086 55 HD3 ARG 8 HD3 ARG 8 13.481 16.624 9.408 56 HE ARG 8 HE ARG 8 13.708 15.676 12.061 57 HH11 ARG 8 HH11 ARG 8 13.518 18.671 10.241 58 HH12 ARG 8 HH12 ARG 8 14.441 19.571 11.396 59 HH21 ARG 8 HH21 ARG 8 14.940 16.872 13.563 60 HH22 ARG 8 HH22 ARG 8 15.249 18.551 13.275 61 H LYS 9 H LYS 9 11.526 16.238 5.820 62 HA LYS 9 HA LYS 9 9.349 17.614 4.612 63 HB2 LYS 9 HB2 LYS 9 11.915 17.567 4.012 64 HB3 LYS 9 HB3 LYS 9 11.442 16.231 2.974 65 HG2 LYS 9 HG2 LYS 9 10.324 19.027 2.862 66 HG3 LYS 9 HG3 LYS 9 11.516 18.341 1.758 67 HD2 LYS 9 HD2 LYS 9 9.884 16.673 1.026 68 HD3 LYS 9 HD3 LYS 9 8.696 17.339 2.147 69 HE2 LYS 9 HE2 LYS 9 8.271 18.169 -0.084 70 HE3 LYS 9 HE3 LYS 9 8.801 19.488 0.957 71 HZ1 LYS 9 HZ1 LYS 9 9.800 19.251 -1.394 72 HZ2 LYS 9 HZ2 LYS 9 10.764 18.046 -0.703 73 HZ3 LYS 9 HZ3 LYS 9 10.828 19.626 -0.104 74 H ASP 10 H ASP 10 10.701 14.372 3.920 75 HA ASP 10 HA ASP 10 8.437 13.648 2.327 76 HB2 ASP 10 HB2 ASP 10 9.498 11.259 2.610 77 HB3 ASP 10 HB3 ASP 10 10.252 12.471 1.583 78 H LYS 11 H LYS 11 9.159 13.299 5.734 79 HA LYS 11 HA LYS 11 7.069 11.338 6.141 80 HB2 LYS 11 HB2 LYS 11 8.936 11.179 7.640 81 HB3 LYS 11 HB3 LYS 11 8.808 12.880 8.070 82 HG2 LYS 11 HG2 LYS 11 7.964 11.431 9.842 83 HG3 LYS 11 HG3 LYS 11 6.697 12.469 9.188 84 HD2 LYS 11 HD2 LYS 11 6.211 10.415 7.641 85 HD3 LYS 11 HD3 LYS 11 7.080 9.518 8.888 86 HE2 LYS 11 HE2 LYS 11 4.750 9.426 9.410 87 HE3 LYS 11 HE3 LYS 11 5.525 10.497 10.576 88 HZ1 LYS 11 HZ1 LYS 11 4.676 12.354 9.081 89 H ARG 12 H ARG 12 7.612 14.749 7.000 90 HA ARG 12 HA ARG 12 5.159 15.273 8.184 91 HB2 ARG 12 HB2 ARG 12 7.044 16.855 8.200 92 HB3 ARG 12 HB3 ARG 12 6.829 17.138 6.480 93 HG2 ARG 12 HG2 ARG 12 4.575 17.660 8.369 94 HG3 ARG 12 HG3 ARG 12 5.887 18.825 8.213 95 HD2 ARG 12 HD2 ARG 12 5.461 19.026 5.831 96 HD3 ARG 12 HD3 ARG 12 4.210 17.791 5.926 97 HE ARG 12 HE ARG 12 2.764 19.419 6.562 98 HH11 ARG 12 HH11 ARG 12 5.993 20.526 7.369 99 HH12 ARG 12 HH12 ARG 12 5.444 22.041 7.999 100 HH21 ARG 12 HH21 ARG 12 2.056 21.420 7.385 101 HH22 ARG 12 HH22 ARG 12 3.211 22.550 8.007 102 H LYS 13 H LYS 13 6.036 14.998 4.792 103 HA LYS 13 HA LYS 13 3.496 15.970 3.850 104 HB2 LYS 13 HB2 LYS 13 5.450 16.256 2.434 105 HB3 LYS 13 HB3 LYS 13 5.732 14.521 2.424 106 HG2 LYS 13 HG2 LYS 13 4.758 15.231 0.331 107 HG3 LYS 13 HG3 LYS 13 3.635 14.189 1.202 108 HD2 LYS 13 HD2 LYS 13 2.438 16.195 2.001 109 HD3 LYS 13 HD3 LYS 13 3.540 17.203 1.061 110 HE2 LYS 13 HE2 LYS 13 2.786 16.092 -0.993 111 HE3 LYS 13 HE3 LYS 13 1.674 15.105 -0.046 112 HZ1 LYS 13 HZ1 LYS 13 0.907 17.504 0.739 113 HZ2 LYS 13 HZ2 LYS 13 0.266 16.755 -0.636 114 HZ3 LYS 13 HZ3 LYS 13 1.485 17.916 -0.797 115 H LEU 14 H LEU 14 5.014 12.781 4.178 116 HA LEU 14 HA LEU 14 2.919 11.269 3.086 117 HB2 LEU 14 HB2 LEU 14 5.392 10.716 4.172 118 HB3 LEU 14 HB3 LEU 14 4.299 9.994 5.334 119 HG LEU 14 HG LEU 14 4.947 8.313 3.756 120 HD11 LEU 14 HD11 LEU 14 2.555 8.417 4.519 121 HD12 LEU 14 HD12 LEU 14 2.837 7.528 3.022 122 HD13 LEU 14 HD13 LEU 14 2.172 9.161 2.967 123 HD21 LEU 14 HD21 LEU 14 4.676 8.509 1.389 124 HD22 LEU 14 HD22 LEU 14 5.592 9.907 1.954 125 HD23 LEU 14 HD23 LEU 14 3.881 10.074 1.557 126 H ASP 15 H ASP 15 3.221 12.871 6.159 127 HA ASP 15 HA ASP 15 0.943 11.387 7.257 128 HB2 ASP 15 HB2 ASP 15 2.861 13.340 8.537 129 HB3 ASP 15 HB3 ASP 15 1.459 12.667 9.366 130 HN1 NH2 16 HN1 NH2 16 1.921 14.772 6.742 131 HN2 NH2 16 HN2 NH2 16 0.312 15.392 6.639 Start of MODEL 11 1 H1 PHE 1 H1 PHE 1 25.500 15.572 9.856 2 HA PHE 1 HA PHE 1 24.338 14.951 7.966 3 HB2 PHE 1 HB2 PHE 1 25.096 12.835 6.725 4 HB3 PHE 1 HB3 PHE 1 26.171 14.224 6.696 5 HD1 PHE 1 HD1 PHE 1 25.619 11.430 9.135 6 HD2 PHE 1 HD2 PHE 1 28.361 13.569 6.677 7 HE1 PHE 1 HE1 PHE 1 27.455 10.034 9.976 8 HE2 PHE 1 HE2 PHE 1 30.202 12.171 7.516 9 HZ PHE 1 HZ PHE 1 29.751 10.401 9.167 10 H GLY 2 H GLY 2 23.451 14.460 10.488 11 HA2 GLY 2 HA2 GLY 2 22.772 11.854 11.184 12 HA3 GLY 2 HA3 GLY 2 21.838 13.278 11.614 13 H GLY 3 H GLY 3 21.259 10.417 10.584 14 HA2 GLY 3 HA2 GLY 3 19.826 10.888 8.120 15 HA3 GLY 3 HA3 GLY 3 19.896 9.382 9.020 16 H PHE 4 H PHE 4 18.810 12.618 10.041 17 HA PHE 4 HA PHE 4 16.053 11.702 10.157 18 HB2 PHE 4 HB2 PHE 4 15.842 12.449 12.545 19 HB3 PHE 4 HB3 PHE 4 16.814 11.001 12.319 20 HD1 PHE 4 HD1 PHE 4 17.399 14.704 12.317 21 HD2 PHE 4 HD2 PHE 4 18.655 10.865 13.658 22 HE1 PHE 4 HE1 PHE 4 19.251 15.747 13.554 23 HE2 PHE 4 HE2 PHE 4 20.505 11.904 14.900 24 HZ PHE 4 HZ PHE 4 20.809 14.346 14.846 25 H THR 5 H THR 5 17.909 13.918 8.947 26 HA THR 5 HA THR 5 16.566 16.289 9.902 27 HB THR 5 HB THR 5 18.629 16.026 7.728 28 HG1 THR 5 HG1 THR 5 18.863 16.791 10.467 29 HG21 THR 5 HG21 THR 5 17.459 18.040 7.318 30 HG22 THR 5 HG22 THR 5 18.917 18.514 8.192 31 HG23 THR 5 HG23 THR 5 17.370 18.428 9.036 32 H LYS 6 H LYS 6 17.033 14.728 6.855 33 HA LYS 6 HA LYS 6 15.066 16.194 5.441 34 HB2 LYS 6 HB2 LYS 6 16.858 14.993 4.269 35 HB3 LYS 6 HB3 LYS 6 16.219 13.458 4.841 36 HG2 LYS 6 HG2 LYS 6 14.030 14.414 3.627 37 HG3 LYS 6 HG3 LYS 6 15.271 15.222 2.674 38 HD2 LYS 6 HD2 LYS 6 15.988 13.295 1.731 39 HD3 LYS 6 HD3 LYS 6 15.701 12.347 3.193 40 HE2 LYS 6 HE2 LYS 6 13.614 13.304 1.234 41 HE3 LYS 6 HE3 LYS 6 14.192 11.649 1.419 42 HZ1 LYS 6 HZ1 LYS 6 13.283 12.257 3.895 43 H ALA 7 H ALA 7 14.872 13.651 7.734 44 HA ALA 7 HA ALA 7 12.580 12.312 6.865 45 HB1 ALA 7 HB1 ALA 7 14.032 11.453 8.643 46 HB2 ALA 7 HB2 ALA 7 12.345 11.516 9.154 47 HB3 ALA 7 HB3 ALA 7 13.480 12.747 9.708 48 H ARG 8 H ARG 8 12.915 15.305 8.650 49 HA ARG 8 HA ARG 8 10.259 15.594 9.491 50 HB2 ARG 8 HB2 ARG 8 12.528 17.101 9.691 51 HB3 ARG 8 HB3 ARG 8 11.608 18.038 8.523 52 HG2 ARG 8 HG2 ARG 8 10.762 17.277 11.310 53 HG3 ARG 8 HG3 ARG 8 11.178 18.886 10.722 54 HD2 ARG 8 HD2 ARG 8 9.248 18.907 9.276 55 HD3 ARG 8 HD3 ARG 8 8.870 17.238 9.699 56 HE ARG 8 HE ARG 8 8.113 19.545 11.137 57 HH11 ARG 8 HH11 ARG 8 9.188 16.245 11.648 58 HH12 ARG 8 HH12 ARG 8 8.450 16.118 13.207 59 HH21 ARG 8 HH21 ARG 8 7.131 19.357 13.188 60 HH22 ARG 8 HH22 ARG 8 7.276 17.879 14.078 61 H LYS 9 H LYS 9 11.834 16.175 6.430 62 HA LYS 9 HA LYS 9 9.524 17.433 5.232 63 HB2 LYS 9 HB2 LYS 9 12.207 16.572 4.194 64 HB3 LYS 9 HB3 LYS 9 10.927 17.024 3.079 65 HG2 LYS 9 HG2 LYS 9 12.374 18.907 3.475 66 HG3 LYS 9 HG3 LYS 9 10.783 19.226 4.162 67 HD2 LYS 9 HD2 LYS 9 12.485 19.974 5.698 68 HD3 LYS 9 HD3 LYS 9 11.656 18.580 6.386 69 HE2 LYS 9 HE2 LYS 9 14.057 18.415 6.741 70 HE3 LYS 9 HE3 LYS 9 13.498 17.134 5.667 71 HZ1 LYS 9 HZ1 LYS 9 15.610 18.369 5.032 72 HZ2 LYS 9 HZ2 LYS 9 14.606 19.660 4.604 73 HZ3 LYS 9 HZ3 LYS 9 14.444 18.168 3.823 74 H ASP 10 H ASP 10 11.145 14.279 4.936 75 HA ASP 10 HA ASP 10 9.269 13.237 3.081 76 HB2 ASP 10 HB2 ASP 10 11.379 11.964 4.806 77 HB3 ASP 10 HB3 ASP 10 10.307 10.996 3.800 78 H LYS 11 H LYS 11 9.229 13.458 6.587 79 HA LYS 11 HA LYS 11 7.167 11.424 6.804 80 HB2 LYS 11 HB2 LYS 11 9.038 12.124 8.568 81 HB3 LYS 11 HB3 LYS 11 7.785 13.241 9.087 82 HG2 LYS 11 HG2 LYS 11 7.683 10.236 9.035 83 HG3 LYS 11 HG3 LYS 11 7.588 11.305 10.433 84 HD2 LYS 11 HD2 LYS 11 5.530 11.191 8.230 85 HD3 LYS 11 HD3 LYS 11 5.404 10.317 9.754 86 HE2 LYS 11 HE2 LYS 11 4.838 12.163 10.916 87 HE3 LYS 11 HE3 LYS 11 5.940 13.198 10.009 88 HZ1 LYS 11 HZ1 LYS 11 4.087 13.901 8.905 89 H ARG 12 H ARG 12 7.383 14.905 7.577 90 HA ARG 12 HA ARG 12 4.732 15.412 8.131 91 HB2 ARG 12 HB2 ARG 12 6.858 16.974 8.094 92 HB3 ARG 12 HB3 ARG 12 6.267 17.397 6.496 93 HG2 ARG 12 HG2 ARG 12 4.681 17.645 9.044 94 HG3 ARG 12 HG3 ARG 12 5.541 18.963 8.252 95 HD2 ARG 12 HD2 ARG 12 4.135 18.640 6.253 96 HD3 ARG 12 HD3 ARG 12 3.257 17.368 7.098 97 HE ARG 12 HE ARG 12 