NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
13526 | 1v28 | 5986 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H GLU 1 1HT GLU 1 4.263 12.155 10.040 2 2H GLU 1 2HT GLU 1 4.017 13.831 9.910 3 3H GLU 1 3HT GLU 1 4.003 13.083 11.436 4 HA GLU 1 HA GLU 1 6.147 14.336 10.416 5 1HB GLU 1 2HB GLU 1 7.311 13.041 12.215 6 2HB GLU 1 1HB GLU 1 5.730 13.633 12.726 7 1HG GLU 1 2HG GLU 1 5.483 11.449 13.390 8 2HG GLU 1 1HG GLU 1 4.981 11.257 11.709 9 H ASN 2 H ASN 2 5.169 12.388 8.346 10 HA ASN 2 HA ASN 2 7.702 11.577 7.269 11 1HB ASN 2 2HB ASN 2 6.521 9.912 9.299 12 2HB ASN 2 1HB ASN 2 6.533 9.031 7.770 13 1HD2 ASN 2 1HD2 ASN 2 8.642 8.645 6.739 14 2HD2 ASN 2 2HD2 ASN 2 10.083 8.789 7.625 15 H PHE 3 H PHE 3 6.994 12.095 5.202 16 HA PHE 3 HA PHE 3 5.062 10.306 3.913 17 1HB PHE 3 2HB PHE 3 3.735 12.062 5.180 18 2HB PHE 3 1HB PHE 3 4.452 13.269 4.113 19 HD1 PHE 3 1HD PHE 3 3.386 13.781 2.099 20 HD2 PHE 3 2HD PHE 3 2.632 9.991 3.973 21 HE1 PHE 3 1HE PHE 3 1.688 13.264 0.368 22 HE2 PHE 3 2HE PHE 3 0.934 9.473 2.242 23 HZ PHE 3 HZ PHE 3 0.461 11.110 0.440 24 H ALA 4 H ALA 4 6.126 9.927 2.010 25 HA ALA 4 HA ALA 4 7.284 12.274 0.551 26 1HB ALA 4 1HB ALA 4 8.624 9.628 0.349 27 2HB ALA 4 2HB ALA 4 8.757 10.442 1.907 28 3HB ALA 4 3HB ALA 4 9.333 11.240 0.443 29 H GLY 5 H GLY 5 4.844 10.240 0.407 30 1HA GLY 5 2HA GLY 5 3.624 9.204 -1.310 31 2HA GLY 5 1HA GLY 5 4.435 10.346 -2.382 32 H GLY 6 H GLY 6 4.715 8.775 -4.045 33 1HA GLY 6 2HA GLY 6 6.401 7.431 -5.124 34 2HA GLY 6 1HA GLY 6 6.983 6.934 -3.534 35 H CYS 7 H CYS 7 3.644 6.797 -3.522 36 HA CYS 7 HA CYS 7 3.729 3.845 -3.995 37 1HB CYS 7 2HB CYS 7 1.853 5.657 -2.443 38 2HB CYS 7 1HB CYS 7 1.673 3.908 -2.565 39 H ALA 8 H ALA 8 1.405 3.048 -4.718 40 HA ALA 8 HA ALA 8 0.778 4.492 -7.225 41 1HB ALA 8 1HB ALA 8 0.800 1.800 -6.225 42 2HB ALA 8 2HB ALA 8 0.575 2.345 -7.886 43 3HB ALA 8 3HB ALA 8 -0.819 2.168 -6.821 44 H THR 9 H THR 9 -1.847 3.967 -7.635 45 HA THR 9 HA THR 9 -3.330 5.988 -6.512 46 HB THR 9 HB THR 9 -4.300 4.764 -8.259 47 HG1 THR 9 1HG THR 9 -6.130 4.905 -7.280 48 1HG2 THR 9 1HG2 THR 9 -3.496 2.374 -6.631 49 2HG2 THR 9 2HG2 THR 9 -3.167 2.729 -8.326 50 3HG2 THR 9 3HG2 THR 9 -4.780 2.215 -7.829 51 H GLY 10 H GLY 10 -4.735 3.012 -5.390 52 1HA GLY 10 2HA GLY 10 -4.785 4.100 -2.653 53 2HA GLY 10 1HA GLY 10 -5.680 2.691 -3.224 54 H PHE 11 H PHE 11 -2.194 3.551 -3.095 55 HA PHE 11 HA PHE 11 -1.560 0.818 -2.189 56 1HB PHE 11 2HB PHE 11 -0.414 3.087 -3.664 57 2HB PHE 11 1HB PHE 11 0.703 2.324 -2.580 58 HD1 PHE 11 1HD PHE 11 -1.985 1.188 -4.957 59 HD2 PHE 11 2HD PHE 11 2.049 0.674 -3.577 60 HE1 PHE 11 1HE PHE 11 -1.623 -0.586 -6.647 61 HE2 PHE 11 2HE PHE 11 2.401 -1.106 -5.257 62 HZ PHE 11 HZ PHE 11 0.568 -1.730 -6.801 63 H MET 12 H MET 12 -1.388 0.589 0.050 64 HA MET 12 HA MET 12 -0.879 3.008 1.709 65 1HB MET 12 2HB MET 12 -2.720 1.084 1.921 66 2HB MET 12 1HB MET 12 -1.426 0.280 2.810 67 1HG MET 12 2HG MET 12 -2.266 3.121 3.411 68 2HG MET 12 1HG MET 12 -3.010 1.730 4.202 69 1HE MET 12 1HE MET 12 -1.132 3.967 6.188 70 2HE MET 12 2HE MET 12 -1.111 4.337 4.466 71 3HE MET 12 3HE MET 12 0.406 4.070 5.323 72 H ARG 13 H ARG 13 1.115 3.337 2.588 73 HA ARG 13 HA ARG 13 3.405 1.795 2.023 74 1HB ARG 13 2HB ARG 13 2.851 4.190 3.143 75 2HB ARG 13 1HB ARG 13 3.270 3.280 4.595 76 1HG ARG 13 2HG ARG 13 5.307 4.256 3.762 77 2HG ARG 13 1HG ARG 13 5.372 2.531 3.398 78 1HD ARG 13 2HD ARG 13 5.671 3.059 1.216 79 2HD ARG 13 1HD ARG 13 4.051 3.783 1.208 80 HE ARG 13 HE ARG 13 5.140 5.872 1.200 81 1HH1 ARG 13 1HH1 ARG 13 7.783 4.205 0.911 82 2HH1 ARG 13 2HH1 ARG 13 8.739 4.970 2.136 83 1HH2 ARG 13 1HH2 ARG 13 6.042 6.569 3.615 84 2HH2 ARG 13 2HH2 ARG 13 7.755 6.309 3.666 85 H THR 14 H THR 14 3.938 -0.230 2.735 86 HA THR 14 HA THR 14 2.560 -1.380 5.087 87 HB THR 14 HB THR 14 4.043 -3.376 4.229 88 HG1 THR 14 1HG THR 14 5.369 -2.651 2.769 89 1HG2 THR 14 1HG2 THR 14 2.389 -3.787 2.401 90 2HG2 THR 14 2HG2 THR 14 1.817 -2.131 2.596 91 3HG2 THR 14 3HG2 THR 14 1.633 -3.288 3.914 92 H ALA 15 H ALA 15 3.680 -2.087 6.961 93 HA ALA 15 HA ALA 15 5.672 -0.595 8.127 94 1HB ALA 15 1HB ALA 15 5.854 -2.383 9.661 95 2HB ALA 15 2HB ALA 15 5.622 -3.598 8.403 96 3HB ALA 15 3HB ALA 15 4.259 -2.620 8.947 97 H ASP 16 H ASP 16 6.117 -3.059 5.658 98 HA ASP 16 HA ASP 16 8.967 -3.400 5.997 99 1HB ASP 16 2HB ASP 16 7.081 -3.805 3.653 100 2HB ASP 16 1HB ASP 16 8.736 -4.414 3.717 101 H GLY 17 H GLY 17 7.193 -0.727 5.010 102 1HA GLY 17 2HA GLY 17 8.029 1.355 4.245 103 2HA GLY 17 1HA GLY 17 9.595 0.589 3.969 104 H ARG 18 H ARG 18 6.476 -0.533 2.708 105 HA ARG 18 HA ARG 18 7.407 0.227 -0.042 106 1HB ARG 18 2HB ARG 18 6.644 -2.410 1.146 107 2HB ARG 18 1HB ARG 18 6.221 -2.107 -0.539 108 1HG ARG 18 2HG ARG 18 8.574 -1.539 -1.029 109 2HG ARG 18 1HG ARG 18 8.998 -1.861 0.653 110 1HD ARG 18 2HD ARG 18 9.506 -3.922 -0.337 111 2HD ARG 18 1HD ARG 18 7.821 -4.198 0.151 112 HE ARG 18 HE ARG 18 8.637 -3.347 -2.603 113 1HH1 ARG 18 1HH1 ARG 18 7.376 -5.949 -1.041 114 2HH1 ARG 18 2HH1 ARG 18 5.894 -6.034 -1.933 115 1HH2 ARG 18 1HH2 ARG 18 6.338 -2.959 -3.475 116 2HH2 ARG 18 2HH2 ARG 18 5.306 -4.340 -3.311 117 H CYS 19 H CYS 19 5.606 0.239 -1.624 118 HA CYS 19 HA CYS 19 3.102 1.280 -0.418 119 1HB CYS 19 2HB CYS 19 4.239 1.209 -3.228 120 2HB CYS 19 1HB CYS 19 2.818 2.124 -2.722 121 H LYS 20 H LYS 20 1.403 -0.139 -0.235 122 HA LYS 20 HA LYS 20 1.159 -2.321 -2.283 123 1HB LYS 20 2HB LYS 20 1.313 -2.330 0.658 124 2HB LYS 20 1HB LYS 20 -0.035 -3.273 0.019 125 1HG LYS 20 2HG LYS 20 2.052 -3.959 -1.667 126 2HG LYS 20 1HG LYS 20 2.842 -3.824 -0.096 127 1HD LYS 20 2HD LYS 20 1.034 -5.289 0.862 128 2HD LYS 20 1HD LYS 20 0.432 -5.530 -0.779 129 1HE LYS 20 2HE LYS 20 3.209 -6.256 0.225 130 2HE LYS 20 1HE LYS 20 1.916 -7.392 -0.211 131 1HZ LYS 20 1HZ LYS 20 2.895 -7.260 -2.231 132 2HZ LYS 20 2HZ LYS 20 3.586 -5.737 -1.932 133 3HZ LYS 20 3HZ LYS 20 1.949 -5.859 -2.371 134 HA PRO 21 HA PRO 21 -2.782 -0.388 -2.749 135 1HB PRO 21 2HB PRO 21 -3.828 -2.198 -4.525 136 2HB PRO 21 1HB PRO 21 -2.734 -0.883 -4.966 137 1HG PRO 21 2HG PRO 21 -2.198 -3.753 -4.689 138 2HG PRO 21 1HG PRO 21 -1.386 -2.559 -5.688 139 1HD PRO 21 2HD PRO 21 -0.431 -3.632 -3.295 140 2HD PRO 21 1HD PRO 21 0.183 -2.182 -4.104 141 H THR 22 H THR 22 -4.399 -0.497 -1.369 142 HA THR 22 HA THR 22 -4.941 -2.746 0.330 143 HB THR 22 HB THR 22 -6.595 -1.270 1.234 144 HG1 THR 22 1HG THR 22 -6.489 0.301 -1.104 145 1HG2 THR 22 1HG2 THR 22 -5.277 0.558 1.712 146 2HG2 THR 22 2HG2 THR 22 -4.862 0.830 0.020 147 3HG2 THR 22 3HG2 THR 22 -4.054 -0.445 0.932 148 H PHE 23 H PHE 23 -6.045 -1.868 -2.838 149 HA PHE 23 HA PHE 23 -8.406 -3.676 -2.674 150 1HB PHE 23 2HB PHE 23 -7.775 -1.240 -3.949 151 2HB PHE 23 1HB PHE 23 -7.878 -2.435 -5.243 152 HD1 PHE 23 1HD PHE 23 -9.966 -3.522 -5.794 153 HD2 PHE 23 2HD PHE 23 -9.708 -0.834 -2.453 154 HE1 PHE 23 1HE PHE 23 -12.442 -3.476 -5.638 155 HE2 PHE 23 2HE PHE 23 -12.182 -0.789 -2.297 156 HZ PHE 23 HZ PHE 23 -13.550 -2.110 -3.890 Start of MODEL 2 1 1H GLU 1 1HT GLU 1 14.869 2.872 -5.226 2 2H GLU 1 2HT GLU 1 14.478 2.081 -3.775 3 3H GLU 1 3HT GLU 1 15.077 1.194 -5.095 4 HA GLU 1 HA GLU 1 16.909 1.407 -3.648 5 1HB GLU 1 2HB GLU 1 17.182 1.907 -6.095 6 2HB GLU 1 1HB GLU 1 17.008 3.621 -5.722 7 1HG GLU 1 2HG GLU 1 18.928 3.107 -3.974 8 2HG GLU 1 1HG GLU 1 19.258 1.759 -5.061 9 H ASN 2 H ASN 2 14.997 2.737 -2.092 10 HA ASN 2 HA ASN 2 14.812 4.423 -0.445 11 1HB ASN 2 2HB ASN 2 17.146 3.388 -0.148 12 2HB ASN 2 1HB ASN 2 17.762 4.807 -0.995 13 1HD2 ASN 2 1HD2 ASN 2 18.829 5.689 0.899 14 2HD2 ASN 2 2HD2 ASN 2 17.953 6.308 2.214 15 H PHE 3 H PHE 3 14.986 6.824 -0.146 16 HA PHE 3 HA PHE 3 14.896 9.042 -0.967 17 1HB PHE 3 2HB PHE 3 17.193 7.985 -1.855 18 2HB PHE 3 1HB PHE 3 16.393 8.201 -3.412 19 HD1 PHE 3 1HD PHE 3 17.354 9.990 -0.281 20 HD2 PHE 3 2HD PHE 3 16.220 10.344 -4.410 21 HE1 PHE 3 1HE PHE 3 17.880 12.413 -0.219 22 HE2 PHE 3 2HE PHE 3 16.747 12.766 -4.346 23 HZ PHE 3 HZ PHE 3 17.576 13.800 -2.251 24 H ALA 4 H ALA 4 12.558 7.976 -1.395 25 HA ALA 4 HA ALA 4 11.575 9.065 -3.858 26 1HB ALA 4 1HB ALA 4 12.231 7.389 -5.237 27 2HB ALA 4 2HB ALA 4 11.018 6.392 -4.435 28 3HB ALA 4 3HB ALA 4 12.691 6.365 -3.878 29 H GLY 5 H GLY 5 10.485 9.522 -1.499 30 1HA GLY 5 2HA GLY 5 8.611 7.578 -0.516 31 2HA GLY 5 1HA GLY 5 8.555 9.308 -0.178 32 H GLY 6 H GLY 6 6.905 6.827 -1.664 33 1HA GLY 6 2HA GLY 6 4.788 8.409 -2.634 34 2HA GLY 6 1HA GLY 6 5.861 8.127 -4.008 35 H CYS 7 H CYS 7 3.168 7.081 -3.750 36 HA CYS 7 HA CYS 7 3.813 4.168 -3.926 37 1HB CYS 7 2HB CYS 7 1.689 5.542 -2.261 38 2HB CYS 7 1HB CYS 7 1.640 3.819 -2.627 39 H ALA 8 H ALA 8 1.515 3.081 -4.670 40 HA ALA 8 HA ALA 8 0.861 4.417 -7.214 41 1HB ALA 8 1HB ALA 8 0.767 2.242 -7.786 42 2HB ALA 8 2HB ALA 8 -0.680 2.075 -6.795 43 3HB ALA 8 3HB ALA 8 0.910 1.765 -6.096 44 H THR 9 H THR 9 -1.738 3.808 -7.671 45 HA THR 9 HA THR 9 -3.313 5.824 -6.691 46 HB THR 9 HB THR 9 -4.235 4.468 -8.362 47 HG1 THR 9 1HG THR 9 -6.022 4.713 -7.275 48 1HG2 THR 9 1HG2 THR 9 -3.256 2.424 -8.489 49 2HG2 THR 9 2HG2 THR 9 -4.612 1.892 -7.495 50 3HG2 THR 9 3HG2 THR 9 -3.074 2.301 -6.739 51 H GLY 10 H GLY 10 -4.630 2.871 -5.408 52 1HA GLY 10 2HA GLY 10 -4.713 4.127 -2.733 53 2HA GLY 10 1HA GLY 10 -5.646 2.718 -3.241 54 H PHE 11 H PHE 11 -2.143 3.486 -3.150 55 HA PHE 11 HA PHE 11 -1.569 0.784 -2.131 56 1HB PHE 11 2HB PHE 11 -0.366 2.997 -3.656 57 2HB PHE 11 1HB PHE 11 0.726 2.211 -2.564 58 HD1 PHE 11 1HD PHE 11 -1.979 1.168 -4.958 59 HD2 PHE 11 2HD PHE 11 2.007 0.486 -3.513 60 HE1 PHE 11 1HE PHE 11 -1.661 -0.616 -6.646 61 HE2 PHE 11 2HE PHE 11 2.314 -1.302 -5.189 62 HZ PHE 11 HZ PHE 11 0.483 -1.852 -6.764 63 H MET 12 H MET 12 -1.429 0.652 0.130 64 HA MET 12 HA MET 12 -0.824 3.123 1.678 65 1HB MET 12 2HB MET 12 -2.805 1.851 2.282 66 2HB MET 12 1HB MET 12 -1.862 0.365 2.395 67 1HG MET 12 2HG MET 12 -0.554 2.227 4.063 68 2HG MET 12 1HG MET 12 -2.276 2.407 4.400 69 1HE MET 12 1HE MET 12 -3.307 -0.425 6.385 70 2HE MET 12 2HE MET 12 -3.889 0.183 4.837 71 3HE MET 12 3HE MET 12 -3.311 1.313 6.058 72 H ARG 13 H ARG 13 1.235 3.421 2.394 73 HA ARG 13 HA ARG 13 3.452 1.813 1.950 74 1HB ARG 13 2HB ARG 13 2.696 3.795 4.089 75 2HB ARG 13 1HB ARG 13 4.290 3.039 4.098 76 1HG ARG 13 2HG ARG 13 3.700 3.897 1.425 77 2HG ARG 13 1HG ARG 13 3.421 5.246 2.526 78 1HD ARG 13 2HD ARG 13 5.814 3.993 3.402 79 2HD ARG 13 1HD ARG 13 5.941 4.170 1.640 80 HE ARG 13 HE ARG 13 4.881 6.588 2.425 81 1HH1 ARG 13 1HH2 ARG 13 7.694 6.347 1.410 82 2HH1 ARG 13 2HH2 ARG 13 8.611 6.981 2.736 83 1HH2 ARG 13 1HH1 ARG 13 6.014 6.692 5.015 84 2HH2 ARG 13 2HH1 ARG 13 7.660 7.178 4.777 85 H THR 14 H THR 14 4.241 -0.072 2.841 86 HA THR 14 HA THR 14 2.688 -1.303 5.072 87 HB THR 14 HB THR 14 4.274 -3.267 4.192 88 HG1 THR 14 1HG THR 14 3.996 -1.683 1.880 89 1HG2 THR 14 1HG2 THR 14 2.099 -2.416 2.311 90 2HG2 THR 14 2HG2 THR 14 1.689 -2.807 3.981 91 3HG2 THR 14 3HG2 THR 14 2.454 -4.020 2.954 92 H ALA 15 H ALA 15 3.811 -2.143 6.919 93 HA ALA 15 HA ALA 15 5.768 -0.646 8.167 94 1HB ALA 15 1HB ALA 15 5.868 -3.624 8.447 95 2HB ALA 15 2HB ALA 15 4.339 -2.814 8.785 96 3HB ALA 15 3HB ALA 15 5.785 -2.387 9.701 97 H ASP 16 H ASP 16 6.262 -3.097 5.683 98 HA ASP 16 HA ASP 16 9.121 -3.374 6.042 99 1HB ASP 16 2HB ASP 16 7.211 -4.738 4.746 100 2HB ASP 16 1HB ASP 16 7.784 -3.758 3.395 101 H GLY 17 H GLY 17 7.286 -0.755 5.021 102 1HA GLY 17 2HA GLY 17 8.073 1.333 4.225 103 2HA GLY 17 1HA GLY 17 9.653 0.598 3.944 104 H ARG 18 H ARG 18 6.506 -0.527 2.753 105 HA ARG 18 HA ARG 18 7.410 0.129 -0.030 106 1HB ARG 18 2HB ARG 18 6.463 -2.468 1.183 107 2HB ARG 18 1HB ARG 18 6.382 -2.184 -0.555 108 1HG ARG 18 2HG ARG 18 8.812 -1.700 -0.580 109 2HG ARG 18 1HG ARG 18 8.886 -2.031 1.152 110 1HD ARG 18 2HD ARG 18 9.527 -4.095 0.172 111 2HD ARG 18 1HD ARG 18 7.799 -4.330 0.505 112 HE ARG 18 HE ARG 18 7.387 -4.245 -1.826 113 1HH1 ARG 18 1HH2 ARG 18 10.525 -4.855 -1.687 114 2HH1 ARG 18 2HH2 ARG 18 11.031 -3.889 -3.032 115 1HH2 ARG 18 1HH1 ARG 18 8.016 -2.194 -3.290 116 2HH2 ARG 18 2HH1 ARG 18 9.609 -2.384 -3.943 117 H CYS 19 H CYS 19 5.585 0.144 -1.588 118 HA CYS 19 HA CYS 19 3.104 1.210 -0.363 119 1HB CYS 19 2HB CYS 19 4.206 1.059 -3.184 120 2HB CYS 19 1HB CYS 19 2.760 1.951 -2.710 121 H LYS 20 H LYS 20 1.261 -0.038 -0.293 122 HA LYS 20 HA LYS 20 1.043 -2.355 -2.180 123 1HB LYS 20 2HB LYS 20 1.791 -3.198 -0.034 124 2HB LYS 20 1HB LYS 20 0.569 -2.250 0.813 125 1HG LYS 20 2HG LYS 20 -0.684 -3.874 -1.219 126 2HG LYS 20 1HG LYS 20 0.302 -4.886 -0.163 127 1HD LYS 20 2HD LYS 20 -1.710 -2.852 0.838 128 2HD LYS 20 1HD LYS 20 -2.053 -4.573 0.660 129 1HE LYS 20 2HE LYS 20 0.301 -3.587 2.293 130 2HE LYS 20 1HE LYS 20 -1.310 -3.819 3.002 131 1HZ LYS 20 1HZ LYS 20 -0.106 -5.865 3.198 132 2HZ LYS 20 2HZ LYS 20 0.309 -5.844 1.550 133 3HZ LYS 20 3HZ LYS 20 -1.308 -6.077 2.019 134 HA PRO 21 HA PRO 21 -2.860 -0.374 -2.746 135 1HB PRO 21 2HB PRO 21 -3.903 -2.205 -4.500 136 2HB PRO 21 1HB PRO 21 -2.778 -0.921 -4.952 137 1HG PRO 21 2HG PRO 21 -2.301 -3.793 -4.606 138 2HG PRO 21 1HG PRO 21 -1.442 -2.633 -5.608 139 1HD PRO 21 2HD PRO 21 -0.574 -3.678 -3.165 140 2HD PRO 21 1HD PRO 21 0.102 -2.272 -4.001 141 H THR 22 H THR 22 -4.801 -0.513 -1.762 142 HA THR 22 HA THR 22 -5.289 -2.689 0.117 143 HB THR 22 HB THR 22 -6.962 -1.194 0.924 144 HG1 THR 22 1HG THR 22 -6.858 0.284 -1.472 145 1HG2 THR 22 1HG2 THR 22 -5.577 0.528 1.438 146 2HG2 THR 22 2HG2 THR 22 -5.408 1.002 -0.251 147 3HG2 THR 22 3HG2 THR 22 -4.397 -0.282 0.409 148 H PHE 23 H PHE 23 -5.874 -2.411 -3.159 149 HA PHE 23 HA PHE 23 -8.338 -4.116 -2.980 150 1HB PHE 23 2HB PHE 23 -7.588 -1.732 -4.521 151 2HB PHE 23 1HB PHE 23 -8.252 -3.024 -5.522 152 HD1 PHE 23 1HD PHE 23 -8.892 -1.158 -2.339 153 HD2 PHE 23 2HD PHE 23 -10.573 -3.345 -5.632 154 HE1 PHE 23 1HE PHE 23 -11.173 -0.605 -1.540 155 HE2 PHE 23 2HE PHE 23 -12.856 -2.792 -4.833 156 HZ PHE 23 HZ PHE 23 -13.155 -1.421 -2.787 Start of MODEL 3 1 1H GLU 1 1HT GLU 1 -7.940 7.186 7.835 2 2H GLU 1 2HT GLU 1 -8.041 6.804 6.183 3 3H GLU 1 3HT GLU 1 -9.406 7.391 7.007 4 HA GLU 1 HA GLU 1 -8.187 9.050 5.542 5 1HB GLU 1 2HB GLU 1 -9.855 9.760 7.081 6 2HB GLU 1 1HB GLU 1 -8.860 9.338 8.475 7 1HG GLU 1 2HG GLU 1 -7.471 11.230 6.775 8 2HG GLU 1 