*HEADER NEUROPEPTIDE 04-FEB-10 SMS20122 *TITLE SOLUTION STRUCTURE OF CCAP-VIL WITH ONE DISULFIDE BOND FROM CONUS *TITLE 2 VILLEPINII *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CCAP-VIL; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS VILLEPINII; *SOURCE 4 ORGANISM_COMMON: VILLEPIN'S CONE; *SOURCE 5 ORGANISM_TAXID: 257347; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING F-MOC CHEMISTRY *KEYWDS CARDIOACTIVITY, CONOPEPTIDE, CCAP, NEUROPEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 15 *AUTHOR O.OHLENSCHLAEGER, D.IMHOF, A.MILOSLAVINA 2 PHE HN 2 PHE HA 2.80 #peak 12 2 PHE HN 2 PHE HB2 4.00 #peak 13 2 PHE HN 2 PHE HB3 4.00 #peak 14 2 PHE HA 3 CYSS HN 2.94 #peak 19 3 CYSS HA 8 CYSS HA 4.12 #peak 23 3 CYSS HA 4 ASN HN 2.91 #peak 24 3 CYSS HB2 4 ASN HN 3.50 #peak 25 3 CYSS HB3 4 ASN HN 3.50 #peak 26 5 SER HN 5 SER HB3 3.75 #peak 31 5 SER HA 5 SER HB2 2.80 #peak 33 5 SER HA 5 SER HB3 2.80 #peak 34 5 SER HA 6 PHE HN 3.44 #peak 36 6 PHE HN 6 PHE HB2 3.70 #peak 39 6 PHE HN 6 PHE HB3 3.70 #peak 40 7 GLY HN 7 GLY HA3 2.80 #peak 47 7 GLY HN 7 GLY HA2 2.80 #peak 48 8 CYSS HN 8 CYSS HB2 3.08 #peak 49 7 GLY HA2 8 CYSS HN 2.80 #peak 52 7 GLY HA3 8 CYSS HN 2.80 #peak 53 8 CYSS HB2 9 TYR HN 3.64 #peak 61 8 CYSS HN 9 TYR HN 3.14 #peak 57 9 TYR HN 9 TYR HB3 3.89 #peak 59 9 TYR HN 9 TYR HB2 3.89 #peak 60 8 CYSS HB3 9 TYR HN 3.64 #peak 62 8 CYSS HN 8 CYSS HB3 3.08 #peak 50 9 TYR HA 10 CASN HN 2.97 #peak 71 4 ASN HN 8 CYSS HA 4.82 #peak 198 2 PHE HB3 3 CYSS HN 4.31 #peak 107 2 PHE HB2 3 CYSS HN 4.31 #peak 99 5 SER HN 5 SER HB2 3.75 #peak 258 6 PHE HA 7 GLY HN 3.56 #peak 46 6 PHE HN 7 GLY HN 3.14 #peak 294 5 SER HN 6 PHE HN 3.44 #peak 261 4 ASN HN 5 SER HN 4.59 #peak 194 3 CYSS HN 4 ASN HN 4.56 #peak 137 9 TYR HN 9 TYR QD 5.69 #peak 65 2 PHE HN 2 PHE QB 4.39 #peak 14 3 CYSS HN 3 CYSS QB 3.96 #peak 134 3 CYSS QB 8 CYSS HN 6.32 #peak 175 4 ASN QD2 6 PHE QB 7.01 #peak 45 5 SER HN 6 PHE QB 6.32 #peak 32 5 SER QB 6 PHE HN 4.54 #peak 38 6 PHE HN 6 PHE QB 4.08 #peak 40 6 PHE QB 7 GLY HN 4.92 #peak 327 9 TYR HN 9 TYR QB 4.25 #peak 60 10 CASN HN 10 CASN QB 4.50 #peak 75 3 CYSS SG 8 CYSS SG 2.10 3 CYSS SG 8 CYSS CB 3.10 3 CYSS CB 8 CYSS SG 3.10 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HA PRO 1 HA PRO 1 8.593 -1.432 -1.152 2 HB2 PRO 1 HB2 PRO 1 9.115 -2.950 -3.399 3 HB3 PRO 1 HB3 PRO 1 10.382 -2.237 -2.349 4 HG2 PRO 1 HG2 PRO 1 9.258 -5.068 -2.263 5 HG3 PRO 1 HG3 PRO 1 10.985 -4.555 -2.256 6 HD2 PRO 1 HD2 PRO 1 9.713 -5.167 0.063 7 HD3 PRO 1 HD3 PRO 1 10.831 -3.777 -0.020 8 H PHE 2 H PHE 2 6.815 -4.464 -0.787 9 HA PHE 2 HA PHE 2 4.836 -3.953 -2.798 10 HB2 PHE 2 HB2 PHE 2 4.941 -5.621 -0.257 11 HB3 PHE 2 HB3 PHE 2 3.495 -5.503 -1.242 12 HD1 PHE 2 HD1 PHE 2 3.423 -6.371 -3.563 13 HD2 PHE 2 HD2 PHE 2 6.854 -6.995 -1.020 14 HE1 PHE 2 HE1 PHE 2 4.224 -8.161 -5.077 15 HE2 PHE 2 HE2 PHE 2 7.652 -8.780 -2.547 16 HZ PHE 2 HZ PHE 2 6.339 -9.364 -4.573 17 H CYS 3 H CYS 3 2.652 -3.292 -2.327 18 HA CYS 3 HA CYS 3 2.396 -1.246 -0.172 19 HB2 CYS 3 HB2 CYS 3 1.072 -1.366 -2.915 20 HB3 CYS 3 HB3 CYS 3 0.873 -0.090 -1.724 21 H ASN 4 H ASN 4 -0.113 -0.938 0.276 22 HA ASN 4 HA ASN 4 -1.468 -3.574 0.428 23 HB2 ASN 4 HB2 ASN 4 -1.549 -2.065 2.412 24 HB3 ASN 4 HB3 ASN 4 -2.310 -0.809 1.415 25 HD21 ASN 4 HD21 ASN 4 -4.218 -0.837 2.846 26 HD22 ASN 4 HD22 ASN 4 -5.332 -2.187 2.716 27 H SER 5 H SER 5 -3.748 -3.524 -0.495 28 HA SER 5 HA SER 5 -3.818 -2.815 -3.250 29 HB2 SER 5 HB2 SER 5 -6.298 -3.333 -2.917 30 HB3 SER 5 HB3 SER 5 -5.171 -4.616 -2.435 31 HG SER 5 HG SER 5 -6.766 -4.225 -0.836 32 H PHE 6 H PHE 6 -4.723 -1.043 -0.375 33 HA PHE 6 HA PHE 6 -6.207 1.019 -1.837 34 HB2 PHE 6 HB2 PHE 6 -5.726 0.293 0.977 35 HB3 PHE 6 HB3 PHE 6 -5.599 2.015 0.715 36 HD1 PHE 6 HD1 PHE 6 -7.879 -0.752 -0.513 37 HD2 PHE 6 HD2 PHE 6 -7.540 3.207 1.170 38 HE1 PHE 6 HE1 PHE 6 -10.354 -0.549 -0.469 39 HE2 PHE 6 HE2 PHE 6 -10.008 3.393 1.222 40 HZ PHE 6 HZ PHE 6 -11.419 1.521 0.401 41 H GLY 7 H GLY 7 -2.758 0.509 -1.176 42 HA2 GLY 7 HA2 GLY 7 -1.631 2.442 -2.526 43 HA3 GLY 7 HA3 GLY 7 -2.210 3.337 -1.110 44 H CYS 8 H CYS 8 0.385 3.476 -1.378 45 HA CYS 8 HA CYS 8 1.682 1.300 0.165 46 HB2 CYS 8 HB2 CYS 8 2.452 2.869 -2.091 47 HB3 CYS 8 HB3 CYS 8 3.463 3.370 -0.752 48 H TYR 9 H TYR 9 0.876 4.768 0.419 49 HA TYR 9 HA TYR 9 2.281 4.884 3.040 50 HB2 TYR 9 HB2 TYR 9 1.600 6.971 0.948 51 HB3 TYR 9 HB3 TYR 9 1.857 7.437 2.615 52 HD1 TYR 9 HD1 TYR 9 3.535 6.024 -0.380 53 HD2 TYR 9 HD2 TYR 9 4.006 7.309 3.705 54 HE1 TYR 9 HE1 TYR 9 6.002 5.989 -0.654 55 HE2 TYR 9 HE2 TYR 9 6.463 7.291 3.440 56 HH TYR 9 HH TYR 9 8.238 6.827 2.010 57 H ASN 10 H ASN 10 -0.448 3.952 2.063 58 HA ASN 10 HA ASN 10 -2.609 3.732 2.809 59 HB2 ASN 10 HB2 ASN 10 -2.264 6.042 4.748 60 HB3 ASN 10 HB3 ASN 10 -3.600 4.923 4.632 61 HD21 ASN 10 HD21 ASN 10 -0.208 5.205 5.537 62 HD22 ASN 10 HD22 ASN 10 -0.193 3.850 6.690 Start of MODEL 2 1 HA PRO 1 HA PRO 1 6.580 -6.258 1.669 2 HB2 PRO 1 HB2 PRO 1 8.167 -4.103 1.047 3 HB3 PRO 1 HB3 PRO 1 8.514 -5.186 2.431 4 HG2 PRO 1 HG2 PRO 1 9.690 -5.317 -0.383 5 HG3 PRO 1 HG3 PRO 1 10.576 -5.336 1.180 6 HD2 PRO 1 HD2 PRO 1 9.981 -7.644 -0.137 7 HD3 PRO 1 HD3 PRO 1 9.865 -7.556 1.651 8 H PHE 2 H PHE 2 5.069 -4.790 