2.036 18.978 8.124 98 HH11 ARG 12 HH11 ARG 12 5.025 20.462 7.046 99 HH12 ARG 12 HH12 ARG 12 4.580 22.039 7.602 100 HH21 ARG 12 HH21 ARG 12 1.464 21.054 8.852 101 HH22 ARG 12 HH22 ARG 12 2.558 22.377 8.625 102 H LYS 13 H LYS 13 6.333 15.178 4.991 103 HA LYS 13 HA LYS 13 4.006 15.919 3.501 104 HB2 LYS 13 HB2 LYS 13 6.691 14.814 2.801 105 HB3 LYS 13 HB3 LYS 13 5.409 14.740 1.603 106 HG2 LYS 13 HG2 LYS 13 6.901 16.722 1.406 107 HG3 LYS 13 HG3 LYS 13 5.188 17.108 1.565 108 HD2 LYS 13 HD2 LYS 13 5.514 17.603 3.936 109 HD3 LYS 13 HD3 LYS 13 7.220 17.184 3.798 110 HE2 LYS 13 HE2 LYS 13 5.858 19.405 2.281 111 HE3 LYS 13 HE3 LYS 13 6.811 19.623 3.747 112 HZ1 LYS 13 HZ1 LYS 13 8.291 20.081 2.038 113 HZ2 LYS 13 HZ2 LYS 13 7.728 18.827 1.055 114 HZ3 LYS 13 HZ3 LYS 13 8.658 18.475 2.423 115 H LEU 14 H LEU 14 5.538 12.789 4.234 116 HA LEU 14 HA LEU 14 3.627 11.252 2.823 117 HB2 LEU 14 HB2 LEU 14 5.731 10.665 4.836 118 HB3 LEU 14 HB3 LEU 14 4.473 9.466 4.618 119 HG LEU 14 HG LEU 14 5.031 9.256 2.252 120 HD11 LEU 14 HD11 LEU 14 6.260 10.708 1.101 121 HD12 LEU 14 HD12 LEU 14 7.546 10.695 2.308 122 HD13 LEU 14 HD13 LEU 14 6.162 11.768 2.505 123 HD21 LEU 14 HD21 LEU 14 6.188 7.873 3.934 124 HD22 LEU 14 HD22 LEU 14 7.494 9.058 3.977 125 HD23 LEU 14 HD23 LEU 14 7.166 8.162 2.494 126 H ASP 15 H ASP 15 3.359 12.968 5.781 127 HA ASP 15 HA ASP 15 1.313 11.235 6.901 128 HB2 ASP 15 HB2 ASP 15 2.310 13.960 7.760 129 HB3 ASP 15 HB3 ASP 15 1.052 13.066 8.605 130 HN1 NH2 16 HN1 NH2 16 1.375 14.612 5.766 131 HN2 NH2 16 HN2 NH2 16 -0.274 14.647 5.253 Start of MODEL 12 1 H1 PHE 1 H1 PHE 1 19.550 9.083 10.383 2 HA PHE 1 HA PHE 1 21.760 8.759 9.661 3 HB2 PHE 1 HB2 PHE 1 22.646 10.158 7.763 4 HB3 PHE 1 HB3 PHE 1 21.318 9.093 7.334 5 HD1 PHE 1 HD1 PHE 1 22.240 12.601 8.002 6 HD2 PHE 1 HD2 PHE 1 19.269 9.941 6.522 7 HE1 PHE 1 HE1 PHE 1 20.999 14.512 7.074 8 HE2 PHE 1 HE2 PHE 1 18.024 11.846 5.587 9 HZ PHE 1 HZ PHE 1 18.888 14.135 5.863 10 H GLY 2 H GLY 2 23.424 11.158 9.015 11 HA2 GLY 2 HA2 GLY 2 24.046 11.989 11.585 12 HA3 GLY 2 HA3 GLY 2 24.498 12.854 10.126 13 H GLY 3 H GLY 3 22.472 14.075 9.140 14 HA2 GLY 3 HA2 GLY 3 21.752 16.054 11.047 15 HA3 GLY 3 HA3 GLY 3 21.158 15.944 9.398 16 H PHE 4 H PHE 4 19.874 13.504 9.428 17 HA PHE 4 HA PHE 4 17.860 12.561 9.863 18 HB2 PHE 4 HB2 PHE 4 19.004 12.013 11.994 19 HB3 PHE 4 HB3 PHE 4 18.391 13.506 12.692 20 HD1 PHE 4 HD1 PHE 4 16.717 10.923 10.585 21 HD2 PHE 4 HD2 PHE 4 16.895 12.921 14.339 22 HE1 PHE 4 HE1 PHE 4 14.678 9.749 11.303 23 HE2 PHE 4 HE2 PHE 4 14.857 11.750 15.063 24 HZ PHE 4 HZ PHE 4 13.746 10.161 13.544 25 H THR 5 H THR 5 17.961 15.404 9.073 26 HA THR 5 HA THR 5 15.572 16.456 10.349 27 HB THR 5 HB THR 5 17.416 18.046 10.228 28 HG1 THR 5 HG1 THR 5 15.547 19.148 10.105 29 HG21 THR 5 HG21 THR 5 18.239 18.881 8.099 30 HG22 THR 5 HG22 THR 5 17.170 17.781 7.228 31 HG23 THR 5 HG23 THR 5 18.494 17.140 8.201 32 H LYS 6 H LYS 6 16.802 15.454 7.326 33 HA LYS 6 HA LYS 6 14.678 16.189 5.653 34 HB2 LYS 6 HB2 LYS 6 16.681 15.519 4.587 35 HB3 LYS 6 HB3 LYS 6 16.748 14.006 5.479 36 HG2 LYS 6 HG2 LYS 6 16.139 13.571 3.195 37 HG3 LYS 6 HG3 LYS 6 14.768 13.217 4.243 38 HD2 LYS 6 HD2 LYS 6 13.948 15.567 3.696 39 HD3 LYS 6 HD3 LYS 6 15.168 15.578 2.421 40 HE2 LYS 6 HE2 LYS 6 13.202 14.871 1.354 41 HE3 LYS 6 HE3 LYS 6 14.118 13.391 1.629 42 HZ1 LYS 6 HZ1 LYS 6 11.638 14.184 2.922 43 H ALA 7 H ALA 7 15.004 13.622 7.983 44 HA ALA 7 HA ALA 7 13.025 11.899 6.934 45 HB1 ALA 7 HB1 ALA 7 13.955 12.199 9.783 46 HB2 ALA 7 HB2 ALA 7 14.641 11.115 8.572 47 HB3 ALA 7 HB3 ALA 7 12.997 10.857 9.155 48 H ARG 8 H ARG 8 12.839 14.524 9.268 49 HA ARG 8 HA ARG 8 10.119 14.218 9.942 50 HB2 ARG 8 HB2 ARG 8 11.988 16.582 9.915 51 HB3 ARG 8 HB3 ARG 8 10.317 16.731 10.434 52 HG2 ARG 8 HG2 ARG 8 11.785 16.497 12.348 53 HG3 ARG 8 HG3 ARG 8 10.728 15.092 12.215 54 HD2 ARG 8 HD2 ARG 8 12.522 13.797 11.227 55 HD3 ARG 8 HD3 ARG 8 13.579 15.207 11.233 56 HE ARG 8 HE ARG 8 13.090 13.433 13.394 57 HH11 ARG 8 HH11 ARG 8 13.761 16.799 12.679 58 HH12 ARG 8 HH12 ARG 8 14.428 17.122 14.243 59 HH21 ARG 8 HH21 ARG 8 13.972 13.870 15.448 60 HH22 ARG 8 HH22 ARG 8 14.551 15.461 15.813 61 H LYS 9 H LYS 9 11.788 15.675 7.304 62 HA LYS 9 HA LYS 9 9.460 17.023 6.248 63 HB2 LYS 9 HB2 LYS 9 11.828 17.821 5.899 64 HB3 LYS 9 HB3 LYS 9 12.056 16.460 4.809 65 HG2 LYS 9 HG2 LYS 9 10.338 17.304 3.333 66 HG3 LYS 9 HG3 LYS 9 9.988 18.621 4.453 67 HD2 LYS 9 HD2 LYS 9 11.358 19.477 2.678 68 HD3 LYS 9 HD3 LYS 9 12.325 19.421 4.152 69 HE2 LYS 9 HE2 LYS 9 13.633 18.626 2.281 70 HE3 LYS 9 HE3 LYS 9 13.315 17.298 3.395 71 HZ1 LYS 9 HZ1 LYS 9 11.776 16.354 1.943 72 HZ2 LYS 9 HZ2 LYS 9 13.022 16.863 0.919 73 HZ3 LYS 9 HZ3 LYS 9 11.599 17.770 1.033 74 H ASP 10 H ASP 10 11.347 14.133 5.420 75 HA ASP 10 HA ASP 10 9.845 13.355 3.176 76 HB2 ASP 10 HB2 ASP 10 11.445 11.675 5.120 77 HB3 ASP 10 HB3 ASP 10 10.782 11.072 3.609 78 H LYS 11 H LYS 11 9.318 12.904 6.623 79 HA LYS 11 HA LYS 11 7.134 11.047 6.201 80 HB2 LYS 11 HB2 LYS 11 8.476 10.669 8.163 81 HB3 LYS 11 HB3 LYS 11 8.254 12.330 8.697 82 HG2 LYS 11 HG2 LYS 11 6.877 10.810 9.992 83 HG3 LYS 11 HG3 LYS 11 5.874 11.908 9.043 84 HD2 LYS 11 HD2 LYS 11 5.924 9.971 7.286 85 HD3 LYS 11 HD3 LYS 11 6.354 8.980 8.682 86 HE2 LYS 11 HE2 LYS 11 3.978 8.893 8.406 87 HE3 LYS 11 HE3 LYS 11 4.331 9.854 9.841 88 HZ1 LYS 11 HZ1 LYS 11 3.971 11.843 8.358 89 H ARG 12 H ARG 12 7.563 14.354 7.424 90 HA ARG 12 HA ARG 12 4.921 14.994 7.946 91 HB2 ARG 12 HB2 ARG 12 6.731 16.480 8.570 92 HB3 ARG 12 HB3 ARG 12 7.138 16.756 6.883 93 HG2 ARG 12 HG2 ARG 12 5.944 18.651 7.834 94 HG3 ARG 12 HG3 ARG 12 5.016 17.896 6.538 95 HD2 ARG 12 HD2 ARG 12 3.680 16.696 8.218 96 HD3 ARG 12 HD3 ARG 12 4.593 17.493 9.498 97 HE ARG 12 HE ARG 12 3.518 19.466 7.836 98 HH11 ARG 12 HH11 ARG 12 2.409 17.025 10.088 99 HH12 ARG 12 HH12 ARG 12 0.992 17.911 10.539 100 HH21 ARG 12 HH21 ARG 12 1.648 20.627 8.432 101 HH22 ARG 12 HH22 ARG 12 0.557 19.954 9.598 102 H LYS 13 H LYS 13 6.633 14.869 4.872 103 HA LYS 13 HA LYS 13 4.393 16.020 3.442 104 HB2 LYS 13 HB2 LYS 13 7.114 15.079 2.658 105 HB3 LYS 13 HB3 LYS 13 5.879 15.218 1.415 106 HG2 LYS 13 HG2 LYS 13 7.240 17.226 1.527 107 HG3 LYS 13 HG3 LYS 13 5.568 17.571 1.968 108 HD2 LYS 13 HD2 LYS 13 6.210 17.465 4.353 109 HD3 LYS 13 HD3 LYS 13 7.885 17.204 3.867 110 HE2 LYS 13 HE2 LYS 13 7.534 19.533 4.430 111 HE3 LYS 13 HE3 LYS 13 7.877 19.366 2.709 112 HZ1 LYS 13 HZ1 LYS 13 5.648 19.759 2.162 113 HZ2 LYS 13 HZ2 LYS 13 5.996 20.904 3.357 114 HZ3 LYS 13 HZ3 LYS 13 5.108 19.518 3.748 115 H LEU 14 H LEU 14 5.873 12.800 3.695 116 HA LEU 14 HA LEU 14 4.193 11.503 1.872 117 HB2 LEU 14 HB2 LEU 14 5.920 10.657 4.116 118 HB3 LEU 14 HB3 LEU 14 4.662 9.529 3.655 119 HG LEU 14 HG LEU 14 5.531 9.417 1.388 120 HD11 LEU 14 HD11 LEU 14 6.631 11.891 1.893 121 HD12 LEU 14 HD12 LEU 14 6.939 10.884 0.480 122 HD13 LEU 14 HD13 LEU 14 8.031 10.820 1.862 123 HD21 LEU 14 HD21 LEU 14 6.446 7.902 3.075 124 HD22 LEU 14 HD22 LEU 14 7.712 9.074 3.441 125 HD23 LEU 14 HD23 LEU 14 7.649 8.312 1.851 126 H ASP 15 H ASP 15 3.551 12.676 5.074 127 HA ASP 15 HA ASP 15 1.086 11.103 5.257 128 HB2 ASP 15 HB2 ASP 15 2.481 12.894 7.250 129 HB3 ASP 15 HB3 ASP 15 0.896 12.183 7.537 130 HN1 NH2 16 HN1 NH2 16 2.077 14.518 5.497 131 HN2 NH2 16 HN2 NH2 16 0.577 15.164 4.936 Start of MODEL 13 1 H1 PHE 1 H1 PHE 1 21.571 15.849 6.760 2 HA PHE 1 HA PHE 1 23.337 14.263 5.801 3 HB2 PHE 1 HB2 PHE 1 24.717 15.305 8.287 4 HB3 PHE 1 HB3 PHE 1 25.264 13.925 7.342 5 HD1 PHE 1 HD1 PHE 1 24.123 17.391 6.513 6 HD2 PHE 1 HD2 PHE 1 27.142 14.415 6.111 7 HE1 PHE 1 HE1 PHE 1 25.415 18.902 5.071 