1HG GLU 1 -9.051 11.861 7.246 9 H ASN 2 H ASN 2 -5.938 8.082 5.252 10 HA ASN 2 HA ASN 2 -4.001 9.377 7.147 11 1HB ASN 2 2HB ASN 2 -4.107 6.934 7.411 12 2HB ASN 2 1HB ASN 2 -3.837 6.723 5.680 13 1HD2 ASN 2 1HD2 ASN 2 -1.717 5.977 5.446 14 2HD2 ASN 2 2HD2 ASN 2 -0.364 6.645 6.224 15 H PHE 3 H PHE 3 -1.871 9.857 6.066 16 HA PHE 3 HA PHE 3 -2.325 10.949 3.354 17 1HB PHE 3 2HB PHE 3 -1.199 12.048 5.435 18 2HB PHE 3 1HB PHE 3 0.209 11.086 4.986 19 HD1 PHE 3 1HD PHE 3 1.634 11.764 3.227 20 HD2 PHE 3 2HD PHE 3 -2.232 13.584 3.664 21 HE1 PHE 3 1HE PHE 3 2.221 13.428 1.484 22 HE2 PHE 3 2HE PHE 3 -1.645 15.248 1.921 23 HZ PHE 3 HZ PHE 3 0.581 15.170 0.831 24 H ALA 4 H ALA 4 -0.384 10.671 1.789 25 HA ALA 4 HA ALA 4 0.878 7.973 2.020 26 1HB ALA 4 1HB ALA 4 0.089 8.231 -0.650 27 2HB ALA 4 2HB ALA 4 -1.286 8.846 0.267 28 3HB ALA 4 3HB ALA 4 -0.686 7.216 0.566 29 H GLY 5 H GLY 5 2.852 7.813 0.830 30 1HA GLY 5 2HA GLY 5 3.929 10.442 -0.080 31 2HA GLY 5 1HA GLY 5 4.914 9.081 0.460 32 H GLY 6 H GLY 6 6.067 8.404 -1.291 33 1HA GLY 6 2HA GLY 6 4.979 8.585 -3.997 34 2HA GLY 6 1HA GLY 6 6.549 7.912 -3.555 35 H CYS 7 H CYS 7 3.139 7.192 -3.962 36 HA CYS 7 HA CYS 7 3.832 4.287 -4.032 37 1HB CYS 7 2HB CYS 7 1.675 5.675 -2.417 38 2HB CYS 7 1HB CYS 7 1.687 3.936 -2.704 39 H ALA 8 H ALA 8 1.481 3.175 -4.671 40 HA ALA 8 HA ALA 8 0.818 4.407 -7.276 41 1HB ALA 8 1HB ALA 8 -0.650 2.026 -6.743 42 2HB ALA 8 2HB ALA 8 0.980 1.796 -6.108 43 3HB ALA 8 3HB ALA 8 0.745 2.220 -7.802 44 H THR 9 H THR 9 -1.764 3.731 -7.706 45 HA THR 9 HA THR 9 -3.385 5.727 -6.757 46 HB THR 9 HB THR 9 -4.272 4.318 -8.403 47 HG1 THR 9 1HG THR 9 -6.111 3.323 -7.405 48 1HG2 THR 9 1HG2 THR 9 -3.188 2.310 -8.454 49 2HG2 THR 9 2HG2 THR 9 -4.603 1.756 -7.560 50 3HG2 THR 9 3HG2 THR 9 -3.126 2.185 -6.696 51 H GLY 10 H GLY 10 -4.642 2.776 -5.419 52 1HA GLY 10 2HA GLY 10 -4.734 4.066 -2.760 53 2HA GLY 10 1HA GLY 10 -5.637 2.630 -3.242 54 H PHE 11 H PHE 11 -2.162 3.491 -3.182 55 HA PHE 11 HA PHE 11 -1.493 0.815 -2.143 56 1HB PHE 11 2HB PHE 11 -0.396 3.031 -3.730 57 2HB PHE 11 1HB PHE 11 0.747 2.329 -2.630 58 HD1 PHE 11 1HD PHE 11 -1.968 1.042 -4.890 59 HD2 PHE 11 2HD PHE 11 2.109 0.680 -3.606 60 HE1 PHE 11 1HE PHE 11 -1.607 -0.783 -6.523 61 HE2 PHE 11 2HE PHE 11 2.464 -1.149 -5.225 62 HZ PHE 11 HZ PHE 11 0.607 -1.881 -6.694 63 H MET 12 H MET 12 -1.381 0.721 0.114 64 HA MET 12 HA MET 12 -0.755 3.212 1.626 65 1HB MET 12 2HB MET 12 -2.705 1.434 1.967 66 2HB MET 12 1HB MET 12 -1.457 0.578 2.874 67 1HG MET 12 2HG MET 12 -1.709 1.974 4.619 68 2HG MET 12 1HG MET 12 -1.413 3.371 3.584 69 1HE MET 12 1HE MET 12 -3.886 5.056 2.729 70 2HE MET 12 2HE MET 12 -2.501 4.962 3.814 71 3HE MET 12 3HE MET 12 -4.116 5.194 4.477 72 H ARG 13 H ARG 13 1.259 3.482 2.492 73 HA ARG 13 HA ARG 13 3.478 1.852 1.986 74 1HB ARG 13 2HB ARG 13 2.740 3.900 4.057 75 2HB ARG 13 1HB ARG 13 4.303 3.090 4.161 76 1HG ARG 13 2HG ARG 13 3.725 3.939 1.440 77 2HG ARG 13 1HG ARG 13 3.690 5.301 2.562 78 1HD ARG 13 2HD ARG 13 5.921 4.165 3.478 79 2HD ARG 13 1HD ARG 13 5.981 3.519 1.826 80 HE ARG 13 HE ARG 13 5.321 6.354 1.902 81 1HH1 ARG 13 1HH1 ARG 13 7.931 6.057 3.394 82 2HH1 ARG 13 2HH1 ARG 13 9.086 6.209 2.113 83 1HH2 ARG 13 1HH2 ARG 13 6.760 5.663 -0.402 84 2HH2 ARG 13 2HH2 ARG 13 8.423 5.986 -0.038 85 H THR 14 H THR 14 3.922 -0.199 2.672 86 HA THR 14 HA THR 14 2.485 -1.326 4.999 87 HB THR 14 HB THR 14 2.688 -2.555 2.869 88 HG1 THR 14 1HG THR 14 3.053 -3.505 5.169 89 1HG2 THR 14 1HG2 THR 14 5.032 -3.440 2.324 90 2HG2 THR 14 2HG2 THR 14 5.637 -2.183 3.405 91 3HG2 THR 14 3HG2 THR 14 4.727 -1.743 1.959 92 H ALA 15 H ALA 15 3.569 -2.157 6.849 93 HA ALA 15 HA ALA 15 5.595 -0.754 8.080 94 1HB ALA 15 1HB ALA 15 4.189 -2.550 9.061 95 2HB ALA 15 2HB ALA 15 5.894 -2.786 9.440 96 3HB ALA 15 3HB ALA 15 5.130 -3.752 8.178 97 H ASP 16 H ASP 16 5.982 -3.175 5.557 98 HA ASP 16 HA ASP 16 8.812 -3.634 5.924 99 1HB ASP 16 2HB ASP 16 7.197 -5.088 4.689 100 2HB ASP 16 1HB ASP 16 7.063 -3.839 3.450 101 H GLY 17 H GLY 17 7.124 -0.883 4.953 102 1HA GLY 17 2HA GLY 17 8.049 1.200 4.284 103 2HA GLY 17 1HA GLY 17 9.594 0.391 4.010 104 H ARG 18 H ARG 18 6.406 -0.460 2.680 105 HA ARG 18 HA ARG 18 7.400 0.320 -0.034 106 1HB ARG 18 2HB ARG 18 6.528 -2.364 1.010 107 2HB ARG 18 1HB ARG 18 6.336 -1.976 -0.700 108 1HG ARG 18 2HG ARG 18 8.964 -1.619 0.755 109 2HG ARG 18 1HG ARG 18 8.529 -3.122 -0.061 110 1HD ARG 18 2HD ARG 18 8.178 -1.828 -2.178 111 2HD ARG 18 1HD ARG 18 8.765 -0.377 -1.342 112 HE ARG 18 HE ARG 18 10.669 -2.396 -0.855 113 1HH1 ARG 18 1HH1 ARG 18 10.067 -3.214 -3.660 114 2HH1 ARG 18 2HH1 ARG 18 11.151 -2.221 -4.577 115 1HH2 ARG 18 1HH2 ARG 18 11.753 -0.014 -1.971 116 2HH2 ARG 18 2HH2 ARG 18 12.106 -0.409 -3.619 117 H CYS 19 H CYS 19 5.625 0.427 -1.626 118 HA CYS 19 HA CYS 19 3.123 1.438 -0.426 119 1HB CYS 19 2HB CYS 19 4.241 1.289 -3.243 120 2HB CYS 19 1HB CYS 19 2.797 2.187 -2.774 121 H LYS 20 H LYS 20 1.509 -0.056 -0.081 122 HA LYS 20 HA LYS 20 1.221 -2.296 -2.060 123 1HB LYS 20 2HB LYS 20 2.049 -2.934 0.197 124 2HB LYS 20 1HB LYS 20 0.608 -2.211 0.912 125 1HG LYS 20 2HG LYS 20 -0.762 -3.777 -0.550 126 2HG LYS 20 1HG LYS 20 0.749 -4.605 -0.933 127 1HD LYS 20 2HD LYS 20 1.094 -5.256 1.322 128 2HD LYS 20 1HD LYS 20 -0.102 -4.107 1.922 129 1HE LYS 20 2HE LYS 20 -1.811 -5.458 0.502 130 2HE LYS 20 1HE LYS 20 -0.567 -6.723 0.488 131 1HZ LYS 20 1HZ LYS 20 -2.280 -6.469 2.482 132 2HZ LYS 20 2HZ LYS 20 -1.084 -5.394 3.033 133 3HZ LYS 20 3HZ LYS 20 -0.692 -7.017 2.718 134 HA PRO 21 HA PRO 21 -2.737 -0.407 -2.626 135 1HB PRO 21 2HB PRO 21 -3.760 -2.313 -4.312 136 2HB PRO 21 1HB PRO 21 -2.690 -1.003 -4.820 137 1HG PRO 21 2HG PRO 21 -2.099 -3.847 -4.390 138 2HG PRO 21 1HG PRO 21 -1.327 -2.701 -5.471 139 1HD PRO 21 2HD PRO 21 -0.294 -3.607 -3.055 140 2HD PRO 21 1HD PRO 21 0.240 -2.162 -3.930 141 H THR 22 H THR 22 -4.478 -0.502 -1.384 142 HA THR 22 HA THR 22 -4.927 -2.524 0.565 143 HB THR 22 HB THR 22 -6.863 -1.161 1.067 144 HG1 THR 22 1HG THR 22 -6.553 0.166 -1.398 145 1HG2 THR 22 1HG2 THR 22 -5.074 0.882 -0.194 146 2HG2 THR 22 2HG2 THR 22 -4.390 -0.172 1.043 147 3HG2 THR 22 3HG2 THR 22 -5.773 0.853 1.425 148 H PHE 23 H PHE 23 -7.512 -1.672 -1.690 149 HA PHE 23 HA PHE 23 -8.385 -4.478 -1.801 150 1HB PHE 23 2HB PHE 23 -9.873 -2.462 -1.563 151 2HB PHE 23 1HB PHE 23 -9.422 -1.995 -3.204 152 HD1 PHE 23 1HD PHE 23 -9.917 -3.589 -5.117 153 HD2 PHE 23 2HD PHE 23 -11.525 -4.121 -1.170 154 HE1 PHE 23 1HE PHE 23 -11.647 -5.113 -6.028 155 HE2 PHE 23 2HE PHE 23 -13.257 -5.645 -2.081 156 HZ PHE 23 HZ PHE 23 -13.318 -6.141 -4.510 Start of MODEL 4 1 1H GLU 1 1HT GLU 1 2.981 15.710 6.917 2 2H GLU 1 2HT GLU 1 2.486 16.449 8.364 3 3H GLU 1 3HT GLU 1 2.696 14.765 8.296 4 HA GLU 1 HA GLU 1 4.678 16.864 8.636 5 1HB GLU 1 2HB GLU 1 4.469 13.904 9.285 6 2HB GLU 1 1HB GLU 1 5.653 15.025 9.960 7 1HG GLU 1 2HG GLU 1 4.182 15.565 11.573 8 2HG GLU 1 1HG GLU 1 3.097 16.205 10.337 9 H ASN 2 H ASN 2 5.610 17.261 6.563 10 HA ASN 2 HA ASN 2 6.937 16.805 4.655 11 1HB ASN 2 2HB ASN 2 7.873 14.991 6.871 12 2HB ASN 2 1HB ASN 2 8.663 14.938 5.293 13 1HD2 ASN 2 1HD2 ASN 2 9.248 16.220 8.189 14 2HD2 ASN 2 2HD2 ASN 2 9.899 17.729 7.763 15 H PHE 3 H PHE 3 4.802 15.942 3.682 16 HA PHE 3 HA PHE 3 4.357 13.077 3.561 17 1HB PHE 3 2HB PHE 3 3.343 15.577 2.265 18 2HB PHE 3 1HB PHE 3 2.969 14.038 1.491 19 HD1 PHE 3 1HD PHE 3 1.742 12.262 2.763 20 HD2 PHE 3 2HD PHE 3 2.308 16.223 4.327 21 HE1 PHE 3 1HE PHE 3 -0.050 11.862 4.429 22 HE2 PHE 3 2HE PHE 3 0.516 15.822 5.993 23 HZ PHE 3 HZ PHE 3 -0.662 13.640 6.045 24 H ALA 4 H ALA 4 6.068 11.899 2.679 25 HA ALA 4 HA ALA 4 6.676 12.364 -0.184 26 1HB ALA 4 1HB ALA 4 8.281 13.354 1.923 27 2HB ALA 4 2HB ALA 4 8.700 13.284 0.211 28 3HB ALA 4 3HB ALA 4 9.137 11.952 1.282 29 H GLY 5 H GLY 5 7.167 10.411 -1.211 30 1HA GLY 5 2HA GLY 5 8.343 8.132 0.000 31 2HA GLY 5 1HA GLY 5 6.593 7.947 0.111 32 H GLY 6 H GLY 6 5.398 7.580 -1.793 33 1HA GLY 6 2HA GLY 6 5.619 7.878 -4.374 34 2HA GLY 6 1HA GLY 6 7.068 6.894 -4.167 35 H CYS 7 H CYS 7 3.545 6.856 -3.635 36 HA CYS 7 HA CYS 7 3.645 3.866 -3.903 37 1HB CYS 7 2HB CYS 7 1.802 5.699 -2.338 38 2HB CYS 7 1HB CYS 7 1.572 3.957 -2.480 39 H ALA 8 H ALA 8 1.479 3.002 -4.781 40 HA ALA 8 HA ALA 8 0.799 4.492 -7.223 41 1HB ALA 8 1HB ALA 8 -0.832 2.192 -6.827 42 2HB ALA 8 2HB ALA 8 0.780 1.799 -6.228 43 3HB ALA 8 3HB ALA 8 0.566 2.351 -7.888 44 H THR 9 H THR 9 -1.830 4.010 -7.641 45 HA THR 9 HA THR 9 -3.287 6.046 -6.508 46 HB THR 9 HB THR 9 -4.298 4.861 -8.254 47 HG1 THR 9 1HG THR 9 -6.199 3.968 -7.347 48 1HG2 THR 9 1HG2 THR 9 -4.790 2.285 -7.773 49 2HG2 THR 9 2HG2 THR 9 -3.392 2.465 -6.713 50 3HG2 THR 9 3HG2 THR 9 -3.243 2.813 -8.435 51 H GLY 10 H GLY 10 -4.711 3.065 -5.414 52 1HA GLY 10 2HA GLY 10 -4.775 4.138 -2.672 53 2HA GLY 10 1HA GLY 10 -5.681 2.744 -3.259 54 H PHE 11 H PHE 11 -2.187 3.555 -3.123 55 HA PHE 11 HA PHE 11 -1.585 0.815 -2.212 56 1HB PHE 11 2HB PHE 11 -0.409 3.072 -3.682 57 2HB PHE 11 1HB PHE 11 0.696 2.308 -2.589 58 HD1 PHE 11 1HD PHE 11 2.033 0.636 -3.559 59 HD2 PHE 11 2HD PHE 11 -1.975 1.190 -4.994 60 HE1 PHE 11 1HE PHE 11 2.393 -1.141 -5.239 61 HE2 PHE 11 2HE PHE 11 -1.610 -0.594 -6.674 62 HZ PHE 11 HZ PHE 11 0.574 -1.755 -6.800 63 H MET 12 H MET 12 -1.388 0.574 0.023 64 HA MET 12 HA MET 12 -0.876 2.984 1.694 65 1HB MET 12 2HB MET 12 -2.805 1.441 2.100 66 2HB MET 12 1HB MET 12 -1.657 0.143 2.424 67 1HG MET 12 2HG MET 12 -0.714 2.153 4.047 68 2HG MET 12 1HG MET 12 -2.458 2.402 4.131 69 1HE MET 12 1HE MET 12 -3.983 0.626 4.049 70 2HE MET 12 2HE MET 12 -4.087 -0.370 5.499 71 3HE MET 12 3HE MET 12 -3.510 -1.077 3.993 72 H ARG 13 H ARG 13 1.119 3.304 2.571 73 HA ARG 13 HA ARG 13 3.416 1.785 1.991 74 1HB ARG 13 2HB ARG 13 2.965 4.162 3.044 75 2HB ARG 13 1HB ARG 13 3.112 3.292 4.572 76 1HG ARG 13 2HG ARG 13 5.299 4.160 3.936 77 2HG ARG 13 1HG ARG 13 5.313 2.401 3.804 78 1HD ARG 13 2HD ARG 13 5.873 2.568 1.619 79 2HD ARG 13 1HD ARG 13 4.398 3.505 1.308 80 HE ARG 13 HE ARG 13 5.712 5.464 1.381 81 1HH1 ARG 13 1HH2 ARG 13 7.952 3.146 1.265 82 2HH1 ARG 13 2HH2 ARG 13 9.112 3.877 2.323 83 1HH2 ARG 13 1HH1 ARG 13 6.918 6.299 3.488 84 2HH2 ARG 13 2HH1 ARG 13 8.528 5.664 3.580 85 H THR 14 H THR 14 4.183 -0.129 2.790 86 HA THR 14 HA THR 14 2.729 -1.435 5.028 87 HB THR 14 HB THR 14 3.935 -3.425 4.199 88 HG1 THR 14 1HG THR 14 5.845 -2.214 3.631 89 1HG2 THR 14 1HG2 THR 14 2.956 -3.512 1.968 90 2HG2 THR 14 2HG2 THR 14 2.847 -1.752 1.919 91 3HG2 THR 14 3HG2 THR 14 1.856 -2.667 3.056 92 H ALA 15 H ALA 15 3.791 -2.038 6.957 93 HA ALA 15 HA ALA 15 5.705 -0.456 8.155 94 1HB ALA 15 1HB ALA 15 4.504 -2.114 9.394 95 2HB ALA 15 2HB ALA 15 6.201 -2.581 9.505 96 3HB ALA 15 3HB ALA 15 5.128 -3.417 8.383 97 H ASP 16 H ASP 16 6.294 -3.032 5.825 98 HA ASP 16 HA ASP 16 9.136 -3.285 6.276 99 1HB ASP 16 2HB ASP 16 7.657 -4.939 5.144 100 2HB ASP 16 1HB ASP 16 7.441 -3.804 3.811 101 H GLY 17 H GLY 17 7.225 -0.840 4.820 102 1HA GLY 17 2HA GLY 17 8.129 1.285 4.124 103 2HA GLY 17 1HA GLY 17 9.683 0.500 3.836 104 H ARG 18 H ARG 18 6.453 -0.485 2.709 105 HA ARG 18 HA ARG 18 7.330 0.088 -0.097 106 1HB ARG 18 2HB ARG 18 6.121 -2.494 0.941 107 2HB ARG 18 1HB ARG 18 6.622 -2.177 -0.720 108 1HG ARG 18 2HG ARG 18 8.948 -1.656 0.294 109 2HG ARG 18 1HG ARG 18 8.350 -2.486 1.731 110 1HD ARG 18 2HD ARG 18 8.131 -4.549 0.603 111 2HD ARG 18 1HD ARG 18 8.141 -3.777 -0.994 112 HE ARG 18 HE ARG 18 10.555 -3.652 0.766 113 1HH1 ARG 18 1HH2 ARG 18 10.487 -2.339 -1.949 114 2HH1 ARG 18 2HH2 ARG 18 11.269 -3.530 -2.935 115 1HH2 ARG 18 1HH1 ARG 18 10.912 -6.077 -0.612 116 2HH2 ARG 18 2HH1 ARG 18 11.509 -5.644 -2.179 117 H CYS 19 H CYS 19 5.535 0.269 -1.597 118 HA CYS 19 HA CYS 19 3.032 1.234 -0.344 119 1HB CYS 19 2HB CYS 19 4.125 1.211 -3.172 120 2HB CYS 19 1HB CYS 19 2.709 2.112 -2.628 121 H LYS 20 H LYS 20 1.295 -0.150 -0.203 122 HA LYS 20 HA LYS 20 1.066 -2.349 -2.238 123 1HB LYS 20 2HB LYS 20 1.817 -2.903 0.180 124 2HB LYS 20 1HB LYS 20 0.157 -2.520 0.640 125 1HG LYS 20 2HG LYS 20 -0.692 -4.396 -0.349 126 2HG LYS 20 1HG LYS 20 0.457 -4.336 -1.685 127 1HD LYS 20 2HD LYS 20 1.158 -6.232 -0.492 128 2HD LYS 20 1HD LYS 20 2.225 -4.972 0.129 129 1HE LYS 20 2HE LYS 20 1.420 -5.284 2.221 130 2HE LYS 20 1HE LYS 20 -0.238 -5.005 1.652 131 1HZ LYS 20 1HZ LYS 20 0.115 -7.283 2.511 132 2HZ LYS 20 2HZ LYS 20 1.260 -7.545 1.283 133 3HZ LYS 20 3HZ LYS 20 -0.367 -7.257 0.885 134 HA PRO 21 HA PRO 21 -2.845 -0.366 -2.797 135 1HB PRO 21 2HB PRO 21 -3.867 -2.163 -4.597 136 2HB PRO 21 1HB PRO 21 -2.749 -0.861 -5.012 137 1HG PRO 21 2HG PRO 21 -2.249 -3.738 -4.710 138 2HG PRO 21 1HG PRO 21 -1.409 -2.562 -5.705 139 1HD PRO 21 2HD PRO 21 -0.496 -3.622 -3.297 140 2HD PRO 21 1HD PRO 21 0.129 -2.169 -4.094 141 H THR 22 H THR 22 -4.621 -0.474 -1.606 142 HA THR 22 HA THR 22 -5.198 -2.555 0.236 143 HB THR 22 HB THR 22 -7.148 -1.186 0.683 144 HG1 THR 22 1HG THR 22 -6.676 0.163 -1.753 145 1HG2 THR 22 1HG2 THR 22 -4.529 -0.069 0.237 146 2HG2 THR 22 2HG2 THR 22 -5.718 0.369 1.464 147 3HG2 THR 22 3HG2 THR 22 -5.754 1.149 -0.117 148 H PHE 23 H PHE 23 -7.870 -1.660 -1.832 149 HA PHE 23 HA PHE 23 -8.710 -4.411 -2.158 150 1HB PHE 23 2HB PHE 23 -9.539 -1.710 -3.226 151 2HB PHE 23 1HB PHE 23 -10.348 -3.184 -3.759 152 HD1 PHE 23 1HD PHE 23 -10.869 -0.592 -1.670 153 HD2 PHE 23 2HD PHE 23 -10.534 -4.869 -1.456 154 HE1 PHE 23 1HE PHE 23 -12.231 -0.595 0.404 155 HE2 PHE 23 2HE PHE 23 -11.894 -4.872 0.617 156 HZ PHE 23 HZ PHE 23 -12.743 -2.735 1.548 Start of MODEL 5 1 1H GLU 1 1HT GLU 1 17.871 14.889 3.507 2 2H GLU 1 2HT GLU 1 17.162 15.573 4.892 3 3H GLU 1 3HT GLU 1 16.591 15.988 3.346 4 HA GLU 1 HA GLU 1 16.402 13.226 3.473 5 1HB GLU 1 2HB GLU 1 15.717 14.709 6.017 6 2HB GLU 1 1HB GLU 1 14.935 13.182 5.607 7 1HG GLU 1 2HG GLU 1 17.928 13.375 5.489 8 2HG GLU 1 1HG GLU 1 17.135 13.171 7.052 9 H ASN 2 H ASN 2 14.076 15.399 5.026 10 HA ASN 2 HA ASN 2 12.010 16.251 4.248 11 1HB ASN 2 2HB ASN 2 13.901 16.769 2.354 12 2HB ASN 2 1HB ASN 2 12.766 15.797 1.415 13 1HD2 ASN 2 1HD2 ASN 2 10.516 16.606 1.241 14 2HD2 ASN 2 2HD2 ASN 2 10.173 18.245 1.516 15 H PHE 3 H PHE 3 10.011 15.294 3.794 16 HA PHE 3 HA PHE 3 9.796 12.456 3.658 17 1HB PHE 3 2HB PHE 3 8.171 14.581 4.190 18 2HB PHE 3 1HB PHE 