0.657 9 HA PHE 2 HA PHE 2 5.406 -3.844 -1.982 10 HB2 PHE 2 HB2 PHE 2 4.589 -6.326 -2.213 11 HB3 PHE 2 HB3 PHE 2 3.070 -5.749 -1.535 12 HD1 PHE 2 HD1 PHE 2 5.458 -5.468 -4.396 13 HD2 PHE 2 HD2 PHE 2 1.492 -4.564 -2.954 14 HE1 PHE 2 HE1 PHE 2 4.751 -4.858 -6.701 15 HE2 PHE 2 HE2 PHE 2 0.808 -3.896 -5.233 16 HZ PHE 2 HZ PHE 2 2.430 -4.051 -7.116 17 H CYS 3 H CYS 3 3.061 -2.759 -2.475 18 HA CYS 3 HA CYS 3 2.332 -1.086 -0.215 19 HB2 CYS 3 HB2 CYS 3 0.980 -1.433 -2.928 20 HB3 CYS 3 HB3 CYS 3 0.779 -0.087 -1.829 21 H ASN 4 H ASN 4 -0.098 -0.876 0.316 22 HA ASN 4 HA ASN 4 -1.436 -3.530 0.471 23 HB2 ASN 4 HB2 ASN 4 -1.403 -1.856 2.437 24 HB3 ASN 4 HB3 ASN 4 -2.513 -0.862 1.478 25 HD21 ASN 4 HD21 ASN 4 -2.915 -2.387 4.162 26 HD22 ASN 4 HD22 ASN 4 -4.305 -3.390 3.781 27 H SER 5 H SER 5 -3.769 -3.420 -0.443 28 HA SER 5 HA SER 5 -3.691 -2.812 -3.242 29 HB2 SER 5 HB2 SER 5 -6.110 -3.420 -3.109 30 HB3 SER 5 HB3 SER 5 -5.068 -4.597 -2.281 31 HG SER 5 HG SER 5 -6.839 -4.042 -0.961 32 H PHE 6 H PHE 6 -4.958 -1.118 -0.437 33 HA PHE 6 HA PHE 6 -6.214 0.988 -1.946 34 HB2 PHE 6 HB2 PHE 6 -6.486 0.050 0.612 35 HB3 PHE 6 HB3 PHE 6 -5.541 1.502 0.908 36 HD1 PHE 6 HD1 PHE 6 -6.498 3.761 0.249 37 HD2 PHE 6 HD2 PHE 6 -8.760 0.113 -0.189 38 HE1 PHE 6 HE1 PHE 6 -8.577 5.078 -0.032 39 HE2 PHE 6 HE2 PHE 6 -10.841 1.434 -0.444 40 HZ PHE 6 HZ PHE 6 -10.756 3.920 -0.366 41 H GLY 7 H GLY 7 -2.811 0.522 -1.296 42 HA2 GLY 7 HA2 GLY 7 -1.733 2.678 -2.388 43 HA3 GLY 7 HA3 GLY 7 -2.286 3.324 -0.847 44 H CYS 8 H CYS 8 0.391 3.361 -1.527 45 HA CYS 8 HA CYS 8 1.676 1.097 -0.189 46 HB2 CYS 8 HB2 CYS 8 2.426 2.945 -2.200 47 HB3 CYS 8 HB3 CYS 8 3.442 3.316 -0.804 48 H TYR 9 H TYR 9 0.743 4.378 0.672 49 HA TYR 9 HA TYR 9 2.141 4.097 3.291 50 HB2 TYR 9 HB2 TYR 9 1.037 6.533 1.844 51 HB3 TYR 9 HB3 TYR 9 1.626 6.539 3.505 52 HD1 TYR 9 HD1 TYR 9 3.985 6.257 4.078 53 HD2 TYR 9 HD2 TYR 9 2.695 6.347 -0.030 54 HE1 TYR 9 HE1 TYR 9 6.338 6.495 3.360 55 HE2 TYR 9 HE2 TYR 9 5.058 6.579 -0.765 56 HH TYR 9 HH TYR 9 7.799 6.583 1.523 57 H ASN 10 H ASN 10 -0.173 2.557 2.569 58 HA ASN 10 HA ASN 10 -2.302 1.991 3.098 59 HB2 ASN 10 HB2 ASN 10 -1.701 2.561 5.487 60 HB3 ASN 10 HB3 ASN 10 -2.345 4.177 5.186 61 HD21 ASN 10 HD21 ASN 10 -4.153 4.235 6.479 62 HD22 ASN 10 HD22 ASN 10 -5.438 3.029 6.336 Start of MODEL 3 1 HA PRO 1 HA PRO 1 8.793 -5.276 0.013 2 HB2 PRO 1 HB2 PRO 1 8.274 -7.861 -0.799 3 HB3 PRO 1 HB3 PRO 1 9.502 -7.429 0.428 4 HG2 PRO 1 HG2 PRO 1 6.646 -8.369 0.894 5 HG3 PRO 1 HG3 PRO 1 8.156 -8.960 1.672 6 HD2 PRO 1 HD2 PRO 1 6.566 -7.136 2.907 7 HD3 PRO 1 HD3 PRO 1 8.340 -7.015 3.000 8 H PHE 2 H PHE 2 5.501 -4.874 0.483 9 HA PHE 2 HA PHE 2 5.063 -4.351 -2.285 10 HB2 PHE 2 HB2 PHE 2 3.844 -6.736 -0.961 11 HB3 PHE 2 HB3 PHE 2 2.665 -5.646 -1.626 12 HD1 PHE 2 HD1 PHE 2 2.679 -5.031 -4.068 13 HD2 PHE 2 HD2 PHE 2 5.218 -8.126 -2.467 14 HE1 PHE 2 HE1 PHE 2 2.969 -5.976 -6.344 15 HE2 PHE 2 HE2 PHE 2 5.477 -9.079 -4.743 16 HZ PHE 2 HZ PHE 2 4.353 -8.007 -6.675 17 H CYS 3 H CYS 3 3.052 -3.082 -2.465 18 HA CYS 3 HA CYS 3 2.483 -1.359 -0.146 19 HB2 CYS 3 HB2 CYS 3 1.207 -1.510 -2.907 20 HB3 CYS 3 HB3 CYS 3 0.957 -0.238 -1.724 21 H ASN 4 H ASN 4 -0.076 -1.002 0.097 22 HA ASN 4 HA ASN 4 -1.435 -3.631 0.358 23 HB2 ASN 4 HB2 ASN 4 -1.371 -2.119 2.342 24 HB3 ASN 4 HB3 ASN 4 -2.164 -0.858 1.378 25 HD21 ASN 4 HD21 ASN 4 -3.974 -0.844 2.914 26 HD22 ASN 4 HD22 ASN 4 -5.085 -2.207 2.928 27 H SER 5 H SER 5 -3.808 -3.465 -0.444 28 HA SER 5 HA SER 5 -3.836 -2.811 -3.212 29 HB2 SER 5 HB2 SER 5 -6.337 -3.272 -2.916 30 HB3 SER 5 HB3 SER 5 -5.230 -4.559 -2.402 31 HG SER 5 HG SER 5 -6.811 -4.175 -0.827 32 H PHE 6 H PHE 6 -4.902 -1.031 -0.389 33 HA PHE 6 HA PHE 6 -6.272 1.036 -1.881 34 HB2 PHE 6 HB2 PHE 6 -6.542 0.191 0.608 35 HB3 PHE 6 HB3 PHE 6 -5.311 1.389 0.959 36 HD1 PHE 6 HD1 PHE 6 -5.825 3.866 0.453 37 HD2 PHE 6 HD2 PHE 6 -8.801 0.762 0.156 38 HE1 PHE 6 HE1 PHE 6 -7.616 5.575 0.509 39 HE2 PHE 6 HE2 PHE 6 -10.589 2.470 0.224 40 HZ PHE 6 HZ PHE 6 -10.001 4.879 0.382 41 H GLY 7 H GLY 7 -2.834 0.541 -1.100 42 HA2 GLY 7 HA2 GLY 7 -1.718 2.524 -2.463 43 HA3 GLY 7 HA3 GLY 7 -2.237 3.352 -0.980 44 H CYS 8 H CYS 8 0.267 3.526 -1.284 45 HA CYS 8 HA CYS 8 1.649 1.382 0.273 46 HB2 CYS 8 HB2 CYS 8 2.292 2.685 -2.155 47 HB3 CYS 8 HB3 CYS 8 3.360 3.396 -0.956 48 H TYR 9 H TYR 9 0.627 4.760 0.427 49 HA TYR 9 HA TYR 9 1.619 4.996 3.125 50 HB2 TYR 9 HB2 TYR 9 2.773 7.127 2.737 51 HB3 TYR 9 HB3 TYR 9 3.582 5.838 1.876 52 HD1 TYR 9 HD1 TYR 9 3.477 5.736 -0.637 53 HD2 TYR 9 HD2 TYR 9 1.641 8.934 1.588 54 HE1 TYR 9 HE1 TYR 9 3.221 7.030 -2.730 55 HE2 TYR 9 HE2 TYR 9 1.387 10.252 -0.496 56 HH TYR 9 HH TYR 9 2.457 8.950 -3.675 57 H ASN 10 H ASN 10 0.674 6.863 4.118 58 HA ASN 10 HA ASN 10 -1.215 7.830 4.868 59 HB2 ASN 10 HB2 ASN 10 0.080 9.623 3.714 60 HB3 ASN 10 HB3 ASN 10 -0.956 9.400 2.291 61 HD21 ASN 10 HD21 ASN 10 -2.775 10.750 2.253 62 HD22 ASN 10 HD22 ASN 10 -3.430 11.542 3.678 Start of MODEL 4 1 HA PRO 1 HA PRO 1 7.812 -5.492 0.209 2 HB2 PRO 1 HB2 PRO 1 6.609 -3.536 1.699 3 HB3 PRO 1 HB3 PRO 1 8.013 -4.472 2.290 4 HG2 PRO 1 HG2 PRO 1 8.016 -1.714 0.998 5 HG3 PRO 1 HG3 PRO 1 8.855 -2.229 2.495 6 HD2 PRO 1 HD2 PRO 1 10.103 -2.113 0.050 7 HD3 PRO 1 HD3 PRO 1 10.524 -3.359 1.258 8 H PHE 2 H PHE 2 5.752 -5.641 -0.752 9 HA PHE 2 HA PHE 2 4.997 -3.765 -2.790 10 HB2 PHE 2 HB2 PHE 2 3.571 -6.103 -1.464 11 HB3 PHE 2 HB3 PHE 2 2.860 -5.140 -2.748 12 HD1 PHE 2 HD1 PHE 2 4.236 -4.886 -4.973 13 HD2 PHE 2 HD2 PHE 2 4.851 -8.031 -2.079 14 HE1 PHE 2 HE1 PHE 2 5.343 -6.271 -6.705 15 HE2 PHE 2 HE2 PHE 2 5.955 -9.408 -3.818 16 HZ PHE 2 HZ PHE 2 6.202 -8.532 -6.132 17 H CYS 3 H CYS 3 2.901 -2.660 -2.741 18 HA CYS 3 HA CYS 3 2.375 -1.175 -0.279 19 HB2 CYS 3 HB2 CYS 3 0.908 -1.217 -2.953 20 HB3 CYS 3 HB3 CYS 3 0.762 -0.006 -1.705 21 H ASN 4 H ASN 4 -0.069 -0.939 0.283 22 HA ASN 4 HA ASN 4 -1.391 -3.581 0.455 23 HB2 ASN 4 HB2 ASN 4 -1.287 -2.092 2.449 24 HB3 ASN 4 HB3 ASN 4 -2.155 -0.839 1.546 25 HD21 ASN 4 HD21 ASN 4 -3.826 -0.925 3.244 26 HD22 ASN 4 HD22 ASN 4 -4.953 -2.275 3.246 27 H SER 5 H SER 5 -3.806 -3.450 -0.189 28 HA SER 5 HA SER 5 -3.903 -3.073 -2.996 29 HB2 SER 5 HB2 SER 5 -6.316 -3.703 -2.653 30 HB3 SER 5 HB3 SER 5 -5.157 -4.798 -1.877 31 HG SER 5 HG SER 5 -6.819 -4.272 -0.443 32 H PHE 6 H PHE 6 -4.548 -0.796 -0.482 33 HA PHE 6 HA PHE 6 -6.021 1.008 -2.334 34 HB2 PHE 6 HB2 PHE 6 -6.904 0.322 -0.010 35 HB3 PHE 6 HB3 PHE 6 -5.642 1.353 0.652 36 HD1 PHE 6 HD1 PHE 6 -8.660 1.276 -1.553 37 HD2 PHE 6 HD2 PHE 6 -5.972 3.758 0.733 38 HE1 PHE 6 HE1 PHE 6 -10.193 3.205 -1.845 39 HE2 PHE 6 HE2 PHE 6 -7.513 5.682 0.449 40 HZ PHE 6 HZ PHE 6 -9.617 5.411 -0.851 41 H GLY 7 H GLY 7 -2.764 0.543 -1.125 42 HA2 GLY 7 HA2 GLY 7 -1.550 2.532 -2.425 43 HA3 GLY 7 HA3 GLY 7 -2.146 3.348 -0.968 44 H CYS 8 H CYS 8 0.522 3.363 -1.347 45 HA CYS 8 HA CYS 8 1.761 1.241 0.276 46 HB2 CYS 8 HB2 CYS 8 2.528 3.094 -1.864 47 HB3 CYS 8 HB3 CYS 8 3.562 3.288 -0.483 48 H TYR 9 H TYR 9 0.240 4.213 0.825 49 HA TYR 9 HA TYR 9 1.921 4.930 3.172 50 HB2 TYR 9 HB2 TYR 9 0.194 6.422 1.318 51 HB3 TYR 9 HB3 TYR 9 -0.333 6.634 2.967 52 HD1 TYR 9 HD1 TYR 9 3.058 6.401 1.293 53 HD2 TYR 9 HD2 TYR 9 0.426 8.629 3.882 54 HE1 TYR 9 HE1 TYR 9 4.826 8.091 1.616 55 HE2 TYR 9 HE2 TYR 9 2.190 10.342 4.197 56 HH TYR 9 HH TYR 9 5.406 10.115 2.646 57 H ASN 10 H ASN 10 0.984 5.086 5.161 58 HA ASN 10 HA ASN 10 -0.078 4.300 6.969 59 HB2 ASN 10 HB2 ASN 10 -2.529 4.956 5.295 60 HB3 ASN 10 HB3 ASN 10 -2.499 4.795 7.050 61 HD21 ASN 10 HD21 ASN 10 -0.721 6.279 8.157 62 HD22 ASN 10 HD22 ASN 10 -0.670 7.915 7.508 Start of MODEL 5 1 HA PRO 1 HA PRO 1 7.512 -4.059 1.551 2 HB2 PRO 1 HB2 PRO 1 9.108 -2.412 0.058 3 HB3 PRO 1 HB3 PRO 1 9.738 -3.375 1.417 4 HG2 PRO 1 HG2 PRO 1 9.798 -4.102 -1.540 5 HG3 PRO 1 HG3 PRO 1 11.169 -4.096 -0.379 6 HD2 PRO 1 HD2 PRO 1 9.802 -6.389 -0.933 7 HD3 PRO 1 HD3 PRO 1 10.368 -6.033 0.721 8 H PHE 2 H PHE 2 5.749 -5.487 -0.131 9 HA PHE 2 HA PHE 2 5.084 -3.905 -2.438 10 HB2 PHE 2 HB2 PHE 2 4.025 -6.327 -1.025 11 HB3 PHE 2 HB3 PHE 2 2.843 -5.351 -1.866 12 HD1 PHE 2 HD1 PHE 2 6.190 -7.003 -2.443 13 HD2 PHE 2 HD2 PHE 2 2.484 -5.620 -4.168 14 HE1 PHE 2 HE1 PHE 2 6.832 -7.988 -4.627 15 HE2 PHE 2 HE2 PHE 2 3.131 -6.610 -6.342 16 HZ PHE 2 HZ PHE 2 5.308 -7.786 -6.578 17 H CYS 3 H CYS 3 3.019 -2.746 -2.609 18 HA CYS 3 HA CYS 3 2.356 -1.088 -0.298 19 HB2 CYS 3 HB2 CYS 3 0.955 -1.371 -2.991 20 HB3 CYS 3 HB3 CYS 3 0.718 -0.089 -1.828 21 H ASN 4 H ASN 4 -0.102 -0.896 0.225 22 HA ASN 4 HA ASN 4 -1.378 -3.559 0.486 23 HB2 ASN 4 HB2 ASN 4 -1.266 -1.773 2.381 24 HB3 ASN 4 HB3 ASN 4 -2.464 -0.884 1.441 25 HD21 ASN 4 HD21 ASN 4 -2.413 -2.594 4.174 26 HD22 ASN 4 HD22 ASN 4 -3.883 -3.531 3.965 27 H SER 5 H SER 5 -3.866 -3.329 -0.222 28 HA SER 5 HA SER 5 -3.834 -2.980 -3.064 29 HB2 SER 5 HB2 SER 5 -6.281 -3.509 -2.808 30 HB3 SER 5 HB3 SER 5 -5.209 -4.663 -1.995 31 HG SER 5 HG SER 5 -6.789 -4.125 -0.537 32 H PHE 6 H PHE 6 -4.810 -0.941 -0.398 33 HA PHE 6 HA PHE 6 -6.134 1.009 -2.140 34 HB2 PHE 6 HB2 PHE 6 -6.426 0.285 0.530 35 HB3 PHE 6 HB3 PHE 6 -5.592 1.820 0.651 36 HD1 PHE 6 HD1 PHE 6 -6.637 3.890 -0.482 37 HD2 PHE 6 HD2 PHE 6 -8.716 0.130 -0.101 38 HE1 PHE 6 HE1 PHE 6 -8.795 5.039 -0.881 39 HE2 PHE 6 HE2 PHE 6 -10.874 1.286 -0.486 40 HZ PHE 6 HZ PHE 6 -10.919 3.742 -0.874 41 H GLY 7 H GLY 7 -2.816 0.532 -1.121 42 HA2 GLY 7 HA2 GLY 7 -1.610 2.485 -2.477 43 HA3 GLY 7 HA3 GLY 7 -2.191 3.340 -1.031 44 H CYS 8 H CYS 8 0.419 3.411 -1.334 45 HA CYS 8 HA CYS 8 1.706 1.163 0.067 46 HB2 CYS 8 HB2 CYS 8 2.420 3.087 -1.976 47 HB3 CYS 8 HB3 CYS 8 3.481 3.287 -0.610 48 H TYR 9 H TYR 9 0.359 4.249 0.885 49 HA TYR 9 HA TYR 9 1.403 4.140 3.558 50 HB2 TYR 9 HB2 TYR 9 2.339 6.480 3.452 51 HB3 TYR 9 HB3 TYR 9 3.286 5.288 2.601 52 HD1 TYR 9 HD1 TYR 9 0.784 8.051 2.071 53 HD2 TYR 9 HD2 TYR 9 3.782 5.508 0.296 54 HE1 TYR 9 HE1 TYR 9 0.748 9.448 0.046 55 HE2 TYR 9 HE2 TYR 9 3.755 6.910 -1.755 56 HH TYR 9 HH TYR 9 1.642 9.788 -2.073 57 H ASN 10 H ASN 10 0.545 6.100 4.742 58 HA ASN 10 HA ASN 10 -1.211 6.988 5.729 59 HB2 ASN 10 HB2 ASN 10 -0.847 8.753 4.027 60 HB3 ASN 10 HB3 ASN 10 -1.981 7.929 2.947 61 HD21 ASN 10 HD21 ASN 10 -2.570 8.278 6.497 62 HD22 ASN 10 HD22 ASN 10 -3.872 9.429 6.256 Start of MODEL 6 1 HA PRO 1 HA PRO 1 8.211 -5.274 0.391 2 HB2 PRO 1 HB2 PRO 1 6.226 -4.731 2.192 3 HB3 PRO 1 HB3 PRO 1 7.874 -5.197 2.712 4 HG2 PRO 1 HG2 PRO 1 6.704 -2.397 2.478 5 HG3 PRO 1 HG3 PRO 1 7.615 -3.102 3.852 6 HD2 PRO 1 HD2 PRO 