8 HE2 PHE 1 HE2 PHE 1 28.441 15.930 4.669 9 HZ PHE 1 HZ PHE 1 27.577 18.175 4.148 10 H GLY 2 H GLY 2 22.431 14.911 9.193 11 HA2 GLY 2 HA2 GLY 2 22.168 12.192 9.933 12 HA3 GLY 2 HA3 GLY 2 21.459 13.561 10.776 13 H GLY 3 H GLY 3 20.643 10.735 9.484 14 HA2 GLY 3 HA2 GLY 3 18.534 11.184 7.712 15 HA3 GLY 3 HA3 GLY 3 18.675 9.790 8.769 16 H PHE 4 H PHE 4 18.426 11.007 11.276 17 HA PHE 4 HA PHE 4 15.616 11.295 11.477 18 HB2 PHE 4 HB2 PHE 4 17.165 10.441 13.287 19 HB3 PHE 4 HB3 PHE 4 17.651 12.110 13.560 20 HD1 PHE 4 HD1 PHE 4 14.381 10.332 13.104 21 HD2 PHE 4 HD2 PHE 4 16.728 13.010 15.438 22 HE1 PHE 4 HE1 PHE 4 12.492 10.633 14.656 23 HE2 PHE 4 HE2 PHE 4 14.847 13.311 16.991 24 HZ PHE 4 HZ PHE 4 12.725 12.125 16.601 25 H THR 5 H THR 5 18.115 13.525 10.771 26 HA THR 5 HA THR 5 16.822 15.887 11.653 27 HB THR 5 HB THR 5 19.119 15.524 9.742 28 HG1 THR 5 HG1 THR 5 20.238 15.302 11.518 29 HG21 THR 5 HG21 THR 5 18.260 17.662 9.258 30 HG22 THR 5 HG22 THR 5 19.582 17.946 10.391 31 HG23 THR 5 HG23 THR 5 17.914 17.993 10.957 32 H LYS 6 H LYS 6 17.210 14.268 8.615 33 HA LYS 6 HA LYS 6 15.612 16.195 7.192 34 HB2 LYS 6 HB2 LYS 6 15.842 14.747 5.228 35 HB3 LYS 6 HB3 LYS 6 17.394 15.097 5.961 36 HG2 LYS 6 HG2 LYS 6 17.366 12.819 5.251 37 HG3 LYS 6 HG3 LYS 6 17.362 12.852 7.011 38 HD2 LYS 6 HD2 LYS 6 15.832 11.160 6.261 39 HD3 LYS 6 HD3 LYS 6 14.901 12.482 6.953 40 HE2 LYS 6 HE2 LYS 6 14.886 13.274 4.405 41 HE3 LYS 6 HE3 LYS 6 15.097 11.543 4.142 42 HZ1 LYS 6 HZ1 LYS 6 12.681 12.555 4.444 43 H ALA 7 H ALA 7 14.707 14.065 9.435 44 HA ALA 7 HA ALA 7 12.662 12.540 8.336 45 HB1 ALA 7 HB1 ALA 7 11.636 12.629 10.634 46 HB2 ALA 7 HB2 ALA 7 12.928 13.745 11.076 47 HB3 ALA 7 HB3 ALA 7 13.319 12.100 10.578 48 H ARG 8 H ARG 8 12.653 15.920 9.280 49 HA ARG 8 HA ARG 8 9.929 16.461 9.244 50 HB2 ARG 8 HB2 ARG 8 12.356 17.951 9.108 51 HB3 ARG 8 HB3 ARG 8 11.314 18.531 7.822 52 HG2 ARG 8 HG2 ARG 8 10.681 18.460 10.765 53 HG3 ARG 8 HG3 ARG 8 10.998 19.883 9.775 54 HD2 ARG 8 HD2 ARG 8 8.978 18.994 8.370 55 HD3 ARG 8 HD3 ARG 8 8.588 18.122 9.852 56 HE ARG 8 HE ARG 8 7.863 20.085 10.746 57 HH11 ARG 8 HH11 ARG 8 9.994 20.846 8.074 58 HH12 ARG 8 HH12 ARG 8 9.742 22.553 8.197 59 HH21 ARG 8 HH21 ARG 8 7.527 22.342 10.898 60 HH22 ARG 8 HH22 ARG 8 8.340 23.402 9.796 61 H LYS 9 H LYS 9 12.218 16.024 6.643 62 HA LYS 9 HA LYS 9 10.406 16.673 4.512 63 HB2 LYS 9 HB2 LYS 9 12.875 16.906 4.320 64 HB3 LYS 9 HB3 LYS 9 13.031 15.161 4.448 65 HG2 LYS 9 HG2 LYS 9 13.232 15.782 2.154 66 HG3 LYS 9 HG3 LYS 9 11.696 14.940 2.371 67 HD2 LYS 9 HD2 LYS 9 10.493 17.022 2.362 68 HD3 LYS 9 HD3 LYS 9 12.001 17.939 2.340 69 HE2 LYS 9 HE2 LYS 9 11.092 17.927 0.124 70 HE3 LYS 9 HE3 LYS 9 12.528 16.905 0.140 71 HZ1 LYS 9 HZ1 LYS 9 11.144 15.504 -0.928 72 HZ2 LYS 9 HZ2 LYS 9 9.742 16.187 -0.277 73 HZ3 LYS 9 HZ3 LYS 9 10.651 15.096 0.641 74 H ASP 10 H ASP 10 11.684 13.707 5.958 75 HA ASP 10 HA ASP 10 10.479 11.855 4.226 76 HB2 ASP 10 HB2 ASP 10 10.997 11.328 7.153 77 HB3 ASP 10 HB3 ASP 10 10.977 10.168 5.841 78 H LYS 11 H LYS 11 9.325 13.319 7.258 79 HA LYS 11 HA LYS 11 6.924 11.729 7.252 80 HB2 LYS 11 HB2 LYS 11 7.934 12.217 9.383 81 HB3 LYS 11 HB3 LYS 11 7.855 13.947 9.077 82 HG2 LYS 11 HG2 LYS 11 5.344 12.327 9.105 83 HG3 LYS 11 HG3 LYS 11 6.103 12.802 10.625 84 HD2 LYS 11 HD2 LYS 11 5.670 15.035 10.301 85 HD3 LYS 11 HD3 LYS 11 5.663 14.892 8.545 86 HE2 LYS 11 HE2 LYS 11 3.541 13.364 9.838 87 HE3 LYS 11 HE3 LYS 11 3.443 15.094 10.154 88 HZ1 LYS 11 HZ1 LYS 11 3.584 15.300 7.621 89 H ARG 12 H ARG 12 7.605 15.217 6.971 90 HA ARG 12 HA ARG 12 5.024 16.120 6.648 91 HB2 ARG 12 HB2 ARG 12 7.143 17.509 6.802 92 HB3 ARG 12 HB3 ARG 12 7.370 17.213 5.085 93 HG2 ARG 12 HG2 ARG 12 6.368 19.376 5.420 94 HG3 ARG 12 HG3 ARG 12 5.205 18.305 4.639 95 HD2 ARG 12 HD2 ARG 12 4.044 17.963 6.714 96 HD3 ARG 12 HD3 ARG 12 5.288 18.836 7.606 97 HE ARG 12 HE ARG 12 4.204 20.763 7.089 98 HH11 ARG 12 HH11 ARG 12 3.255 18.372 4.706 99 HH12 ARG 12 HH12 ARG 12 2.171 19.445 3.890 100 HH21 ARG 12 HH21 ARG 12 2.778 22.162 6.009 101 HH22 ARG 12 HH22 ARG 12 1.895 21.594 4.631 102 H LYS 13 H LYS 13 7.132 14.522 4.344 103 HA LYS 13 HA LYS 13 5.321 14.961 2.139 104 HB2 LYS 13 HB2 LYS 13 7.831 13.332 2.430 105 HB3 LYS 13 HB3 LYS 13 6.858 13.299 0.964 106 HG2 LYS 13 HG2 LYS 13 8.025 15.801 2.161 107 HG3 LYS 13 HG3 LYS 13 8.783 14.861 0.877 108 HD2 LYS 13 HD2 LYS 13 6.034 16.095 0.705 109 HD3 LYS 13 HD3 LYS 13 7.501 16.818 0.041 110 HE2 LYS 13 HE2 LYS 13 7.817 14.806 -1.356 111 HE3 LYS 13 HE3 LYS 13 6.299 14.162 -0.735 112 HZ1 LYS 13 HZ1 LYS 13 6.606 16.672 -2.295 113 HZ2 LYS 13 HZ2 LYS 13 5.147 16.060 -1.696 114 HZ3 LYS 13 HZ3 LYS 13 5.995 15.207 -2.884 115 H LEU 14 H LEU 14 6.154 12.226 4.229 116 HA LEU 14 HA LEU 14 4.510 10.333 2.964 117 HB2 LEU 14 HB2 LEU 14 6.277 10.117 4.921 118 HB3 LEU 14 HB3 LEU 14 4.863 10.309 5.937 119 HG LEU 14 HG LEU 14 5.423 7.954 5.642 120 HD11 LEU 14 HD11 LEU 14 2.934 8.390 4.042 121 HD12 LEU 14 HD12 LEU 14 3.009 8.820 5.751 122 HD13 LEU 14 HD13 LEU 14 3.283 7.152 5.248 123 HD21 LEU 14 HD21 LEU 14 4.733 8.137 2.736 124 HD22 LEU 14 HD22 LEU 14 5.581 6.858 3.606 125 HD23 LEU 14 HD23 LEU 14 6.387 8.395 3.289 126 H ASP 15 H ASP 15 3.775 13.054 5.025 127 HA ASP 15 HA ASP 15 1.150 12.168 5.790 128 HB2 ASP 15 HB2 ASP 15 2.452 14.899 5.833 129 HB3 ASP 15 HB3 ASP 15 0.797 14.621 6.353 130 HN1 NH2 16 HN1 NH2 16 2.257 14.715 3.551 131 HN2 NH2 16 HN2 NH2 16 0.904 14.601 2.484 Start of MODEL 14 1 H1 PHE 1 H1 PHE 1 27.167 13.274 13.015 2 HA PHE 1 HA PHE 1 26.447 13.806 10.926 3 HB2 PHE 1 HB2 PHE 1 26.052 10.814 10.803 4 HB3 PHE 1 HB3 PHE 1 25.809 11.873 9.421 5 HD1 PHE 1 HD1 PHE 1 28.447 11.491 12.053 6 HD2 PHE 1 HD2 PHE 1 27.513 11.783 7.910 7 HE1 PHE 1 HE1 PHE 1 30.839 11.336 11.506 8 HE2 PHE 1 HE2 PHE 1 29.904 11.626 7.357 9 HZ PHE 1 HZ PHE 1 31.570 11.402 9.156 10 H GLY 2 H GLY 2 24.622 14.684 10.121 11 HA2 GLY 2 HA2 GLY 2 22.144 14.220 11.538 12 HA3 GLY 2 HA3 GLY 2 22.429 15.429 10.297 13 H GLY 3 H GLY 3 22.490 11.852 10.443 14 HA2 GLY 3 HA2 GLY 3 21.325 11.697 7.795 15 HA3 GLY 3 HA3 GLY 3 21.860 10.348 8.783 16 H PHE 4 H PHE 4 19.535 12.908 9.597 17 HA PHE 4 HA PHE 4 17.249 11.231 9.215 18 HB2 PHE 4 HB2 PHE 4 18.242 10.318 11.333 19 HB3 PHE 4 HB3 PHE 4 18.002 11.895 12.072 20 HD1 PHE 4 HD1 PHE 4 15.887 9.647 9.964 21 HD2 PHE 4 HD2 PHE 4 16.273 11.873 13.570 22 HE1 PHE 4 HE1 PHE 4 13.608 8.985 10.612 23 HE2 PHE 4 HE2 PHE 4 13.996 11.213 14.226 24 HZ PHE 4 HZ PHE 4 12.660 9.768 12.746 25 H THR 5 H THR 5 18.237 13.929 8.524 26 HA THR 5 HA THR 5 16.386 15.674 9.922 27 HB THR 5 HB THR 5 17.434 17.528 8.655 28 HG1 THR 5 HG1 THR 5 18.323 16.796 6.848 29 HG21 THR 5 HG21 THR 5 19.566 17.504 9.812 30 HG22 THR 5 HG22 THR 5 19.448 15.761 10.052 31 HG23 THR 5 HG23 THR 5 18.315 16.842 10.864 32 H LYS 6 H LYS 6 17.042 14.468 6.781 33 HA LYS 6 HA LYS 6 14.980 15.828 5.403 34 HB2 LYS 6 HB2 LYS 6 16.679 15.003 4.025 35 HB3 LYS 6 HB3 LYS 6 16.666 13.421 4.788 36 HG2 LYS 6 HG2 LYS 6 14.209 14.252 3.353 37 HG3 LYS 6 HG3 LYS 6 15.631 13.862 2.384 38 HD2 LYS 6 HD2 LYS 6 15.729 11.665 3.209 39 HD3 LYS 6 HD3 LYS 6 14.652 12.031 4.556 40 HE2 LYS 6 HE2 LYS 6 13.493 12.487 1.898 41 HE3 LYS 6 HE3 LYS 6 13.899 10.806 2.245 42 HZ1 LYS 6 HZ1 LYS 6 12.565 11.506 4.455 43 H ALA 7 H ALA 7 14.913 13.190 7.597 44 HA ALA 7 HA ALA 7 12.708 11.765 6.596 45 HB1 ALA 7 HB1 ALA 7 14.167 10.863 8.342 46 HB2 ALA 7 HB2 ALA 7 12.477 10.837 8.844 47 HB3 ALA 7 HB3 ALA 7 13.563 12.077 9.470 48 H ARG 8 H ARG 8 12.883 14.557 8.731 49 HA ARG 8 HA ARG 8 10.202 14.763 9.478 50 HB2 ARG 8 HB2 ARG 8 12.182 16.184 10.227 51 HB3 ARG 8 HB3 