3 7.575 14.109 2.598 19 HD1 PHE 3 1HD PHE 3 7.505 11.373 2.339 20 HD2 PHE 3 2HD PHE 3 7.060 13.605 5.982 21 HE1 PHE 3 1HE PHE 3 6.287 9.468 3.358 22 HE2 PHE 3 2HE PHE 3 5.842 11.700 7.001 23 HZ PHE 3 HZ PHE 3 5.455 9.631 5.688 24 H ALA 4 H ALA 4 9.556 11.056 1.917 25 HA ALA 4 HA ALA 4 9.319 12.205 -0.827 26 1HB ALA 4 1HB ALA 4 11.204 10.068 -0.875 27 2HB ALA 4 2HB ALA 4 11.675 11.148 0.437 28 3HB ALA 4 3HB ALA 4 11.506 11.775 -1.203 29 H GLY 5 H GLY 5 7.209 10.981 0.426 30 1HA GLY 5 2HA GLY 5 7.108 8.130 0.180 31 2HA GLY 5 1HA GLY 5 5.703 9.193 0.247 32 H GLY 6 H GLY 6 5.942 6.891 -1.452 33 1HA GLY 6 2HA GLY 6 5.227 8.129 -3.992 34 2HA GLY 6 1HA GLY 6 6.731 7.209 -4.077 35 H CYS 7 H CYS 7 3.260 6.975 -3.573 36 HA CYS 7 HA CYS 7 3.496 3.996 -3.853 37 1HB CYS 7 2HB CYS 7 1.566 5.738 -2.292 38 2HB CYS 7 1HB CYS 7 1.378 3.999 -2.479 39 H ALA 8 H ALA 8 1.545 3.000 -4.886 40 HA ALA 8 HA ALA 8 0.790 4.436 -7.304 41 1HB ALA 8 1HB ALA 8 0.601 2.277 -7.924 42 2HB ALA 8 2HB ALA 8 -0.789 2.100 -6.854 43 3HB ALA 8 3HB ALA 8 0.836 1.773 -6.252 44 H THR 9 H THR 9 -1.831 3.841 -7.732 45 HA THR 9 HA THR 9 -3.369 5.879 -6.736 46 HB THR 9 HB THR 9 -4.353 4.535 -8.377 47 HG1 THR 9 1HG THR 9 -6.157 4.651 -7.339 48 1HG2 THR 9 1HG2 THR 9 -3.141 2.547 -8.394 49 2HG2 THR 9 2HG2 THR 9 -4.705 1.986 -7.802 50 3HG2 THR 9 3HG2 THR 9 -3.382 2.266 -6.670 51 H GLY 10 H GLY 10 -4.619 2.903 -5.412 52 1HA GLY 10 2HA GLY 10 -4.650 4.172 -2.734 53 2HA GLY 10 1HA GLY 10 -5.609 2.773 -3.222 54 H PHE 11 H PHE 11 -2.104 3.541 -3.168 55 HA PHE 11 HA PHE 11 -1.511 0.813 -2.221 56 1HB PHE 11 2HB PHE 11 -0.346 3.042 -3.737 57 2HB PHE 11 1HB PHE 11 0.770 2.289 -2.644 58 HD1 PHE 11 1HD PHE 11 2.108 0.635 -3.627 59 HD2 PHE 11 2HD PHE 11 -1.936 1.122 -4.980 60 HE1 PHE 11 1HE PHE 11 2.455 -1.161 -5.290 61 HE2 PHE 11 2HE PHE 11 -1.588 -0.680 -6.644 62 HZ PHE 11 HZ PHE 11 0.608 -1.818 -6.804 63 H MET 12 H MET 12 -1.312 0.609 0.018 64 HA MET 12 HA MET 12 -0.739 3.040 1.641 65 1HB MET 12 2HB MET 12 -2.591 1.085 1.871 66 2HB MET 12 1HB MET 12 -1.304 0.377 2.846 67 1HG MET 12 2HG MET 12 -2.042 3.255 3.266 68 2HG MET 12 1HG MET 12 -3.054 1.993 3.968 69 1HE MET 12 1HE MET 12 -0.131 4.135 4.103 70 2HE MET 12 2HE MET 12 0.501 3.829 5.718 71 3HE MET 12 3HE MET 12 -1.177 4.325 5.516 72 H ARG 13 H ARG 13 1.231 3.302 2.623 73 HA ARG 13 HA ARG 13 3.505 1.737 1.991 74 1HB ARG 13 2HB ARG 13 3.027 4.127 3.126 75 2HB ARG 13 1HB ARG 13 3.378 3.199 4.586 76 1HG ARG 13 2HG ARG 13 5.446 4.180 3.712 77 2HG ARG 13 1HG ARG 13 5.503 2.424 3.553 78 1HD ARG 13 2HD ARG 13 5.733 2.598 1.309 79 2HD ARG 13 1HD ARG 13 4.271 3.598 1.204 80 HE ARG 13 HE ARG 13 5.643 5.573 1.579 81 1HH1 ARG 13 1HH1 ARG 13 7.139 3.725 -0.466 82 2HH1 ARG 13 2HH1 ARG 13 8.768 3.958 0.075 83 1HH2 ARG 13 1HH2 ARG 13 7.843 5.395 3.092 84 2HH2 ARG 13 2HH2 ARG 13 9.167 4.904 2.088 85 H THR 14 H THR 14 4.123 -0.252 2.731 86 HA THR 14 HA THR 14 2.676 -1.481 4.998 87 HB THR 14 HB THR 14 3.750 -3.509 4.180 88 HG1 THR 14 1HG THR 14 5.796 -2.614 3.780 89 1HG2 THR 14 1HG2 THR 14 3.201 -3.228 1.652 90 2HG2 THR 14 2HG2 THR 14 2.683 -1.605 2.109 91 3HG2 THR 14 3HG2 THR 14 1.900 -3.014 2.823 92 H ALA 15 H ALA 15 3.753 -2.238 6.887 93 HA ALA 15 HA ALA 15 5.607 -0.681 8.197 94 1HB ALA 15 1HB ALA 15 4.734 -3.514 8.271 95 2HB ALA 15 2HB ALA 15 4.735 -2.306 9.556 96 3HB ALA 15 3HB ALA 15 6.225 -3.155 9.143 97 H ASP 16 H ASP 16 6.306 -3.135 5.758 98 HA ASP 16 HA ASP 16 9.152 -3.292 6.235 99 1HB ASP 16 2HB ASP 16 7.155 -4.444 4.579 100 2HB ASP 16 1HB ASP 16 8.387 -3.790 3.498 101 H GLY 17 H GLY 17 7.151 -0.896 4.806 102 1HA GLY 17 2HA GLY 17 7.972 1.293 4.202 103 2HA GLY 17 1HA GLY 17 9.563 0.584 3.912 104 H ARG 18 H ARG 18 6.389 -0.497 2.716 105 HA ARG 18 HA ARG 18 7.301 0.156 -0.064 106 1HB ARG 18 2HB ARG 18 6.008 -2.437 0.811 107 2HB ARG 18 1HB ARG 18 6.753 -2.086 -0.748 108 1HG ARG 18 2HG ARG 18 8.947 -1.879 0.301 109 2HG ARG 18 1HG ARG 18 8.233 -2.106 1.899 110 1HD ARG 18 2HD ARG 18 8.899 -4.290 1.477 111 2HD ARG 18 1HD ARG 18 7.298 -4.341 0.713 112 HE ARG 18 HE ARG 18 9.098 -3.308 -1.209 113 1HH1 ARG 18 1HH2 ARG 18 11.050 -5.251 -0.248 114 2HH1 ARG 18 2HH2 ARG 18 10.619 -6.707 -1.079 115 1HH2 ARG 18 1HH1 ARG 18 7.446 -5.596 -1.930 116 2HH2 ARG 18 2HH1 ARG 18 8.577 -6.904 -2.031 117 H CYS 19 H CYS 19 5.537 0.402 -1.583 118 HA CYS 19 HA CYS 19 3.017 1.312 -0.343 119 1HB CYS 19 2HB CYS 19 4.162 1.326 -3.149 120 2HB CYS 19 1HB CYS 19 2.672 2.141 -2.672 121 H LYS 20 H LYS 20 1.388 -0.182 -0.100 122 HA LYS 20 HA LYS 20 1.130 -2.330 -2.182 123 1HB LYS 20 2HB LYS 20 1.862 -2.786 0.316 124 2HB LYS 20 1HB LYS 20 0.138 -2.598 0.642 125 1HG LYS 20 2HG LYS 20 -0.429 -4.513 -0.495 126 2HG LYS 20 1HG LYS 20 0.892 -4.342 -1.652 127 1HD LYS 20 2HD LYS 20 2.462 -5.292 -0.199 128 2HD LYS 20 1HD LYS 20 1.495 -4.938 1.233 129 1HE LYS 20 2HE LYS 20 -0.238 -6.571 -0.030 130 2HE LYS 20 1HE LYS 20 1.283 -7.225 -0.668 131 1HZ LYS 20 1HZ LYS 20 0.330 -7.905 1.710 132 2HZ LYS 20 2HZ LYS 20 1.238 -6.542 2.163 133 3HZ LYS 20 3HZ LYS 20 1.991 -7.845 1.374 134 HA PRO 21 HA PRO 21 -2.787 -0.372 -2.746 135 1HB PRO 21 2HB PRO 21 -3.820 -2.205 -4.507 136 2HB PRO 21 1HB PRO 21 -2.713 -0.904 -4.955 137 1HG PRO 21 2HG PRO 21 -2.189 -3.774 -4.592 138 2HG PRO 21 1HG PRO 21 -1.381 -2.617 -5.637 139 1HD PRO 21 2HD PRO 21 -0.390 -3.599 -3.238 140 2HD PRO 21 1HD PRO 21 0.171 -2.134 -4.059 141 H THR 22 H THR 22 -4.547 -0.464 -1.537 142 HA THR 22 HA THR 22 -5.092 -2.746 0.191 143 HB THR 22 HB THR 22 -6.555 -1.203 1.243 144 HG1 THR 22 1HG THR 22 -6.604 0.409 -1.067 145 1HG2 THR 22 1HG2 THR 22 -4.011 -0.394 0.595 146 2HG2 THR 22 2HG2 THR 22 -5.081 0.474 1.696 147 3HG2 THR 22 3HG2 THR 22 -4.975 0.960 0.004 148 H PHE 23 H PHE 23 -6.140 -1.741 -2.936 149 HA PHE 23 HA PHE 23 -8.514 -3.569 -2.774 150 1HB PHE 23 2HB PHE 23 -7.987 -0.904 -3.888 151 2HB PHE 23 1HB PHE 23 -8.780 -1.986 -5.033 152 HD1 PHE 23 1HD PHE 23 -11.088 -1.701 -5.058 153 HD2 PHE 23 2HD PHE 23 -8.991 -1.462 -1.318 154 HE1 PHE 23 1HE PHE 23 -13.241 -1.383 -3.872 155 HE2 PHE 23 2HE PHE 23 -11.145 -1.144 -0.131 156 HZ PHE 23 HZ PHE 23 -13.270 -1.104 -1.408 Start of MODEL 6 1 1H GLU 1 1HT GLU 1 7.794 12.792 6.622 2 2H GLU 1 2HT GLU 1 7.499 11.490 7.674 3 3H GLU 1 3HT GLU 1 6.965 11.422 6.062 4 HA GLU 1 HA GLU 1 9.791 11.394 6.997 5 1HB GLU 1 2HB GLU 1 7.823 9.416 5.826 6 2HB GLU 1 1HB GLU 1 9.562 9.121 5.805 7 1HG GLU 1 2HG GLU 1 9.160 8.173 7.843 8 2HG GLU 1 1HG GLU 1 9.226 9.845 8.403 9 H ASN 2 H ASN 2 9.737 13.453 5.486 10 HA ASN 2 HA ASN 2 9.358 13.109 2.648 11 1HB ASN 2 2HB ASN 2 9.745 15.167 4.431 12 2HB ASN 2 1HB ASN 2 11.295 15.127 3.589 13 1HD2 ASN 2 1HD2 ASN 2 7.807 14.812 2.670 14 2HD2 ASN 2 2HD2 ASN 2 7.930 15.819 1.309 15 H PHE 3 H PHE 3 10.678 10.915 2.802 16 HA PHE 3 HA PHE 3 13.417 11.511 1.805 17 1HB PHE 3 2HB PHE 3 12.672 10.328 4.376 18 2HB PHE 3 1HB PHE 3 13.747 9.283 3.448 19 HD1 PHE 3 1HD PHE 3 14.099 11.227 6.043 20 HD2 PHE 3 2HD PHE 3 15.300 11.322 1.919 21 HE1 PHE 3 1HE PHE 3 16.023 12.675 6.637 22 HE2 PHE 3 2HE PHE 3 17.224 12.770 2.514 23 HZ PHE 3 HZ PHE 3 17.585 13.447 4.873 24 H ALA 4 H ALA 4 12.807 10.731 -0.268 25 HA ALA 4 HA ALA 4 12.255 9.119 -1.914 26 1HB ALA 4 1HB ALA 4 13.885 7.559 -1.723 27 2HB ALA 4 2HB ALA 4 13.122 6.855 -0.298 28 3HB ALA 4 3HB ALA 4 14.221 8.223 -0.124 29 H GLY 5 H GLY 5 9.969 9.075 -1.915 30 1HA GLY 5 2HA GLY 5 8.763 6.737 -0.567 31 2HA GLY 5 1HA GLY 5 8.080 8.312 -0.162 32 H GLY 6 H GLY 6 6.061 7.918 -1.161 33 1HA GLY 6 2HA GLY 6 4.771 8.503 -3.133 34 2HA GLY 6 1HA GLY 6 6.147 8.035 -4.132 35 H CYS 7 H CYS 7 3.164 7.108 -3.765 36 HA CYS 7 HA CYS 7 3.822 4.201 -4.023 37 1HB CYS 7 2HB CYS 7 1.732 5.537 -2.278 38 2HB CYS 7 1HB CYS 7 1.747 3.806 -2.616 39 H ALA 8 H ALA 8 1.589 3.077 -4.754 40 HA ALA 8 HA ALA 8 0.800 4.428 -7.234 41 1HB ALA 8 1HB ALA 8 0.633 2.253 -7.794 42 2HB ALA 8 2HB ALA 8 -0.747 2.100 -6.709 43 3HB ALA 8 3HB ALA 8 0.884 1.786 -6.113 44 H THR 9 H THR 9 -1.803 3.916 -7.616 45 HA THR 9 HA THR 9 -3.286 5.943 -6.495 46 HB THR 9 HB THR 9 -4.269 4.743 -8.247 47 HG1 THR 9 1HG THR 9 -5.940 5.114 -6.916 48 1HG2 THR 9 1HG2 THR 9 -4.730 2.119 -7.463 49 2HG2 THR 9 2HG2 THR 9 -3.115 2.455 -6.840 50 3HG2 THR 9 3HG2 THR 9 -3.457 2.658 -8.558 51 H GLY 10 H GLY 10 -4.713 2.970 -5.403 52 1HA GLY 10 2HA GLY 10 -4.810 4.050 -2.668 53 2HA GLY 10 1HA GLY 10 -5.679 2.631 -3.253 54 H PHE 11 H PHE 11 -2.199 3.498 -3.120 55 HA PHE 11 HA PHE 11 -1.563 0.792 -2.135 56 1HB PHE 11 2HB PHE 11 -0.418 3.029 -3.664 57 2HB PHE 11 1HB PHE 11 0.699 2.272 -2.575 58 HD1 PHE 11 1HD PHE 11 -2.031 1.084 -4.875 59 HD2 PHE 11 2HD PHE 11 2.043 0.641 -3.596 60 HE1 PHE 11 1HE PHE 11 -1.689 -0.705 -6.552 61 HE2 PHE 11 2HE PHE 11 2.376 -1.154 -5.261 62 HZ PHE 11 HZ PHE 11 0.513 -1.823 -6.749 63 H MET 12 H MET 12 -1.446 0.650 0.121 64 HA MET 12 HA MET 12 -0.843 3.114 1.682 65 1HB MET 12 2HB MET 12 -2.838 1.592 2.099 66 2HB MET 12 1HB MET 12 -1.690 0.359 2.625 67 1HG MET 12 2HG MET 12 -0.935 1.702 4.450 68 2HG MET 12 1HG MET 12 -1.735 3.139 3.817 69 1HE MET 12 1HE MET 12 -4.436 3.535 5.785 70 2HE MET 12 2HE MET 12 -2.765 3.920 5.380 71 3HE MET 12 3HE MET 12 -3.120 2.983 6.830 72 H ARG 13 H ARG 13 1.271 3.413 2.221 73 HA ARG 13 HA ARG 13 3.452 1.769 1.828 74 1HB ARG 13 2HB ARG 13 3.301 4.165 2.682 75 2HB ARG 13 1HB ARG 13 3.045 3.485 4.290 76 1HG ARG 13 2HG ARG 13 5.327 3.618 4.384 77 2HG ARG 13 1HG ARG 13 5.222 2.070 3.542 78 1HD ARG 13 2HD ARG 13 6.723 3.368 2.220 79 2HD ARG 13 1HD ARG 13 5.172 3.492 1.368 80 HE ARG 13 HE ARG 13 5.292 5.796 1.837 81 1HH1 ARG 13 1HH1 ARG 13 8.003 4.904 3.311 82 2HH1 ARG 13 2HH1 ARG 13 7.817 5.837 4.759 83 1HH2 ARG 13 1HH2 ARG 13 4.487 6.596 4.159 84 2HH2 ARG 13 2HH2 ARG 13 5.827 6.794 5.240 85 H THR 14 H THR 14 4.073 -0.197 2.642 86 HA THR 14 HA THR 14 2.578 -1.343 4.932 87 HB THR 14 HB THR 14 3.559 -3.417 4.156 88 HG1 THR 14 1HG THR 14 5.403 -3.439 3.162 89 1HG2 THR 14 1HG2 THR 14 2.801 -1.572 1.878 90 2HG2 THR 14 2HG2 THR 14 1.732 -2.651 2.775 91 3HG2 THR 14 3HG2 THR 14 2.969 -3.320 1.710 92 H ALA 15 H ALA 15 3.601 -1.957 6.881 93 HA ALA 15 HA ALA 15 5.582 -0.428 8.047 94 1HB ALA 15 1HB ALA 15 4.108 -2.210 9.067 95 2HB ALA 15 2HB ALA 15 5.774 -2.245 9.642 96 3HB ALA 15 3HB ALA 15 5.232 -3.416 8.439 97 H ASP 16 H ASP 16 6.040 -3.033 5.738 98 HA ASP 16 HA ASP 16 8.856 -3.473 6.223 99 1HB ASP 16 2HB ASP 16 6.767 -4.150 4.229 100 2HB ASP 16 1HB ASP 16 8.425 -4.187 3.627 101 H GLY 17 H GLY 17 7.162 -0.844 4.893 102 1HA GLY 17 2HA GLY 17 8.171 1.203 4.179 103 2HA GLY 17 1HA GLY 17 9.692 0.342 3.940 104 H ARG 18 H ARG 18 6.456 -0.451 2.665 105 HA ARG 18 HA ARG 18 7.454 0.171 -0.083 106 1HB ARG 18 2HB ARG 18 6.466 -2.465 1.015 107 2HB ARG 18 1HB ARG 18 6.458 -2.117 -0.714 108 1HG ARG 18 2HG ARG 18 8.805 -1.946 -0.818 109 2HG ARG 18 1HG ARG 18 8.956 -1.718 0.925 110 1HD ARG 18 2HD ARG 18 9.339 -3.947 1.094 111 2HD ARG 18 1HD ARG 18 7.659 -4.211 0.588 112 HE ARG 18 HE ARG 18 9.975 -4.036 -1.299 113 1HH1 ARG 18 1HH1 ARG 18 6.633 -3.909 -1.255 114 2HH1 ARG 18 2HH1 ARG 18 6.386 -5.212 -2.368 115 1HH2 ARG 18 1HH2 ARG 18 9.722 -6.155 -2.417 116 2HH2 ARG 18 2HH2 ARG 18 8.134 -6.481 -3.028 117 H CYS 19 H CYS 19 5.692 0.293 -1.663 118 HA CYS 19 HA CYS 19 3.179 1.315 -0.488 119 1HB CYS 19 2HB CYS 19 4.319 1.171 -3.294 120 2HB CYS 19 1HB CYS 19 2.881 2.080 -2.828 121 H LYS 20 H LYS 20 1.467 -0.091 -0.267 122 HA LYS 20 HA LYS 20 1.194 -2.289 -2.290 123 1HB LYS 20 2HB LYS 20 2.051 -2.802 0.136 124 2HB LYS 20 1HB LYS 20 0.363 -2.564 0.591 125 1HG LYS 20 2HG LYS 20 -0.376 -4.385 -0.687 126 2HG LYS 20 1HG LYS 20 1.062 -4.372 -1.710 127 1HD LYS 20 2HD LYS 20 1.870 -6.011 -0.384 128 2HD LYS 20 1HD LYS 20 2.073 -4.774 0.856 129 1HE LYS 20 2HE LYS 20 -0.652 -5.444 0.973 130 2HE LYS 20 1HE LYS 20 0.197 -6.992 0.800 131 1HZ LYS 20 1HZ LYS 20 0.406 -4.990 2.917 132 2HZ LYS 20 2HZ LYS 20 1.839 -5.779 2.459 133 3HZ LYS 20 3HZ LYS 20 0.510 -6.679 3.014 134 HA PRO 21 HA PRO 21 -2.783 -0.421 -2.648 135 1HB PRO 21 2HB PRO 21 -3.864 -2.266 -4.361 136 2HB PRO 21 1HB PRO 21 -2.789 -0.957 -4.859 137 1HG PRO 21 2HG PRO 21 -2.233 -3.818 -4.545 138 2HG PRO 21 1HG PRO 21 -1.450 -2.641 -5.582 139 1HD PRO 21 2HD PRO 21 -0.440 -3.669 -3.189 140 2HD PRO 21 1HD PRO 21 0.162 -2.242 -4.048 141 H THR 22 H THR 22 -4.666 -0.597 -1.574 142 HA THR 22 HA THR 22 -5.026 -2.827 0.290 143 HB THR 22 HB THR 22 -6.565 -1.332 1.301 144 HG1 THR 22 1HG THR 22 -6.717 0.212 -1.047 145 1HG2 THR 22 1HG2 THR 22 -5.203 0.935 0.082 146 2HG2 THR 22 2HG2 THR 22 -4.075 -0.368 0.454 147 3HG2 THR 22 3HG2 THR 22 -5.082 0.318 1.730 148 H PHE 23 H PHE 23 -5.321 -3.678 -2.446 149 HA PHE 23 HA PHE 23 -8.239 -4.368 -2.457 150 1HB PHE 23 2HB PHE 23 -7.225 -2.603 -4.150 151 2HB PHE 23 1HB PHE 23 -6.650 -4.046 -4.984 152 HD1 PHE 23 1HD PHE 23 -9.002 -1.823 -5.503 153 HD2 PHE 23 2HD PHE 23 -8.829 -5.969 -4.392 154 HE1 PHE 23 1HE PHE 23 -11.263 -2.174 -6.460 155 HE2 PHE 23 2HE PHE 23 -11.090 -6.319 -5.349 156 HZ PHE 23 HZ PHE 23 -12.307 -4.422 -6.382 Start of MODEL 7 1 1H GLU 1 1HT GLU 1 9.506 15.453 0.232 2 2H GLU 1 2HT GLU 1 8.698 15.613 1.717 3 3H GLU 1 3HT GLU 1 9.914 14.442 1.530 4 HA GLU 1 HA GLU 1 10.165 17.335 1.939 5 1HB GLU 1 2HB GLU 1 11.031 14.726 3.012 6 2HB GLU 1 1HB GLU 1 12.298 15.953 2.995 7 1HG GLU 1 2HG GLU 1 11.267 17.225 4.580 8 2HG GLU 1 1HG GLU 1 9.657 16.893 3.940 9 H ASN 2 H ASN 2 12.515 14.796 1.055 10 HA ASN 2 HA ASN 2 13.657 16.695 -0.968 11 1HB ASN 2 2HB ASN 2 14.771 15.538 1.280 12 2HB ASN 2 1HB ASN 2 15.301 14.450 -0.004 13 1HD2 ASN 2 1HD2 ASN 2 17.391 15.769 1.022 14 2HD2 ASN 2 2HD2 ASN 2 17.867 17.087 0.065 15 H PHE 3 H PHE 3 11.811 15.562 -2.311 16 HA PHE 3 HA PHE 3 11.300 14.095 -4.093 17 1HB PHE 3 2HB PHE 3 14.008 14.706 -4.124 18 2HB PHE 3 1HB PHE 3 13.995 12.945 -4.217 19 HD1 PHE 3 1HD PHE 3 12.298 15.945 -5.696 20 HD2 PHE 3 2HD PHE 3 13.652 11.913 -6.286 21 HE1 PHE 3 1HE PHE 3 11.648 16.078 -8.085 22 HE2 PHE 3 2HE PHE 3 13.003 12.043 -8.676 23 HZ PHE 3 HZ PHE 3 11.999 14.126 -9.575 24 H ALA 4 H ALA 4 11.322 11.679 -4.648 25 HA ALA 4 HA ALA 4 11.067 9.416 -3.999 26 1HB ALA 4 1HB ALA 4 12.807 8.648 -2.703 27 2HB ALA 4 2HB ALA 4 12.572 9.894 -1.477 28 3HB ALA 4 3HB ALA 4 