1 8.791 -1.530 1.914 7 HD3 PRO 1 HD3 PRO 1 9.670 -2.857 2.731 8 H PHE 2 H PHE 2 5.879 -5.686 -0.263 9 HA PHE 2 HA PHE 2 5.045 -3.927 -2.344 10 HB2 PHE 2 HB2 PHE 2 3.610 -6.214 -0.927 11 HB3 PHE 2 HB3 PHE 2 3.085 -5.472 -2.429 12 HD1 PHE 2 HD1 PHE 2 4.613 -5.629 -4.504 13 HD2 PHE 2 HD2 PHE 2 5.225 -8.003 -0.947 14 HE1 PHE 2 HE1 PHE 2 5.996 -7.228 -5.796 15 HE2 PHE 2 HE2 PHE 2 6.613 -9.585 -2.249 16 HZ PHE 2 HZ PHE 2 7.002 -9.203 -4.674 17 H CYS 3 H CYS 3 2.962 -2.845 -2.488 18 HA CYS 3 HA CYS 3 2.295 -1.177 -0.196 19 HB2 CYS 3 HB2 CYS 3 0.881 -1.535 -2.870 20 HB3 CYS 3 HB3 CYS 3 0.675 -0.200 -1.770 21 H ASN 4 H ASN 4 -0.216 -0.929 0.224 22 HA ASN 4 HA ASN 4 -1.603 -3.555 0.416 23 HB2 ASN 4 HB2 ASN 4 -2.285 -0.718 1.352 24 HB3 ASN 4 HB3 ASN 4 -3.383 -2.084 1.481 25 HD21 ASN 4 HD21 ASN 4 -0.372 -3.477 2.129 26 HD22 ASN 4 HD22 ASN 4 -0.422 -3.213 3.871 27 H SER 5 H SER 5 -3.765 -3.644 -0.646 28 HA SER 5 HA SER 5 -3.826 -2.820 -3.339 29 HB2 SER 5 HB2 SER 5 -6.148 -3.633 -3.263 30 HB3 SER 5 HB3 SER 5 -5.062 -4.738 -2.411 31 HG SER 5 HG SER 5 -7.137 -4.045 -1.338 32 H PHE 6 H PHE 6 -4.610 -1.099 -0.485 33 HA PHE 6 HA PHE 6 -6.152 1.048 -1.765 34 HB2 PHE 6 HB2 PHE 6 -5.514 0.091 1.009 35 HB3 PHE 6 HB3 PHE 6 -5.716 1.819 0.824 36 HD1 PHE 6 HD1 PHE 6 -7.446 -1.315 -0.394 37 HD2 PHE 6 HD2 PHE 6 -7.859 2.636 1.291 38 HE1 PHE 6 HE1 PHE 6 -9.901 -1.593 -0.350 39 HE2 PHE 6 HE2 PHE 6 -10.315 2.343 1.353 40 HZ PHE 6 HZ PHE 6 -11.351 0.249 0.496 41 H GLY 7 H GLY 7 -2.705 0.443 -1.333 42 HA2 GLY 7 HA2 GLY 7 -1.556 2.367 -2.499 43 HA3 GLY 7 HA3 GLY 7 -2.155 3.272 -1.102 44 H CYS 8 H CYS 8 0.365 3.528 -1.256 45 HA CYS 8 HA CYS 8 1.830 1.474 0.319 46 HB2 CYS 8 HB2 CYS 8 2.262 2.975 -2.131 47 HB3 CYS 8 HB3 CYS 8 3.492 3.365 -0.973 48 H TYR 9 H TYR 9 0.364 4.350 0.764 49 HA TYR 9 HA TYR 9 2.126 5.153 3.041 50 HB2 TYR 9 HB2 TYR 9 0.948 6.918 0.877 51 HB3 TYR 9 HB3 TYR 9 1.017 7.532 2.510 52 HD1 TYR 9 HD1 TYR 9 3.110 7.866 3.728 53 HD2 TYR 9 HD2 TYR 9 2.999 6.872 -0.462 54 HE1 TYR 9 HE1 TYR 9 5.394 8.752 3.483 55 HE2 TYR 9 HE2 TYR 9 5.305 7.759 -0.730 56 HH TYR 9 HH TYR 9 7.086 9.315 1.955 57 H ASN 10 H ASN 10 1.147 5.827 4.830 58 HA ASN 10 HA ASN 10 -0.295 5.763 6.534 59 HB2 ASN 10 HB2 ASN 10 -0.642 8.006 5.661 60 HB3 ASN 10 HB3 ASN 10 -1.928 7.437 4.597 61 HD21 ASN 10 HD21 ASN 10 -3.751 6.324 5.863 62 HD22 ASN 10 HD22 ASN 10 -4.363 7.206 7.257 Start of MODEL 7 1 HA PRO 1 HA PRO 1 7.865 -3.432 2.546 2 HB2 PRO 1 HB2 PRO 1 9.831 -3.336 0.612 3 HB3 PRO 1 HB3 PRO 1 10.172 -3.286 2.365 4 HG2 PRO 1 HG2 PRO 1 10.275 -5.697 0.507 5 HG3 PRO 1 HG3 PRO 1 11.479 -5.198 1.734 6 HD2 PRO 1 HD2 PRO 1 9.598 -7.119 2.259 7 HD3 PRO 1 HD3 PRO 1 10.113 -5.957 3.513 8 H PHE 2 H PHE 2 5.732 -3.517 1.590 9 HA PHE 2 HA PHE 2 5.685 -3.597 -1.267 10 HB2 PHE 2 HB2 PHE 2 5.420 -6.083 -0.285 11 HB3 PHE 2 HB3 PHE 2 3.793 -5.530 0.086 12 HD1 PHE 2 HD1 PHE 2 6.310 -5.900 -2.670 13 HD2 PHE 2 HD2 PHE 2 2.131 -5.570 -1.655 14 HE1 PHE 2 HE1 PHE 2 5.687 -6.473 -5.003 15 HE2 PHE 2 HE2 PHE 2 1.516 -6.080 -3.990 16 HZ PHE 2 HZ PHE 2 3.291 -6.554 -5.673 17 H CYS 3 H CYS 3 3.396 -2.989 -1.977 18 HA CYS 3 HA CYS 3 2.246 -1.018 -0.127 19 HB2 CYS 3 HB2 CYS 3 1.292 -1.845 -2.894 20 HB3 CYS 3 HB3 CYS 3 0.848 -0.400 -2.003 21 H ASN 4 H ASN 4 -0.223 -0.958 -0.030 22 HA ASN 4 HA ASN 4 -1.485 -3.655 0.117 23 HB2 ASN 4 HB2 ASN 4 -1.847 -1.118 1.706 24 HB3 ASN 4 HB3 ASN 4 -3.314 -1.945 1.214 25 HD21 ASN 4 HD21 ASN 4 -0.270 -2.387 3.016 26 HD22 ASN 4 HD22 ASN 4 -0.878 -3.745 3.957 27 H SER 5 H SER 5 -3.792 -3.558 -0.727 28 HA SER 5 HA SER 5 -3.879 -2.637 -3.404 29 HB2 SER 5 HB2 SER 5 -6.336 -3.262 -3.132 30 HB3 SER 5 HB3 SER 5 -5.164 -4.535 -2.746 31 HG SER 5 HG SER 5 -6.908 -4.166 -1.162 32 H PHE 6 H PHE 6 -4.847 -1.118 -0.401 33 HA PHE 6 HA PHE 6 -6.276 1.092 -1.677 34 HB2 PHE 6 HB2 PHE 6 -5.651 0.197 1.113 35 HB3 PHE 6 HB3 PHE 6 -5.826 1.916 0.885 36 HD1 PHE 6 HD1 PHE 6 -7.948 2.942 0.158 37 HD2 PHE 6 HD2 PHE 6 -7.604 -1.301 0.865 38 HE1 PHE 6 HE1 PHE 6 -10.418 2.761 0.281 39 HE2 PHE 6 HE2 PHE 6 -10.074 -1.477 0.989 40 HZ PHE 6 HZ PHE 6 -11.486 0.552 0.698 41 H GLY 7 H GLY 7 -2.823 0.454 -1.187 42 HA2 GLY 7 HA2 GLY 7 -1.725 2.376 -2.476 43 HA3 GLY 7 HA3 GLY 7 -2.215 3.273 -1.033 44 H CYS 8 H CYS 8 0.267 3.498 -1.311 45 HA CYS 8 HA CYS 8 1.743 1.298 0.075 46 HB2 CYS 8 HB2 CYS 8 2.187 2.690 -2.346 47 HB3 CYS 8 HB3 CYS 8 3.366 3.330 -1.234 48 H TYR 9 H TYR 9 0.572 4.391 0.547 49 HA TYR 9 HA TYR 9 2.351 4.875 2.889 50 HB2 TYR 9 HB2 TYR 9 1.568 6.756 0.675 51 HB3 TYR 9 HB3 TYR 9 1.498 7.388 2.298 52 HD1 TYR 9 HD1 TYR 9 3.798 6.116 -0.317 53 HD2 TYR 9 HD2 TYR 9 3.463 7.800 3.637 54 HE1 TYR 9 HE1 TYR 9 6.222 6.651 -0.337 55 HE2 TYR 9 HE2 TYR 9 5.863 8.340 3.623 56 HH TYR 9 HH TYR 9 7.848 8.283 2.402 57 H ASN 10 H ASN 10 1.279 5.460 4.676 58 HA ASN 10 HA ASN 10 -0.259 6.016 6.205 59 HB2 ASN 10 HB2 ASN 10 -2.548 5.695 4.244 60 HB3 ASN 10 HB3 ASN 10 -2.600 6.303 5.885 61 HD21 ASN 10 HD21 ASN 10 -1.432 6.983 2.653 62 HD22 ASN 10 HD22 ASN 10 -1.418 8.757 2.801 Start of MODEL 8 1 HA PRO 1 HA PRO 1 8.808 -1.248 -0.765 2 HB2 PRO 1 HB2 PRO 1 9.464 -3.538 -2.178 3 HB3 PRO 1 HB3 PRO 1 10.635 -2.531 -1.274 4 HG2 PRO 1 HG2 PRO 1 9.251 -5.078 -0.353 5 HG3 PRO 