ARG 8 11.974 17.087 8.734 52 HG2 ARG 8 HG2 ARG 8 9.657 17.623 9.435 53 HG3 ARG 8 HG3 ARG 8 9.978 16.831 10.977 54 HD2 ARG 8 HD2 ARG 8 10.253 19.241 11.174 55 HD3 ARG 8 HD3 ARG 8 11.791 18.415 11.415 56 HE ARG 8 HE ARG 8 12.605 19.575 9.640 57 HH11 ARG 8 HH11 ARG 8 9.115 19.490 9.313 58 HH12 ARG 8 HH12 ARG 8 9.108 20.446 7.871 59 HH21 ARG 8 HH21 ARG 8 12.581 20.836 7.744 60 HH22 ARG 8 HH22 ARG 8 11.072 21.211 6.982 61 H LYS 9 H LYS 9 11.877 15.630 6.546 62 HA LYS 9 HA LYS 9 9.776 17.124 5.335 63 HB2 LYS 9 HB2 LYS 9 12.064 15.641 4.022 64 HB3 LYS 9 HB3 LYS 9 11.048 16.840 3.244 65 HG2 LYS 9 HG2 LYS 9 12.876 17.344 5.585 66 HG3 LYS 9 HG3 LYS 9 13.213 17.758 3.905 67 HD2 LYS 9 HD2 LYS 9 10.782 18.800 5.331 68 HD3 LYS 9 HD3 LYS 9 12.342 19.612 5.448 69 HE2 LYS 9 HE2 LYS 9 11.066 20.663 3.713 70 HE3 LYS 9 HE3 LYS 9 12.387 19.766 2.969 71 HZ1 LYS 9 HZ1 LYS 9 9.804 18.415 3.251 72 HZ2 LYS 9 HZ2 LYS 9 10.971 18.276 2.032 73 HZ3 LYS 9 HZ3 LYS 9 9.942 19.616 2.068 74 H ASP 10 H ASP 10 10.866 13.762 4.915 75 HA ASP 10 HA ASP 10 8.848 13.017 3.086 76 HB2 ASP 10 HB2 ASP 10 10.515 11.332 4.963 77 HB3 ASP 10 HB3 ASP 10 9.485 10.681 3.693 78 H LYS 11 H LYS 11 8.962 13.048 6.605 79 HA LYS 11 HA LYS 11 6.560 11.524 6.948 80 HB2 LYS 11 HB2 LYS 11 8.125 11.471 8.756 81 HB3 LYS 11 HB3 LYS 11 8.180 13.227 8.844 82 HG2 LYS 11 HG2 LYS 11 6.879 12.311 10.675 83 HG3 LYS 11 HG3 LYS 11 5.854 13.265 9.601 84 HD2 LYS 11 HD2 LYS 11 5.380 10.976 8.456 85 HD3 LYS 11 HD3 LYS 11 5.969 10.296 9.974 86 HE2 LYS 11 HE2 LYS 11 3.600 10.471 10.146 87 HE3 LYS 11 HE3 LYS 11 4.296 11.732 11.163 88 HZ1 LYS 11 HZ1 LYS 11 3.816 13.274 9.246 89 H ARG 12 H ARG 12 7.412 14.958 7.250 90 HA ARG 12 HA ARG 12 4.930 15.990 7.914 91 HB2 ARG 12 HB2 ARG 12 7.034 17.307 7.824 92 HB3 ARG 12 HB3 ARG 12 6.972 17.253 6.068 93 HG2 ARG 12 HG2 ARG 12 4.835 18.476 6.132 94 HG3 ARG 12 HG3 ARG 12 4.971 18.578 7.888 95 HD2 ARG 12 HD2 ARG 12 5.746 20.642 6.934 96 HD3 ARG 12 HD3 ARG 12 7.125 19.772 7.603 97 HE ARG 12 HE ARG 12 8.025 19.720 5.513 98 HH11 ARG 12 HH11 ARG 12 4.577 20.253 5.172 99 HH12 ARG 12 HH12 ARG 12 4.648 20.398 3.449 100 HH21 ARG 12 HH21 ARG 12 8.105 19.915 3.244 101 HH22 ARG 12 HH22 ARG 12 6.648 20.203 2.354 102 H LYS 13 H LYS 13 6.157 14.847 4.836 103 HA LYS 13 HA LYS 13 3.862 15.840 3.374 104 HB2 LYS 13 HB2 LYS 13 6.112 14.025 2.491 105 HB3 LYS 13 HB3 LYS 13 4.884 14.693 1.428 106 HG2 LYS 13 HG2 LYS 13 6.621 16.504 3.054 107 HG3 LYS 13 HG3 LYS 13 7.216 15.803 1.550 108 HD2 LYS 13 HD2 LYS 13 6.298 17.998 1.120 109 HD3 LYS 13 HD3 LYS 13 5.280 16.773 0.365 110 HE2 LYS 13 HE2 LYS 13 3.672 16.950 2.158 111 HE3 LYS 13 HE3 LYS 13 4.717 18.072 3.029 112 HZ1 LYS 13 HZ1 LYS 13 4.493 19.581 1.071 113 HZ2 LYS 13 HZ2 LYS 13 3.058 19.333 1.930 114 HZ3 LYS 13 HZ3 LYS 13 3.310 18.537 0.460 115 H LEU 14 H LEU 14 5.086 12.711 4.457 116 HA LEU 14 HA LEU 14 3.140 11.068 3.320 117 HB2 LEU 14 HB2 LEU 14 5.249 10.346 4.480 118 HB3 LEU 14 HB3 LEU 14 4.466 10.685 6.009 119 HG LEU 14 HG LEU 14 3.382 8.674 4.039 120 HD11 LEU 14 HD11 LEU 14 5.406 8.351 6.234 121 HD12 LEU 14 HD12 LEU 14 5.501 7.811 4.558 122 HD13 LEU 14 HD13 LEU 14 4.401 7.011 5.681 123 HD21 LEU 14 HD21 LEU 14 1.651 8.783 5.453 124 HD22 LEU 14 HD22 LEU 14 2.575 9.680 6.659 125 HD23 LEU 14 HD23 LEU 14 2.690 7.922 6.588 126 H ASP 15 H ASP 15 3.009 13.198 6.085 127 HA ASP 15 HA ASP 15 0.405 12.133 6.901 128 HB2 ASP 15 HB2 ASP 15 2.211 14.195 8.183 129 HB3 ASP 15 HB3 ASP 15 0.636 13.729 8.818 130 HN1 NH2 16 HN1 NH2 16 1.836 15.304 6.127 131 HN2 NH2 16 HN2 NH2 16 0.377 15.999 5.517 Start of MODEL 15 1 H1 PHE 1 H1 PHE 1 26.065 11.791 7.407 2 HA PHE 1 HA PHE 1 24.883 13.741 7.417 3 HB2 PHE 1 HB2 PHE 1 23.167 12.175 5.474 4 HB3 PHE 1 HB3 PHE 1 23.105 13.920 5.694 5 HD1 PHE 1 HD1 PHE 1 25.644 11.263 4.987 6 HD2 PHE 1 HD2 PHE 1 24.247 15.204 4.185 7 HE1 PHE 1 HE1 PHE 1 27.403 11.538 3.292 8 HE2 PHE 1 HE2 PHE 1 26.002 15.483 2.484 9 HZ PHE 1 HZ PHE 1 27.585 13.649 2.037 10 H GLY 2 H GLY 2 23.200 14.815 8.435 11 HA2 GLY 2 HA2 GLY 2 21.824 13.409 10.462 12 HA3 GLY 2 HA3 GLY 2 21.563 15.087 10.017 13 H GLY 3 H GLY 3 20.696 11.752 9.195 14 HA2 GLY 3 HA2 GLY 3 18.569 12.477 7.427 15 HA3 GLY 3 HA3 GLY 3 18.866 10.880 8.098 16 H PHE 4 H PHE 4 18.744 11.628 10.857 17 HA PHE 4 HA PHE 4 16.032 11.305 11.381 18 HB2 PHE 4 HB2 PHE 4 16.612 11.915 13.742 19 HB3 PHE 4 HB3 PHE 4 17.629 10.664 13.042 20 HD1 PHE 4 HD1 PHE 4 17.544 14.343 13.672 21 HD2 PHE 4 HD2 PHE 4 19.926 10.851 13.161 22 HE1 PHE 4 HE1 PHE 4 19.553 15.626 14.281 23 HE2 PHE 4 HE2 PHE 4 21.936 12.129 13.774 24 HZ PHE 4 HZ PHE 4 21.752 14.520 14.333 25 H THR 5 H THR 5 17.913 14.288 11.143 26 HA THR 5 HA THR 5 15.732 15.914 12.031 27 HB THR 5 HB THR 5 17.987 16.699 12.508 28 HG1 THR 5 HG1 THR 5 16.829 18.448 10.583 29 HG21 THR 5 HG21 THR 5 19.237 15.848 10.658 30 HG22 THR 5 HG22 THR 5 19.364 17.606 10.613 31 HG23 THR 5 HG23 THR 5 18.274 16.772 9.506 32 H LYS 6 H LYS 6 17.105 14.954 9.055 33 HA LYS 6 HA LYS 6 15.574 16.679 7.373 34 HB2 LYS 6 HB2 LYS 6 16.793 15.805 5.679 35 HB3 LYS 6 HB3 LYS 6 17.761 15.096 6.961 36 HG2 LYS 6 HG2 LYS 6 17.408 13.205 5.798 37 HG3 LYS 6 HG3 LYS 6 15.887 13.180 6.690 38 HD2 LYS 6 HD2 LYS 6 14.907 14.511 4.754 39 HD3 LYS 6 HD3 LYS 6 16.381 14.117 3.872 40 HE2 LYS 6 HE2 LYS 6 15.029 12.405 3.189 41 HE3 LYS 6 HE3 LYS 6 15.775 11.666 4.604 42 HZ1 LYS 6 HZ1 LYS 6 13.718 12.260 5.831 43 H ALA 7 H ALA 7 14.889 13.854 9.156 44 HA ALA 7 HA ALA 7 12.983 12.576 7.583 45 HB1 ALA 7 HB1 ALA 7 12.273 11.454 9.534 46 HB2 ALA 7 HB2 ALA 7 12.816 12.770 10.575 47 HB3 ALA 7 HB3 ALA 7 13.998 11.755 9.747 48 H ARG 8 H ARG 8 12.706 15.490 9.473 49 HA ARG 8 HA ARG 8 9.935 15.667 9.722 50 HB2 ARG 8 HB2 ARG 8 12.181 17.606 9.567 51 HB3 ARG 8 HB3 ARG 8 10.565 18.242 9.311 52 HG2 ARG 8 HG2 ARG 8 11.243 18.482 11.633 53 HG3 ARG 8 HG3 ARG 8 9.868 17.390 11.487 54 HD2 ARG 8 HD2 ARG 8 12.730 16.465 11.706 55 HD3 ARG 8 HD3 ARG 8 11.660 16.658 13.091 56 HE ARG 8 HE ARG 8 11.751 14.453 11.342 57 HH11 ARG 8 HH11 ARG 8 9.436 16.413 13.106 58 HH12 ARG 8 HH12 ARG 8 8.231 15.172 13.137 59 HH21 ARG 8 HH21 ARG 8 10.157 12.826 11.395 60 HH22 ARG 8 HH22 ARG 8 8.639 13.137 12.169 61 H LYS 9 H LYS 9 12.057 16.291 7.030 62 HA LYS 9 HA LYS 9 10.004 17.407 5.350 63 HB2 LYS 9 HB2 LYS 9 12.327 17.991 4.930 64 HB3 LYS 9 HB3 LYS 9 12.739 16.302 4.673 65 HG2 LYS 9 HG2 LYS 9 11.428 16.231 2.662 66 HG3 LYS 9 HG3 LYS 9 10.822 17.861 2.953 67 HD2 LYS 9 HD2 LYS 9 12.587 17.872 1.271 68 HD3 LYS 9 HD3 LYS 9 13.090 18.747 2.716 69 HE2 LYS 9 HE2 LYS 9 14.367 16.804 3.458 70 HE3 LYS 9 HE3 LYS 9 13.842 15.903 2.038 71 HZ1 LYS 9 HZ1 LYS 9 14.952 17.610 0.661 72 HZ2 LYS 9 HZ2 LYS 9 16.026 16.758 1.651 73 HZ3 LYS 9 HZ3 LYS 9 15.555 18.327 2.071 74 H ASP 10 H ASP 10 11.665 14.275 5.535 75 HA ASP 10 HA ASP 10 10.247 12.976 3.500 76 HB2 ASP 10 HB2 ASP 10 11.616 11.876 5.962 77 HB3 ASP 10 HB3 ASP 10 10.986 10.869 4.662 78 H LYS 11 H LYS 11 9.428 13.563 6.862 79 HA LYS 11 HA LYS 11 7.178 11.760 6.852 80 HB2 LYS 11 HB2 LYS 11 8.287 12.048 8.956 81 HB3 LYS 11 HB3 LYS 11 8.163 13.799 8.850 82 HG2 LYS 11 HG2 LYS 11 6.562 12.934 10.441 83 HG3 LYS 11 HG3 LYS 11 5.725 13.635 9.055 84 HD2 LYS 11 HD2 LYS 11 5.746 11.201 8.142 85 HD3 LYS 11 HD3 LYS 11 6.043 10.759 9.824 86 HE2 LYS 11 HE2 LYS 11 3.685 10.659 9.441 87 HE3 LYS 11 HE3 LYS 11 4.015 12.068 10.449 88 HZ1 LYS 11 HZ1 LYS 11 3.867 13.369 8.292 89 H ARG 12 H ARG 12 7.665 15.278 6.913 90 HA ARG 12 HA ARG 12 5.039 16.130 6.931 91 HB2 ARG 12 HB2 ARG 12 7.116 17.573 7.019 92 HB3 ARG 12 HB3 ARG 12 7.223 17.409 5.272 93 HG2 ARG 12 HG2 ARG 12 6.190 19.496 5.749 94 