13.422 10.279 -2.974 29 H GLY 5 H GLY 5 9.774 8.168 -2.472 30 1HA GLY 5 2HA GLY 5 8.473 7.970 -0.428 31 2HA GLY 5 1HA GLY 5 8.508 9.727 -0.275 32 H GLY 6 H GLY 6 7.152 7.092 -2.245 33 1HA GLY 6 2HA GLY 6 4.587 8.448 -2.388 34 2HA GLY 6 1HA GLY 6 5.440 8.480 -3.933 35 H CYS 7 H CYS 7 3.052 7.119 -3.818 36 HA CYS 7 HA CYS 7 3.960 4.310 -4.223 37 1HB CYS 7 2HB CYS 7 1.683 5.245 -2.449 38 2HB CYS 7 1HB CYS 7 1.978 3.562 -2.878 39 H ALA 8 H ALA 8 1.351 3.264 -4.644 40 HA ALA 8 HA ALA 8 0.687 4.572 -7.227 41 1HB ALA 8 1HB ALA 8 0.583 2.400 -7.816 42 2HB ALA 8 2HB ALA 8 -0.830 2.223 -6.776 43 3HB ALA 8 3HB ALA 8 0.783 1.910 -6.135 44 H THR 9 H THR 9 -1.915 4.023 -7.612 45 HA THR 9 HA THR 9 -3.439 6.005 -6.494 46 HB THR 9 HB THR 9 -4.436 4.746 -8.193 47 HG1 THR 9 1HG THR 9 -6.111 3.411 -6.876 48 1HG2 THR 9 1HG2 THR 9 -3.243 2.483 -6.724 49 2HG2 THR 9 2HG2 THR 9 -3.462 2.710 -8.459 50 3HG2 THR 9 3HG2 THR 9 -4.801 2.130 -7.470 51 H GLY 10 H GLY 10 -4.715 2.989 -5.310 52 1HA GLY 10 2HA GLY 10 -4.736 4.128 -2.581 53 2HA GLY 10 1HA GLY 10 -5.675 2.738 -3.126 54 H PHE 11 H PHE 11 -2.174 3.528 -3.052 55 HA PHE 11 HA PHE 11 -1.568 0.784 -2.153 56 1HB PHE 11 2HB PHE 11 -0.402 3.053 -3.621 57 2HB PHE 11 1HB PHE 11 0.710 2.256 -2.557 58 HD1 PHE 11 1HD PHE 11 -1.999 1.225 -4.953 59 HD2 PHE 11 2HD PHE 11 2.010 0.579 -3.565 60 HE1 PHE 11 1HE PHE 11 -1.669 -0.512 -6.686 61 HE2 PHE 11 2HE PHE 11 2.331 -1.164 -5.285 62 HZ PHE 11 HZ PHE 11 0.495 -1.708 -6.854 63 H MET 12 H MET 12 -1.358 0.556 0.092 64 HA MET 12 HA MET 12 -0.801 2.978 1.734 65 1HB MET 12 2HB MET 12 -2.692 1.162 2.010 66 2HB MET 12 1HB MET 12 -1.412 0.227 2.782 67 1HG MET 12 2HG MET 12 -2.083 1.355 4.652 68 2HG MET 12 1HG MET 12 -1.053 2.629 3.999 69 1HE MET 12 1HE MET 12 -5.468 2.109 3.054 70 2HE MET 12 2HE MET 12 -4.978 1.653 4.684 71 3HE MET 12 3HE MET 12 -4.207 0.891 3.294 72 H ARG 13 H ARG 13 1.290 3.318 2.349 73 HA ARG 13 HA ARG 13 3.504 1.686 1.847 74 1HB ARG 13 2HB ARG 13 2.909 4.110 3.108 75 2HB ARG 13 1HB ARG 13 3.708 3.157 4.359 76 1HG ARG 13 2HG ARG 13 5.590 3.996 3.344 77 2HG ARG 13 1HG ARG 13 5.345 2.597 2.298 78 1HD ARG 13 2HD ARG 13 5.297 4.097 0.582 79 2HD ARG 13 1HD ARG 13 3.687 4.548 1.180 80 HE ARG 13 HE ARG 13 6.204 5.875 2.122 81 1HH1 ARG 13 1HH1 ARG 13 3.984 6.768 0.007 82 2HH1 ARG 13 2HH1 ARG 13 3.236 8.025 0.934 83 1HH2 ARG 13 1HH2 ARG 13 4.757 7.098 3.910 84 2HH2 ARG 13 2HH2 ARG 13 3.673 8.211 3.143 85 H THR 14 H THR 14 4.180 -0.235 2.714 86 HA THR 14 HA THR 14 2.733 -1.368 5.031 87 HB THR 14 HB THR 14 3.789 -3.419 4.305 88 HG1 THR 14 1HG THR 14 5.498 -3.401 2.893 89 1HG2 THR 14 1HG2 THR 14 3.264 -1.802 1.802 90 2HG2 THR 14 2HG2 THR 14 1.983 -2.417 2.846 91 3HG2 THR 14 3HG2 THR 14 3.060 -3.540 2.016 92 H ALA 15 H ALA 15 3.758 -1.879 7.007 93 HA ALA 15 HA ALA 15 5.661 -0.235 8.147 94 1HB ALA 15 1HB ALA 15 6.151 -2.693 9.318 95 2HB ALA 15 2HB ALA 15 4.563 -2.924 8.586 96 3HB ALA 15 3HB ALA 15 4.819 -1.617 9.743 97 H ASP 16 H ASP 16 6.258 -2.979 6.018 98 HA ASP 16 HA ASP 16 9.091 -3.219 6.537 99 1HB ASP 16 2HB ASP 16 7.057 -4.469 5.022 100 2HB ASP 16 1HB ASP 16 8.285 -3.967 3.859 101 H GLY 17 H GLY 17 7.219 -0.885 4.864 102 1HA GLY 17 2HA GLY 17 8.164 1.184 4.053 103 2HA GLY 17 1HA GLY 17 9.705 0.356 3.822 104 H ARG 18 H ARG 18 6.411 -0.495 2.713 105 HA ARG 18 HA ARG 18 7.369 -0.180 -0.103 106 1HB ARG 18 2HB ARG 18 5.987 -2.618 1.050 107 2HB ARG 18 1HB ARG 18 6.564 -2.430 -0.606 108 1HG ARG 18 2HG ARG 18 8.354 -2.288 1.836 109 2HG ARG 18 1HG ARG 18 8.130 -3.740 0.859 110 1HD ARG 18 2HD ARG 18 9.306 -2.876 -0.944 111 2HD ARG 18 1HD ARG 18 8.883 -1.200 -0.545 112 HE ARG 18 HE ARG 18 10.440 -2.296 1.589 113 1HH1 ARG 18 1HH1 ARG 18 11.017 -2.177 -1.745 114 2HH1 ARG 18 2HH1 ARG 18 12.518 -1.321 -1.619 115 1HH2 ARG 18 1HH2 ARG 18 12.229 -0.785 1.795 116 2HH2 ARG 18 2HH2 ARG 18 13.204 -0.533 0.386 117 H CYS 19 H CYS 19 5.641 0.074 -1.628 118 HA CYS 19 HA CYS 19 3.145 1.173 -0.473 119 1HB CYS 19 2HB CYS 19 4.315 1.020 -3.269 120 2HB CYS 19 1HB CYS 19 2.900 1.964 -2.811 121 H LYS 20 H LYS 20 1.355 -0.147 -0.333 122 HA LYS 20 HA LYS 20 1.078 -2.371 -2.329 123 1HB LYS 20 2HB LYS 20 1.448 -2.434 0.528 124 2HB LYS 20 1HB LYS 20 -0.140 -3.096 0.132 125 1HG LYS 20 2HG LYS 20 1.049 -4.485 -1.660 126 2HG LYS 20 1HG LYS 20 2.558 -4.009 -0.880 127 1HD LYS 20 2HD LYS 20 1.894 -5.030 1.200 128 2HD LYS 20 1HD LYS 20 0.262 -5.318 0.597 129 1HE LYS 20 2HE LYS 20 1.005 -6.997 -0.929 130 2HE LYS 20 1HE LYS 20 2.704 -6.519 -0.738 131 1HZ LYS 20 1HZ LYS 20 2.859 -7.501 1.278 132 2HZ LYS 20 2HZ LYS 20 1.603 -8.477 0.676 133 3HZ LYS 20 3HZ LYS 20 1.251 -7.166 1.700 134 HA PRO 21 HA PRO 21 -2.841 -0.374 -2.772 135 1HB PRO 21 2HB PRO 21 -3.898 -2.142 -4.581 136 2HB PRO 21 1HB PRO 21 -2.784 -0.837 -4.999 137 1HG PRO 21 2HG PRO 21 -2.293 -3.718 -4.768 138 2HG PRO 21 1HG PRO 21 -1.451 -2.518 -5.735 139 1HD PRO 21 2HD PRO 21 -0.548 -3.654 -3.343 140 2HD PRO 21 1HD PRO 21 0.115 -2.215 -4.138 141 H THR 22 H THR 22 -4.780 -0.566 -1.789 142 HA THR 22 HA THR 22 -5.245 -2.830 -0.002 143 HB THR 22 HB THR 22 -6.903 -1.367 0.902 144 HG1 THR 22 1HG THR 22 -6.792 0.253 -1.398 145 1HG2 THR 22 1HG2 THR 22 -5.624 0.498 1.388 146 2HG2 THR 22 2HG2 THR 22 -5.154 0.742 -0.295 147 3HG2 THR 22 3HG2 THR 22 -4.376 -0.517 0.664 148 H PHE 23 H PHE 23 -6.665 -1.553 -2.986 149 HA PHE 23 HA PHE 23 -8.815 -3.581 -2.981 150 1HB PHE 23 2HB PHE 23 -7.986 -1.183 -4.575 151 2HB PHE 23 1HB PHE 23 -9.064 -2.355 -5.332 152 HD1 PHE 23 1HD PHE 23 -11.091 -3.154 -3.822 153 HD2 PHE 23 2HD PHE 23 -8.917 0.508 -3.262 154 HE1 PHE 23 1HE PHE 23 -13.007 -2.208 -2.563 155 HE2 PHE 23 2HE PHE 23 -10.832 1.454 -2.003 156 HZ PHE 23 HZ PHE 23 -12.878 0.096 -1.654 Start of MODEL 8 1 1H GLU 1 1HT GLU 1 13.205 8.867 -12.791 2 2H GLU 1 2HT GLU 1 13.052 10.142 -11.679 3 3H GLU 1 3HT GLU 1 11.672 9.312 -12.221 4 HA GLU 1 HA GLU 1 12.712 7.237 -11.195 5 1HB GLU 1 2HB GLU 1 14.539 9.486 -10.517 6 2HB GLU 1 1HB GLU 1 14.231 8.321 -9.229 7 1HG GLU 1 2HG GLU 1 14.627 6.685 -11.411 8 2HG GLU 1 1HG GLU 1 15.766 7.997 -11.714 9 H ASN 2 H ASN 2 12.304 10.457 -9.661 10 HA ASN 2 HA ASN 2 10.692 11.186 -8.089 11 1HB ASN 2 2HB ASN 2 9.402 9.654 -9.897 12 2HB ASN 2 1HB ASN 2 9.134 8.671 -8.457 13 1HD2 ASN 2 1HD2 ASN 2 7.549 10.909 -10.193 14 2HD2 ASN 2 2HD2 ASN 2 6.744 11.759 -8.964 15 H PHE 3 H PHE 3 10.729 11.010 -5.863 16 HA PHE 3 HA PHE 3 12.335 9.241 -4.437 17 1HB PHE 3 2HB PHE 3 10.021 11.011 -3.898 18 2HB PHE 3 1HB PHE 3 10.350 9.807 -2.652 19 HD1 PHE 3 1HD PHE 3 12.128 10.102 -1.128 20 HD2 PHE 3 2HD PHE 3 11.975 12.469 -4.709 21 HE1 PHE 3 1HE PHE 3 14.024 11.473 -0.303 22 HE2 PHE 3 2HE PHE 3 13.871 13.839 -3.884 23 HZ PHE 3 HZ PHE 3 14.895 13.340 -1.681 24 H ALA 4 H ALA 4 12.222 7.044 -4.237 25 HA ALA 4 HA ALA 4 10.149 5.369 -5.137 26 1HB ALA 4 1HB ALA 4 12.344 4.527 -4.671 27 2HB ALA 4 2HB ALA 4 11.269 3.730 -3.522 28 3HB ALA 4 3HB ALA 4 12.271 5.083 -2.998 29 H GLY 5 H GLY 5 10.303 7.276 -2.242 30 1HA GLY 5 2HA GLY 5 8.628 5.799 -0.500 31 2HA GLY 5 1HA GLY 5 8.759 7.558 -0.497 32 H GLY 6 H GLY 6 7.821 7.905 -3.227 33 1HA GLY 6 2HA GLY 6 5.082 8.284 -2.850 34 2HA GLY 6 1HA GLY 6 5.809 8.049 -4.440 35 H CYS 7 H CYS 7 3.231 7.069 -3.782 36 HA CYS 7 HA CYS 7 3.727 4.118 -3.956 37 1HB CYS 7 2HB CYS 7 1.681 5.673 -2.346 38 2HB CYS 7 1HB CYS 7 1.589 3.931 -2.596 39 H ALA 8 H ALA 8 1.520 3.067 -4.761 40 HA ALA 8 HA ALA 8 0.829 4.418 -7.277 41 1HB ALA 8 1HB ALA 8 0.657 2.248 -7.854 42 2HB ALA 8 2HB ALA 8 -0.733 2.084 -6.783 43 3HB ALA 8 3HB ALA 8 0.894 1.776 -6.173 44 H THR 9 H THR 9 -1.779 3.866 -7.719 45 HA THR 9 HA THR 9 -3.309 5.901 -6.703 46 HB THR 9 HB THR 9 -4.268 4.589 -8.390 47 HG1 THR 9 1HG THR 9 -6.100 3.507 -7.311 48 1HG2 THR 9 1HG2 THR 9 -4.699 2.027 -7.726 49 2HG2 THR 9 2HG2 THR 9 -3.278 2.325 -6.725 50 3HG2 THR 9 3HG2 THR 9 -3.192 2.559 -8.470 51 H GLY 10 H GLY 10 -4.655 2.944 -5.454 52 1HA GLY 10 2HA GLY 10 -4.720 4.160 -2.761 53 2HA GLY 10 1HA GLY 10 -5.653 2.756 -3.283 54 H PHE 11 H PHE 11 -2.157 3.550 -3.161 55 HA PHE 11 HA PHE 11 -1.565 0.826 -2.200 56 1HB PHE 11 2HB PHE 11 -0.394 3.046 -3.722 57 2HB PHE 11 1HB PHE 11 0.717 2.296 -2.620 58 HD1 PHE 11 1HD PHE 11 -2.003 1.098 -4.925 59 HD2 PHE 11 2HD PHE 11 2.063 0.652 -3.621 60 HE1 PHE 11 1HE PHE 11 -1.659 -0.707 -6.585 61 HE2 PHE 11 2HE PHE 11 2.399 -1.157 -5.270 62 HZ PHE 11 HZ PHE 11 0.540 -1.834 -6.761 63 H MET 12 H MET 12 -1.357 0.626 0.035 64 HA MET 12 HA MET 12 -0.798 3.063 1.655 65 1HB MET 12 2HB MET 12 -2.533 0.889 1.862 66 2HB MET 12 1HB MET 12 -1.277 0.536 3.049 67 1HG MET 12 2HG MET 12 -1.607 3.089 3.674 68 2HG MET 12 1HG MET 12 -3.191 2.837 2.942 69 1HE MET 12 1HE MET 12 -2.097 2.204 7.078 70 2HE MET 12 2HE MET 12 -2.794 3.560 6.195 71 3HE MET 12 3HE MET 12 -1.193 2.965 5.761 72 H ARG 13 H ARG 13 1.170 3.326 2.657 73 HA ARG 13 HA ARG 13 3.449 1.775 1.998 74 1HB ARG 13 2HB ARG 13 2.692 3.791 4.086 75 2HB ARG 13 1HB ARG 13 4.257 2.987 4.210 76 1HG ARG 13 2HG ARG 13 3.686 3.883 1.487 77 2HG ARG 13 1HG ARG 13 3.697 5.215 2.644 78 1HD ARG 13 2HD ARG 13 5.900 3.845 3.477 79 2HD ARG 13 1HD ARG 13 5.938 3.499 1.736 80 HE ARG 13 HE ARG 13 5.323 6.251 2.042 81 1HH1 ARG 13 1HH2 ARG 13 7.738 4.520 3.629 82 2HH1 ARG 13 2HH2 ARG 13 9.055 5.465 3.018 83 1HH2 ARG 13 1HH1 ARG 13 7.080 7.277 0.818 84 2HH2 ARG 13 2HH1 ARG 13 8.682 7.027 1.427 85 H THR 14 H THR 14 4.084 -0.211 2.725 86 HA THR 14 HA THR 14 2.645 -1.473 4.980 87 HB THR 14 HB THR 14 4.290 -3.371 4.129 88 HG1 THR 14 1HG THR 14 4.413 -2.675 1.708 89 1HG2 THR 14 1HG2 THR 14 2.144 -2.371 2.249 90 2HG2 THR 14 2HG2 THR 14 1.771 -3.134 3.795 91 3HG2 THR 14 3HG2 THR 14 2.630 -4.040 2.550 92 H ALA 15 H ALA 15 3.739 -2.259 6.857 93 HA ALA 15 HA ALA 15 5.609 -0.703 8.162 94 1HB ALA 15 1HB ALA 15 6.206 -3.071 9.216 95 2HB ALA 15 2HB ALA 15 4.860 -3.604 8.209 96 3HB ALA 15 3HB ALA 15 4.605 -2.366 9.440 97 H ASP 16 H ASP 16 6.260 -3.159 5.713 98 HA ASP 16 HA ASP 16 9.111 -3.338 6.147 99 1HB ASP 16 2HB ASP 16 7.499 -4.908 4.909 100 2HB ASP 16 1HB ASP 16 7.598 -3.773 3.562 101 H GLY 17 H GLY 17 7.159 -0.847 4.912 102 1HA GLY 17 2HA GLY 17 7.956 1.304 4.227 103 2HA GLY 17 1HA GLY 17 9.549 0.596 3.947 104 H ARG 18 H ARG 18 6.393 -0.509 2.727 105 HA ARG 18 HA ARG 18 7.332 0.148 -0.046 106 1HB ARG 18 2HB ARG 18 6.184 -2.447 1.023 107 2HB ARG 18 1HB ARG 18 6.476 -2.120 -0.684 108 1HG ARG 18 2HG ARG 18 8.742 -1.653 1.197 109 2HG ARG 18 1HG ARG 18 8.308 -3.329 0.855 110 1HD ARG 18 2HD ARG 18 8.448 -1.550 -1.519 111 2HD ARG 18 1HD ARG 18 9.995 -1.906 -0.727 112 HE ARG 18 HE ARG 18 8.693 -4.362 -0.820 113 1HH1 ARG 18 1HH2 ARG 18 7.674 -2.823 -3.370 114 2HH1 ARG 18 2HH2 ARG 18 8.719 -3.526 -4.560 115 1HH2 ARG 18 1HH1 ARG 18 10.887 -4.897 -2.227 116 2HH2 ARG 18 2HH1 ARG 18 10.539 -4.698 -3.911 117 H CYS 19 H CYS 19 5.571 0.326 -1.600 118 HA CYS 19 HA CYS 19 3.055 1.321 -0.400 119 1HB CYS 19 2HB CYS 19 4.201 1.246 -3.208 120 2HB CYS 19 1HB CYS 19 2.752 2.129 -2.729 121 H LYS 20 H LYS 20 1.417 -0.170 -0.139 122 HA LYS 20 HA LYS 20 1.140 -2.314 -2.223 123 1HB LYS 20 2HB LYS 20 0.978 -2.319 0.782 124 2HB LYS 20 1HB LYS 20 0.085 -3.528 -0.141 125 1HG LYS 20 2HG LYS 20 2.489 -3.676 -1.385 126 2HG LYS 20 1HG LYS 20 3.011 -3.223 0.237 127 1HD LYS 20 2HD LYS 20 1.724 -5.099 1.184 128 2HD LYS 20 1HD LYS 20 1.193 -5.554 -0.436 129 1HE LYS 20 2HE LYS 20 3.353 -6.252 -1.085 130 2HE LYS 20 1HE LYS 20 4.137 -5.331 0.216 131 1HZ LYS 20 1HZ LYS 20 4.072 -7.497 1.037 132 2HZ LYS 20 2HZ LYS 20 2.517 -7.796 0.422 133 3HZ LYS 20 3HZ LYS 20 2.721 -6.768 1.759 134 HA PRO 21 HA PRO 21 -2.804 -0.395 -2.681 135 1HB PRO 21 2HB PRO 21 -3.868 -2.234 -4.417 136 2HB PRO 21 1HB PRO 21 -2.773 -0.931 -4.890 137 1HG PRO 21 2HG PRO 21 -2.237 -3.797 -4.548 138 2HG PRO 21 1HG PRO 21 -1.443 -2.633 -5.595 139 1HD PRO 21 2HD PRO 21 -0.433 -3.634 -3.203 140 2HD PRO 21 1HD PRO 21 0.140 -2.182 -4.040 141 H THR 22 H THR 22 -4.585 -0.497 -1.498 142 HA THR 22 HA THR 22 -5.051 -2.642 0.376 143 HB THR 22 HB THR 22 -6.738 -1.161 1.176 144 HG1 THR 22 1HG THR 22 -6.716 0.278 -1.240 145 1HG2 THR 22 1HG2 THR 22 -5.227 1.011 -0.119 146 2HG2 THR 22 2HG2 THR 22 -4.209 -0.220 0.627 147 3HG2 THR 22 3HG2 THR 22 -5.409 0.637 1.594 148 H PHE 23 H PHE 23 -6.338 -1.847 -2.798 149 HA PHE 23 HA PHE 23 -7.625 -4.453 -3.023 150 1HB PHE 23 2HB PHE 23 -9.040 -2.645 -1.597 151 2HB PHE 23 1HB PHE 23 -9.580 -2.215 -3.219 152 HD1 PHE 23 1HD PHE 23 -10.332 -4.221 -0.482 153 HD2 PHE 23 2HD PHE 23 -10.016 -4.426 -4.761 154 HE1 PHE 23 1HE PHE 23 -11.846 -6.185 -0.500 155 HE2 PHE 23 2HE PHE 23 -11.531 -6.390 -4.779 156 HZ PHE 23 HZ PHE 23 -12.445 -7.271 -2.648 Start of MODEL 9 1 1H GLU 1 1HT GLU 1 -4.735 20.929 -0.761 2 2H GLU 1 2HT GLU 1 -3.224 21.245 -1.471 3 3H GLU 1 3HT GLU 1 -4.267 22.528 -1.083 4 HA GLU 1 HA GLU 1 -3.000 22.692 0.767 5 1HB GLU 1 2HB GLU 1 -4.911 20.381 1.167 6 2HB GLU 1 1HB GLU 1 -3.998 21.077 2.506 7 1HG GLU 1 2HG GLU 1 -5.340 23.067 0.797 8 2HG GLU 1 1HG GLU 1 -6.441 21.992 1.661 9 H ASN 2 H ASN 2 -3.320 19.136 0.762 10 HA ASN 2 HA ASN 2 -0.325 18.966 0.886 11 1HB ASN 2 2HB ASN 2 -2.436 17.194 2.157 12 2HB ASN 2 1HB ASN 2 -0.693 17.063 2.392 13 1HD2 ASN 2 1HD2 ASN 2 -0.910 17.518 4.714 14 2HD2 ASN 2 2HD2 ASN 2 -1.262 19.084 5.266 15 H PHE 3 H PHE 3 0.633 17.515 -0.535 16 HA PHE 3 HA PHE 3 -0.932 15.387 -1.831 17 1HB PHE 3 2HB PHE 3 -1.233 17.806 -2.917 18 2HB PHE 3 1HB PHE 3 0.304 17.395 -3.677 19 HD1 PHE 3 1HD PHE 3 0.292 14.692 -4.368 20 HD2 PHE 3 2HD PHE 3 -3.072 17.360 -4.268 21 HE1 PHE 3 1HE PHE 3 -0.896 13.254 -6.002 22 HE2 PHE 3 2HE PHE 3 -4.262 15.922 -5.902 23 HZ PHE 3 HZ PHE 3 -3.174 13.869 -6.769 24 H ALA 4 H ALA 4 1.160 14.770 -0.348 25 HA ALA 4 HA ALA 4 3.452 14.438 -2.258 26 1HB ALA 4 1HB ALA 4 3.794 14.491 0.723 27 2HB ALA 4 2HB ALA 4 3.535 16.016 -0.125 28 3HB ALA 4 3HB ALA 4 4.918 15.003 -0.536 29 H GLY 5 H GLY 5 4.142 12.323 -2.509 30 1HA GLY 5 2HA GLY 5 4.072 10.286 -0.551 31 2HA GLY 5 1HA GLY 5 2.580 10.153 -1.483 32 H GLY 6 H GLY 6 4.678 8.180 -1.471 33 1HA GLY 6 2HA GLY 6 5.480 8.335 -4.346 34 2HA GLY 6 1HA GLY 6 6.608 7.752 -3.122 35 H CYS 7 H CYS 7 3.222 7.109 -4.121 36 HA CYS 7 HA CYS 7 3.878 4.203 -4.209 37 1HB CYS 7 2HB CYS 7 1.711 