1 HG3 PRO 1 10.984 -4.633 -0.199 6 HD2 PRO 1 HD2 PRO 1 9.262 -4.311 1.884 7 HD3 PRO 1 HD3 PRO 1 10.527 -3.097 1.543 8 H PHE 2 H PHE 2 6.943 -4.278 -0.063 9 HA PHE 2 HA PHE 2 5.168 -4.013 -2.293 10 HB2 PHE 2 HB2 PHE 2 4.910 -5.338 0.438 11 HB3 PHE 2 HB3 PHE 2 3.692 -5.458 -0.823 12 HD1 PHE 2 HD1 PHE 2 4.298 -6.512 -3.070 13 HD2 PHE 2 HD2 PHE 2 6.822 -6.808 0.416 14 HE1 PHE 2 HE1 PHE 2 5.490 -8.430 -4.091 15 HE2 PHE 2 HE2 PHE 2 8.017 -8.719 -0.617 16 HZ PHE 2 HZ PHE 2 7.350 -9.533 -2.867 17 H CYS 3 H CYS 3 2.826 -3.461 -1.991 18 HA CYS 3 HA CYS 3 2.358 -1.249 -0.065 19 HB2 CYS 3 HB2 CYS 3 1.350 -1.456 -2.927 20 HB3 CYS 3 HB3 CYS 3 1.029 -0.147 -1.803 21 H ASN 4 H ASN 4 -0.103 -0.934 0.163 22 HA ASN 4 HA ASN 4 -1.450 -3.571 0.331 23 HB2 ASN 4 HB2 ASN 4 -2.064 -0.804 1.467 24 HB3 ASN 4 HB3 ASN 4 -3.244 -2.110 1.455 25 HD21 ASN 4 HD21 ASN 4 -3.408 -2.840 3.615 26 HD22 ASN 4 HD22 ASN 4 -1.975 -3.178 4.569 27 H SER 5 H SER 5 -3.763 -3.567 -0.558 28 HA SER 5 HA SER 5 -3.867 -2.785 -3.265 29 HB2 SER 5 HB2 SER 5 -6.352 -3.419 -2.828 30 HB3 SER 5 HB3 SER 5 -5.108 -4.661 -2.609 31 HG SER 5 HG SER 5 -6.632 -4.527 -0.863 32 H PHE 6 H PHE 6 -4.466 -0.951 -0.411 33 HA PHE 6 HA PHE 6 -6.186 1.017 -1.779 34 HB2 PHE 6 HB2 PHE 6 -6.065 -0.002 0.857 35 HB3 PHE 6 HB3 PHE 6 -5.417 1.615 0.990 36 HD1 PHE 6 HD1 PHE 6 -6.828 3.592 0.381 37 HD2 PHE 6 HD2 PHE 6 -8.387 -0.426 0.268 38 HE1 PHE 6 HE1 PHE 6 -9.142 4.486 0.347 39 HE2 PHE 6 HE2 PHE 6 -10.698 0.471 0.231 40 HZ PHE 6 HZ PHE 6 -11.080 2.927 0.272 41 H GLY 7 H GLY 7 -2.753 0.563 -1.292 42 HA2 GLY 7 HA2 GLY 7 -1.695 2.594 -2.531 43 HA3 GLY 7 HA3 GLY 7 -2.215 3.383 -1.027 44 H CYS 8 H CYS 8 0.376 3.536 -1.351 45 HA CYS 8 HA CYS 8 1.650 1.276 0.121 46 HB2 CYS 8 HB2 CYS 8 2.500 2.782 -2.108 47 HB3 CYS 8 HB3 CYS 8 3.439 3.400 -0.754 48 H TYR 9 H TYR 9 0.702 4.679 0.480 49 HA TYR 9 HA TYR 9 1.274 4.688 3.284 50 HB2 TYR 9 HB2 TYR 9 2.937 6.265 1.304 51 HB3 TYR 9 HB3 TYR 9 2.395 7.104 2.738 52 HD1 TYR 9 HD1 TYR 9 2.964 6.229 5.048 53 HD2 TYR 9 HD2 TYR 9 4.847 4.807 1.443 54 HE1 TYR 9 HE1 TYR 9 4.887 5.409 6.383 55 HE2 TYR 9 HE2 TYR 9 6.767 3.980 2.756 56 HH TYR 9 HH TYR 9 7.681 3.732 4.894 57 H ASN 10 H ASN 10 0.339 6.703 4.150 58 HA ASN 10 HA ASN 10 -1.421 8.006 4.531 59 HB2 ASN 10 HB2 ASN 10 -1.319 8.808 1.607 60 HB3 ASN 10 HB3 ASN 10 -2.062 9.694 2.929 61 HD21 ASN 10 HD21 ASN 10 0.800 9.322 1.099 62 HD22 ASN 10 HD22 ASN 10 1.834 10.305 2.134 Start of MODEL 9 1 HA PRO 1 HA PRO 1 8.588 -2.611 -0.430 2 HB2 PRO 1 HB2 PRO 1 8.950 -3.494 -3.002 3 HB3 PRO 1 HB3 PRO 1 10.275 -3.396 -1.804 4 HG2 PRO 1 HG2 PRO 1 8.609 -5.842 -2.540 5 HG3 PRO 1 HG3 PRO 1 10.396 -5.715 -2.426 6 HD2 PRO 1 HD2 PRO 1 8.917 -6.687 -0.354 7 HD3 PRO 1 HD3 PRO 1 10.329 -5.632 -0.060 8 H PHE 2 H PHE 2 6.372 -5.339 -0.950 9 HA PHE 2 HA PHE 2 4.700 -4.118 -2.893 10 HB2 PHE 2 HB2 PHE 2 4.029 -6.224 -0.797 11 HB3 PHE 2 HB3 PHE 2 3.169 -5.927 -2.305 12 HD1 PHE 2 HD1 PHE 2 4.541 -6.211 -4.534 13 HD2 PHE 2 HD2 PHE 2 5.779 -7.840 -0.731 14 HE1 PHE 2 HE1 PHE 2 6.077 -7.772 -5.696 15 HE2 PHE 2 HE2 PHE 2 7.318 -9.391 -1.903 16 HZ PHE 2 HZ PHE 2 7.476 -9.355 -4.383 17 H CYS 3 H CYS 3 2.879 -2.896 -2.687 18 HA CYS 3 HA CYS 3 2.435 -1.401 -0.213 19 HB2 CYS 3 HB2 CYS 3 1.065 -1.312 -2.930 20 HB3 CYS 3 HB3 CYS 3 0.923 -0.102 -1.668 21 H ASN 4 H ASN 4 -0.059 -0.959 0.219 22 HA ASN 4 HA ASN 4 -1.497 -3.535 0.531 23 HB2 ASN 4 HB2 ASN 4 -2.228 -0.671 1.331 24 HB3 ASN 4 HB3 ASN 4 -3.247 -2.083 1.576 25 HD21 ASN 4 HD21 ASN 4 -0.943 -0.125 3.133 26 HD22 ASN 4 HD22 ASN 4 -0.553 -1.289 4.393 27 H SER 5 H SER 5 -3.780 -3.541 -0.374 28 HA SER 5 HA SER 5 -3.851 -2.989 -3.130 29 HB2 SER 5 HB2 SER 5 -6.349 -3.512 -2.717 30 HB3 SER 5 HB3 SER 5 -5.156 -4.758 -2.304 31 HG SER 5 HG SER 5 -6.723 -4.399 -0.642 32 H PHE 6 H PHE 6 -4.568 -0.912 -0.445 33 HA PHE 6 HA PHE 6 -6.120 0.984 -2.101 34 HB2 PHE 6 HB2 PHE 6 -6.813 0.226 0.218 35 HB3 PHE 6 HB3 PHE 6 -5.439 1.114 0.857 36 HD1 PHE 6 HD1 PHE 6 -8.664 1.416 -1.000 37 HD2 PHE 6 HD2 PHE 6 -5.567 3.542 1.128 38 HE1 PHE 6 HE1 PHE 6 -10.086 3.447 -0.948 39 HE2 PHE 6 HE2 PHE 6 -6.993 5.561 1.179 40 HZ PHE 6 HZ PHE 6 -9.258 5.522 0.146 41 H GLY 7 H GLY 7 -2.738 0.567 -1.116 42 HA2 GLY 7 HA2 GLY 7 -1.636 2.642 -2.412 43 HA3 GLY 7 HA3 GLY 7 -2.222 3.391 -0.917 44 H CYS 8 H CYS 8 0.379 3.578 -1.231 45 HA CYS 8 HA CYS 8 1.685 1.392 0.323 46 HB2 CYS 8 HB2 CYS 8 2.416 2.783 -2.057 47 HB3 CYS 8 HB3 CYS 8 3.479 3.376 -0.795 48 H TYR 9 H TYR 9 1.051 4.931 0.288 49 HA TYR 9 HA TYR 9 1.620 5.158 3.112 50 HB2 TYR 9 HB2 TYR 9 3.214 6.527 0.906 51 HB3 TYR 9 HB3 TYR 9 2.831 7.420 2.358 52 HD1 TYR 9 HD1 TYR 9 4.693 4.435 1.105 53 HD2 TYR 9 HD2 TYR 9 3.987 7.127 4.400 54 HE1 TYR 9 HE1 TYR 9 6.712 3.561 2.249 55 HE2 TYR 9 HE2 TYR 9 5.971 6.247 5.562 56 HH TYR 9 HH TYR 9 7.782 4.786 5.438 57 H ASN 10 H ASN 10 0.596 7.083 3.881 58 HA ASN 10 HA ASN 10 -1.229 8.361 4.150 59 HB2 ASN 10 HB2 ASN 10 0.543 9.855 3.164 60 HB3 ASN 10 HB3 ASN 10 -0.247 9.672 1.588 61 HD21 ASN 10 HD21 ASN 10 -2.686 10.072 1.734 62 HD22 ASN 10 HD22 ASN 10 -3.133 11.649 2.456 Start of MODEL 10 1 HA PRO 1 HA PRO 1 9.157 -2.749 0.290 2 HB2 PRO 1 HB2 PRO 1 7.124 -1.154 1.199 3 HB3 PRO 1 HB3 PRO 1 8.806 -0.962 1.770 4 HG2 