HG3 ARG 12 HG3 ARG 12 4.944 18.418 5.116 95 HD2 ARG 12 HD2 ARG 12 4.136 17.979 7.354 96 HD3 ARG 12 HD3 ARG 12 5.439 18.943 8.044 97 HE ARG 12 HE ARG 12 3.951 20.531 6.260 98 HH11 ARG 12 HH11 ARG 12 3.655 19.009 9.399 99 HH12 ARG 12 HH12 ARG 12 2.529 20.179 9.998 100 HH21 ARG 12 HH21 ARG 12 2.465 22.073 7.057 101 HH22 ARG 12 HH22 ARG 12 1.853 21.918 8.670 102 H LYS 13 H LYS 13 6.933 14.790 4.295 103 HA LYS 13 HA LYS 13 4.903 15.396 2.322 104 HB2 LYS 13 HB2 LYS 13 7.584 14.092 2.245 105 HB3 LYS 13 HB3 LYS 13 6.457 13.754 0.941 106 HG2 LYS 13 HG2 LYS 13 7.961 15.560 0.348 107 HG3 LYS 13 HG3 LYS 13 6.298 16.136 0.445 108 HD2 LYS 13 HD2 LYS 13 6.752 17.030 2.688 109 HD3 LYS 13 HD3 LYS 13 8.419 16.473 2.562 110 HE2 LYS 13 HE2 LYS 13 7.097 18.483 0.746 111 HE3 LYS 13 HE3 LYS 13 8.208 18.865 2.058 112 HZ1 LYS 13 HZ1 LYS 13 8.768 17.627 -0.548 113 HZ2 LYS 13 HZ2 LYS 13 9.767 17.252 0.765 114 HZ3 LYS 13 HZ3 LYS 13 9.604 18.858 0.260 115 H LEU 14 H LEU 14 6.116 12.460 3.911 116 HA LEU 14 HA LEU 14 4.499 10.604 2.614 117 HB2 LEU 14 HB2 LEU 14 5.627 10.667 5.402 118 HB3 LEU 14 HB3 LEU 14 4.682 9.310 4.820 119 HG LEU 14 HG LEU 14 7.238 10.278 3.537 120 HD11 LEU 14 HD11 LEU 14 8.378 8.524 4.611 121 HD12 LEU 14 HD12 LEU 14 6.879 7.784 5.173 122 HD13 LEU 14 HD13 LEU 14 7.431 9.304 5.877 123 HD21 LEU 14 HD21 LEU 14 7.112 8.023 2.441 124 HD22 LEU 14 HD22 LEU 14 5.883 9.177 1.923 125 HD23 LEU 14 HD23 LEU 14 5.464 7.893 3.057 126 H ASP 15 H ASP 15 3.700 12.946 5.070 127 HA ASP 15 HA ASP 15 1.074 11.718 5.500 128 HB2 ASP 15 HB2 ASP 15 2.435 14.045 6.870 129 HB3 ASP 15 HB3 ASP 15 0.799 13.507 7.234 130 HN1 NH2 16 HN1 NH2 16 2.373 14.940 4.701 131 HN2 NH2 16 HN2 NH2 16 1.017 15.433 3.750 Start of MODEL 16 1 H1 PHE 1 H1 PHE 1 25.202 15.726 8.736 2 HA PHE 1 HA PHE 1 25.520 13.661 7.839 3 HB2 PHE 1 HB2 PHE 1 26.301 13.026 10.692 4 HB3 PHE 1 HB3 PHE 1 26.536 11.927 9.339 5 HD1 PHE 1 HD1 PHE 1 27.224 15.545 10.029 6 HD2 PHE 1 HD2 PHE 1 28.689 11.815 8.592 7 HE1 PHE 1 HE1 PHE 1 29.400 16.586 9.555 8 HE2 PHE 1 HE2 PHE 1 30.869 12.851 8.119 9 HZ PHE 1 HZ PHE 1 31.227 15.239 8.600 10 H GLY 2 H GLY 2 23.862 13.391 10.989 11 HA2 GLY 2 HA2 GLY 2 22.421 11.035 10.320 12 HA3 GLY 2 HA3 GLY 2 22.064 12.124 11.652 13 H GLY 3 H GLY 3 20.453 10.715 9.422 14 HA2 GLY 3 HA2 GLY 3 19.231 12.953 8.041 15 HA3 GLY 3 HA3 GLY 3 18.805 11.259 7.868 16 H PHE 4 H PHE 4 18.989 12.946 10.960 17 HA PHE 4 HA PHE 4 16.383 12.116 11.709 18 HB2 PHE 4 HB2 PHE 4 16.754 13.510 13.725 19 HB3 PHE 4 HB3 PHE 4 18.102 12.429 13.397 20 HD1 PHE 4 HD1 PHE 4 16.989 15.941 12.807 21 HD2 PHE 4 HD2 PHE 4 20.250 13.269 13.394 22 HE1 PHE 4 HE1 PHE 4 18.535 17.851 12.891 23 HE2 PHE 4 HE2 PHE 4 21.800 15.176 13.484 24 HZ PHE 4 HZ PHE 4 20.944 17.471 13.230 25 H THR 5 H THR 5 17.669 14.979 10.205 26 HA THR 5 HA THR 5 15.313 16.547 10.641 27 HB THR 5 HB THR 5 17.454 17.710 10.476 28 HG1 THR 5 HG1 THR 5 15.860 18.380 8.211 29 HG21 THR 5 HG21 THR 5 18.688 17.848 8.408 30 HG22 THR 5 HG22 THR 5 17.487 16.860 7.577 31 HG23 THR 5 HG23 THR 5 18.494 16.149 8.838 32 H LYS 6 H LYS 6 16.676 14.699 8.106 33 HA LYS 6 HA LYS 6 14.809 15.351 6.080 34 HB2 LYS 6 HB2 LYS 6 16.859 14.347 5.382 35 HB3 LYS 6 HB3 LYS 6 16.640 12.980 6.466 36 HG2 LYS 6 HG2 LYS 6 16.220 12.307 4.187 37 HG3 LYS 6 HG3 LYS 6 14.725 12.235 5.117 38 HD2 LYS 6 HD2 LYS 6 14.223 14.556 4.203 39 HD3 LYS 6 HD3 LYS 6 15.559 14.289 3.082 40 HE2 LYS 6 HE2 LYS 6 13.638 13.653 1.892 41 HE3 LYS 6 HE3 LYS 6 14.365 12.137 2.422 42 HZ1 LYS 6 HZ1 LYS 6 11.867 13.302 3.342 43 H ALA 7 H ALA 7 14.658 13.339 8.892 44 HA ALA 7 HA ALA 7 12.682 11.531 7.994 45 HB1 ALA 7 HB1 ALA 7 14.078 11.161 10.009 46 HB2 ALA 7 HB2 ALA 7 12.354 10.941 10.308 47 HB3 ALA 7 HB3 ALA 7 13.157 12.421 10.831 48 H ARG 8 H ARG 8 12.410 14.544 9.818 49 HA ARG 8 HA ARG 8 9.604 14.590 10.023 50 HB2 ARG 8 HB2 ARG 8 11.542 16.139 10.999 51 HB3 ARG 8 HB3 ARG 8 11.146 17.112 9.592 52 HG2 ARG 8 HG2 ARG 8 9.219 16.303 11.766 53 HG3 ARG 8 HG3 ARG 8 9.976 17.884 11.592 54 HD2 ARG 8 HD2 ARG 8 8.046 16.582 9.674 55 HD3 ARG 8 HD3 ARG 8 7.715 17.948 10.734 56 HE ARG 8 HE ARG 8 8.909 18.050 8.169 57 HH11 ARG 8 HH11 ARG 8 9.041 19.583 11.319 58 HH12 ARG 8 HH12 ARG 8 9.694 21.062 10.702 59 HH21 ARG 8 HH21 ARG 8 9.763 20.002 7.370 60 HH22 ARG 8 HH22 ARG 8 10.101 21.302 8.463 61 H LYS 9 H LYS 9 11.847 15.457 7.513 62 HA LYS 9 HA LYS 9 9.978 16.834 5.836 63 HB2 LYS 9 HB2 LYS 9 12.408 17.216 5.697 64 HB3 LYS 9 HB3 LYS 9 12.635 15.565 5.139 65 HG2 LYS 9 HG2 LYS 9 12.740 17.123 3.288 66 HG3 LYS 9 HG3 LYS 9 11.337 16.065 3.128 67 HD2 LYS 9 HD2 LYS 9 9.892 17.827 3.994 68 HD3 LYS 9 HD3 LYS 9 11.289 18.881 4.216 69 HE2 LYS 9 HE2 LYS 9 10.092 19.458 2.178 70 HE3 LYS 9 HE3 LYS 9 11.701 18.844 1.804 71 HZ1 LYS 9 HZ1 LYS 9 9.784 16.740 1.846 72 HZ2 LYS 9 HZ2 LYS 9 10.825 17.215 0.601 73 HZ3 LYS 9 HZ3 LYS 9 9.314 17.957 0.767 74 H ASP 10 H ASP 10 11.369 13.567 5.788 75 HA ASP 10 HA ASP 10 9.959 12.679 3.505 76 HB2 ASP 10 HB2 ASP 10 11.192 11.090 5.765 77 HB3 ASP 10 HB3 ASP 10 10.613 10.400 4.257 78 H LYS 11 H LYS 11 9.110 12.830 6.905 79 HA LYS 11 HA LYS 11 6.792 11.127 6.562 80 HB2 LYS 11 HB2 LYS 11 7.965 10.985 8.681 81 HB3 LYS 11 HB3 LYS 11 7.757 12.711 8.950 82 HG2 LYS 11 HG2 LYS 11 5.345 10.999 8.573 83 HG3 LYS 11 HG3 LYS 11 6.191 10.976 10.120 84 HD2 LYS 11 HD2 LYS 11 5.660 13.159 10.599 85 HD3 LYS 11 HD3 LYS 11 5.515 13.611 8.903 86 HE2 LYS 11 HE2 LYS 11 3.559 11.615 9.754 87 HE3 LYS 11 HE3 LYS 11 3.429 13.144 10.622 88 HZ1 LYS 11 HZ1 LYS 11 3.428 14.126 8.241 89 H ARG 12 H ARG 12 7.477 14.555 7.171 90 HA ARG 12 HA ARG 12 4.899 15.536 7.382 91 HB2 ARG 12 HB2 ARG 12 6.851 16.957 7.714 92 HB3 ARG 12 HB3 ARG 12 7.288 16.802 6.019 93 HG2 ARG 12 HG2 ARG 12 5.232 17.982 5.393 94 HG3 ARG 12 HG3 ARG 12 4.826 18.158 7.101 95 HD2 ARG 12 HD2 ARG 12 6.822 19.479 7.473 96 HD3 ARG 12 HD3 ARG 12 7.328 19.235 5.802 97 HE ARG 12 HE ARG 12 5.519 21.194 6.755 98 HH11 ARG 12 HH11 ARG 12 6.098 19.093 4.008 99 HH12 ARG 12 HH12 ARG 12 5.226 20.099 2.903 100 HH21 ARG 12 HH21 ARG 12 4.377 22.513 5.289 101 HH22 ARG 12 HH22 ARG 12 4.251 22.039 3.628 102 H LYS 13 H LYS 13 6.740 14.594 4.534 103 HA LYS 13 HA LYS 13 4.682 15.471 2.704 104 HB2 LYS 13 HB2 LYS 13 7.140 13.775 2.230 105 HB3 LYS 13 HB3 LYS 13 6.072 14.364 0.965 106 HG2 LYS 13 HG2 LYS 13 7.730 16.061 2.821 107 HG3 LYS 13 HG3 LYS 13 8.068 15.731 1.122 108 HD2 LYS 13 HD2 LYS 13 5.634 17.171 2.180 109 HD3 LYS 13 HD3 LYS 13 7.043 17.942 1.453 110 HE2 LYS 13 HE2 LYS 13 6.609 16.750 -0.643 111 HE3 LYS 13 HE3 LYS 13 5.199 15.983 0.086 112 HZ1 LYS 13 HZ1 LYS 13 4.529 17.859 -1.240 113 HZ2 LYS 13 HZ2 LYS 13 5.562 18.892 -0.390 114 HZ3 LYS 13 HZ3 LYS 13 4.231 18.199 0.390 115 H LEU 14 H LEU 14 5.786 12.417 4.070 116 HA LEU 14 HA LEU 14 4.180 10.660 2.620 117 HB2 LEU 14 HB2 LEU 14 5.989 9.981 4.164 118 HB3 LEU 14 HB3 LEU 14 5.008 10.480 5.525 119 HG LEU 14 HG LEU 14 5.097 8.009 5.123 120 HD11 LEU 14 HD11 LEU 14 3.123 7.821 6.136 121 HD12 LEU 14 HD12 LEU 14 2.254 8.526 4.774 122 HD13 LEU 14 HD13 LEU 14 3.009 9.573 5.976 123 HD21 LEU 14 HD21 LEU 14 3.938 7.019 3.307 124 HD22 LEU 14 HD22 LEU 14 5.022 8.229 2.620 125 HD23 LEU 14 HD23 LEU 14 3.300 8.576 2.777 126 H ASP 15 H ASP 15 3.408 12.881 5.209 127 HA ASP 15 HA ASP 15 0.809 11.744 5.748 128 HB2 ASP 15 HB2 ASP 15 2.098 14.343 6.601 129 HB3 ASP 15 HB3 ASP 15 0.479 13.858 7.086 130 HN1 NH2 16 HN1 NH2 16 1.934 14.801 4.298 131 HN2 NH2 16 HN2 NH2 16 0.532 15.050 3.321 Start of MODEL 17 1 H1 PHE 1 H1 PHE 1 18.120 10.387 4.024 2 HA PHE 1 HA PHE 1 17.211 12.576 3.534 3 HB2 PHE 1 HB2 PHE 1 14.792 12.818 3.165 4 HB3 PHE 1 