5.537 -2.554 38 2HB CYS 7 1HB CYS 7 1.837 3.796 -2.798 39 H ALA 8 H ALA 8 1.388 3.188 -4.704 40 HA ALA 8 HA ALA 8 0.712 4.428 -7.313 41 1HB ALA 8 1HB ALA 8 -0.795 2.081 -6.767 42 2HB ALA 8 2HB ALA 8 0.833 1.805 -6.150 43 3HB ALA 8 3HB ALA 8 0.594 2.241 -7.841 44 H THR 9 H THR 9 -1.891 3.844 -7.686 45 HA THR 9 HA THR 9 -3.431 5.858 -6.647 46 HB THR 9 HB THR 9 -4.399 4.522 -8.307 47 HG1 THR 9 1HG THR 9 -6.295 4.167 -7.446 48 1HG2 THR 9 1HG2 THR 9 -3.343 2.498 -8.432 49 2HG2 THR 9 2HG2 THR 9 -4.770 1.948 -7.554 50 3HG2 THR 9 3HG2 THR 9 -3.281 2.307 -6.679 51 H GLY 10 H GLY 10 -4.700 2.885 -5.355 52 1HA GLY 10 2HA GLY 10 -4.731 4.116 -2.669 53 2HA GLY 10 1HA GLY 10 -5.652 2.696 -3.165 54 H PHE 11 H PHE 11 -2.162 3.535 -3.122 55 HA PHE 11 HA PHE 11 -1.521 0.830 -2.137 56 1HB PHE 11 2HB PHE 11 -0.392 3.054 -3.688 57 2HB PHE 11 1HB PHE 11 0.737 2.325 -2.592 58 HD1 PHE 11 1HD PHE 11 -1.978 1.100 -4.886 59 HD2 PHE 11 2HD PHE 11 2.085 0.672 -3.572 60 HE1 PHE 11 1HE PHE 11 -1.625 -0.712 -6.539 61 HE2 PHE 11 2HE PHE 11 2.431 -1.145 -5.211 62 HZ PHE 11 HZ PHE 11 0.578 -1.835 -6.703 63 H MET 12 H MET 12 -1.417 0.697 0.118 64 HA MET 12 HA MET 12 -0.775 3.152 1.679 65 1HB MET 12 2HB MET 12 -2.662 1.179 1.928 66 2HB MET 12 1HB MET 12 -1.414 0.604 3.036 67 1HG MET 12 2HG MET 12 -2.969 2.060 4.239 68 2HG MET 12 1HG MET 12 -1.391 2.840 4.128 69 1HE MET 12 1HE MET 12 -3.660 5.903 3.900 70 2HE MET 12 2HE MET 12 -2.395 5.029 4.759 71 3HE MET 12 3HE MET 12 -4.055 4.442 4.817 72 H ARG 13 H ARG 13 1.290 3.415 2.388 73 HA ARG 13 HA ARG 13 3.487 1.797 1.920 74 1HB ARG 13 2HB ARG 13 2.781 4.071 3.482 75 2HB ARG 13 1HB ARG 13 3.749 3.011 4.508 76 1HG ARG 13 2HG ARG 13 5.342 4.359 3.388 77 2HG ARG 13 1HG ARG 13 5.353 2.835 2.497 78 1HD ARG 13 2HD ARG 13 5.008 4.146 0.659 79 2HD ARG 13 1HD ARG 13 3.332 4.249 1.237 80 HE ARG 13 HE ARG 13 5.454 6.234 1.961 81 1HH1 ARG 13 1HH2 ARG 13 3.537 7.102 -0.101 82 2HH1 ARG 13 2HH2 ARG 13 2.291 7.874 0.823 83 1HH2 ARG 13 1HH1 ARG 13 3.264 6.438 3.826 84 2HH2 ARG 13 2HH1 ARG 13 2.137 7.497 3.046 85 H THR 14 H THR 14 4.126 -0.189 2.650 86 HA THR 14 HA THR 14 2.594 -1.496 4.820 87 HB THR 14 HB THR 14 4.596 -3.201 3.863 88 HG1 THR 14 1HG THR 14 3.497 -2.073 1.578 89 1HG2 THR 14 1HG2 THR 14 2.600 -3.962 2.341 90 2HG2 THR 14 2HG2 THR 14 1.699 -2.737 3.234 91 3HG2 THR 14 3HG2 THR 14 2.449 -4.081 4.094 92 H ALA 15 H ALA 15 3.581 -2.229 6.754 93 HA ALA 15 HA ALA 15 5.438 -0.713 8.113 94 1HB ALA 15 1HB ALA 15 4.732 -3.641 8.150 95 2HB ALA 15 2HB ALA 15 4.262 -2.380 9.291 96 3HB ALA 15 3HB ALA 15 5.914 -2.998 9.290 97 H ASP 16 H ASP 16 6.128 -3.168 5.682 98 HA ASP 16 HA ASP 16 8.947 -3.450 6.246 99 1HB ASP 16 2HB ASP 16 6.938 -4.324 4.330 100 2HB ASP 16 1HB ASP 16 8.468 -3.966 3.528 101 H GLY 17 H GLY 17 7.105 -0.927 4.838 102 1HA GLY 17 2HA GLY 17 8.039 1.227 4.294 103 2HA GLY 17 1HA GLY 17 9.604 0.454 4.036 104 H ARG 18 H ARG 18 6.439 -0.486 2.698 105 HA ARG 18 HA ARG 18 7.441 0.274 -0.020 106 1HB ARG 18 2HB ARG 18 6.285 -2.395 0.846 107 2HB ARG 18 1HB ARG 18 6.756 -1.973 -0.801 108 1HG ARG 18 2HG ARG 18 9.067 -1.397 0.275 109 2HG ARG 18 1HG ARG 18 8.503 -2.404 1.610 110 1HD ARG 18 2HD ARG 18 8.649 -4.339 0.381 111 2HD ARG 18 1HD ARG 18 8.151 -3.537 -1.122 112 HE ARG 18 HE ARG 18 10.461 -2.493 -1.147 113 1HH1 ARG 18 1HH2 ARG 18 9.904 -5.730 -0.634 114 2HH1 ARG 18 2HH2 ARG 18 11.485 -6.106 -0.038 115 1HH2 ARG 18 1HH1 ARG 18 12.469 -2.790 0.204 116 2HH2 ARG 18 2HH1 ARG 18 12.939 -4.441 0.436 117 H CYS 19 H CYS 19 5.675 0.408 -1.623 118 HA CYS 19 HA CYS 19 3.159 1.386 -0.431 119 1HB CYS 19 2HB CYS 19 4.250 1.232 -3.257 120 2HB CYS 19 1HB CYS 19 2.837 2.160 -2.755 121 H LYS 20 H LYS 20 1.484 -0.046 -0.154 122 HA LYS 20 HA LYS 20 1.207 -2.296 -2.124 123 1HB LYS 20 2HB LYS 20 2.026 -3.112 0.010 124 2HB LYS 20 1HB LYS 20 0.793 -2.198 0.880 125 1HG LYS 20 2HG LYS 20 -0.955 -3.592 0.097 126 2HG LYS 20 1HG LYS 20 0.054 -4.281 -1.176 127 1HD LYS 20 2HD LYS 20 1.540 -5.196 0.697 128 2HD LYS 20 1HD LYS 20 0.232 -4.769 1.802 129 1HE LYS 20 2HE LYS 20 -1.301 -6.266 0.710 130 2HE LYS 20 1HE LYS 20 -0.179 -6.522 -0.642 131 1HZ LYS 20 1HZ LYS 20 -0.023 -7.514 2.113 132 2HZ LYS 20 2HZ LYS 20 1.431 -7.145 1.315 133 3HZ LYS 20 3HZ LYS 20 0.370 -8.299 0.662 134 HA PRO 21 HA PRO 21 -2.754 -0.390 -2.619 135 1HB PRO 21 2HB PRO 21 -3.796 -2.262 -4.332 136 2HB PRO 21 1HB PRO 21 -2.718 -0.952 -4.823 137 1HG PRO 21 2HG PRO 21 -2.150 -3.809 -4.448 138 2HG PRO 21 1HG PRO 21 -1.367 -2.647 -5.506 139 1HD PRO 21 2HD PRO 21 -0.352 -3.612 -3.101 140 2HD PRO 21 1HD PRO 21 0.212 -2.170 -3.959 141 H THR 22 H THR 22 -4.656 -0.554 -1.584 142 HA THR 22 HA THR 22 -5.047 -2.673 0.365 143 HB THR 22 HB THR 22 -6.770 -1.222 1.130 144 HG1 THR 22 1HG THR 22 -6.807 0.206 -1.281 145 1HG2 THR 22 1HG2 THR 22 -4.333 -0.238 0.842 146 2HG2 THR 22 2HG2 THR 22 -5.655 0.814 1.345 147 3HG2 THR 22 3HG2 THR 22 -5.119 0.812 -0.335 148 H PHE 23 H PHE 23 -5.743 -2.521 -2.925 149 HA PHE 23 HA PHE 23 -8.368 -3.826 -2.864 150 1HB PHE 23 2HB PHE 23 -7.425 -2.267 -4.645 151 2HB PHE 23 1HB PHE 23 -6.378 -3.598 -5.137 152 HD1 PHE 23 1HD PHE 23 -7.182 -5.314 -6.548 153 HD2 PHE 23 2HD PHE 23 -9.959 -2.680 -4.598 154 HE1 PHE 23 1HE PHE 23 -9.036 -6.287 -7.875 155 HE2 PHE 23 2HE PHE 23 -11.814 -3.654 -5.927 156 HZ PHE 23 HZ PHE 23 -11.352 -5.457 -7.564 Start of MODEL 10 1 1H GLU 1 1HT GLU 1 -3.491 10.335 8.768 2 2H GLU 1 2HT GLU 1 -3.918 11.695 9.692 3 3H GLU 1 3HT GLU 1 -3.402 11.884 8.084 4 HA GLU 1 HA GLU 1 -5.919 10.559 8.964 5 1HB GLU 1 2HB GLU 1 -5.876 12.993 9.238 6 2HB GLU 1 1HB GLU 1 -5.249 13.187 7.600 7 1HG GLU 1 2HG GLU 1 -7.275 12.515 6.610 8 2HG GLU 1 1HG GLU 1 -7.843 11.736 8.086 9 H ASN 2 H ASN 2 -3.406 10.424 6.774 10 HA ASN 2 HA ASN 2 -4.711 8.677 4.948 11 1HB ASN 2 2HB ASN 2 -5.382 11.428 4.673 12 2HB ASN 2 1HB ASN 2 -4.369 11.006 3.292 13 1HD2 ASN 2 1HD2 ASN 2 -6.392 11.205 1.950 14 2HD2 ASN 2 2HD2 ASN 2 -7.492 9.913 1.920 15 H PHE 3 H PHE 3 -3.100 7.656 3.800 16 HA PHE 3 HA PHE 3 -0.430 9.017 3.654 17 1HB PHE 3 2HB PHE 3 -1.408 6.340 4.403 18 2HB PHE 3 1HB PHE 3 -0.015 6.312 3.321 19 HD1 PHE 3 1HD PHE 3 -0.869 8.907 5.858 20 HD2 PHE 3 2HD PHE 3 1.749 5.676 4.779 21 HE1 PHE 3 1HE PHE 3 0.619 9.478 7.758 22 HE2 PHE 3 2HE PHE 3 3.237 6.247 6.679 23 HZ PHE 3 HZ PHE 3 2.673 8.148 8.168 24 H ALA 4 H ALA 4 0.659 8.967 1.649 25 HA ALA 4 HA ALA 4 -0.004 7.347 -0.598 26 1HB ALA 4 1HB ALA 4 -1.875 9.420 0.044 27 2HB ALA 4 2HB ALA 4 -1.920 8.303 -1.320 28 3HB ALA 4 3HB ALA 4 -1.084 9.849 -1.473 29 H GLY 5 H GLY 5 2.392 8.329 0.503 30 1HA GLY 5 2HA GLY 5 3.348 10.676 -0.891 31 2HA GLY 5 1HA GLY 5 4.357 9.506 -0.039 32 H GLY 6 H GLY 6 5.631 8.227 -1.291 33 1HA GLY 6 2HA GLY 6 5.287 8.344 -4.218 34 2HA GLY 6 1HA GLY 6 6.661 7.641 -3.365 35 H CYS 7 H CYS 7 3.152 7.076 -3.792 36 HA CYS 7 HA CYS 7 3.778 4.152 -4.020 37 1HB CYS 7 2HB CYS 7 1.627 5.562 -2.413 38 2HB CYS 7 1HB CYS 7 1.666 3.822 -2.678 39 H ALA 8 H ALA 8 1.443 3.097 -4.700 40 HA ALA 8 HA ALA 8 0.789 4.378 -7.279 41 1HB ALA 8 1HB ALA 8 -0.742 2.034 -6.760 42 2HB ALA 8 2HB ALA 8 0.880 1.753 -6.125 43 3HB ALA 8 3HB ALA 8 0.660 2.195 -7.816 44 H THR 9 H THR 9 -1.814 3.768 -7.700 45 HA THR 9 HA THR 9 -3.376 5.798 -6.727 46 HB THR 9 HB THR 9 -4.325 4.430 -8.371 47 HG1 THR 9 1HG THR 9 -6.018 4.809 -7.090 48 1HG2 THR 9 1HG2 THR 9 -3.414 2.368 -8.529 49 2HG2 THR 9 2HG2 THR 9 -4.672 1.854 -7.406 50 3HG2 THR 9 3HG2 THR 9 -3.077 2.300 -6.799 51 H GLY 10 H GLY 10 -4.635 2.834 -5.391 52 1HA GLY 10 2HA GLY 10 -4.700 4.123 -2.727 53 2HA GLY 10 1HA GLY 10 -5.636 2.709 -3.210 54 H PHE 11 H PHE 11 -2.136 3.498 -3.147 55 HA PHE 11 HA PHE 11 -1.537 0.798 -2.122 56 1HB PHE 11 2HB PHE 11 -0.363 3.004 -3.678 57 2HB PHE 11 1HB PHE 11 0.743 2.251 -2.574 58 HD1 PHE 11 1HD PHE 11 -1.969 1.081 -4.902 59 HD2 PHE 11 2HD PHE 11 2.072 0.580 -3.537 60 HE1 PHE 11 1HE PHE 11 -1.625 -0.725 -6.560 61 HE2 PHE 11 2HE PHE 11 2.406 -1.233 -5.184 62 HZ PHE 11 HZ PHE 11 0.562 -1.882 -6.703 63 H MET 12 H MET 12 -1.360 0.674 0.135 64 HA MET 12 HA MET 12 -0.758 3.152 1.674 65 1HB MET 12 2HB MET 12 -2.723 1.702 2.199 66 2HB MET 12 1HB MET 12 -1.616 0.372 2.542 67 1HG MET 12 2HG MET 12 -1.209 1.162 4.610 68 2HG MET 12 1HG MET 12 -0.802 2.755 3.972 69 1HE MET 12 1HE MET 12 -2.084 1.765 6.582 70 2HE MET 12 2HE MET 12 -3.565 2.646 6.947 71 3HE MET 12 3HE MET 12 -2.094 3.534 6.560 72 H ARG 13 H ARG 13 1.253 3.444 2.560 73 HA ARG 13 HA ARG 13 3.495 1.832 1.996 74 1HB ARG 13 2HB ARG 13 2.875 3.749 4.263 75 2HB ARG 13 1HB ARG 13 4.494 3.141 3.919 76 1HG ARG 13 2HG ARG 13 3.217 4.124 1.504 77 2HG ARG 13 1HG ARG 13 3.268 5.373 2.748 78 1HD ARG 13 2HD ARG 13 5.785 4.311 2.979 79 2HD ARG 13 1HD ARG 13 5.493 4.152 1.235 80 HE ARG 13 HE ARG 13 4.556 6.700 1.903 81 1HH1 ARG 13 1HH2 ARG 13 6.716 6.436 -0.068 82 2HH1 ARG 13 2HH2 ARG 13 8.069 7.173 0.726 83 1HH2 ARG 13 1HH1 ARG 13 6.648 7.007 3.885 84 2HH2 ARG 13 2HH1 ARG 13 8.032 7.495 2.961 85 H THR 14 H THR 14 4.037 -0.171 2.745 86 HA THR 14 HA THR 14 2.599 -1.296 5.080 87 HB THR 14 HB THR 14 4.431 -3.149 4.027 88 HG1 THR 14 1HG THR 14 4.813 -2.493 2.091 89 1HG2 THR 14 1HG2 THR 14 1.576 -2.717 3.125 90 2HG2 THR 14 2HG2 THR 14 2.004 -3.424 4.683 91 3HG2 THR 14 3HG2 THR 14 2.462 -4.241 3.189 92 H ALA 15 H ALA 15 3.713 -2.153 6.913 93 HA ALA 15 HA ALA 15 5.725 -0.707 8.140 94 1HB ALA 15 1HB ALA 15 4.717 -2.284 9.498 95 2HB ALA 15 2HB ALA 15 6.213 -3.147 9.143 96 3HB ALA 15 3HB ALA 15 4.742 -3.527 8.247 97 H ASP 16 H ASP 16 6.108 -3.130 5.621 98 HA ASP 16 HA ASP 16 8.945 -3.565 5.957 99 1HB ASP 16 2HB ASP 16 6.864 -3.972 3.820 100 2HB ASP 16 1HB ASP 16 8.564 -4.254 3.443 101 H GLY 17 H GLY 17 7.212 -0.836 4.991 102 1HA GLY 17 2HA GLY 17 8.103 1.257 4.310 103 2HA GLY 17 1HA GLY 17 9.658 0.470 4.027 104 H ARG 18 H ARG 18 6.477 -0.450 2.737 105 HA ARG 18 HA ARG 18 7.421 0.329 0.008 106 1HB ARG 18 2HB ARG 18 6.569 -2.369 1.057 107 2HB ARG 18 1HB ARG 18 6.486 -1.988 -0.664 108 1HG ARG 18 2HG ARG 18 8.889 -1.415 -0.654 109 2HG ARG 18 1HG ARG 18 8.973 -1.807 1.064 110 1HD ARG 18 2HD ARG 18 9.436 -3.941 0.450 111 2HD ARG 18 1HD ARG 18 7.769 -4.053 -0.151 112 HE ARG 18 HE ARG 18 9.280 -2.658 -2.103 113 1HH1 ARG 18 1HH1 ARG 18 7.660 -5.369 -2.135 114 2HH1 ARG 18 2HH1 ARG 18 8.853 -6.395 -2.857 115 1HH2 ARG 18 1HH2 ARG 18 11.452 -4.146 -2.395 116 2HH2 ARG 18 2HH2 ARG 18 11.001 -5.703 -3.004 117 H CYS 19 H CYS 19 5.630 0.371 -1.572 118 HA CYS 19 HA CYS 19 3.110 1.324 -0.359 119 1HB CYS 19 2HB CYS 19 4.207 1.210 -3.184 120 2HB CYS 19 1HB CYS 19 2.760 2.090 -2.688 121 H LYS 20 H LYS 20 1.331 0.002 -0.247 122 HA LYS 20 HA LYS 20 1.134 -2.294 -2.166 123 1HB LYS 20 2HB LYS 20 1.911 -2.686 0.319 124 2HB LYS 20 1HB LYS 20 0.201 -2.458 0.690 125 1HG LYS 20 2HG LYS 20 -0.433 -4.284 -0.747 126 2HG LYS 20 1HG LYS 20 1.204 -4.417 -1.390 127 1HD LYS 20 2HD LYS 20 1.174 -6.128 0.205 128 2HD LYS 20 1HD LYS 20 1.873 -4.790 1.116 129 1HE LYS 20 2HE LYS 20 0.154 -5.725 2.521 130 2HE LYS 20 1HE LYS 20 -0.533 -4.233 1.847 131 1HZ LYS 20 1HZ LYS 20 -2.160 -5.620 1.165 132 2HZ LYS 20 2HZ LYS 20 -1.178 -7.003 1.243 133 3HZ LYS 20 3HZ LYS 20 -1.084 -5.966 -0.098 134 HA PRO 21 HA PRO 21 -2.816 -0.394 -2.691 135 1HB PRO 21 2HB PRO 21 -3.855 -2.253 -4.415 136 2HB PRO 21 1HB PRO 21 -2.752 -0.959 -4.893 137 1HG PRO 21 2HG PRO 21 -2.231 -3.821 -4.520 138 2HG PRO 21 1HG PRO 21 -1.408 -2.666 -5.554 139 1HD PRO 21 2HD PRO 21 -0.473 -3.662 -3.118 140 2HD PRO 21 1HD PRO 21 0.157 -2.247 -3.979 141 H THR 22 H THR 22 -4.753 -0.557 -1.706 142 HA THR 22 HA THR 22 -5.197 -2.697 0.224 143 HB THR 22 HB THR 22 -6.885 -1.219 1.002 144 HG1 THR 22 1HG THR 22 -6.881 0.065 -1.518 145 1HG2 THR 22 1HG2 THR 22 -5.701 0.741 1.294 146 2HG2 THR 22 2HG2 THR 22 -5.283 0.866 -0.415 147 3HG2 THR 22 3HG2 THR 22 -4.410 -0.257 0.628 148 H PHE 23 H PHE 23 -5.257 -4.261 -1.849 149 HA PHE 23 HA PHE 23 -8.113 -4.890 -2.290 150 1HB PHE 23 2HB PHE 23 -7.428 -3.231 -4.037 151 2HB PHE 23 1HB PHE 23 -6.176 -4.354 -4.565 152 HD1 PHE 23 1HD PHE 23 -6.933 -4.960 -6.738 153 HD2 PHE 23 2HD PHE 23 -9.609 -5.190 -3.385 154 HE1 PHE 23 1HE PHE 23 -8.594 -6.148 -8.145 155 HE2 PHE 23 2HE PHE 23 -11.270 -6.378 -4.792 156 HZ PHE 23 HZ PHE 23 -10.763 -6.858 -7.171 Start of MODEL 11 1 1H GLU 1 1HT GLU 1 9.341 1.570 -11.934 2 2H GLU 1 2HT GLU 1 9.237 3.236 -12.247 3 3H GLU 1 3HT GLU 1 7.854 2.369 -11.776 4 HA GLU 1 HA GLU 1 9.340 3.807 -10.076 5 1HB GLU 1 2HB GLU 1 7.068 2.664 -9.920 6 2HB GLU 1 1HB GLU 1 7.929 1.203 -9.434 7 1HG GLU 1 2HG GLU 1 8.906 3.433 -7.899 8 2HG GLU 1 1HG GLU 1 7.146 3.370 -7.782 9 H ASN 2 H ASN 2 11.311 3.605 -9.081 10 HA ASN 2 HA ASN 2 12.507 0.865 -8.846 11 1HB ASN 2 2HB ASN 2 13.335 2.460 -10.720 12 2HB ASN 2 1HB ASN 2 14.072 3.385 -9.412 13 1HD2 ASN 2 1HD2 ASN 2 15.593 1.960 -11.458 14 2HD2 ASN 2 2HD2 ASN 2 16.479 0.745 -10.671 15 H PHE 3 H PHE 3 11.969 0.767 -6.589 16 HA PHE 3 HA PHE 3 12.158 1.318 -4.286 17 1HB PHE 3 2HB PHE 3 14.490 0.634 -5.386 18 2HB PHE 3 1HB PHE 3 14.906 2.294 -4.960 19 HD1 PHE 3 1HD PHE 3 14.751 -1.036 -3.776 20 HD2 PHE 3 2HD PHE 3 14.209 3.034 -2.513 21 HE1 PHE 3 1HE PHE 3 15.084 -1.723 -1.416 22 HE2 PHE 3 2HE PHE 3 14.543 2.346 -0.155 23 HZ PHE 3 HZ PHE 3 14.980 -0.032 0.394 24 H ALA 4 H ALA 4 10.664 3.276 -4.900 25 HA ALA 4 HA ALA 4 12.143 5.843 -4.420 26 1HB ALA 4 1HB ALA 4 11.022 6.543 -6.250 27 2HB ALA 4 2HB ALA 4 9.498 6.249 -5.411 28 3HB ALA 4 3HB ALA 4 10.235 4.969 -6.376 29 H GLY 5 H GLY 5 9.924 7.400 -3.738 30 1HA GLY 5 2HA GLY 5 9.016 6.106 -1.196 31 2HA GLY 5 1HA GLY 5 9.383 7.826 -1.327 32 H GLY 6 H GLY 6 7.914 6.830 -4.162 33 1HA GLY 6 2HA GLY 6 5.347 8.030 -3.273 34 2HA GLY 6 1HA GLY 6 5.862 7.840 -4.950 35 H CYS 7 H CYS 7 3.364 6.928 -3.543 36 HA CYS 7 HA CYS 7 3.626 3.974 -3.982 37 1HB CYS 7 2HB CYS 7 1.721 5.692 -2.363 38 2HB CYS 7 1HB CYS 7 1.533 3.952 -2.557 39 H ALA 8 H ALA 8 1.506 2.992 -4.857 40 HA ALA 8 HA ALA 8 0.751 4.422 -7.300 41 1HB ALA 8 1HB ALA 8 0.795 1.752 -6.252 42 2HB ALA 8 2HB ALA 8 0.555 2.267 -7.921 43 3HB ALA 8 3HB ALA 8 -0.830 2.100 -6.843 44 H THR 9 H THR 9 -1.878 3.848 -7.678 45 HA THR 9 HA THR 9 -3.379 5.888 -6.626 46 HB THR 9 HB THR 9 -4.379 4.576 -8.288 47 HG1 THR 9 1HG THR 9 -6.021 4.990 -6.929 48 1HG2 THR 9 1HG2 THR 9 -3.385 2.528 -8.441 49 2HG2 THR 9 2HG2 THR 9 -4.791 2.003 -7.515 50 3HG2 THR 9 3HG2 THR 9 -3.270 2.341 -6.690 51 H GLY 10 H GLY 10 -4.705 2.938 -5.344 52 1HA GLY 10 2HA GLY 10 -4.701 4.152 -2.651 53 2HA GLY 10 1HA GLY 10 -5.641 2.745 -3.148 54 H PHE 11 H PHE 11 -2.142 3.528 -3.157 55 HA PHE 11 HA PHE 11 -1.522 0.814 -2.182 56 1HB PHE 11 2HB PHE 11 -0.396 3.034 -3.747 57 2HB PHE 11 1HB PHE 11 0.745 2.296 -2.670 58 HD1 PHE 11 1HD PHE 11 -1.984 1.133 -4.981 59 HD2 PHE 11 2HD PHE 11 2.053 0.602 -3.625 60 HE1 PHE 11 1HE PHE 11 -1.653 -0.672 -6.644 61 HE2 PHE 11 2HE PHE 11 2.375 -1.208 -5.276 62 HZ PHE 11 HZ PHE 11 0.524 -1.842 -6.795 63 H MET 12 H MET 12 -1.312 0.661 0.072 64 HA MET 12 HA MET 12 -0.673 3.122 1.626 65 1HB MET 12 2HB MET 12 -2.609 1.880 2.336 66 2HB MET 12 1HB MET 12 -1.717 0.358 2.297 67 1HG MET 12 2HG MET 12 -0.934 0.677 4.385 68 2HG MET 12 1HG MET 12 -0.382 2.304 3.990 69 1HE MET 12 1HE MET 12 -1.248 4.265 4.537 70 2HE MET 12 2HE MET 12 -2.833 4.690 5.175 71 3HE MET 12 3HE MET 12 -2.664 4.252 3.477 72 H ARG 13 H ARG 13 1.273 3.342 2.696 73 HA ARG 13 HA ARG 13 3.547 1.786 2.017 74 1HB ARG 13 2HB ARG 13 3.036 4.148 3.248 75 2HB ARG 13 1HB ARG 13 3.474 3.166 4.647 76 1HG ARG 13 2HG ARG 13 5.465 4.261 3.688 77 2HG ARG 13 1HG ARG 13 5.574 2.507 3.527 78 1HD ARG 13 2HD ARG 13 5.654 2.660 1.267 79 2HD ARG 13 1HD ARG 13 4.210 3.693 1.237 80 HE ARG 13 HE ARG 13 5.622 5.628 1.424 81 1HH1 ARG 13 1HH1 ARG 13 7.253 3.261 -0.070 82 2HH1 ARG 13 2HH1 ARG 13 8.841 3.697 0.467 83 1HH2 ARG 13 1HH2 ARG 13 7.706 5.934 2.861 84 2HH2 ARG 13 2HH2 ARG 13 9.098 5.210 2.127 85 H THR 14 H THR 14 4.191 -0.203 2.743 86 HA THR 14 HA THR 14 2.706 -1.499 4.948 87 HB THR 14 HB THR 14 4.718 -3.191 3.980 88 HG1 THR 14 1HG THR 14 4.054 -2.768 1.619 89 1HG2 THR 14 1HG2 THR 14 2.905 -4.369 2.957 90 2HG2 THR 14 2HG2 THR 14 1.950 -2.894 2.803 91 3HG2 THR 14 3HG2 THR 14 2.241 -3.594 4.395 92 H ALA 15 H ALA 15 3.776 -2.329 6.827 93 HA ALA 15 HA ALA 15 5.557 -0.763 8.229 94 1HB ALA 15 1HB ALA 15 4.236 -2.953 8.785 95 2HB ALA 15 2HB ALA 15 5.715 -2.603 9.681 96 3HB ALA 15 3HB ALA 15 5.742 -3.763 8.352 97 H ASP 16 H ASP 16 6.398 -3.202 5.801 98 HA ASP 16 HA ASP 16 9.242 -3.197 6.316 99 1HB ASP 16 2HB ASP 16 7.490 -4.704 4.896 100 2HB ASP 16 1HB ASP 16 8.192 -3.746 3.590 101 H GLY 17 H GLY 17 7.162 -0.893 4.894 102 1HA GLY 17 2HA GLY 17 7.880 1.305 4.231 103 2HA GLY 17 1HA GLY 17 9.504 0.667 3.966 104 H ARG 18 H ARG 18 6.334 -0.448 2.747 105 HA ARG 18 HA ARG 18 7.304 0.137 -0.029 106 1HB ARG 18 2HB ARG 18 6.074 -2.452 0.962 107 2HB ARG 18 1HB ARG 18 6.628 -2.128 -0.680 108 1HG ARG 18 2HG ARG 18 8.924 -1.839 0.114 109 2HG ARG 18 1HG ARG 18 8.397 -2.063 1.783 110 1HD ARG 18 2HD ARG 18 9.353 -4.164 0.865 111 2HD ARG 18 1HD ARG 18 7.622 -4.364 1.207 112 HE ARG 18 HE ARG 18 7.169 -4.258 -1.156 113 1HH1 ARG 18 1HH1 ARG 18 9.649 -6.006 -1.163 114 2HH1 ARG 18 2HH1 ARG 18 10.591 -5.258 -2.410 115 1HH2 ARG 18 1HH2 ARG 18 8.740 -2.326 -2.417 116 2HH2 ARG 18 2HH2 ARG 18 10.077 -3.175 -3.120 117 H CYS 19 H CYS 19 5.567 0.331 -1.590 118 HA CYS 19 HA CYS 19 3.039 1.310 -0.422 119 1HB CYS 19 2HB CYS 19 4.191 1.195 -3.225 120 2HB CYS 19 1HB CYS 19 2.744 2.089 -2.759 121 H LYS 20 H LYS 20 1.334 -0.094 -0.213 122 HA LYS 20 HA LYS 20 1.075 -2.317 -2.213 123 1HB LYS 20 2HB LYS 20 1.856 -3.094 -0.003 124 2HB LYS 20 1HB LYS 20 0.481 -2.302 0.766 125 1HG LYS 20 2HG LYS 20 -1.069 -3.735 -0.497 126 2HG LYS 20 1HG LYS 20 0.294 -4.517 -1.297 127 1HD LYS 20 2HD LYS 20 0.910 -4.691 1.420 128 2HD LYS 20 1HD LYS 20 -0.822 -5.018 1.346 129 1HE LYS 20 2HE LYS 20 0.021 -7.158 0.942 130 2HE LYS 20 1HE LYS 20 -0.074 -6.546 -0.721 131 1HZ LYS 20 1HZ LYS 20 2.180 -7.458 0.310 132 2HZ LYS 20 2HZ LYS 20 2.300 -5.841 0.818 133 3HZ LYS 20 3HZ LYS 20 2.149 -6.206 -0.834 134 HA PRO 21 HA PRO 21 -2.835 -0.341 -2.759 135 1HB PRO 21 2HB PRO 21 -3.892 -2.178 -4.499 136 2HB PRO 21 1HB PRO 21 -2.776 -0.893 -4.965 137 1HG PRO 21 2HG PRO 21 -2.283 -3.763 -4.597 138 2HG PRO 21 1HG PRO 21 -1.454 -2.616 -5.635 139 1HD PRO 21 2HD PRO 21 -0.506 -3.618 -3.215 140 2HD PRO 21 1HD PRO 21 0.110 -2.187 -4.057 141 H THR 22 H THR 22 -4.764 -0.474 -1.759 142 HA THR 22 HA THR 22 -5.250 -2.551 0.190 143 HB THR 22 HB THR 22 -7.068 -1.132 0.796 144 HG1 THR 22 1HG THR 22 -6.965 0.241 -1.644 145 1HG2 THR 22 1HG2 THR 22 -4.571 -0.085 0.440 146 2HG2 THR 22 2HG2 THR 22 -5.907 0.795 1.182 147 3HG2 THR 22 3HG2 THR 22 -5.537 1.029 -0.526 148 H PHE 23 H PHE 23 -6.416 -1.904 -3.074 149 HA PHE 23 HA PHE 23 -8.294 -4.226 -2.866 150 1HB PHE 23 2HB PHE 23 -8.615 -1.646 -3.782 151 2HB PHE 23 1HB PHE 23 -8.309 -2.531 -5.276 152 HD1 PHE 23 1HD PHE 23 -10.566 -2.153 -2.388 153 HD2 PHE 23 2HD PHE 23 -9.832 -4.271 -6.053 154 HE1 PHE 23 1HE PHE 23 -12.884 -3.037 -2.343 155 HE2 PHE 23 2HE PHE 23 -12.149 -5.154 -6.007 156 HZ PHE 23 HZ PHE 23 -13.675 -4.537 -4.153 Start of MODEL 12 1 1H GLU 1 1HT GLU 1 17.314 14.189 2.786 2 2H GLU 1 2HT GLU 1 18.178 15.647 2.888 3 3H GLU 1 3HT GLU 1 18.949 14.237 2.338 4 HA GLU 1 HA GLU 1 16.694 15.573 0.927 5 1HB GLU 1 2HB GLU 1 19.422 16.287 1.254 6 2HB GLU 1 1HB GLU 1 19.264 15.637 -0.378 7 1HG GLU 1 2HG GLU 1 18.643 17.816 -0.801 8 2HG GLU 1 1HG GLU 1 17.066 17.162 -0.359 9 H ASN 2 H ASN 2 16.113 13.072 1.076 10 HA ASN 2 HA ASN 2 17.431 11.704 -1.249 11 1HB ASN 2 2HB ASN 2 17.658 10.947 1.315 12 2HB ASN 2 1HB ASN 2 16.122 10.162 0.948 13 1HD2 ASN 2 1HD2 ASN 2 16.875 9.786 -1.943 14 2HD2 ASN 2 2HD2 ASN 2 18.001 8.516 -1.953 15 H PHE 3 H PHE 3 15.589 12.864 -2.428 16 HA PHE 3 HA PHE 3 13.445 12.813 -3.430 17 1HB PHE 3 2HB PHE 3 13.541 9.927 -2.516 18 2HB PHE 3 1HB PHE 3 12.751 10.573 -3.954 19 HD1 PHE 3 1HD PHE 3 14.684 12.333 -5.158 20 HD2 PHE 3 2HD PHE 3 15.328 8.576 -3.178 21 HE1 PHE 3 1HE PHE 3 16.773 12.008 -6.455 22 HE2 PHE 3 2HE PHE 3 17.417 8.249 -4.474 23 HZ PHE 3 HZ PHE 3 18.139 9.966 -6.113 24 H ALA 4 H ALA 4 11.062 12.015 -2.926 25 HA ALA 4 HA ALA 4 10.569 12.493 -0.007 26 1HB ALA 4 1HB ALA 4 8.243 13.115 -1.131 27 2HB ALA 4 2HB ALA 4 9.234 13.260 -2.582 28 3HB ALA 4 3HB ALA 4 9.587 14.256 -1.170 29 H GLY 5 H GLY 5 10.011 10.336 -2.700 30 1HA GLY 5 2HA GLY 5 9.370 8.036 -2.467 31 2HA GLY 5 1HA GLY 5 8.762 8.395 -0.849 32 H GLY 6 H GLY 6 7.178 6.933 -2.598 33 1HA GLY 6 2HA GLY 6 4.746 8.442 -2.594 34 2HA GLY 6 1HA GLY 6 5.393 8.395 -4.234 35 H CYS 7 H CYS 7 2.938 7.145 -3.404 36 HA CYS 7 HA CYS 7 3.655 4.258 -3.812 37 1HB CYS 7 2HB CYS 7 1.518 5.613 -2.150 38 2HB CYS 7 1HB CYS 7 1.479 3.892 -2.518 39 H ALA 8 H ALA 8 1.651 3.061 -4.785 40 HA ALA 8 HA ALA 8 0.889 4.423 -7.243 41 1HB ALA 8 1HB ALA 8 0.960 1.778 -6.113 42 2HB ALA 8 2HB ALA 8 0.818 2.243 -7.807 43 3HB ALA 8 3HB ALA 8 -0.631 2.065 -6.819 44 H THR 9 H THR 9 -1.705 3.765 -7.711 45 HA THR 9 HA THR 9 -3.309 5.776 -6.776 46 HB THR 9 HB THR 9 -4.193 4.369 -8.429 47 HG1 THR 9 1HG THR 9 -6.123 3.867 -7.626 48 1HG2 THR 9 1HG2 THR 9 -3.253 2.312 -8.502 49 2HG2 THR 9 2HG2 THR 9 -4.575 1.817 -7.445 50 3HG2 THR 9 3HG2 THR 9 -3.015 2.267 -6.754 51 H GLY 10 H GLY 10 -4.609 2.843 -5.433 52 1HA GLY 10 2HA GLY 10 -4.670 4.152 -2.778 53 2HA GLY 10 1HA GLY 10 -5.629 2.750 -3.257 54 H PHE 11 H PHE 11 -2.118 3.489 -3.165 55 HA PHE 11 HA PHE 11 -1.559 0.775 -2.159 56 1HB PHE 11 2HB PHE 11 -0.343 3.006 -3.651 57 2HB PHE 11 1HB PHE 11 0.741 2.207 -2.559 58 HD1 PHE 11 1HD PHE 11 2.049 0.537 -3.555 59 HD2 PHE 11 2HD PHE 11 -1.961 1.150 -4.953 60 HE1 PHE 11 1HE PHE 11 2.379 -1.230 -5.251 61 HE2 PHE 11 2HE PHE 11 -1.629 -0.625 -6.651 62 HZ PHE 11 HZ PHE 11 0.541 -1.812 -6.804 63 H MET 12 H MET 12 -1.328 0.582 0.086 64 HA MET 12 HA MET 12 -0.813 3.037 1.693 65 1HB MET 12 2HB MET 12 -2.737 1.557 2.206 66 2HB MET 12 1HB MET 12 -1.624 0.211 2.455 67 1HG MET 12 2HG MET 12 -0.470 1.687 4.206 68 2HG MET 12 1HG MET 12 -1.884 2.736 4.096 69 1HE MET 12 1HE MET 12 -2.048 1.623 7.225 70 2HE MET 12 2HE MET 12 -3.742 1.731 6.753 71 3HE MET 12 3HE MET 12 -2.561 2.819 6.027 72 H ARG 13 H ARG 13 1.159 3.360 2.633 73 HA ARG 13 HA ARG 13 3.467 1.840 2.035 74 1HB ARG 13 2HB ARG 13 2.908 4.227 3.161 75 2HB ARG 13 1HB ARG 13 3.304 3.316 4.619 76 1HG ARG 13 2HG ARG 13 5.359 4.276 3.835 77 2HG ARG 13 1HG ARG 13 5.422 2.559 3.438 78 1HD ARG 13 2HD ARG 13 5.601 3.031 1.231 79 2HD ARG 13 1HD ARG 13 4.145 4.046 1.295 80 HE ARG 13 HE ARG 13 5.537 5.942 1.569 81 1HH1 ARG 13 1HH2 ARG 13 7.681 4.607 0.039 82 2HH1 ARG 13 2HH2 ARG 13 9.026 4.657 1.131 83 1HH2 ARG 13 1HH1 ARG 13 7.077 5.325 3.921 84 2HH2 ARG 13 2HH1 ARG 13 8.683 5.066 3.328 85 H THR 14 H THR 14 4.145 -0.116 2.807 86 HA THR 14 HA THR 14 2.741 -1.321 5.128 87 HB THR 14 HB THR 14 4.391 -3.237 4.228 88 HG1 THR 14 1HG THR 14 5.463 -1.914 2.772 89 1HG2 THR 14 1HG2 THR 14 2.198 -2.663 2.322 90 2HG2 THR 14 2HG2 THR 14 1.736 -2.715 4.024 91 3HG2 THR 14 3HG2 THR 14 2.511 -4.112 3.278 92 H ALA 15 H ALA 15 3.842 -1.899 7.037 93 HA ALA 15 HA ALA 15 5.881 -0.368 8.099 94 1HB ALA 15 1HB ALA 15 6.305 -2.936 9.128 95 2HB ALA 15 2HB ALA 15 4.629 -2.957 8.579 96 3HB ALA 15 3HB ALA 15 5.159 -1.745 9.745 97 H ASP 16 H ASP 16 6.215 -3.032 5.830 98 HA ASP 16 HA ASP 16 9.048 -3.466 6.188 99 1HB ASP 16 2HB ASP 16 6.836 -4.333 4.505 100 2HB ASP 16 1HB ASP 16 8.316 -4.142 3.564 101 H GLY 17 H GLY 17 7.339 -0.834 4.938 102 1HA GLY 17 2HA GLY 17 8.310 1.172 4.088 103 2HA GLY 17 1HA GLY 17 9.811 0.293 3.797 104 H ARG 18 H ARG 18 6.460 -0.321 2.699 105 HA ARG 18 HA ARG 18 7.342 0.142 -0.107 106 1HB ARG 18 2HB ARG 18 6.401 -2.452 1.120 107 2HB ARG 18 1HB ARG 18 6.305 -2.160 -0.617 108 1HG ARG 18 2HG ARG 18 8.865 -1.836 0.969 109 2HG ARG 18 1HG ARG 18 8.419 -3.338 0.158 110 1HD ARG 18 2HD ARG 18 8.191 -0.925 -1.540 111 2HD ARG 18 1HD ARG 18 9.846 -1.345 -1.054 112 HE ARG 18 HE ARG 18 8.052 -3.475 -2.131 113 1HH1 ARG 18 1HH1 ARG 18 10.971 -3.916 -1.466 114 2HH1 ARG 18 2HH1 ARG 18 11.704 -3.815 -3.031 115 1HH2 ARG 18 1HH2 ARG 18 8.953 -2.308 -4.512 116 2HH2 ARG 18 2HH2 ARG 18 10.561 -2.905 -4.757 117 H CYS 19 H CYS 19 5.490 0.201 -1.603 118 HA CYS 19 HA CYS 19 3.029 1.226 -0.298 119 1HB CYS 19 2HB CYS 19 4.110 1.203 -3.132 120 2HB CYS 19 1HB CYS 19 2.645 2.042 -2.625 121 H LYS 20 H LYS 20 1.231 -0.094 -0.199 122 HA LYS 20 HA LYS 20 1.022 -2.346 -2.174 123 1HB LYS 20 2HB LYS 20 1.765 -2.935 0.194 124 2HB LYS 20 1HB LYS 20 0.173 -2.402 0.735 125 1HG LYS 20 2HG LYS 20 -0.936 -4.104 -0.496 126 2HG LYS 20 1HG LYS 20 0.502 -4.457 -1.454 127 1HD LYS 20 2HD LYS 20 1.612 -5.470 0.396 128 2HD LYS 20 1HD LYS 20 0.437 -4.828 1.545 129 1HE LYS 20 2HE LYS 20 -0.389 -6.991 1.329 130 2HE LYS 20 1HE LYS 20 -1.252 -6.226 -0.021 131 1HZ LYS 20 1HZ LYS 20 0.137 -8.311 -0.514 132 2HZ LYS 20 2HZ LYS 20 1.484 -7.284 -0.372 133 3HZ LYS 20 3HZ LYS 20 0.299 -6.981 -1.553 134 HA PRO 21 HA PRO 21 -2.872 -0.357 -2.802 135 1HB PRO 21 2HB PRO 21 -3.890 -2.181 -4.579 136 2HB PRO 21 1HB PRO 21 -2.767 -0.889 -5.009 137 1HG PRO 21 2HG PRO 21 -2.277 -3.764 -4.656 138 2HG PRO 21 1HG PRO 21 -1.428 -2.605 -5.666 139 1HD PRO 21 2HD PRO 21 -0.527 -3.627 -3.236 140 2HD PRO 21 1HD PRO 21 0.101 -2.186 -4.052 141 H THR 22 H THR 22 -4.761 -0.470 -1.759 142 HA THR 22 HA THR 22 -5.316 -2.585 0.123 143 HB THR 22 HB THR 22 -7.133 -1.141 0.718 144 HG1 THR 22 1HG THR 22 -6.882 0.269 -1.701 145 1HG2 THR 22 1HG2 THR 22 -5.737 0.515 1.339 146 2HG2 THR 22 2HG2 THR 22 -5.701 1.138 -0.312 147 3HG2 THR 22 3HG2 THR 22 -4.548 -0.098 0.189 148 H PHE 23 H PHE 23 -6.146 -2.066 -3.207 149 HA PHE 23 HA PHE 23 -8.311 -4.129 -3.059 150 1HB PHE 23 2HB PHE 23 -7.554 -1.973 -5.049 151 2HB PHE 23 1HB PHE 23 -8.802 -3.175 -5.372 152 HD1 PHE 23 1HD PHE 23 -10.545 -3.485 -3.350 153 HD2 PHE 23 2HD PHE 23 -8.231 0.051 -4.121 154 HE1 PHE 23 1HE PHE 23 -12.184 -2.133 -2.072 155 HE2 PHE 23 2HE PHE 23 -9.870 1.403 -2.841 156 HZ PHE 23 HZ PHE 23 -11.847 0.311 -1.816 Start of MODEL 13 1 1H GLU 1 1HT GLU 1 18.534 7.229 -3.702 2 2H GLU 1 2HT GLU 1 19.578 6.080 -3.012 3 3H GLU 1 3HT GLU 1 20.090 7.007 -4.340 4 HA GLU 1 HA GLU 1 19.838 7.788 -1.515 5 1HB GLU 1 2HB GLU 1 21.789 7.540 -3.691 6 2HB GLU 1 1HB GLU 1 21.913 9.078 -2.836 7 1HG GLU 1 2HG GLU 1 21.883 6.351 -1.509 8 2HG GLU 1 1HG GLU 1 23.326 7.328 -1.786 9 H ASN 2 H ASN 2 18.949 8.833 -4.704 10 HA ASN 2 HA ASN 2 18.966 11.698 -4.123 11 1HB ASN 2 2HB ASN 2 17.850 9.922 -6.306 12 2HB ASN 2 1HB ASN 2 17.673 11.677 -6.331 13 1HD2 ASN 2 1HD2 ASN 2 19.513 9.431 -7.758 14 2HD2 ASN 2 2HD2 ASN 2 21.010 10.228 -7.822 15 H PHE 3 H PHE 3 17.600 10.770 -2.011 16 HA PHE 3 HA PHE 3 15.539 10.969 -0.867 17 1HB PHE 3 2HB PHE 3 15.812 13.087 -2.488 18 2HB PHE 3 1HB PHE 3 14.394 12.366 -3.249 19 HD1 PHE 3 1HD PHE 3 15.410 12.377 0.351 20 HD2 PHE 3 2HD PHE 3 12.587 13.726 -2.592 21 HE1 PHE 3 1HE PHE 3 13.974 13.298 2.150 22 HE2 PHE 3 2HE PHE 3 11.150 14.647 -0.792 23 HZ PHE 3 HZ PHE 3 11.845 14.433 1.579 24 H ALA 4 H ALA 4 13.272 10.172 -0.959 25 HA ALA 4 HA ALA 4 12.197 8.854 -3.291 26 1HB ALA 4 1HB ALA 4 12.602 6.509 -2.338 27 2HB ALA 4 2HB ALA 4 13.776 7.259 -1.257 28 3HB ALA 4 3HB ALA 4 14.017 7.324 -3.003 29 H GLY 5 H GLY 5 10.055 8.212 -2.879 30 1HA GLY 5 2HA GLY 5 8.833 7.305 -0.596 31 2HA GLY 5 1HA GLY 5 8.922 9.045 -0.315 32 H GLY 6 H GLY 6 7.473 6.536 -2.288 33 1HA GLY 6 2HA GLY 6 5.195 8.250 -2.873 34 2HA GLY 6 1HA GLY 6 6.181 7.930 -4.302 35 H CYS 7 H CYS 7 3.450 7.012 -3.871 36 HA CYS 7 HA CYS 7 3.948 4.071 -4.099 37 1HB CYS 7 2HB CYS 7 1.873 5.504 -2.410 38 2HB CYS 7 1HB CYS 7 1.884 3.763 -2.692 39 H ALA 8 H ALA 8 1.361 3.247 -4.570 40 HA ALA 8 HA ALA 8 0.751 4.604 -7.150 41 1HB ALA 8 1HB ALA 8 -0.788 2.252 -6.741 42 2HB ALA 8 2HB ALA 8 0.833 1.916 -6.131 43 3HB ALA 8 3HB ALA 8 0.610 2.450 -7.796 44 H THR 9 H THR 9 -1.854 4.068 -7.554 45 HA THR 9 HA THR 9 -3.367 6.046 -6.398 46 HB THR 9 HB THR 9 -4.340 4.845 -8.157 47 HG1 THR 9 1HG THR 9 -5.670 5.072 -6.058 48 1HG2 THR 9 1HG2 THR 9 -4.766 2.243 -7.644 49 2HG2 THR 9 2HG2 THR 9 -3.330 2.482 -6.650 50 3HG2 THR 9 3HG2 THR 9 -3.272 2.822 -8.380 51 H GLY 10 H GLY 10 -4.749 3.045 -5.332 52 1HA GLY 10 2HA GLY 10 -4.819 4.082 -2.577 53 2HA GLY 10 1HA GLY 10 -5.700 2.678 -3.178 54 H PHE 11 H PHE 11 -2.221 3.548 -3.047 55 HA PHE 11 HA PHE 11 -1.570 0.814 -2.161 56 1HB PHE 