PRO 1 HG2 PRO 1 7.401 0.584 -0.447 5 HG3 PRO 1 HG3 PRO 1 8.317 1.251 0.943 6 HD2 PRO 1 HD2 PRO 1 9.483 0.916 -1.503 7 HD3 PRO 1 HD3 PRO 1 10.391 0.599 -0.002 8 H PHE 2 H PHE 2 6.970 -3.790 0.306 9 HA PHE 2 HA PHE 2 5.519 -3.721 -2.180 10 HB2 PHE 2 HB2 PHE 2 4.015 -5.288 -1.031 11 HB3 PHE 2 HB3 PHE 2 5.684 -5.816 -0.950 12 HD1 PHE 2 HD1 PHE 2 2.825 -4.471 1.012 13 HD2 PHE 2 HD2 PHE 2 6.879 -5.947 1.193 14 HE1 PHE 2 HE1 PHE 2 2.657 -4.636 3.470 15 HE2 PHE 2 HE2 PHE 2 6.699 -6.108 3.660 16 HZ PHE 2 HZ PHE 2 4.591 -5.452 4.802 17 H CYS 3 H CYS 3 2.981 -3.450 -1.718 18 HA CYS 3 HA CYS 3 2.429 -1.069 -0.067 19 HB2 CYS 3 HB2 CYS 3 1.441 -1.536 -2.910 20 HB3 CYS 3 HB3 CYS 3 1.052 -0.164 -1.893 21 H ASN 4 H ASN 4 -0.197 -0.900 -0.078 22 HA ASN 4 HA ASN 4 -1.288 -3.664 0.084 23 HB2 ASN 4 HB2 ASN 4 -1.250 -2.073 2.199 24 HB3 ASN 4 HB3 ASN 4 -2.633 -1.310 1.417 25 HD21 ASN 4 HD21 ASN 4 -4.678 -2.868 1.016 26 HD22 ASN 4 HD22 ASN 4 -4.666 -4.289 2.013 27 H SER 5 H SER 5 -3.695 -3.632 -0.514 28 HA SER 5 HA SER 5 -4.040 -2.897 -3.175 29 HB2 SER 5 HB2 SER 5 -6.455 -3.513 -2.657 30 HB3 SER 5 HB3 SER 5 -5.237 -4.719 -2.208 31 HG SER 5 HG SER 5 -6.847 -4.255 -0.579 32 H PHE 6 H PHE 6 -4.386 -0.790 -0.457 33 HA PHE 6 HA PHE 6 -6.179 1.075 -1.926 34 HB2 PHE 6 HB2 PHE 6 -5.690 0.451 0.977 35 HB3 PHE 6 HB3 PHE 6 -6.113 2.094 0.550 36 HD1 PHE 6 HD1 PHE 6 -7.325 -1.433 -0.072 37 HD2 PHE 6 HD2 PHE 6 -8.345 2.728 0.420 38 HE1 PHE 6 HE1 PHE 6 -9.737 -2.014 -0.112 39 HE2 PHE 6 HE2 PHE 6 -10.748 2.141 0.389 40 HZ PHE 6 HZ PHE 6 -11.452 -0.229 0.118 41 H GLY 7 H GLY 7 -2.801 0.632 -1.407 42 HA2 GLY 7 HA2 GLY 7 -1.720 2.754 -2.489 43 HA3 GLY 7 HA3 GLY 7 -2.268 3.428 -0.941 44 H CYS 8 H CYS 8 0.350 3.557 -1.265 45 HA CYS 8 HA CYS 8 1.609 1.122 -0.115 46 HB2 CYS 8 HB2 CYS 8 2.337 2.756 -2.202 47 HB3 CYS 8 HB3 CYS 8 3.279 3.447 -0.890 48 H TYR 9 H TYR 9 0.846 4.458 0.741 49 HA TYR 9 HA TYR 9 1.816 4.189 3.437 50 HB2 TYR 9 HB2 TYR 9 3.612 5.231 1.441 51 HB3 TYR 9 HB3 TYR 9 3.013 6.620 2.309 52 HD1 TYR 9 HD1 TYR 9 4.785 3.361 2.647 53 HD2 TYR 9 HD2 TYR 9 3.789 7.097 4.568 54 HE1 TYR 9 HE1 TYR 9 6.450 2.890 4.421 55 HE2 TYR 9 HE2 TYR 9 5.428 6.626 6.350 56 HH TYR 9 HH TYR 9 7.025 5.117 7.164 57 H ASN 10 H ASN 10 1.467 6.440 4.476 58 HA ASN 10 HA ASN 10 -0.006 7.908 5.272 59 HB2 ASN 10 HB2 ASN 10 0.593 9.217 3.200 60 HB3 ASN 10 HB3 ASN 10 -0.797 8.477 2.393 61 HD21 ASN 10 HD21 ASN 10 -0.436 9.930 5.720 62 HD22 ASN 10 HD22 ASN 10 -1.740 11.076 5.427 Start of MODEL 11 1 HA PRO 1 HA PRO 1 8.818 -4.056 -1.526 2 HB2 PRO 1 HB2 PRO 1 7.423 -2.518 0.244 3 HB3 PRO 1 HB3 PRO 1 9.195 -2.743 0.381 4 HG2 PRO 1 HG2 PRO 1 7.696 -0.424 -0.903 5 HG3 PRO 1 HG3 PRO 1 9.037 -0.345 0.283 6 HD2 PRO 1 HD2 PRO 1 9.435 -0.123 -2.431 7 HD3 PRO 1 HD3 PRO 1 10.640 -0.892 -1.357 8 H PHE 2 H PHE 2 6.569 -4.765 -1.309 9 HA PHE 2 HA PHE 2 4.736 -3.861 -3.333 10 HB2 PHE 2 HB2 PHE 2 3.216 -5.476 -2.133 11 HB3 PHE 2 HB3 PHE 2 4.707 -6.176 -2.743 12 HD1 PHE 2 HD1 PHE 2 2.980 -5.010 0.367 13 HD2 PHE 2 HD2 PHE 2 6.348 -7.154 -1.276 14 HE1 PHE 2 HE1 PHE 2 3.530 -5.887 2.616 15 HE2 PHE 2 HE2 PHE 2 6.892 -8.020 0.977 16 HZ PHE 2 HZ PHE 2 5.475 -7.406 2.925 17 H CYS 3 H CYS 3 2.476 -3.288 -2.522 18 HA CYS 3 HA CYS 3 2.497 -1.450 -0.198 19 HB2 CYS 3 HB2 CYS 3 1.089 -1.031 -2.866 20 HB3 CYS 3 HB3 CYS 3 1.025 0.029 -1.468 21 H ASN 4 H ASN 4 -0.074 -1.031 0.240 22 HA ASN 4 HA ASN 4 -1.356 -3.709 0.308 23 HB2 ASN 4 HB2 ASN 4 -1.317 -2.495 2.444 24 HB3 ASN 4 HB3 ASN 4 -2.093 -1.099 1.684 25 HD21 ASN 4 HD21 ASN 4 -4.238 -1.082 2.473 26 HD22 ASN 4 HD22 ASN 4 -5.274 -2.501 2.340 27 H SER 5 H SER 5 -3.819 -3.565 -0.281 28 HA SER 5 HA SER 5 -3.952 -3.000 -3.009 29 HB2 SER 5 HB2 SER 5 -6.461 -3.394 -2.585 30 HB3 SER 5 HB3 SER 5 -5.337 -4.685 -2.130 31 HG SER 5 HG SER 5 -6.968 -4.089 -0.520 32 H PHE 6 H PHE 6 -4.706 -0.847 -0.353 33 HA PHE 6 HA PHE 6 -6.049 1.063 -2.166 34 HB2 PHE 6 HB2 PHE 6 -5.522 1.211 0.818 35 HB3 PHE 6 HB3 PHE 6 -6.488 2.348 -0.120 36 HD1 PHE 6 HD1 PHE 6 -8.337 1.088 -1.698 37 HD2 PHE 6 HD2 PHE 6 -6.811 -0.349 2.072 38 HE1 PHE 6 HE1 PHE 6 -10.353 -0.310 -1.416 39 HE2 PHE 6 HE2 PHE 6 -8.840 -1.745 2.352 40 HZ PHE 6 HZ PHE 6 -10.609 -1.739 0.605 41 H GLY 7 H GLY 7 -2.720 0.500 -1.229 42 HA2 GLY 7 HA2 GLY 7 -1.427 2.257 -2.616 43 HA3 GLY 7 HA3 GLY 7 -2.067 3.309 -1.344 44 H CYS 8 H CYS 8 0.492 3.482 -1.262 45 HA CYS 8 HA CYS 8 1.662 1.466 0.557 46 HB2 CYS 8 HB2 CYS 8 2.567 3.032 -1.742 47 HB3 CYS 8 HB3 CYS 8 3.507 3.429 -0.335 48 H TYR 9 H TYR 9 0.173 4.500 0.681 49 HA TYR 9 HA TYR 9 1.910 5.551 2.868 50 HB2 TYR 9 HB2 TYR 9 0.398 6.867 0.625 51 HB3 TYR 9 HB3 TYR 9 0.468 7.693 2.164 52 HD1 TYR 9 HD1 TYR 9 2.614 6.409 -0.619 53 HD2 TYR 9 HD2 TYR 9 2.408 8.746 3.002 54 HE1 TYR 9 HE1 TYR 9 4.857 7.332 -1.092 55 HE2 TYR 9 HE2 TYR 9 4.655 9.678 2.534 56 HH TYR 9 HH TYR 9 6.502 8.836 -0.403 57 H ASN 10 H ASN 10 1.060 4.770 4.651 58 HA ASN 10 HA ASN 10 -0.241 4.507 6.456 59 HB2 ASN 10 HB2 ASN 10 -2.696 5.691 5.175 60 HB3 ASN 10 HB3 ASN 10 -2.306 5.500 6.870 61 HD21 ASN 10 HD21 ASN 10 -1.612 7.374 3.975 62 HD22 ASN 10 HD22 ASN 10 -1.118 8.856 4.828 Start of MODEL 12 1 HA PRO 1 HA PRO 1 8.471 -2.585 -0.468 2 HB2 PRO 1 HB2 PRO 1 9.025 -0.939 -2.568 