HB3 PHE 1 15.531 11.770 1.964 5 HD1 PHE 1 HD1 PHE 1 13.605 11.683 5.149 6 HD2 PHE 1 HD2 PHE 1 14.651 9.663 1.551 7 HE1 PHE 1 HE1 PHE 1 11.935 9.948 5.642 8 HE2 PHE 1 HE2 PHE 1 12.977 7.927 2.037 9 HZ PHE 1 HZ PHE 1 11.619 8.067 4.086 10 H GLY 2 H GLY 2 15.830 10.061 5.589 11 HA2 GLY 2 HA2 GLY 2 15.024 11.948 7.628 12 HA3 GLY 2 HA3 GLY 2 14.890 10.199 7.708 13 H GLY 3 H GLY 3 17.595 12.533 7.389 14 HA2 GLY 3 HA2 GLY 3 19.430 10.945 8.815 15 HA3 GLY 3 HA3 GLY 3 19.594 12.666 8.503 16 H PHE 4 H PHE 4 17.780 13.925 9.894 17 HA PHE 4 HA PHE 4 16.989 13.035 12.389 18 HB2 PHE 4 HB2 PHE 4 19.392 12.693 12.856 19 HB3 PHE 4 HB3 PHE 4 19.691 14.396 12.532 20 HD1 PHE 4 HD1 PHE 4 17.031 12.671 14.496 21 HD2 PHE 4 HD2 PHE 4 20.297 15.401 14.514 22 HE1 PHE 4 HE1 PHE 4 16.583 13.185 16.859 23 HE2 PHE 4 HE2 PHE 4 19.855 15.918 16.878 24 HZ PHE 4 HZ PHE 4 17.995 14.810 18.053 25 H THR 5 H THR 5 18.645 15.888 10.997 26 HA THR 5 HA THR 5 17.005 17.720 12.420 27 HB THR 5 HB THR 5 18.047 19.481 11.010 28 HG1 THR 5 HG1 THR 5 19.692 17.421 9.956 29 HG21 THR 5 HG21 THR 5 19.122 18.919 13.083 30 HG22 THR 5 HG22 THR 5 20.370 19.122 11.853 31 HG23 THR 5 HG23 THR 5 19.886 17.503 12.359 32 H LYS 6 H LYS 6 17.384 17.598 8.983 33 HA LYS 6 HA LYS 6 14.710 18.603 8.587 34 HB2 LYS 6 HB2 LYS 6 15.287 18.507 6.160 35 HB3 LYS 6 HB3 LYS 6 16.402 19.463 7.120 36 HG2 LYS 6 HG2 LYS 6 17.674 18.209 5.547 37 HG3 LYS 6 HG3 LYS 6 17.960 17.513 7.139 38 HD2 LYS 6 HD2 LYS 6 17.674 15.746 5.515 39 HD3 LYS 6 HD3 LYS 6 16.308 15.745 6.626 40 HE2 LYS 6 HE2 LYS 6 15.338 17.363 4.708 41 HE3 LYS 6 HE3 LYS 6 16.415 16.362 3.737 42 HZ1 LYS 6 HZ1 LYS 6 14.924 14.645 5.328 43 H ALA 7 H ALA 7 15.446 15.725 9.595 44 HA ALA 7 HA ALA 7 14.495 13.933 7.645 45 HB1 ALA 7 HB1 ALA 7 14.646 13.674 10.639 46 HB2 ALA 7 HB2 ALA 7 15.818 13.096 9.455 47 HB3 ALA 7 HB3 ALA 7 14.224 12.349 9.554 48 H ARG 8 H ARG 8 12.833 15.513 10.336 49 HA ARG 8 HA ARG 8 10.346 14.288 10.056 50 HB2 ARG 8 HB2 ARG 8 11.281 16.938 11.069 51 HB3 ARG 8 HB3 ARG 8 9.555 16.669 10.874 52 HG2 ARG 8 HG2 ARG 8 11.376 14.923 12.521 53 HG3 ARG 8 HG3 ARG 8 10.382 16.230 13.168 54 HD2 ARG 8 HD2 ARG 8 8.371 15.098 12.327 55 HD3 ARG 8 HD3 ARG 8 9.374 13.786 11.713 56 HE ARG 8 HE ARG 8 9.912 14.061 14.434 57 HH11 ARG 8 HH11 ARG 8 7.223 13.160 12.379 58 HH12 ARG 8 HH12 ARG 8 6.518 12.105 13.557 59 HH21 ARG 8 HH21 ARG 8 8.976 12.668 15.981 60 HH22 ARG 8 HH22 ARG 8 7.512 11.825 15.600 61 H LYS 9 H LYS 9 11.872 16.818 8.268 62 HA LYS 9 HA LYS 9 9.538 17.732 6.904 63 HB2 LYS 9 HB2 LYS 9 11.537 19.134 7.125 64 HB3 LYS 9 HB3 LYS 9 12.452 18.004 6.139 65 HG2 LYS 9 HG2 LYS 9 11.794 19.944 4.845 66 HG3 LYS 9 HG3 LYS 9 11.009 18.490 4.230 67 HD2 LYS 9 HD2 LYS 9 9.432 20.337 4.292 68 HD3 LYS 9 HD3 LYS 9 8.962 19.096 5.453 69 HE2 LYS 9 HE2 LYS 9 8.716 21.311 6.424 70 HE3 LYS 9 HE3 LYS 9 9.978 20.407 7.258 71 HZ1 LYS 9 HZ1 LYS 9 10.598 22.303 5.071 72 HZ2 LYS 9 HZ2 LYS 9 11.646 21.669 6.237 73 HZ3 LYS 9 HZ3 LYS 9 10.474 22.805 6.682 74 H ASP 10 H ASP 10 12.235 15.639 5.879 75 HA ASP 10 HA ASP 10 11.050 15.011 3.362 76 HB2 ASP 10 HB2 ASP 10 13.248 13.491 4.769 77 HB3 ASP 10 HB3 ASP 10 12.903 13.515 3.042 78 H LYS 11 H LYS 11 10.927 13.511 6.543 79 HA LYS 11 HA LYS 11 9.836 11.038 5.538 80 HB2 LYS 11 HB2 LYS 11 11.251 11.169 7.598 81 HB3 LYS 11 HB3 LYS 11 9.942 12.029 8.394 82 HG2 LYS 11 HG2 LYS 11 9.654 9.261 7.246 83 HG3 LYS 11 HG3 LYS 11 10.102 9.585 8.919 84 HD2 LYS 11 HD2 LYS 11 7.972 9.895 9.481 85 HD3 LYS 11 HD3 LYS 11 7.764 11.105 8.219 86 HE2 LYS 11 HE2 LYS 11 7.795 8.743 6.808 87 HE3 LYS 11 HE3 LYS 11 6.948 8.304 8.291 88 HZ1 LYS 11 HZ1 LYS 11 5.785 10.649 7.468 89 H ARG 12 H ARG 12 8.557 13.598 7.672 90 HA ARG 12 HA ARG 12 5.923 12.726 7.730 91 HB2 ARG 12 HB2 ARG 12 6.914 14.524 9.173 92 HB3 ARG 12 HB3 ARG 12 6.803 15.616 7.800 93 HG2 ARG 12 HG2 ARG 12 4.951 15.953 9.324 94 HG3 ARG 12 HG3 ARG 12 4.375 15.339 7.773 95 HD2 ARG 12 HD2 ARG 12 4.206 13.096 8.706 96 HD3 ARG 12 HD3 ARG 12 4.838 13.673 10.247 97 HE ARG 12 HE ARG 12 2.154 13.822 9.350 98 HH11 ARG 12 HH11 ARG 12 4.531 15.575 11.238 99 HH12 ARG 12 HH12 ARG 12 3.343 16.438 12.154 100 HH21 ARG 12 HH21 ARG 12 0.598 14.958 10.568 101 HH22 ARG 12 HH22 ARG 12 1.112 16.086 11.777 102 H LYS 13 H LYS 13 7.625 14.639 5.324 103 HA LYS 13 HA LYS 13 5.249 15.318 3.873 104 HB2 LYS 13 HB2 LYS 13 7.318 16.667 3.703 105 HB3 LYS 13 HB3 LYS 13 8.118 15.313 2.918 106 HG2 LYS 13 HG2 LYS 13 6.538 15.458 1.058 107 HG3 LYS 13 HG3 LYS 13 5.741 16.821 1.846 108 HD2 LYS 13 HD2 LYS 13 7.843 18.092 1.735 109 HD3 LYS 13 HD3 LYS 13 8.611 16.732 0.913 110 HE2 LYS 13 HE2 LYS 13 6.250 18.312 -0.104 111 HE3 LYS 13 HE3 LYS 13 7.913 18.466 -0.668 112 HZ1 LYS 13 HZ1 LYS 13 6.028 16.229 -1.062 113 HZ2 LYS 13 HZ2 LYS 13 7.698 15.976 -1.181 114 HZ3 LYS 13 HZ3 LYS 13 6.933 17.074 -2.216 115 H LEU 14 H LEU 14 7.738 12.835 3.534 116 HA LEU 14 HA LEU 14 6.828 11.669 1.161 117 HB2 LEU 14 HB2 LEU 14 8.994 11.157 2.173 118 HB3 LEU 14 HB3 LEU 14 8.200 10.391 3.533 119 HG LEU 14 HG LEU 14 7.880 9.354 0.722 120 HD11 LEU 14 HD11 LEU 14 9.683 7.821 1.112 121 HD12 LEU 14 HD12 LEU 14 9.925 8.448 2.743 122 HD13 LEU 14 HD13 LEU 14 10.287 9.462 1.346 123 HD21 LEU 14 HD21 LEU 14 7.826 7.300 2.609 124 HD22 LEU 14 HD22 LEU 14 6.450 7.987 1.748 125 HD23 LEU 14 HD23 LEU 14 6.899 8.611 3.336 126 H ASP 15 H ASP 15 5.571 11.535 4.409 127 HA ASP 15 HA ASP 15 3.861 9.248 3.824 128 HB2 ASP 15 HB2 ASP 15 4.031 10.965 6.313 129 HB3 ASP 15 HB3 ASP 15 3.090 9.484 6.151 130 HN1 NH2 16 HN1 NH2 16 3.382 12.639 4.812 131 HN2 NH2 16 HN2 NH2 16 1.819 12.802 4.094 Start of MODEL 18 1 H1 PHE 1 H1 PHE 1 18.297 16.766 12.076 2 HA PHE 1 HA PHE 1 18.733 14.741 13.318 3 HB2 PHE 1 HB2 PHE 1 17.273 13.447 11.008 4 HB3 PHE 1 HB3 PHE 1 18.097 12.563 12.284 5 HD1 PHE 1 HD1 PHE 1 15.607 15.346 12.042 6 HD2 PHE 1 HD2 PHE 1 16.745 11.691 13.902 7 HE1 PHE 1 HE1 PHE 1 13.567 15.413 13.412 8 HE2 PHE 1 HE2 PHE 1 14.704 11.751 15.274 9 HZ PHE 1 HZ PHE 1 13.112 13.614 15.030 10 H GLY 2 H GLY 2 20.672 13.662 13.125 11 HA2 GLY 2 HA2 GLY 2 22.514 14.593 11.233 12 HA3 GLY 2 HA3 GLY 2 22.762 13.217 12.294 13 H GLY 3 H GLY 3 20.905 11.409 11.413 14 HA2 GLY 3 HA2 GLY 3 22.100 10.584 8.906 15 HA3 GLY 3 HA3 GLY 3 20.994 9.647 9.896 16 H PHE 4 H PHE 4 18.764 11.157 10.041 17 HA PHE 4 HA PHE 4 17.953 11.427 7.223 18 HB2 PHE 4 HB2 PHE 4 16.310 10.571 9.617 19 HB3 PHE 4 HB3 PHE 4 15.657 10.843 8.006 20 HD1 PHE 4 HD1 PHE 4 18.566 8.970 9.447 21 HD2 PHE 4 HD2 PHE 4 15.178 8.923 6.870 22 HE1 PHE 4 HE1 PHE 4 19.059 6.638 8.848 23 HE2 PHE 4 HE2 PHE 4 15.666 6.588 6.268 24 HZ PHE 4 HZ PHE 4 17.608 5.443 7.257 25 H THR 5 H THR 5 18.829 13.657 7.554 26 HA THR 5 HA THR 5 17.494 15.502 9.219 27 HB THR 5 HB THR 5 19.767 15.966 8.436 28 HG1 THR 5 HG1 THR 5 18.728 17.821 8.981 29 HG21 THR 5 HG21 THR 5 18.648 16.617 5.727 30 HG22 THR 5 HG22 THR 5 19.258 15.005 6.098 31 HG23 THR 5 HG23 THR 5 20.330 16.400 6.209 32 H LYS 6 H LYS 6 17.132 14.553 5.941 33 HA LYS 6 HA LYS 6 15.121 16.487 5.281 34 HB2 LYS 6 HB2 LYS 6 14.964 15.426 3.174 35 HB3 LYS 6 HB3 LYS 6 16.661 15.306 3.621 36 HG2 LYS 6 HG2 LYS 6 16.611 13.071 3.691 37 HG3 LYS 6 HG3 LYS 6 15.041 13.031 4.493 38 HD2 LYS 6 HD2 LYS 6 14.176 13.810 2.138 39 HD3 LYS 6 HD3 LYS 6 15.692 13.095 1.583 40 HE2 LYS 6 HE2 LYS 6 13.941 11.443 1.456 41 HE3 LYS 6 HE3 LYS 6 15.076 10.992 2.727 42 HZ1 LYS 6 HZ1 LYS 6 13.443 11.717 4.351 43 H ALA 7 H ALA 7 15.040 13.854 7.305 44 HA ALA 7 HA ALA 7 12.799 12.405 6.633 45 HB1 ALA 7 HB1 ALA 7 14.128 11.678 8.467 46 HB2 ALA 7 HB2 ALA 7 12.518 12.012 9.099 47 HB3 ALA 7 HB3 ALA 7 13.823 13.168 