11 2HB PHE 11 -0.439 3.105 -3.616 57 2HB PHE 11 1HB PHE 11 0.688 2.321 -2.554 58 HD1 PHE 11 1HD PHE 11 2.019 0.685 -3.601 59 HD2 PHE 11 2HD PHE 11 -2.036 1.229 -4.905 60 HE1 PHE 11 1HE PHE 11 2.342 -1.060 -5.322 61 HE2 PHE 11 2HE PHE 11 -1.709 -0.523 -6.624 62 HZ PHE 11 HZ PHE 11 0.479 -1.664 -6.837 63 H MET 12 H MET 12 -1.425 0.577 0.077 64 HA MET 12 HA MET 12 -0.876 2.986 1.739 65 1HB MET 12 2HB MET 12 -2.811 1.296 2.031 66 2HB MET 12 1HB MET 12 -1.582 0.197 2.658 67 1HG MET 12 2HG MET 12 -1.681 1.221 4.657 68 2HG MET 12 1HG MET 12 -1.201 2.741 3.902 69 1HE MET 12 1HE MET 12 -5.501 1.154 4.034 70 2HE MET 12 2HE MET 12 -4.299 0.543 5.167 71 3HE MET 12 3HE MET 12 -4.047 0.342 3.435 72 H ARG 13 H ARG 13 1.267 3.318 2.153 73 HA ARG 13 HA ARG 13 3.450 1.679 1.766 74 1HB ARG 13 2HB ARG 13 2.786 3.733 3.877 75 2HB ARG 13 1HB ARG 13 4.391 3.007 3.781 76 1HG ARG 13 2HG ARG 13 3.567 3.789 1.143 77 2HG ARG 13 1HG ARG 13 3.367 5.160 2.235 78 1HD ARG 13 2HD ARG 13 5.831 4.004 2.963 79 2HD ARG 13 1HD ARG 13 5.824 4.031 1.188 80 HE ARG 13 HE ARG 13 4.873 6.491 1.670 81 1HH1 ARG 13 1HH2 ARG 13 7.815 4.951 2.218 82 2HH1 ARG 13 2HH2 ARG 13 8.526 6.251 3.116 83 1HH2 ARG 13 1HH1 ARG 13 5.591 8.093 3.276 84 2HH2 ARG 13 2HH1 ARG 13 7.265 8.030 3.716 85 H THR 14 H THR 14 4.078 -0.270 2.614 86 HA THR 14 HA THR 14 2.611 -1.386 4.927 87 HB THR 14 HB THR 14 4.252 -3.340 4.212 88 HG1 THR 14 1HG THR 14 5.519 -2.719 2.676 89 1HG2 THR 14 1HG2 THR 14 2.307 -4.097 3.383 90 2HG2 THR 14 2HG2 THR 14 2.516 -3.083 1.955 91 3HG2 THR 14 3HG2 THR 14 1.677 -2.450 3.371 92 H ALA 15 H ALA 15 3.600 -1.858 6.917 93 HA ALA 15 HA ALA 15 5.530 -0.272 8.063 94 1HB ALA 15 1HB ALA 15 5.901 -2.952 9.017 95 2HB ALA 15 2HB ALA 15 4.204 -2.743 8.587 96 3HB ALA 15 3HB ALA 15 4.959 -1.654 9.751 97 H ASP 16 H ASP 16 6.112 -2.944 5.853 98 HA ASP 16 HA ASP 16 8.927 -3.279 6.414 99 1HB ASP 16 2HB ASP 16 6.889 -4.137 4.467 100 2HB ASP 16 1HB ASP 16 8.520 -4.055 3.801 101 H GLY 17 H GLY 17 7.126 -0.864 4.747 102 1HA GLY 17 2HA GLY 17 8.141 1.235 4.088 103 2HA GLY 17 1HA GLY 17 9.667 0.385 3.844 104 H ARG 18 H ARG 18 6.451 -0.565 2.647 105 HA ARG 18 HA ARG 18 7.399 0.013 -0.135 106 1HB ARG 18 2HB ARG 18 6.202 -2.566 0.921 107 2HB ARG 18 1HB ARG 18 6.592 -2.248 -0.770 108 1HG ARG 18 2HG ARG 18 8.574 -2.236 1.527 109 2HG ARG 18 1HG ARG 18 8.408 -3.514 0.321 110 1HD ARG 18 2HD ARG 18 8.652 -1.125 -1.162 111 2HD ARG 18 1HD ARG 18 9.879 -1.028 0.117 112 HE ARG 18 HE ARG 18 9.601 -3.395 -1.700 113 1HH1 ARG 18 1HH1 ARG 18 11.258 -2.192 0.956 114 2HH1 ARG 18 2HH1 ARG 18 12.844 -2.487 0.326 115 1HH2 ARG 18 1HH2 ARG 18 11.713 -3.359 -2.835 116 2HH2 ARG 18 2HH2 ARG 18 13.103 -3.146 -1.823 117 H CYS 19 H CYS 19 5.652 0.219 -1.676 118 HA CYS 19 HA CYS 19 3.142 1.235 -0.494 119 1HB CYS 19 2HB CYS 19 4.264 1.126 -3.309 120 2HB CYS 19 1HB CYS 19 2.879 2.088 -2.790 121 H LYS 20 H LYS 20 1.474 -0.215 -0.241 122 HA LYS 20 HA LYS 20 1.153 -2.364 -2.313 123 1HB LYS 20 2HB LYS 20 1.302 -2.388 0.646 124 2HB LYS 20 1HB LYS 20 0.025 -3.389 -0.046 125 1HG LYS 20 2HG LYS 20 2.826 -3.507 -1.148 126 2HG LYS 20 1HG LYS 20 2.381 -4.449 0.275 127 1HD LYS 20 2HD LYS 20 0.291 -4.842 -1.573 128 2HD LYS 20 1HD LYS 20 1.782 -4.972 -2.506 129 1HE LYS 20 2HE LYS 20 2.530 -6.433 -0.379 130 2HE LYS 20 1HE LYS 20 0.780 -6.716 -0.302 131 1HZ LYS 20 1HZ LYS 20 0.815 -7.245 -2.674 132 2HZ LYS 20 2HZ LYS 20 1.812 -8.303 -1.795 133 3HZ LYS 20 3HZ LYS 20 2.498 -7.044 -2.706 134 HA PRO 21 HA PRO 21 -2.793 -0.397 -2.662 135 1HB PRO 21 2HB PRO 21 -3.874 -2.158 -4.461 136 2HB PRO 21 1HB PRO 21 -2.783 -0.838 -4.892 137 1HG PRO 21 2HG PRO 21 -2.249 -3.715 -4.680 138 2HG PRO 21 1HG PRO 21 -1.461 -2.507 -5.680 139 1HD PRO 21 2HD PRO 21 -0.438 -3.617 -3.339 140 2HD PRO 21 1HD PRO 21 0.140 -2.140 -4.127 141 H THR 22 H THR 22 -4.628 -0.574 -1.550 142 HA THR 22 HA THR 22 -5.069 -2.773 0.273 143 HB THR 22 HB THR 22 -6.826 -1.356 1.054 144 HG1 THR 22 1HG THR 22 -6.752 0.059 -1.389 145 1HG2 THR 22 1HG2 THR 22 -5.132 0.740 -0.263 146 2HG2 THR 22 2HG2 THR 22 -4.367 -0.378 0.865 147 3HG2 THR 22 3HG2 THR 22 -5.697 0.647 1.406 148 H PHE 23 H PHE 23 -5.058 -4.106 -2.083 149 HA PHE 23 HA PHE 23 -7.921 -4.438 -2.897 150 1HB PHE 23 2HB PHE 23 -6.031 -3.844 -4.531 151 2HB PHE 23 1HB PHE 23 -5.430 -5.480 -4.265 152 HD1 PHE 23 1HD PHE 23 -8.246 -3.469 -5.579 153 HD2 PHE 23 2HD PHE 23 -6.589 -7.408 -5.145 154 HE1 PHE 23 1HE PHE 23 -9.888 -4.340 -7.219 155 HE2 PHE 23 2HE PHE 23 -8.233 -8.281 -6.784 156 HZ PHE 23 HZ PHE 23 -9.882 -6.746 -7.822 Start of MODEL 14 1 1H GLU 1 1HT GLU 1 -4.459 9.806 1.603 2 2H GLU 1 2HT GLU 1 -4.557 11.497 1.727 3 3H GLU 1 3HT GLU 1 -5.975 10.568 1.610 4 HA GLU 1 HA GLU 1 -4.967 11.460 3.934 5 1HB GLU 1 2HB GLU 1 -7.194 10.461 3.292 6 2HB GLU 1 1HB GLU 1 -6.461 8.864 3.451 7 1HG GLU 1 2HG GLU 1 -7.016 8.955 5.637 8 2HG GLU 1 1HG GLU 1 -5.747 10.169 5.810 9 H ASN 2 H ASN 2 -2.610 10.374 2.747 10 HA ASN 2 HA ASN 2 -1.739 8.573 4.927 11 1HB ASN 2 2HB ASN 2 -0.883 6.939 3.186 12 2HB ASN 2 1HB ASN 2 -2.642 7.022 3.305 13 1HD2 ASN 2 1HD2 ASN 2 -2.320 6.129 0.943 14 2HD2 ASN 2 2HD2 ASN 2 -2.201 7.294 -0.285 15 H PHE 3 H PHE 3 0.706 8.108 4.608 16 HA PHE 3 HA PHE 3 2.220 10.460 4.508 17 1HB PHE 3 2HB PHE 3 2.858 8.169 5.348 18 2HB PHE 3 1HB PHE 3 3.104 7.681 3.672 19 HD1 PHE 3 1HD PHE 3 3.998 10.650 5.802 20 HD2 PHE 3 2HD PHE 3 5.320 7.694 2.979 21 HE1 PHE 3 1HE PHE 3 6.278 11.625 5.849 22 HE2 PHE 3 2HE PHE 3 7.600 8.669 3.025 23 HZ PHE 3 HZ PHE 3 8.078 10.634 4.460 24 H ALA 4 H ALA 4 3.942 10.990 2.820 25 HA ALA 4 HA ALA 4 2.895 10.534 0.044 26 1HB ALA 4 1HB ALA 4 3.835 12.910 -0.299 27 2HB ALA 4 2HB ALA 4 3.934 12.997 1.460 28 3HB ALA 4 3HB ALA 4 2.370 12.775 0.673 29 H GLY 5 H GLY 5 4.631 8.697 0.440 30 1HA GLY 5 2HA GLY 5 7.389 9.737 0.040 31 2HA GLY 5 1HA GLY 5 6.979 8.077 0.475 32 H GLY 6 H GLY 6 4.780 8.119 -1.610 33 1HA GLY 6 2HA GLY 6 4.980 8.462 -4.140 34 2HA GLY 6 1HA GLY 6 6.567 7.710 -3.974 35 H CYS 7 H CYS 7 3.088 7.115 -3.691 36 HA CYS 7 HA CYS 7 3.665 4.182 -3.981 37 1HB CYS 7 2HB CYS 7 1.577 5.678 -2.369 38 2HB CYS 7 1HB CYS 7 1.538 3.936 -2.621 39 H ALA 8 H ALA 8 1.501 3.068 -4.778 40 HA ALA 8 HA ALA 8 0.765 4.366 -7.305 41 1HB ALA 8 1HB ALA 8 0.881 1.747 -6.146 42 2HB ALA 8 2HB ALA 8 0.635 2.180 -7.837 43 3HB ALA 8 3HB ALA 8 -0.751 2.012 -6.761 44 H THR 9 H THR 9 -1.834 3.722 -7.716 45 HA THR 9 HA THR 9 -3.415 5.749 -6.773 46 HB THR 9 HB THR 9 -4.361 4.342 -8.384 47 HG1 THR 9 1HG THR 9 -6.038 4.731 -7.076 48 1HG2 THR 9 1HG2 THR 9 -4.660 1.777 -7.352 49 2HG2 THR 9 2HG2 THR 9 -3.057 2.259 -6.802 50 3HG2 THR 9 3HG2 THR 9 -3.442 2.283 -8.523 51 H GLY 10 H GLY 10 -4.623 2.789 -5.376 52 1HA GLY 10 2HA GLY 10 -4.680 4.127 -2.733 53 2HA GLY 10 1HA GLY 10 -5.622 2.706 -3.187 54 H PHE 11 H PHE 11 -2.125 3.509 -3.140 55 HA PHE 11 HA PHE 11 -1.509 0.816 -2.113 56 1HB PHE 11 2HB PHE 11 -0.353 3.029 -3.673 57 2HB PHE 11 1HB PHE 11 0.761 2.279 -2.574 58 HD1 PHE 11 1HD PHE 11 -1.976 1.065 -4.849 59 HD2 PHE 11 2HD PHE 11 2.105 0.645 -3.586 60 HE1 PHE 11 1HE PHE 11 -1.641 -0.747 -6.503 61 HE2 PHE 11 2HE PHE 11 2.432 -1.174 -5.226 62 HZ PHE 11 HZ PHE 11 0.561 -1.866 -6.694 63 H MET 12 H MET 12 -1.395 0.708 0.144 64 HA MET 12 HA MET 12 -0.761 3.179 1.680 65 1HB MET 12 2HB MET 12 -2.761 1.889 2.265 66 2HB MET 12 1HB MET 12 -1.789 0.428 2.450 67 1HG MET 12 2HG MET 12 -0.644 2.537 4.039 68 2HG MET 12 1HG MET 12 -2.358 2.380 4.425 69 1HE MET 12 1HE MET 12 -1.779 1.692 6.856 70 2HE MET 12 2HE MET 12 -0.074 1.898 6.465 71 3HE MET 12 3HE MET 12 -0.611 0.435 7.288 72 H ARG 13 H ARG 13 1.283 3.449 2.455 73 HA ARG 13 HA ARG 13 3.503 1.854 1.975 74 1HB ARG 13 2HB ARG 13 3.023 4.207 3.172 75 2HB ARG 13 1HB ARG 13 3.303 3.234 4.615 76 1HG ARG 13 2HG ARG 13 5.413 4.222 3.845 77 2HG ARG 13 1HG ARG 13 5.461 2.468 3.661 78 1HD ARG 13 2HD ARG 13 5.830 2.698 1.441 79 2HD ARG 13 1HD ARG 13 4.336 3.641 1.276 80 HE ARG 13 HE ARG 13 5.632 5.618 1.384 81 1HH1 ARG 13 1HH1 ARG 13 7.907 3.863 0.346 82 2HH1 ARG 13 2HH1 ARG 13 9.173 4.270 1.456 83 1HH2 ARG 13 1HH2 ARG 13 7.035 5.726 3.768 84 2HH2 ARG 13 2HH2 ARG 13 8.678 5.325 3.396 85 H THR 14 H THR 14 4.105 -0.153 2.662 86 HA THR 14 HA THR 14 2.605 -1.471 4.842 87 HB THR 14 HB THR 14 4.885 -2.663 3.291 88 HG1 THR 14 1HG THR 14 3.811 -1.697 1.660 89 1HG2 THR 14 1HG2 THR 14 3.640 -3.970 4.998 90 2HG2 THR 14 2HG2 THR 14 3.459 -4.644 3.378 91 3HG2 THR 14 3HG2 THR 14 2.153 -3.697 4.091 92 H ALA 15 H ALA 15 3.583 -2.115 6.795 93 HA ALA 15 HA ALA 15 5.522 -0.621 8.067 94 1HB ALA 15 1HB ALA 15 5.816 -3.409 8.773 95 2HB ALA 15 2HB ALA 15 4.121 -3.049 8.446 96 3HB ALA 15 3HB ALA 15 4.999 -2.127 9.667 97 H ASP 16 H ASP 16 6.055 -3.128 5.668 98 HA ASP 16 HA ASP 16 8.867 -3.550 6.195 99 1HB ASP 16 2HB ASP 16 6.828 -4.189 4.130 100 2HB ASP 16 1HB ASP 16 8.506 -4.226 3.589 101 H GLY 17 H GLY 17 7.167 -0.906 4.898 102 1HA GLY 17 2HA GLY 17 8.176 1.169 4.257 103 2HA GLY 17 1HA GLY 17 9.702 0.322 4.004 104 H ARG 18 H ARG 18 6.438 -0.320 2.689 105 HA ARG 18 HA ARG 18 7.449 0.338 -0.037 106 1HB ARG 18 2HB ARG 18 6.451 -2.352 0.939 107 2HB ARG 18 1HB ARG 18 6.601 -1.942 -0.770 108 1HG ARG 18 2HG ARG 18 8.998 -1.491 -0.468 109 2HG ARG 18 1HG ARG 18 8.861 -1.862 1.251 110 1HD ARG 18 2HD ARG 18 9.074 -4.078 0.832 111 2HD ARG 18 1HD ARG 18 7.743 -4.022 -0.340 112 HE ARG 18 HE ARG 18 9.928 -2.770 -1.590 113 1HH1 ARG 18 1HH2 ARG 18 8.422 -5.744 -1.311 114 2HH1 ARG 18 2HH2 ARG 18 9.751 -6.677 -1.915 115 1HH2 ARG 18 1HH1 ARG 18 11.967 -4.010 -1.916 116 2HH2 ARG 18 2HH1 ARG 18 11.759 -5.696 -2.254 117 H CYS 19 H CYS 19 5.666 0.455 -1.620 118 HA CYS 19 HA CYS 19 3.148 1.390 -0.394 119 1HB CYS 19 2HB CYS 19 4.263 1.318 -3.214 120 2HB CYS 19 1HB CYS 19 2.778 2.145 -2.742 121 H LYS 20 H LYS 20 1.423 -0.001 -0.217 122 HA LYS 20 HA LYS 20 1.202 -2.229 -2.212 123 1HB LYS 20 2HB LYS 20 1.753 -2.364 0.553 124 2HB LYS 20 1HB LYS 20 0.069 -2.860 0.378 125 1HG LYS 20 2HG LYS 20 0.661 -4.556 -1.236 126 2HG LYS 20 1HG LYS 20 2.325 -3.975 -1.308 127 1HD LYS 20 2HD LYS 20 2.664 -4.590 1.044 128 2HD LYS 20 1HD LYS 20 0.988 -5.127 1.157 129 1HE LYS 20 2HE LYS 20 2.150 -7.143 0.742 130 2HE LYS 20 1HE LYS 20 1.628 -6.664 -0.885 131 1HZ LYS 20 1HZ LYS 20 3.697 -5.891 -1.432 132 2HZ LYS 20 2HZ LYS 20 4.135 -7.172 -0.405 133 3HZ LYS 20 3HZ LYS 20 4.137 -5.574 0.174 134 HA PRO 21 HA PRO 21 -2.773 -0.387 -2.661 135 1HB PRO 21 2HB PRO 21 -3.828 -2.271 -4.350 136 2HB PRO 21 1HB PRO 21 -2.749 -0.969 -4.860 137 1HG PRO 21 2HG PRO 21 -2.191 -3.823 -4.475 138 2HG PRO 21 1HG PRO 21 -1.398 -2.668 -5.530 139 1HD PRO 21 2HD PRO 21 -0.413 -3.640 -3.103 140 2HD PRO 21 1HD PRO 21 0.192 -2.226 -3.982 141 H THR 22 H THR 22 -4.641 -0.531 -1.574 142 HA THR 22 HA THR 22 -5.048 -2.690 0.336 143 HB THR 22 HB THR 22 -6.688 -1.204 1.196 144 HG1 THR 22 1HG THR 22 -6.767 0.212 -1.238 145 1HG2 THR 22 1HG2 THR 22 -5.096 0.869 -0.258 146 2HG2 THR 22 2HG2 THR 22 -4.220 -0.267 0.767 147 3HG2 THR 22 3HG2 THR 22 -5.482 0.754 1.459 148 H PHE 23 H PHE 23 -6.455 -1.724 -2.756 149 HA PHE 23 HA PHE 23 -8.183 -4.177 -2.658 150 1HB PHE 23 2HB PHE 23 -8.775 -1.349 -3.042 151 2HB PHE 23 1HB PHE 23 -9.354 -2.319 -4.397 152 HD1 PHE 23 1HD PHE 23 -9.835 -1.446 -0.909 153 HD2 PHE 23 2HD PHE 23 -10.847 -4.308 -3.948 154 HE1 PHE 23 1HE PHE 23 -11.738 -2.240 0.470 155 HE2 PHE 23 2HE PHE 23 -12.749 -5.101 -2.569 156 HZ PHE 23 HZ PHE 23 -13.194 -4.067 -0.359 Start of MODEL 15 1 1H GLU 1 1HT GLU 1 -5.443 20.205 -3.168 2 2H GLU 1 2HT GLU 1 -5.386 18.846 -4.185 3 3H GLU 1 3HT GLU 1 -4.720 20.322 -4.699 4 HA GLU 1 HA GLU 1 -2.751 19.752 -3.855 5 1HB GLU 1 2HB GLU 1 -2.647 19.590 -1.370 6 2HB GLU 1 1HB GLU 1 -3.659 20.935 -1.898 7 1HG GLU 1 2HG GLU 1 -5.450 18.828 -1.796 8 2HG GLU 1 1HG GLU 1 -4.400 18.518 -0.413 9 H ASN 2 H ASN 2 -1.447 17.881 -3.431 10 HA ASN 2 HA ASN 2 -2.972 15.300 -3.255 11 1HB ASN 2 2HB ASN 2 -1.398 14.412 -4.856 12 2HB ASN 2 1HB ASN 2 -1.956 15.961 -5.489 13 1HD2 ASN 2 1HD2 ASN 2 -0.226 17.114 -6.344 14 2HD2 ASN 2 2HD2 ASN 2 1.339 17.158 -5.690 15 H PHE 3 H PHE 3 -1.118 13.495 -2.752 16 HA PHE 3 HA PHE 3 0.233 14.454 -0.260 17 1HB PHE 3 2HB PHE 3 -1.436 12.710 0.035 18 2HB PHE 3 1HB PHE 3 -0.698 11.735 -1.237 19 HD1 PHE 3 1HD PHE 3 -0.280 13.037 2.201 20 HD2 PHE 3 2HD PHE 3 1.319 10.463 -0.843 21 HE1 PHE 3 1HE PHE 3 1.245 12.014 3.866 22 HE2 PHE 3 2HE PHE 3 2.843 9.438 0.823 23 HZ PHE 3 HZ PHE 3 2.806 10.215 3.178 24 H ALA 4 H ALA 4 2.261 15.128 -1.061 25 HA ALA 4 HA ALA 4 3.794 13.947 -3.114 26 1HB ALA 4 1HB ALA 4 5.374 15.452 -2.383 27 2HB ALA 4 2HB ALA 4 5.176 14.992 -0.692 28 3HB ALA 4 3HB ALA 4 4.007 16.069 -1.456 29 H GLY 5 H GLY 5 3.800 11.644 -2.994 30 1HA GLY 5 2HA GLY 5 5.538 10.547 -0.839 31 2HA GLY 5 1HA GLY 5 3.995 9.759 -1.175 32 H GLY 6 H GLY 6 4.841 7.814 -1.984 33 1HA GLY 6 2HA GLY 6 5.860 7.957 -4.737 34 2HA GLY 6 1HA GLY 6 6.978 7.246 -3.571 35 H CYS 7 H CYS 7 3.433 6.954 -3.659 36 HA CYS 7 HA CYS 7 3.798 3.996 -4.026 37 1HB CYS 7 2HB CYS 7 1.830 5.617 -2.381 38 2HB CYS 7 1HB CYS 7 1.727 3.869 -2.591 39 H ALA 8 H ALA 8 1.489 3.053 -4.723 40 HA ALA 8 HA ALA 8 0.795 4.436 -7.234 41 1HB ALA 8 1HB ALA 8 0.830 1.773 -6.155 42 2HB ALA 8 2HB ALA 8 0.612 2.272 -7.831 43 3HB ALA 8 3HB ALA 8 -0.787 2.121 -6.768 44 H THR 9 H THR 9 -1.817 3.923 -7.635 45 HA THR 9 HA THR 9 -3.296 5.958 -6.530 46 HB THR 9 HB THR 9 -4.270 4.741 -8.277 47 HG1 THR 9 1HG THR 9 -6.096 4.893 -7.285 48 1HG2 THR 9 1HG2 THR 9 -4.748 2.127 -7.451 49 2HG2 THR 9 2HG2 THR 9 -3.125 2.467 -6.850 50 3HG2 THR 9 3HG2 THR 9 -3.486 2.647 -8.568 51 H GLY 10 H GLY 10 -4.704 2.980 -5.411 52 1HA GLY 10 2HA GLY 10 -4.790 4.086 -2.681 53 2HA GLY 10 1HA GLY 10 -5.672 2.670 -3.252 54 H PHE 11 H PHE 11 -2.189 3.536 -3.107 55 HA PHE 11 HA PHE 11 -1.559 0.821 -2.143 56 1HB PHE 11 2HB PHE 11 -0.397 3.061 -3.653 57 2HB PHE 11 1HB PHE 11 0.710 2.308 -2.551 58 HD1 PHE 11 1HD PHE 11 2.055 0.646 -3.532 59 HD2 PHE 11 2HD PHE 11 -1.981 1.141 -4.905 60 HE1 PHE 11 1HE PHE 11 2.406 -1.151 -5.189 61 HE2 PHE 11 2HE PHE 11 -1.628 -0.664 -6.563 62 HZ PHE 11 HZ PHE 11 0.564 -1.807 -6.710 63 H MET 12 H MET 12 -1.432 0.646 0.099 64 HA MET 12 HA MET 12 -0.897 3.091 1.711 65 1HB MET 12 2HB MET 12 -2.839 