3 HB3 PRO 1 HB3 PRO 1 10.274 -1.414 -1.384 4 HG2 PRO 1 HG2 PRO 1 9.721 -2.691 -4.096 5 HG3 PRO 1 HG3 PRO 1 11.293 -2.110 -3.458 6 HD2 PRO 1 HD2 PRO 1 10.563 -4.734 -3.263 7 HD3 PRO 1 HD3 PRO 1 11.454 -3.925 -1.944 8 H PHE 2 H PHE 2 6.642 -4.347 -0.850 9 HA PHE 2 HA PHE 2 4.972 -3.753 -3.127 10 HB2 PHE 2 HB2 PHE 2 3.472 -5.421 -2.134 11 HB3 PHE 2 HB3 PHE 2 5.083 -6.054 -2.387 12 HD1 PHE 2 HD1 PHE 2 2.585 -5.056 0.160 13 HD2 PHE 2 HD2 PHE 2 6.526 -6.694 -0.496 14 HE1 PHE 2 HE1 PHE 2 2.669 -5.807 2.513 15 HE2 PHE 2 HE2 PHE 2 6.604 -7.429 1.869 16 HZ PHE 2 HZ PHE 2 4.678 -6.991 3.377 17 H CYS 3 H CYS 3 2.531 -3.388 -2.319 18 HA CYS 3 HA CYS 3 2.448 -1.265 -0.248 19 HB2 CYS 3 HB2 CYS 3 1.037 -1.273 -2.947 20 HB3 CYS 3 HB3 CYS 3 0.865 -0.058 -1.700 21 H ASN 4 H ASN 4 -0.083 -0.882 0.208 22 HA ASN 4 HA ASN 4 -1.415 -3.503 0.519 23 HB2 ASN 4 HB2 ASN 4 -1.361 -1.514 2.269 24 HB3 ASN 4 HB3 ASN 4 -2.618 -0.819 1.244 25 HD21 ASN 4 HD21 ASN 4 -2.813 -1.839 4.074 26 HD22 ASN 4 HD22 ASN 4 -4.019 -3.115 3.981 27 H SER 5 H SER 5 -3.851 -3.385 -0.284 28 HA SER 5 HA SER 5 -3.815 -2.901 -3.119 29 HB2 SER 5 HB2 SER 5 -6.279 -3.435 -2.889 30 HB3 SER 5 HB3 SER 5 -5.174 -4.661 -2.240 31 HG SER 5 HG SER 5 -6.915 -4.147 -0.807 32 H PHE 6 H PHE 6 -4.868 -1.024 -0.364 33 HA PHE 6 HA PHE 6 -6.219 1.037 -1.891 34 HB2 PHE 6 HB2 PHE 6 -6.712 0.509 0.494 35 HB3 PHE 6 HB3 PHE 6 -5.108 1.083 0.944 36 HD1 PHE 6 HD1 PHE 6 -8.342 2.173 -0.630 37 HD2 PHE 6 HD2 PHE 6 -4.753 3.410 1.438 38 HE1 PHE 6 HE1 PHE 6 -9.256 4.466 -0.391 39 HE2 PHE 6 HE2 PHE 6 -5.673 5.681 1.662 40 HZ PHE 6 HZ PHE 6 -7.917 6.228 0.749 41 H GLY 7 H GLY 7 -2.783 0.543 -0.956 42 HA2 GLY 7 HA2 GLY 7 -1.567 2.352 -2.538 43 HA3 GLY 7 HA3 GLY 7 -2.152 3.335 -1.176 44 H CYS 8 H CYS 8 0.462 3.423 -1.345 45 HA CYS 8 HA CYS 8 1.689 1.290 0.298 46 HB2 CYS 8 HB2 CYS 8 2.498 2.993 -1.908 47 HB3 CYS 8 HB3 CYS 8 3.505 3.323 -0.527 48 H TYR 9 H TYR 9 0.305 4.441 0.709 49 HA TYR 9 HA TYR 9 1.311 4.652 3.408 50 HB2 TYR 9 HB2 TYR 9 2.151 6.933 3.130 51 HB3 TYR 9 HB3 TYR 9 3.086 5.832 2.137 52 HD1 TYR 9 HD1 TYR 9 0.677 8.634 2.125 53 HD2 TYR 9 HD2 TYR 9 2.950 5.928 -0.343 54 HE1 TYR 9 HE1 TYR 9 0.146 10.011 0.157 55 HE2 TYR 9 HE2 TYR 9 2.422 7.316 -2.338 56 HH TYR 9 HH TYR 9 0.389 10.245 -2.153 57 H ASN 10 H ASN 10 0.082 6.325 4.529 58 HA ASN 10 HA ASN 10 -1.876 7.090 5.287 59 HB2 ASN 10 HB2 ASN 10 -1.020 8.918 3.701 60 HB3 ASN 10 HB3 ASN 10 -2.266 8.369 2.571 61 HD21 ASN 10 HD21 ASN 10 -4.445 8.053 3.806 62 HD22 ASN 10 HD22 ASN 10 -4.995 9.463 4.768 Start of MODEL 13 1 HA PRO 1 HA PRO 1 8.631 -3.635 -0.308 2 HB2 PRO 1 HB2 PRO 1 7.517 -1.124 -0.030 3 HB3 PRO 1 HB3 PRO 1 9.042 -1.624 0.764 4 HG2 PRO 1 HG2 PRO 1 8.698 -0.101 -1.848 5 HG3 PRO 1 HG3 PRO 1 9.791 0.292 -0.480 6 HD2 PRO 1 HD2 PRO 1 10.694 -1.030 -2.683 7 HD3 PRO 1 HD3 PRO 1 11.268 -1.483 -1.052 8 H PHE 2 H PHE 2 6.527 -4.353 -0.612 9 HA PHE 2 HA PHE 2 5.069 -3.667 -3.002 10 HB2 PHE 2 HB2 PHE 2 3.429 -5.294 -2.140 11 HB3 PHE 2 HB3 PHE 2 5.028 -5.978 -2.300 12 HD1 PHE 2 HD1 PHE 2 2.430 -4.909 0.145 13 HD2 PHE 2 HD2 PHE 2 6.308 -6.737 -0.375 14 HE1 PHE 2 HE1 PHE 2 2.387 -5.679 2.494 15 HE2 PHE 2 HE2 PHE 2 6.256 -7.501 1.982 16 HZ PHE 2 HZ PHE 2 4.300 -6.967 3.423 17 H CYS 3 H CYS 3 2.552 -3.339 -2.255 18 HA CYS 3 HA CYS 3 2.397 -1.235 -0.187 19 HB2 CYS 3 HB2 CYS 3 1.144 -1.162 -2.972 20 HB3 CYS 3 HB3 CYS 3 0.892 0.004 -1.700 21 H ASN 4 H ASN 4 -0.049 -0.922 0.344 22 HA ASN 4 HA ASN 4 -1.434 -3.530 0.422 23 HB2 ASN 4 HB2 ASN 4 -2.009 -0.781 1.605 24 HB3 ASN 4 HB3 ASN 4 -3.212 -2.065 1.578 25 HD21 ASN 4 HD21 ASN 4 -3.218 -3.537 3.295 26 HD22 ASN 4 HD22 ASN 4 -1.847 -3.699 4.379 27 H SER 5 H SER 5 -3.757 -3.503 -0.449 28 HA SER 5 HA SER 5 -3.790 -2.732 -3.159 29 HB2 SER 5 HB2 SER 5 -6.314 -3.335 -2.762 30 HB3 SER 5 HB3 SER 5 -5.073 -4.589 -2.616 31 HG SER 5 HG SER 5 -6.653 -4.441 -0.856 32 H PHE 6 H PHE 6 -4.568 -0.907 -0.308 33 HA PHE 6 HA PHE 6 -6.163 1.087 -1.772 34 HB2 PHE 6 HB2 PHE 6 -6.223 0.252 0.819 35 HB3 PHE 6 HB3 PHE 6 -5.124 1.607 0.985 36 HD1 PHE 6 HD1 PHE 6 -5.963 3.960 0.371 37 HD2 PHE 6 HD2 PHE 6 -8.552 0.505 0.444 38 HE1 PHE 6 HE1 PHE 6 -7.948 5.441 0.499 39 HE2 PHE 6 HE2 PHE 6 -10.523 1.987 0.602 40 HZ PHE 6 HZ PHE 6 -10.233 4.456 0.617 41 H GLY 7 H GLY 7 -2.745 0.433 -1.382 42 HA2 GLY 7 HA2 GLY 7 -1.412 2.048 -2.716 43 HA3 GLY 7 HA3 GLY 7 -2.012 3.223 -1.533 44 H CYS 8 H CYS 8 0.704 3.148 -1.525 45 HA CYS 8 HA CYS 8 1.689 1.248 0.446 46 HB2 CYS 8 HB2 CYS 8 2.710 3.194 -1.584 47 HB3 CYS 8 HB3 CYS 8 3.514 3.242 -0.058 48 H TYR 9 H TYR 9 1.113 4.757 0.035 49 HA TYR 9 HA TYR 9 1.190 6.526 1.377 50 HB2 TYR 9 HB2 TYR 9 -0.707 5.178 2.512 51 HB3 TYR 9 HB3 TYR 9 0.454 4.889 3.800 52 HD1 TYR 9 HD1 TYR 9 1.273 6.819 5.179 53 HD2 TYR 9 HD2 TYR 9 -1.663 7.350 2.073 54 HE1 TYR 9 HE1 TYR 9 0.756 9.090 6.052 55 HE2 TYR 9 HE2 TYR 9 -2.173 9.607 2.916 56 HH TYR 9 HH TYR 9 -1.619 11.241 4.436 57 H ASN 10 H ASN 10 3.460 5.964 0.672 58 HA ASN 10 HA ASN 10 5.659 5.691 0.918 59 HB2 ASN 10 HB2 ASN 10 5.145 7.030 3.597 60 HB3 ASN 10 HB3 ASN 10 6.745 6.728 2.940 61 HD21 ASN 10 HD21 ASN 10 7.128 7.600 0.608 62 HD22 ASN 10 HD22 ASN 10 6.451 9.197 0.323 Start of MODEL 14 1 HA PRO 1 HA PRO 1 7.532 -5.735 