9.356 48 H ARG 8 H ARG 8 12.945 15.576 8.102 49 HA ARG 8 HA ARG 8 10.294 15.825 8.928 50 HB2 ARG 8 HB2 ARG 8 12.312 17.790 7.881 51 HB3 ARG 8 HB3 ARG 8 10.688 18.312 8.309 52 HG2 ARG 8 HG2 ARG 8 10.998 17.637 10.587 53 HG3 ARG 8 HG3 ARG 8 12.538 16.872 10.200 54 HD2 ARG 8 HD2 ARG 8 12.036 19.811 9.800 55 HD3 ARG 8 HD3 ARG 8 12.643 19.149 11.316 56 HE ARG 8 HE ARG 8 14.264 18.213 9.235 57 HH11 ARG 8 HH11 ARG 8 13.494 21.237 10.821 58 HH12 ARG 8 HH12 ARG 8 15.059 21.923 10.544 59 HH21 ARG 8 HH21 ARG 8 16.333 19.117 8.886 60 HH22 ARG 8 HH22 ARG 8 16.672 20.719 9.449 61 H LYS 9 H LYS 9 11.748 16.106 5.765 62 HA LYS 9 HA LYS 9 9.325 16.999 4.470 63 HB2 LYS 9 HB2 LYS 9 11.945 15.984 3.356 64 HB3 LYS 9 HB3 LYS 9 10.604 16.516 2.353 65 HG2 LYS 9 HG2 LYS 9 12.131 18.202 4.327 66 HG3 LYS 9 HG3 LYS 9 12.263 18.262 2.567 67 HD2 LYS 9 HD2 LYS 9 9.839 18.866 2.483 68 HD3 LYS 9 HD3 LYS 9 9.859 18.978 4.244 69 HE2 LYS 9 HE2 LYS 9 11.508 20.621 2.324 70 HE3 LYS 9 HE3 LYS 9 10.112 21.178 3.243 71 HZ1 LYS 9 HZ1 LYS 9 12.028 21.897 4.390 72 HZ2 LYS 9 HZ2 LYS 9 12.766 20.379 4.295 73 HZ3 LYS 9 HZ3 LYS 9 11.415 20.601 5.288 74 H ASP 10 H ASP 10 11.189 13.965 4.573 75 HA ASP 10 HA ASP 10 9.456 12.445 2.981 76 HB2 ASP 10 HB2 ASP 10 11.438 11.666 5.115 77 HB3 ASP 10 HB3 ASP 10 10.500 10.465 4.233 78 H LYS 11 H LYS 11 9.376 13.174 6.440 79 HA LYS 11 HA LYS 11 7.131 11.374 6.876 80 HB2 LYS 11 HB2 LYS 11 9.070 12.011 8.561 81 HB3 LYS 11 HB3 LYS 11 8.034 13.388 8.905 82 HG2 LYS 11 HG2 LYS 11 7.424 10.469 9.298 83 HG3 LYS 11 HG3 LYS 11 7.548 11.730 10.523 84 HD2 LYS 11 HD2 LYS 11 5.433 11.602 8.374 85 HD3 LYS 11 HD3 LYS 11 5.215 11.069 10.038 86 HE2 LYS 11 HE2 LYS 11 5.130 13.197 10.857 87 HE3 LYS 11 HE3 LYS 11 6.189 13.841 9.603 88 HZ1 LYS 11 HZ1 LYS 11 4.274 14.520 8.588 89 H ARG 12 H ARG 12 7.838 14.844 6.991 90 HA ARG 12 HA ARG 12 5.395 15.906 7.614 91 HB2 ARG 12 HB2 ARG 12 7.557 17.143 7.192 92 HB3 ARG 12 HB3 ARG 12 7.232 17.001 5.473 93 HG2 ARG 12 HG2 ARG 12 5.323 18.331 7.372 94 HG3 ARG 12 HG3 ARG 12 6.639 19.195 6.580 95 HD2 ARG 12 HD2 ARG 12 5.719 18.484 4.388 96 HD3 ARG 12 HD3 ARG 12 4.361 17.750 5.233 97 HE ARG 12 HE ARG 12 3.423 19.809 5.379 98 HH11 ARG 12 HH11 ARG 12 6.868 20.252 4.904 99 HH12 ARG 12 HH12 ARG 12 6.763 21.979 4.878 100 HH21 ARG 12 HH21 ARG 12 3.296 22.080 5.342 101 HH22 ARG 12 HH22 ARG 12 4.736 23.018 5.127 102 H LYS 13 H LYS 13 6.522 14.666 4.502 103 HA LYS 13 HA LYS 13 4.052 15.344 3.164 104 HB2 LYS 13 HB2 LYS 13 6.338 13.583 2.261 105 HB3 LYS 13 HB3 LYS 13 4.979 14.057 1.254 106 HG2 LYS 13 HG2 LYS 13 7.066 15.884 2.425 107 HG3 LYS 13 HG3 LYS 13 6.905 15.406 0.736 108 HD2 LYS 13 HD2 LYS 13 4.683 16.502 0.688 109 HD3 LYS 13 HD3 LYS 13 4.952 17.053 2.343 110 HE2 LYS 13 HE2 LYS 13 6.596 17.764 -0.085 111 HE3 LYS 13 HE3 LYS 13 5.489 18.825 0.780 112 HZ1 LYS 13 HZ1 LYS 13 6.947 18.498 2.768 113 HZ2 LYS 13 HZ2 LYS 13 7.670 19.344 1.494 114 HZ3 LYS 13 HZ3 LYS 13 8.062 17.720 1.760 115 H LEU 14 H LEU 14 5.545 12.442 4.476 116 HA LEU 14 HA LEU 14 3.680 10.548 3.664 117 HB2 LEU 14 HB2 LEU 14 5.772 9.954 4.753 118 HB3 LEU 14 HB3 LEU 14 5.248 10.714 6.242 119 HG LEU 14 HG LEU 14 3.443 9.011 6.429 120 HD11 LEU 14 HD11 LEU 14 3.158 8.399 4.125 121 HD12 LEU 14 HD12 LEU 14 3.653 6.972 5.035 122 HD13 LEU 14 HD13 LEU 14 4.822 7.825 4.027 123 HD21 LEU 14 HD21 LEU 14 5.532 8.728 7.632 124 HD22 LEU 14 HD22 LEU 14 6.259 7.950 6.226 125 HD23 LEU 14 HD23 LEU 14 4.928 7.167 7.077 126 H ASP 15 H ASP 15 3.447 13.037 6.109 127 HA ASP 15 HA ASP 15 1.075 11.891 7.329 128 HB2 ASP 15 HB2 ASP 15 2.327 14.614 7.771 129 HB3 ASP 15 HB3 ASP 15 1.089 13.862 8.772 130 HN1 NH2 16 HN1 NH2 16 1.819 14.851 5.491 131 HN2 NH2 16 HN2 NH2 16 0.218 15.079 4.885 Start of MODEL 19 1 H1 PHE 1 H1 PHE 1 25.564 9.374 9.879 2 HA PHE 1 HA PHE 1 23.303 9.498 10.137 3 HB2 PHE 1 HB2 PHE 1 24.102 12.244 11.116 4 HB3 PHE 1 HB3 PHE 1 22.493 11.566 11.307 5 HD1 PHE 1 HD1 PHE 1 25.986 10.361 11.882 6 HD2 PHE 1 HD2 PHE 1 22.050 10.847 13.426 7 HE1 PHE 1 HE1 PHE 1 26.684 9.299 13.983 8 HE2 PHE 1 HE2 PHE 1 22.744 9.785 15.535 9 HZ PHE 1 HZ PHE 1 25.065 9.011 15.815 10 H GLY 2 H GLY 2 21.562 9.814 8.846 11 HA2 GLY 2 HA2 GLY 2 21.907 11.350 6.441 12 HA3 GLY 2 HA3 GLY 2 20.501 10.394 6.873 13 H GLY 3 H GLY 3 18.902 11.828 6.413 14 HA2 GLY 3 HA2 GLY 3 19.040 14.573 7.322 15 HA3 GLY 3 HA3 GLY 3 17.757 13.849 6.367 16 H PHE 4 H PHE 4 19.101 12.978 9.562 17 HA PHE 4 HA PHE 4 16.610 12.355 10.689 18 HB2 PHE 4 HB2 PHE 4 17.758 12.343 12.842 19 HB3 PHE 4 HB3 PHE 4 18.749 11.560 11.619 20 HD1 PHE 4 HD1 PHE 4 18.268 14.893 13.232 21 HD2 PHE 4 HD2 PHE 4 20.961 12.124 11.461 22 HE1 PHE 4 HE1 PHE 4 20.151 16.355 13.827 23 HE2 PHE 4 HE2 PHE 4 22.856 13.579 12.056 24 HZ PHE 4 HZ PHE 4 22.451 15.700 13.238 25 H THR 5 H THR 5 18.196 15.383 10.198 26 HA THR 5 HA THR 5 16.693 16.846 12.145 27 HB THR 5 HB THR 5 18.276 17.945 9.824 28 HG1 THR 5 HG1 THR 5 19.784 16.946 11.044 29 HG21 THR 5 HG21 THR 5 18.464 19.906 11.510 30 HG22 THR 5 HG22 THR 5 17.043 19.182 12.263 31 HG23 THR 5 HG23 THR 5 16.974 19.719 10.585 32 H LYS 6 H LYS 6 16.649 16.446 8.722 33 HA LYS 6 HA LYS 6 14.231 18.006 8.379 34 HB2 LYS 6 HB2 LYS 6 14.488 17.678 6.049 35 HB3 LYS 6 HB3 LYS 6 16.121 17.889 6.670 36 HG2 LYS 6 HG2 LYS 6 16.721 15.745 6.227 37 HG3 LYS 6 HG3 LYS 6 15.096 15.116 6.494 38 HD2 LYS 6 HD2 LYS 6 14.546 16.474 4.320 39 HD3 LYS 6 HD3 LYS 6 16.284 16.334 4.044 40 HE2 LYS 6 HE2 LYS 6 15.113 14.511 2.952 41 HE3 LYS 6 HE3 LYS 6 16.107 13.893 4.269 42 HZ1 LYS 6 HZ1 LYS 6 14.104 13.572 5.557 43 H ALA 7 H ALA 7 14.495 15.225 9.857 44 HA ALA 7 HA ALA 7 13.070 13.329 8.421 45 HB1 ALA 7 HB1 ALA 7 12.896 13.731 11.402 46 HB2 ALA 7 HB2 ALA 7 14.237 12.925 10.589 47 HB3 ALA 7 HB3 ALA 7 12.617 12.233 10.512 48 H ARG 8 H ARG 8 11.908 16.012 10.334 49 HA ARG 8 HA ARG 8 9.159 15.406 10.325 50 HB2 ARG 8 HB2 ARG 8 10.367 17.198 11.649 51 HB3 ARG 8 HB3 ARG 8 10.425 18.141 10.169 52 HG2 ARG 8 HG2 ARG 8 7.969 18.150 10.093 53 HG3 ARG 8 HG3 ARG 8 7.932 17.254 11.615 54 HD2 ARG 8 HD2 ARG 8 9.060 20.016 11.158 55 HD3 ARG 8 HD3 ARG 8 7.595 19.610 12.050 56 HE ARG 8 HE ARG 8 10.254 19.578 13.039 57 HH11 ARG 8 HH11 ARG 8 7.157 17.965 13.358 58 HH12 ARG 8 HH12 ARG 8 7.522 17.318 14.921 59 HH21 ARG 8 HH21 ARG 8 10.724 18.717 15.091 60 HH22 ARG 8 HH22 ARG 8 9.544 17.746 15.905 61 H LYS 9 H LYS 9 11.308 16.886 8.059 62 HA LYS 9 HA LYS 9 9.318 17.893 6.272 63 HB2 LYS 9 HB2 LYS 9 11.557 18.830 6.253 64 HB3 LYS 9 HB3 LYS 9 12.243 17.270 5.827 65 HG2 LYS 9 HG2 LYS 9 10.887 17.391 3.701 66 HG3 LYS 9 HG3 LYS 9 10.545 19.068 4.127 67 HD2 LYS 9 HD2 LYS 9 12.905 19.595 4.109 68 HD3 LYS 9 HD3 LYS 9 13.311 17.905 3.812 69 HE2 LYS 9 HE2 LYS 9 13.469 19.103 1.739 70 HE3 LYS 9 HE3 LYS 9 12.066 18.038 1.667 71 HZ1 LYS 9 HZ1 LYS 9 11.603 20.255 0.781 72 HZ2 LYS 9 HZ2 LYS 9 11.969 20.943 2.282 73 HZ3 LYS 9 HZ3 LYS 9 10.638 19.913 2.129 74 H ASP 10 H ASP 10 11.516 15.092 6.029 75 HA ASP 10 HA ASP 10 10.302 14.051 3.703 76 HB2 ASP 10 HB2 ASP 10 12.132 12.784 5.741 77 HB3 ASP 10 HB3 ASP 10 11.604 11.964 4.274 78 H LYS 11 H LYS 11 9.459 13.715 7.083 79 HA LYS 11 HA LYS 11 7.884 11.337 6.629 80 HB2 LYS 11 HB2 LYS 11 8.868 11.536 8.804 81 HB3 LYS 11 HB3 LYS 11 8.161 13.131 9.038 82 HG2 LYS 11 HG2 LYS 11 6.983 11.394 10.304 83 HG3 LYS 11 HG3 LYS 11 5.939 12.179 9.118 84 HD2 LYS 11 HD2 LYS 11 6.703 10.187 7.586 85 HD3 LYS 11 HD3 LYS 11 7.063 9.410 9.128 86 HE2 LYS 11 HE2 LYS 11 4.846 8.787 8.484 87 HE3 LYS 11 HE3 LYS 11 4.724 9.904 9.842 88 HZ1 LYS 11 HZ1 LYS 11 4.244 11.650 8.101 89 H ARG 12 H ARG 12 7.124 14.701 7.538 90 HA ARG 12 HA ARG 12 4.356 14.490 7.408 91 HB2 ARG 12 HB2 ARG 12 6.218 16.579 7.745 92 HB3 ARG 12 HB3 ARG 12 5.178 17.065 6.416 93 HG2 ARG 12 HG2 ARG 12 4.260 16.227 9.159 94 HG3 ARG 12 HG3 ARG 12 4.346 17.881 8.554 95 HD2 ARG 12 HD2 ARG 12 2.631 15.675 7.409 96 HD3 ARG 12 HD3 ARG 12 2.062 16.971 8.458 97 HE ARG 12 HE ARG 12 2.485 17.113 5.659 98 HH11 ARG 12 HH11 ARG 12 2.719 19.039 8.581 99 HH12 ARG 12 HH12 ARG 12 2.565 20.545 7.742 100 HH21 ARG 12 HH21 ARG 12 2.287 19.101 4.568 101 HH22 ARG 12 HH22 ARG 12 2.316 20.581 5.468 102 H LYS 13 H LYS 13 6.720 14.825 4.837 103 HA LYS 13 HA LYS 13 4.749 15.428 2.832 104 HB2 LYS 13 HB2 LYS 13 7.649 14.625 2.612 105 HB3 LYS 13 HB3 LYS 13 6.640 14.998 1.221 106 HG2 LYS 13 HG2 LYS 13 7.289 16.893 3.471 107 HG3 LYS 13 HG3 LYS 13 8.040 16.891 1.876 108 HD2 LYS 13 HD2 LYS 13 5.107 17.342 2.436 109 HD3 LYS 13 HD3 LYS 13 6.286 18.604 2.077 110 HE2 LYS 13 HE2 LYS 13 6.689 17.608 -0.119 111 HE3 LYS 13 HE3 LYS 13 5.526 16.332 0.241 112 HZ1 LYS 13 HZ1 LYS 13 4.546 18.070 -1.119 113 HZ2 LYS 13 HZ2 LYS 13 4.907 19.233 0.054 114 HZ3 LYS 13 HZ3 LYS 13 3.790 18.009 0.395 115 H LEU 14 H LEU 14 6.624 12.531 3.683 116 HA LEU 14 HA LEU 14 5.506 10.872 1.697 117 HB2 LEU 14 HB2 LEU 14 6.767 10.236 4.358 118 HB3 LEU 14 HB3 LEU 14 6.226 8.994 3.245 119 HG LEU 14 HG LEU 14 8.336 11.069 2.633 120 HD11 LEU 14 HD11 LEU 14 8.622 8.123 3.211 121 HD12 LEU 14 HD12 LEU 14 9.068 9.430 4.307 122 HD13 LEU 14 HD13 LEU 14 9.919 9.236 2.775 123 HD21 LEU 14 HD21 LEU 14 7.284 8.724 1.061 124 HD22 LEU 14 HD22 LEU 14 8.763 9.600 0.666 125 HD23 LEU 14 HD23 LEU 14 7.208 10.431 0.622 126 H ASP 15 H ASP 15 4.185 12.097 4.637 127 HA ASP 15 HA ASP 15 2.131 10.010 4.724 128 HB2 ASP 15 HB2 ASP 15 2.813 12.253 6.626 129 HB3 ASP 15 HB3 ASP 15 1.367 11.264 6.800 130 HN1 NH2 16 HN1 NH2 16 2.279 13.569 4.628 131 HN2 NH2 16 HN2 NH2 16 0.766 13.773 3.819 Start of MODEL 20 1 H1 PHE 1 H1 PHE 1 18.529 9.266 3.501 2 HA PHE 1 HA PHE 1 16.236 8.993 5.332 3 HB2 PHE 1 HB2 PHE 1 19.100 8.094 5.699 4 HB3 PHE 1 HB3 PHE 1 17.902 8.096 6.987 5 HD1 PHE 1 HD1 PHE 1 18.048 6.921 3.433 6 HD2 PHE 1 HD2 PHE 1 17.051 6.038 7.476 7 HE1 PHE 1 HE1 PHE 1 17.319 4.672 2.758 8 HE2 PHE 1 HE2 PHE 1 16.324 3.785 6.807 9 HZ PHE 1 HZ PHE 1 16.456 3.100 4.446 10 H GLY 2 H GLY 2 15.923 10.510 6.872 11 HA2 GLY 2 HA2 GLY 2 17.219 13.016 6.656 12 HA3 GLY 2 HA3 GLY 2 16.096 12.544 7.920 13 H GLY 3 H GLY 3 18.825 13.975 7.784 14 HA2 GLY 3 HA2 GLY 3 20.748 12.413 9.111 15 HA3 GLY 3 HA3 GLY 3 20.676 14.169 9.127 16 H PHE 4 H PHE 4 18.350 14.688 10.455 17 HA PHE 4 HA PHE 4 17.901 13.170 12.783 18 HB2 PHE 4 HB2 PHE 4 20.169 13.880 13.395 19 HB3 PHE 4 HB3 PHE 4 19.716 15.565 13.165 20 HD1 PHE 4 HD1 PHE 4 18.085 12.708 14.936 21 HD2 PHE 4 HD2 PHE 4 19.684 16.644 15.187 22 HE1 PHE 4 HE1 PHE 4 17.384 12.839 17.290 23 HE2 PHE 4 HE2 PHE 4 18.988 16.781 17.542 24 HZ PHE 4 HZ PHE 4 17.836 14.877 18.597 25 H THR 5 H THR 5 18.158 16.618 11.854 26 HA THR 5 HA THR 5 15.566 17.125 13.036 27 HB THR 5 HB THR 5 17.480 19.078 11.775 28 HG1 THR 5 HG1 THR 5 16.981 18.411 14.506 29 HG21 THR 5 HG21 THR 5 15.327 20.056 11.680 30 HG22 THR 5 HG22 THR 5 16.096 20.742 13.111 31 HG23 THR 5 HG23 THR 5 14.900 19.458 13.283 32 H LYS 6 H LYS 6 17.118 17.224 9.973 33 HA LYS 6 HA LYS 6 14.907 18.197 8.488 34 HB2 LYS 6 HB2 LYS 6 17.139 18.405 7.580 35 HB3 LYS 6 HB3 LYS 6 17.355 16.661 7.599 36 HG2 LYS 6 HG2 LYS 6 15.066 17.703 6.039 37 HG3 LYS 6 HG3 LYS 6 16.682 18.025 5.407 38 HD2 LYS 6 HD2 LYS 6 17.184 15.739 5.219 39 HD3 LYS 6 HD3 LYS 6 15.846 15.270 6.266 40 HE2 LYS 6 HE2 LYS 6 14.955 16.746 3.925 41 HE3 LYS 6 HE3 LYS 6 15.847 15.287 3.496 42 HZ1 LYS 6 HZ1 LYS 6 13.217 15.379 4.439 43 H ALA 7 H ALA 7 15.546 15.160 9.919 44 HA ALA 7 HA ALA 7 14.305 13.430 8.092 45 HB1 ALA 7 HB1 ALA 7 15.684 12.726 10.059 46 HB2 ALA 7 HB2 ALA 7 14.175 11.833 9.870 47 HB3 ALA 7 HB3 ALA 7 14.301 13.104 11.086 48 H ARG 8 H ARG 8 12.963 15.410 10.663 49 HA ARG 8 HA ARG 8 10.333 14.456 10.684 50 HB2 ARG 8 HB2 ARG 8 11.716 16.472 11.929 51 HB3 ARG 8 HB3 ARG 8 10.678 17.386 10.850 52 HG2 ARG 8 HG2 ARG 8 9.765 15.408 12.932 53 HG3 ARG 8 HG3 ARG 8 9.685 17.163 13.055 54 HD2 ARG 8 HD2 ARG 8 7.529 16.585 12.421 55 HD3 ARG 8 HD3 ARG 8 8.285 17.029 10.893 56 HE ARG 8 HE ARG 8 7.899 14.909 10.176 57 HH11 ARG 8 HH11 ARG 8 7.951 14.838 13.680 58 HH12 ARG 8 HH12 ARG 8 7.584 13.149 13.769 59 HH21 ARG 8 HH21 ARG 8 7.411 12.695 10.307 60 HH22 ARG 8 HH22 ARG 8 7.276 11.931 11.854 61 H LYS 9 H LYS 9 12.036 16.617 8.539 62 HA LYS 9 HA LYS 9 9.716 17.447 7.059 63 HB2 LYS 9 HB2 LYS 9 12.672 17.670 6.470 64 HB3 LYS 9 HB3 LYS 9 11.426 18.308 5.410 65 HG2 LYS 9 HG2 LYS 9 12.293 20.088 6.752 66 HG3 LYS 9 HG3 LYS 9 10.641 19.746 7.265 67 HD2 LYS 9 HD2 LYS 9 11.465 18.498 9.177 68 HD3 LYS 9 HD3 LYS 9 13.129 18.730 8.640 69 HE2 LYS 9 HE2 LYS 9 12.597 20.287 10.419 70 HE3 LYS 9 HE3 LYS 9 12.858 21.157 8.909 71 HZ1 LYS 9 HZ1 LYS 9 10.886 21.858 10.294 72 HZ2 LYS 9 HZ2 LYS 9 10.152 20.401 9.847 73 HZ3 LYS 9 HZ3 LYS 9 10.568 21.535 8.663 74 H ASP 10 H ASP 10 12.259 15.031 6.653 75 HA ASP 10 HA ASP 10 11.564 14.167 4.065 76 HB2 ASP 10 HB2 ASP 10 12.877 12.618 6.309 77 HB3 ASP 10 HB3 ASP 10 12.809 12.098 4.634 78 H LYS 11 H LYS 11 10.496 13.082 7.286 79 HA LYS 11 HA LYS 11 8.876 10.958 6.234 80 HB2 LYS 11 HB2 LYS 11 9.876 10.906 8.519 81 HB3 LYS 11 HB3 LYS 11 8.804 12.214 8.988 82 HG2 LYS 11 HG2 LYS 11 7.839 9.534 8.006 83 HG3 LYS 11 HG3 LYS 11 8.076 9.933 9.707 84 HD2 LYS 11 HD2 LYS 11 6.080 10.908 9.794 85 HD3 LYS 11 HD3 LYS 11 6.503 11.981 8.464 86 HE2 LYS 11 HE2 LYS 11 6.027 9.633 7.156 87 HE3 LYS 11 HE3 LYS 11 4.872 9.544 8.486 88 HZ1 LYS 11 HZ1 LYS 11 4.667 12.082 7.351 89 H ARG 12 H ARG 12 8.115 14.035 7.864 90 HA ARG 12 HA ARG 12 5.368 14.013 7.497 91 HB2 ARG 12 HB2 ARG 12 6.601 15.652 8.894 92 HB3 ARG 12 HB3 ARG 12 7.181 16.437 7.435 93 HG2 ARG 12 HG2 ARG 12 4.247 16.139 7.933 94 HG3 ARG 12 HG3 ARG 12 5.165 17.432 8.703 95 HD2 ARG 12 HD2 ARG 12 5.859 18.273 6.541 96 HD3 ARG 12 HD3 ARG 12 5.056 16.935 5.728 97 HE ARG 12 HE ARG 12 3.859 19.345 6.609 98 HH11 ARG 12 HH11 ARG 12 3.207 15.921 6.233 99 HH12 ARG 12 HH12 ARG 12 1.492 16.134 6.151 100 HH21 ARG 12 HH21 ARG 12 1.598 19.613 6.496 101 HH22 ARG 12 HH22 ARG 12 0.578 18.227 6.298 102 H LYS 13 H LYS 13 7.935 14.875 5.249 103 HA LYS 13 HA LYS 13 6.239 16.033 3.284 104 HB2 LYS 13 HB2 LYS 13 8.670 16.448 3.357 105 HB3 LYS 13 HB3 LYS 13 8.962 14.769 2.928 106 HG2 LYS 13 HG2 LYS 13 9.218 16.232 1.004 107 HG3 LYS 13 HG3 LYS 13 7.871 15.116 0.776 108 HD2 LYS 13 HD2 LYS 13 6.300 16.883 1.414 109 HD3 LYS 13 HD3 LYS 13 7.647 17.997 1.653 110 HE2 LYS 13 HE2 LYS 13 8.237 17.799 -0.708 111 HE3 LYS 13 HE3 LYS 13 6.913 16.660 -0.951 112 HZ1 LYS 13 HZ1 LYS 13 6.277 18.863 -1.661 113 HZ2 LYS 13 HZ2 LYS 13 6.642 19.506 -0.140 114 HZ3 LYS 13 HZ3 LYS 13 5.358 18.417 -0.311 115 H LEU 14 H LEU 14 7.588 12.766 3.638 116 HA LEU 14 HA LEU 14 6.502 11.697 1.281 117 HB2 LEU 14 HB2 LEU 14 7.224 10.380 3.894 118 HB3 LEU 14 HB3 LEU 14 6.726 9.485 2.471 119 HG LEU 14 HG LEU 14 9.163 11.262 2.635 120 HD11 LEU 14 HD11 LEU 14 8.911 8.258 2.648 121 HD12 LEU 14 HD12 LEU 14 9.420 9.269 4.000 122 HD13 LEU 14 HD13 LEU 14 10.423 9.161 2.553 123 HD21 LEU 14 HD21 LEU 14 8.312 11.213 0.390 124 HD22 LEU 14 HD22 LEU 14 8.125 9.460 0.454 125 HD23 LEU 14 HD23 LEU 14 9.736 10.176 0.477 126 H ASP 15 H ASP 15 4.969 12.594 4.239 127 HA ASP 15 HA ASP 15 2.648 10.888 3.714 128 HB2 ASP 15 HB2 ASP 15 3.175 12.782 6.017 129 HB3 ASP 15 HB3 ASP 15 1.807 11.681 5.883 130 HN1 NH2 16 HN1 NH2 16 3.254 14.349 4.337 131 HN2 NH2 16 HN2 NH2 16 1.932 14.921 3.383