1.029 2 HB2 PRO 1 HB2 PRO 1 7.194 -3.082 1.676 3 HB3 PRO 1 HB3 PRO 1 8.397 -4.142 2.472 4 HG2 PRO 1 HG2 PRO 1 8.844 -2.194 0.177 5 HG3 PRO 1 HG3 PRO 1 9.828 -2.394 1.663 6 HD2 PRO 1 HD2 PRO 1 10.538 -3.570 -0.698 7 HD3 PRO 1 HD3 PRO 1 10.787 -4.405 0.863 8 H PHE 2 H PHE 2 5.616 -6.111 -0.061 9 HA PHE 2 HA PHE 2 4.836 -4.566 -2.360 10 HB2 PHE 2 HB2 PHE 2 3.662 -6.840 -0.748 11 HB3 PHE 2 HB3 PHE 2 2.623 -5.911 -1.813 12 HD1 PHE 2 HD1 PHE 2 5.820 -7.919 -1.830 13 HD2 PHE 2 HD2 PHE 2 2.540 -6.320 -4.136 14 HE1 PHE 2 HE1 PHE 2 6.596 -9.179 -3.818 15 HE2 PHE 2 HE2 PHE 2 3.318 -7.590 -6.113 16 HZ PHE 2 HZ PHE 2 5.350 -9.017 -5.960 17 H CYS 3 H CYS 3 3.028 -3.192 -2.471 18 HA CYS 3 HA CYS 3 2.443 -1.560 -0.113 19 HB2 CYS 3 HB2 CYS 3 1.376 -1.532 -2.969 20 HB3 CYS 3 HB3 CYS 3 1.062 -0.301 -1.756 21 H ASN 4 H ASN 4 -0.040 -1.033 0.175 22 HA ASN 4 HA ASN 4 -1.543 -3.574 0.434 23 HB2 ASN 4 HB2 ASN 4 -1.500 -1.924 2.325 24 HB3 ASN 4 HB3 ASN 4 -2.235 -0.715 1.255 25 HD21 ASN 4 HD21 ASN 4 -4.157 -0.570 2.673 26 HD22 ASN 4 HD22 ASN 4 -5.296 -1.910 2.666 27 H SER 5 H SER 5 -3.848 -3.508 -0.519 28 HA SER 5 HA SER 5 -3.771 -2.793 -3.297 29 HB2 SER 5 HB2 SER 5 -6.212 -3.338 -3.197 30 HB3 SER 5 HB3 SER 5 -5.168 -4.616 -2.547 31 HG SER 5 HG SER 5 -7.101 -3.964 -1.272 32 H PHE 6 H PHE 6 -4.800 -1.110 -0.419 33 HA PHE 6 HA PHE 6 -6.174 1.004 -1.873 34 HB2 PHE 6 HB2 PHE 6 -6.047 0.082 0.860 35 HB3 PHE 6 HB3 PHE 6 -5.613 1.774 0.840 36 HD1 PHE 6 HD1 PHE 6 -7.178 3.349 -0.647 37 HD2 PHE 6 HD2 PHE 6 -8.341 -0.491 0.942 38 HE1 PHE 6 HE1 PHE 6 -9.566 3.991 -0.829 39 HE2 PHE 6 HE2 PHE 6 -10.724 0.162 0.767 40 HZ PHE 6 HZ PHE 6 -11.342 2.400 -0.120 41 H GLY 7 H GLY 7 -2.743 0.484 -1.240 42 HA2 GLY 7 HA2 GLY 7 -1.674 2.554 -2.430 43 HA3 GLY 7 HA3 GLY 7 -2.242 3.310 -0.931 44 H CYS 8 H CYS 8 0.167 3.730 -1.018 45 HA CYS 8 HA CYS 8 1.624 1.664 0.562 46 HB2 CYS 8 HB2 CYS 8 2.126 2.364 -2.099 47 HB3 CYS 8 HB3 CYS 8 3.267 3.350 -1.210 48 H TYR 9 H TYR 9 0.868 5.071 0.088 49 HA TYR 9 HA TYR 9 2.735 5.911 2.230 50 HB2 TYR 9 HB2 TYR 9 0.843 7.485 0.418 51 HB3 TYR 9 HB3 TYR 9 1.833 8.190 1.679 52 HD1 TYR 9 HD1 TYR 9 4.429 7.765 1.552 53 HD2 TYR 9 HD2 TYR 9 1.721 7.445 -1.791 54 HE1 TYR 9 HE1 TYR 9 6.311 8.164 -0.012 55 HE2 TYR 9 HE2 TYR 9 3.590 7.835 -3.354 56 HH TYR 9 HH TYR 9 5.867 8.322 -3.557 57 H ASN 10 H ASN 10 1.718 7.291 3.891 58 HA ASN 10 HA ASN 10 0.423 7.576 5.689 59 HB2 ASN 10 HB2 ASN 10 -1.879 7.310 3.723 60 HB3 ASN 10 HB3 ASN 10 -1.964 8.042 5.322 61 HD21 ASN 10 HD21 ASN 10 -0.247 9.914 5.677 62 HD22 ASN 10 HD22 ASN 10 -0.099 10.999 4.301 Start of MODEL 15 1 HA PRO 1 HA PRO 1 8.174 -2.904 1.292 2 HB2 PRO 1 HB2 PRO 1 9.380 -3.642 -1.075 3 HB3 PRO 1 HB3 PRO 1 10.196 -3.677 0.512 4 HG2 PRO 1 HG2 PRO 1 8.850 -5.995 -0.939 5 HG3 PRO 1 HG3 PRO 1 10.468 -5.962 -0.171 6 HD2 PRO 1 HD2 PRO 1 8.315 -6.984 1.139 7 HD3 PRO 1 HD3 PRO 1 9.537 -6.016 2.005 8 H PHE 2 H PHE 2 6.117 -5.370 -0.184 9 HA PHE 2 HA PHE 2 5.185 -3.790 -2.377 10 HB2 PHE 2 HB2 PHE 2 5.065 -6.301 -2.114 11 HB3 PHE 2 HB3 PHE 2 3.871 -6.075 -0.843 12 HD1 PHE 2 HD1 PHE 2 4.522 -5.115 -4.435 13 HD2 PHE 2 HD2 PHE 2 1.592 -6.200 -1.458 14 HE1 PHE 2 HE1 PHE 2 2.750 -5.117 -6.169 15 HE2 PHE 2 HE2 PHE 2 -0.165 -6.204 -3.187 16 HZ PHE 2 HZ PHE 2 0.403 -5.668 -5.551 17 H CYS 3 H CYS 3 2.970 -2.897 -2.504 18 HA CYS 3 HA CYS 3 2.352 -1.205 -0.201 19 HB2 CYS 3 HB2 CYS 3 0.925 -1.510 -2.882 20 HB3 CYS 3 HB3 CYS 3 0.741 -0.187 -1.756 21 H ASN 4 H ASN 4 -0.157 -0.913 0.237 22 HA ASN 4 HA ASN 4 -1.515 -3.551 0.423 23 HB2 ASN 4 HB2 ASN 4 -2.010 -0.789 1.578 24 HB3 ASN 4 HB3 ASN 4 -3.381 -1.856 1.286 25 HD21 ASN 4 HD21 ASN 4 -2.289 -0.872 3.938 26 HD22 ASN 4 HD22 ASN 4 -1.988 -2.379 4.780 27 H SER 5 H SER 5 -3.794 -3.514 -0.554 28 HA SER 5 HA SER 5 -3.746 -2.789 -3.295 29 HB2 SER 5 HB2 SER 5 -6.237 -3.401 -2.993 30 HB3 SER 5 HB3 SER 5 -5.029 -4.646 -2.621 31 HG SER 5 HG SER 5 -6.708 -4.375 -1.003 32 H PHE 6 H PHE 6 -4.676 -1.039 -0.415 33 HA PHE 6 HA PHE 6 -6.185 0.991 -1.909 34 HB2 PHE 6 HB2 PHE 6 -6.398 0.040 0.648 35 HB3 PHE 6 HB3 PHE 6 -5.457 1.492 0.932 36 HD1 PHE 6 HD1 PHE 6 -6.443 3.747 0.357 37 HD2 PHE 6 HD2 PHE 6 -8.697 0.099 -0.091 38 HE1 PHE 6 HE1 PHE 6 -8.547 5.053 0.247 39 HE2 PHE 6 HE2 PHE 6 -10.796 1.410 -0.200 40 HZ PHE 6 HZ PHE 6 -10.727 3.888 -0.032 41 H GLY 7 H GLY 7 -2.792 0.504 -1.147 42 HA2 GLY 7 HA2 GLY 7 -1.687 2.544 -2.420 43 HA3 GLY 7 HA3 GLY 7 -2.219 3.318 -0.909 44 H CYS 8 H CYS 8 0.378 3.474 -1.333 45 HA CYS 8 HA CYS 8 1.751 1.317 0.189 46 HB2 CYS 8 HB2 CYS 8 2.335 2.914 -2.150 47 HB3 CYS 8 HB3 CYS 8 3.485 3.316 -0.902 48 H TYR 9 H TYR 9 0.375 4.378 0.652 49 HA TYR 9 HA TYR 9 2.030 4.916 3.039 50 HB2 TYR 9 HB2 TYR 9 2.793 6.320 1.041 51 HB3 TYR 9 HB3 TYR 9 1.184 7.022 0.998 52 HD1 TYR 9 HD1 TYR 9 4.356 6.790 2.874 53 HD2 TYR 9 HD2 TYR 9 0.479 8.673 2.703 54 HE1 TYR 9 HE1 TYR 9 5.095 8.460 4.550 55 HE2 TYR 9 HE2 TYR 9 1.198 10.331 4.387 56 HH TYR 9 HH TYR 9 2.947 11.060 5.749 57 H ASN 10 H ASN 10 0.866 5.993 4.656 58 HA ASN 10 HA ASN 10 -0.828 6.196 6.063 59 HB2 ASN 10 HB2 ASN 10 -1.260 8.214 4.547 60 HB3 ASN 10 HB3 ASN 10 -2.528 7.268 3.779 61 HD21 ASN 10 HD21 ASN 10 -3.895 6.110 5.673 62 HD22 ASN 10 HD22 ASN 10 -4.527 7.238 6.917