1.821 2.327 66 2HB MET 12 1HB MET 12 -1.938 0.305 2.276 67 1HG MET 12 2HG MET 12 -0.829 2.354 4.097 68 2HG MET 12 1HG MET 12 -2.404 1.713 4.565 69 1HE MET 12 1HE MET 12 -1.621 -0.954 6.585 70 2HE MET 12 2HE MET 12 -2.279 0.653 6.287 71 3HE MET 12 3HE MET 12 -0.651 0.482 6.934 72 H ARG 13 H ARG 13 1.185 3.429 2.350 73 HA ARG 13 HA ARG 13 3.428 1.872 1.939 74 1HB ARG 13 2HB ARG 13 2.903 4.232 3.104 75 2HB ARG 13 1HB ARG 13 3.184 3.280 4.563 76 1HG ARG 13 2HG ARG 13 5.292 4.263 3.834 77 2HG ARG 13 1HG ARG 13 5.356 2.516 3.597 78 1HD ARG 13 2HD ARG 13 5.668 2.779 1.368 79 2HD ARG 13 1HD ARG 13 4.244 3.833 1.251 80 HE ARG 13 HE ARG 13 5.665 5.718 1.508 81 1HH1 ARG 13 1HH2 ARG 13 7.629 3.468 0.412 82 2HH1 ARG 13 2HH2 ARG 13 9.033 3.864 1.346 83 1HH2 ARG 13 1HH1 ARG 13 7.318 5.941 3.531 84 2HH2 ARG 13 2HH1 ARG 13 8.857 5.264 3.112 85 H THR 14 H THR 14 4.083 -0.109 2.675 86 HA THR 14 HA THR 14 2.579 -1.399 4.882 87 HB THR 14 HB THR 14 4.442 -3.191 3.931 88 HG1 THR 14 1HG THR 14 3.964 -2.598 1.527 89 1HG2 THR 14 1HG2 THR 14 2.570 -4.275 3.262 90 2HG2 THR 14 2HG2 THR 14 2.083 -2.954 2.201 91 3HG2 THR 14 3HG2 THR 14 1.701 -2.888 3.921 92 H ALA 15 H ALA 15 3.627 -2.152 6.788 93 HA ALA 15 HA ALA 15 5.549 -0.634 8.068 94 1HB ALA 15 1HB ALA 15 5.555 -2.367 9.629 95 2HB ALA 15 2HB ALA 15 5.582 -3.618 8.387 96 3HB ALA 15 3HB ALA 15 4.089 -2.743 8.725 97 H ASP 16 H ASP 16 6.093 -3.083 5.608 98 HA ASP 16 HA ASP 16 8.925 -3.443 6.058 99 1HB ASP 16 2HB ASP 16 6.820 -4.302 4.281 100 2HB ASP 16 1HB ASP 16 8.243 -3.869 3.334 101 H GLY 17 H GLY 17 7.145 -0.800 4.911 102 1HA GLY 17 2HA GLY 17 8.046 1.307 4.248 103 2HA GLY 17 1HA GLY 17 9.611 0.529 3.993 104 H ARG 18 H ARG 18 6.495 -0.537 2.704 105 HA ARG 18 HA ARG 18 7.448 0.177 -0.047 106 1HB ARG 18 2HB ARG 18 6.318 -2.437 0.996 107 2HB ARG 18 1HB ARG 18 6.613 -2.096 -0.709 108 1HG ARG 18 2HG ARG 18 8.899 -1.536 1.077 109 2HG ARG 18 1HG ARG 18 8.453 -3.239 0.956 110 1HD ARG 18 2HD ARG 18 8.515 -1.764 -1.620 111 2HD ARG 18 1HD ARG 18 10.088 -2.021 -0.839 112 HE ARG 18 HE ARG 18 8.156 -4.240 -1.410 113 1HH1 ARG 18 1HH2 ARG 18 10.577 -3.699 -3.182 114 2HH1 ARG 18 2HH2 ARG 18 11.710 -4.852 -2.559 115 1HH2 ARG 18 1HH1 ARG 18 9.939 -5.410 0.369 116 2HH2 ARG 18 2HH1 ARG 18 11.350 -5.819 -0.550 117 H CYS 19 H CYS 19 5.675 0.309 -1.619 118 HA CYS 19 HA CYS 19 3.166 1.325 -0.429 119 1HB CYS 19 2HB CYS 19 4.280 1.173 -3.246 120 2HB CYS 19 1HB CYS 19 2.860 2.100 -2.759 121 H LYS 20 H LYS 20 1.439 -0.060 -0.215 122 HA LYS 20 HA LYS 20 1.184 -2.321 -2.173 123 1HB LYS 20 2HB LYS 20 1.998 -2.717 0.299 124 2HB LYS 20 1HB LYS 20 0.294 -2.494 0.695 125 1HG LYS 20 2HG LYS 20 0.153 -4.204 -1.452 126 2HG LYS 20 1HG LYS 20 1.626 -4.750 -0.648 127 1HD LYS 20 2HD LYS 20 0.504 -5.262 1.345 128 2HD LYS 20 1HD LYS 20 -0.861 -4.215 0.959 129 1HE LYS 20 2HE LYS 20 -1.812 -6.277 0.460 130 2HE LYS 20 1HE LYS 20 -1.066 -5.925 -1.113 131 1HZ LYS 20 1HZ LYS 20 -0.143 -7.960 -0.639 132 2HZ LYS 20 2HZ LYS 20 -0.117 -7.691 1.039 133 3HZ LYS 20 3HZ LYS 20 1.024 -6.930 0.036 134 HA PRO 21 HA PRO 21 -2.775 -0.409 -2.640 135 1HB PRO 21 2HB PRO 21 -3.817 -2.242 -4.388 136 2HB PRO 21 1HB PRO 21 -2.729 -0.931 -4.852 137 1HG PRO 21 2HG PRO 21 -2.181 -3.795 -4.534 138 2HG PRO 21 1HG PRO 21 -1.380 -2.616 -5.558 139 1HD PRO 21 2HD PRO 21 -0.406 -3.645 -3.153 140 2HD PRO 21 1HD PRO 21 0.196 -2.206 -3.991 141 H THR 22 H THR 22 -4.594 -0.560 -1.501 142 HA THR 22 HA THR 22 -5.026 -2.745 0.349 143 HB THR 22 HB THR 22 -6.718 -1.289 1.181 144 HG1 THR 22 1HG THR 22 -6.706 0.138 -1.253 145 1HG2 THR 22 1HG2 THR 22 -4.209 -0.336 0.728 146 2HG2 THR 22 2HG2 THR 22 -5.450 0.574 1.588 147 3HG2 THR 22 3HG2 THR 22 -5.165 0.874 -0.126 148 H PHE 23 H PHE 23 -6.263 -1.912 -2.825 149 HA PHE 23 HA PHE 23 -7.980 -4.366 -2.741 150 1HB PHE 23 2HB PHE 23 -9.254 -2.222 -2.385 151 2HB PHE 23 1HB PHE 23 -8.704 -1.688 -3.973 152 HD1 PHE 23 1HD PHE 23 -10.668 -1.686 -5.292 153 HD2 PHE 23 2HD PHE 23 -9.718 -5.114 -2.883 154 HE1 PHE 23 1HE PHE 23 -12.517 -2.949 -6.359 155 HE2 PHE 23 2HE PHE 23 -11.567 -6.375 -3.950 156 HZ PHE 23 HZ PHE 23 -12.967 -5.292 -5.688 Start of MODEL 16 1 1H GLU 1 1HT GLU 1 3.309 20.428 0.662 2 2H GLU 1 2HT GLU 1 3.848 21.083 2.133 3 3H GLU 1 3HT GLU 1 4.629 19.730 1.466 4 HA GLU 1 HA GLU 1 4.527 22.139 -0.191 5 1HB GLU 1 2HB GLU 1 5.108 22.405 2.464 6 2HB GLU 1 1HB GLU 1 6.701 22.012 1.817 7 1HG GLU 1 2HG GLU 1 4.921 24.159 0.639 8 2HG GLU 1 1HG GLU 1 6.155 24.486 1.857 9 H ASN 2 H ASN 2 6.773 19.876 1.463 10 HA ASN 2 HA ASN 2 7.925 19.231 -1.234 11 1HB ASN 2 2HB ASN 2 9.332 20.674 0.251 12 2HB ASN 2 1HB ASN 2 9.315 19.390 1.459 13 1HD2 ASN 2 1HD2 ASN 2 9.649 19.147 -2.119 14 2HD2 ASN 2 2HD2 ASN 2 11.150 18.357 -2.074 15 H PHE 3 H PHE 3 6.202 17.443 -1.043 16 HA PHE 3 HA PHE 3 6.374 15.389 0.952 17 1HB PHE 3 2HB PHE 3 4.489 15.847 -0.636 18 2HB PHE 3 1HB PHE 3 5.490 15.225 -1.948 19 HD1 PHE 3 1HD PHE 3 4.818 14.124 1.580 20 HD2 PHE 3 2HD PHE 3 4.836 13.086 -2.588 21 HE1 PHE 3 1HE PHE 3 4.138 11.809 2.155 22 HE2 PHE 3 2HE PHE 3 4.156 10.770 -2.014 23 HZ PHE 3 HZ PHE 3 3.807 10.132 0.357 24 H ALA 4 H ALA 4 7.260 13.197 0.643 25 HA ALA 4 HA ALA 4 9.408 12.958 -1.414 26 1HB ALA 4 1HB ALA 4 10.515 11.919 0.921 27 2HB ALA 4 2HB ALA 4 9.666 13.363 1.474 28 3HB ALA 4 3HB ALA 4 10.895 13.490 0.215 29 H GLY 5 H GLY 5 9.011 11.029 -2.422 30 1HA GLY 5 2HA GLY 5 9.083 8.558 -2.181 31 2HA GLY 5 1HA GLY 5 8.088 8.740 -0.734 32 H GLY 6 H GLY 6 5.976 8.274 -1.047 33 1HA GLY 6 2HA GLY 6 3.858 8.775 -2.181 34 2HA GLY 6 1HA GLY 6 4.760 8.943 -3.689 35 H CYS 7 H CYS 7 2.588 7.273 -3.703 36 HA CYS 7 HA CYS 7 3.872 4.632 -4.144 37 1HB CYS 7 2HB CYS 7 1.608 5.244 -2.229 38 2HB CYS 7 1HB CYS 7 1.938 3.614 -2.816 39 H ALA 8 H ALA 8 1.812 3.105 -4.891 40 HA ALA 8 HA ALA 8 0.870 4.294 -7.353 41 1HB ALA 8 1HB ALA 8 0.802 2.085 -7.764 42 2HB ALA 8 2HB ALA 8 -0.606 1.963 -6.711 43 3HB ALA 8 3HB ALA 8 1.014 1.735 -6.050 44 H THR 9 H THR 9 -1.703 3.750 -7.735 45 HA THR 9 HA THR 9 -3.251 5.779 -6.744 46 HB THR 9 HB THR 9 -4.167 4.424 -8.426 47 HG1 THR 9 1HG THR 9 -6.049 3.461 -7.421 48 1HG2 THR 9 1HG2 THR 9 -2.965 2.294 -6.855 49 2HG2 THR 9 2HG2 THR 9 -3.377 2.319 -8.570 50 3HG2 THR 9 3HG2 THR 9 -4.593 1.864 -7.376 51 H GLY 10 H GLY 10 -4.661 2.886 -5.465 52 1HA GLY 10 2HA GLY 10 -4.719 4.129 -2.791 53 2HA GLY 10 1HA GLY 10 -5.643 2.712 -3.295 54 H PHE 11 H PHE 11 -2.145 3.497 -3.204 55 HA PHE 11 HA PHE 11 -1.562 0.808 -2.149 56 1HB PHE 11 2HB PHE 11 -0.391 2.976 -3.745 57 2HB PHE 11 1HB PHE 11 0.723 2.235 -2.639 58 HD1 PHE 11 1HD PHE 11 2.035 0.551 -3.623 59 HD2 PHE 11 2HD PHE 11 -2.043 1.024 -4.878 60 HE1 PHE 11 1HE PHE 11 2.325 -1.289 -5.245 61 HE2 PHE 11 2HE PHE 11 -1.749 -0.823 -6.501 62 HZ PHE 11 HZ PHE 11 0.435 -1.978 -6.688 63 H MET 12 H MET 12 -1.427 0.707 0.099 64 HA MET 12 HA MET 12 -0.774 3.184 1.620 65 1HB MET 12 2HB MET 12 -2.782 1.628 2.032 66 2HB MET 12 1HB MET 12 -1.609 0.472 2.668 67 1HG MET 12 2HG MET 12 -0.870 2.068 4.347 68 2HG MET 12 1HG MET 12 -1.909 3.319 3.663 69 1HE MET 12 1HE MET 12 -3.213 2.519 7.102 70 2HE MET 12 2HE MET 12 -3.848 3.698 5.958 71 3HE MET 12 3HE MET 12 -2.110 3.443 6.076 72 H ARG 13 H ARG 13 1.273 3.444 2.392 73 HA ARG 13 HA ARG 13 3.496 1.875 1.923 74 1HB ARG 13 2HB ARG 13 3.041 4.180 3.156 75 2HB ARG 13 1HB ARG 13 3.184 3.181 4.601 76 1HG ARG 13 2HG ARG 13 5.378 4.081 4.041 77 2HG ARG 13 1HG ARG 13 5.378 2.341 3.747 78 1HD ARG 13 2HD ARG 13 5.981 2.733 1.602 79 2HD ARG 13 1HD ARG 13 4.461 3.618 1.359 80 HE ARG 13 HE ARG 13 5.609 5.667 1.833 81 1HH1 ARG 13 1HH2 ARG 13 7.776 3.750 0.511 82 2HH1 ARG 13 2HH2 ARG 13 9.157 4.235 1.437 83 1HH2 ARG 13 1HH1 ARG 13 7.294 5.923 3.827 84 2HH2 ARG 13 2HH1 ARG 13 8.885 5.464 3.315 85 H THR 14 H THR 14 4.257 -0.073 2.678 86 HA THR 14 HA THR 14 2.641 -1.522 4.706 87 HB THR 14 HB THR 14 4.670 -3.174 3.758 88 HG1 THR 14 1HG THR 14 4.641 -2.725 1.504 89 1HG2 THR 14 1HG2 THR 14 1.968 -2.692 2.476 90 2HG2 THR 14 2HG2 THR 14 2.222 -3.641 3.940 91 3HG2 THR 14 3HG2 THR 14 2.913 -4.180 2.410 92 H ALA 15 H ALA 15 3.619 -2.379 6.613 93 HA ALA 15 HA ALA 15 5.366 -0.871 8.119 94 1HB ALA 15 1HB ALA 15 5.046 -2.597 9.554 95 2HB ALA 15 2HB ALA 15 5.814 -3.743 8.456 96 3HB ALA 15 3HB ALA 15 4.107 -3.346 8.263 97 H ASP 16 H ASP 16 6.268 -3.297 5.695 98 HA ASP 16 HA ASP 16 9.091 -3.318 6.302 99 1HB ASP 16 2HB ASP 16 9.203 -4.435 4.082 100 2HB ASP 16 1HB ASP 16 7.902 -5.091 5.076 101 H GLY 17 H GLY 17 7.121 -0.921 4.932 102 1HA GLY 17 2HA GLY 17 7.893 1.252 4.284 103 2HA GLY 17 1HA GLY 17 9.511 0.584 4.060 104 H ARG 18 H ARG 18 6.373 -0.462 2.704 105 HA ARG 18 HA ARG 18 7.435 0.193 -0.022 106 1HB ARG 18 2HB ARG 18 6.473 -2.431 1.109 107 2HB ARG 18 1HB ARG 18 6.385 -2.115 -0.624 108 1HG ARG 18 2HG ARG 18 8.722 -1.921 -0.835 109 2HG ARG 18 1HG ARG 18 8.947 -1.655 0.895 110 1HD ARG 18 2HD ARG 18 7.671 -4.165 0.692 111 2HD ARG 18 1HD ARG 18 8.939 -4.162 -0.552 112 HE ARG 18 HE ARG 18 9.757 -3.071 2.056 113 1HH1 ARG 18 1HH2 ARG 18 9.075 -6.051 0.556 114 2HH1 ARG 18 2HH2 ARG 18 10.555 -6.809 1.044 115 1HH2 ARG 18 1HH1 ARG 18 11.886 -3.922 2.430 116 2HH2 ARG 18 2HH1 ARG 18 12.145 -5.604 2.107 117 H CYS 19 H CYS 19 5.671 0.214 -1.672 118 HA CYS 19 HA CYS 19 3.174 1.327 -0.548 119 1HB CYS 19 2HB CYS 19 4.298 1.037 -3.351 120 2HB CYS 19 1HB CYS 19 2.889 2.003 -2.912 121 H LYS 20 H LYS 20 1.463 -0.063 -0.238 122 HA LYS 20 HA LYS 20 1.141 -2.352 -2.153 123 1HB LYS 20 2HB LYS 20 1.902 -2.538 0.460 124 2HB LYS 20 1HB LYS 20 0.148 -2.634 0.626 125 1HG LYS 20 2HG LYS 20 0.680 -4.284 -1.545 126 2HG LYS 20 1HG LYS 20 2.020 -4.609 -0.445 127 1HD LYS 20 2HD LYS 20 0.567 -5.258 1.312 128 2HD LYS 20 1HD LYS 20 -0.838 -4.539 0.526 129 1HE LYS 20 2HE LYS 20 -1.262 -6.475 -0.567 130 2HE LYS 20 1HE LYS 20 0.386 -6.502 -1.225 131 1HZ LYS 20 1HZ LYS 20 -0.234 -8.357 0.380 132 2HZ LYS 20 2HZ LYS 20 -0.177 -7.177 1.600 133 3HZ LYS 20 3HZ LYS 20 1.213 -7.528 0.688 134 HA PRO 21 HA PRO 21 -2.803 -0.407 -2.594 135 1HB PRO 21 2HB PRO 21 -3.914 -2.295 -4.240 136 2HB PRO 21 1HB PRO 21 -2.825 -1.015 -4.783 137 1HG PRO 21 2HG PRO 21 -2.298 -3.871 -4.365 138 2HG PRO 21 1HG PRO 21 -1.517 -2.743 -5.459 139 1HD PRO 21 2HD PRO 21 -0.476 -3.685 -3.051 140 2HD PRO 21 1HD PRO 21 0.104 -2.276 -3.954 141 H THR 22 H THR 22 -4.600 -0.477 -1.416 142 HA THR 22 HA THR 22 -5.030 -2.579 0.533 143 HB THR 22 HB THR 22 -6.668 -1.057 1.349 144 HG1 THR 22 1HG THR 22 -6.700 0.159 -1.209 145 1HG2 THR 22 1HG2 THR 22 -4.145 -0.138 0.628 146 2HG2 THR 22 2HG2 THR 22 -5.266 0.684 1.713 147 3HG2 THR 22 3HG2 THR 22 -5.227 1.107 0.002 148 H PHE 23 H PHE 23 -5.328 -4.370 -1.127 149 HA PHE 23 HA PHE 23 -8.101 -4.362 -2.274 150 1HB PHE 23 2HB PHE 23 -5.774 -4.578 -3.598 151 2HB PHE 23 1HB PHE 23 -5.986 -6.274 -3.161 152 HD1 PHE 23 1HD PHE 23 -8.058 -3.412 -4.438 153 HD2 PHE 23 2HD PHE 23 -7.176 -7.611 -4.647 154 HE1 PHE 23 1HE PHE 23 -9.731 -3.674 -6.250 155 HE2 PHE 23 2HE PHE 23 -8.849 -7.872 -6.459 156 HZ PHE 23 HZ PHE 23 -10.126 -5.904 -7.261 Start of MODEL 17 1 1H GLU 1 1HT GLU 1 17.148 11.820 -14.023 2 2H GLU 1 2HT GLU 1 15.701 12.485 -13.431 3 3H GLU 1 3HT GLU 1 15.844 10.805 -13.638 4 HA GLU 1 HA GLU 1 17.843 11.100 -11.975 5 1HB GLU 1 2HB GLU 1 16.957 13.667 -12.282 6 2HB GLU 1 1HB GLU 1 16.070 13.182 -10.837 7 1HG GLU 1 2HG GLU 1 17.980 12.942 -9.576 8 2HG GLU 1 1HG GLU 1 18.961 12.466 -10.962 9 H ASN 2 H ASN 2 17.077 9.120 -11.212 10 HA ASN 2 HA ASN 2 14.352 8.556 -10.512 11 1HB ASN 2 2HB ASN 2 17.046 7.345 -10.257 12 2HB ASN 2 1HB ASN 2 15.847 6.768 -9.099 13 1HD2 ASN 2 1HD2 ASN 2 16.513 4.801 -10.771 14 2HD2 ASN 2 2HD2 ASN 2 15.386 4.586 -12.023 15 H PHE 3 H PHE 3 13.348 8.529 -8.449 16 HA PHE 3 HA PHE 3 14.887 9.604 -6.133 17 1HB PHE 3 2HB PHE 3 13.973 11.570 -7.145 18 2HB PHE 3 1HB PHE 3 12.427 10.778 -7.448 19 HD1 PHE 3 1HD PHE 3 14.637 11.004 -4.423 20 HD2 PHE 3 2HD PHE 3 10.763 11.742 -6.128 21 HE1 PHE 3 1HE PHE 3 13.810 11.767 -2.213 22 HE2 PHE 3 2HE PHE 3 9.937 12.507 -3.918 23 HZ PHE 3 HZ PHE 3 11.460 12.519 -1.960 24 H ALA 4 H ALA 4 14.591 7.784 -4.836 25 HA ALA 4 HA ALA 4 12.409 6.018 -4.754 26 1HB ALA 4 1HB ALA 4 14.355 7.024 -2.665 27 2HB ALA 4 2HB ALA 4 14.447 5.533 -3.602 28 3HB ALA 4 3HB ALA 4 13.229 5.707 -2.339 29 H GLY 5 H GLY 5 10.566 5.905 -3.296 30 1HA GLY 5 2HA GLY 5 9.165 6.936 -1.556 31 2HA GLY 5 1HA GLY 5 9.777 8.509 -2.068 32 H GLY 6 H GLY 6 7.003 7.004 -2.032 33 1HA GLY 6 2HA GLY 6 5.268 8.215 -3.470 34 2HA GLY 6 1HA GLY 6 6.263 7.720 -4.841 35 H CYS 7 H CYS 7 3.429 7.002 -4.004 36 HA CYS 7 HA CYS 7 3.788 4.027 -4.157 37 1HB CYS 7 2HB CYS 7 1.851 5.695 -2.521 38 2HB CYS 7 1HB CYS 7 1.725 3.945 -2.700 39 H ALA 8 H ALA 8 1.440 3.090 -4.794 40 HA ALA 8 HA ALA 8 0.711 4.462 -7.311 41 1HB ALA 8 1HB ALA 8 0.583 2.294 -7.912 42 2HB ALA 8 2HB ALA 8 -0.828 2.127 -6.869 43 3HB ALA 8 3HB ALA 8 0.784 1.788 -6.235 44 H THR 9 H THR 9 -1.909 3.876 -7.653 45 HA THR 9 HA THR 9 -3.407 5.892 -6.536 46 HB THR 9 HB THR 9 -4.391 4.622 -8.245 47 HG1 THR 9 1HG THR 9 -6.068 4.991 -6.946 48 1HG2 THR 9 1HG2 THR 9 -3.193 2.610 -8.274 49 2HG2 THR 9 2HG2 THR 9 -4.808 2.081 -7.802 50 3HG2 THR 9 3HG2 THR 9 -3.547 2.263 -6.581 51 H GLY 10 H GLY 10 -4.783 2.939 -5.351 52 1HA GLY 10 2HA GLY 10 -4.804 4.061 -2.634 53 2HA GLY 10 1HA GLY 10 -5.678 2.626 -3.170 54 H PHE 11 H PHE 11 -2.210 3.542 -3.130 55 HA PHE 11 HA PHE 11 -1.507 0.847 -2.167 56 1HB PHE 11 2HB PHE 11 -0.434 3.096 -3.723 57 2HB PHE 11 1HB PHE 11 0.720 2.379 -2.645 58 HD1 PHE 11 1HD PHE 11 -1.968 1.214 -4.999 59 HD2 PHE 11 2HD PHE 11 2.033 0.649 -3.556 60 HE1 PHE 11 1HE PHE 11 -1.619 -0.600 -6.651 61 HE2 PHE 11 2HE PHE 11 2.376 -1.165 -5.195 62 HZ PHE 11 HZ PHE 11 0.553 -1.788 -6.750 63 H MET 12 H MET 12 -1.400 0.709 0.079 64 HA MET 12 HA MET 12 -0.800 3.165 1.650 65 1HB MET 12 2HB MET 12 -2.614 1.085 1.869 66 2HB MET 12 1HB MET 12 -1.381 0.649 3.050 67 1HG MET 12 2HG MET 12 -1.544 2.947 4.012 68 2HG MET 12 1HG MET 12 -2.857 3.292 2.888 69 1HE MET 12 1HE MET 12 -1.370 1.583 5.601 70 2HE MET 12 2HE MET 12 -2.524 0.491 6.362 71 3HE MET 12 3HE MET 12 -2.576 2.212 6.731 72 H ARG 13 H ARG 13 1.230 3.459 2.460 73 HA ARG 13 HA ARG 13 3.479 1.901 1.969 74 1HB ARG 13 2HB ARG 13 2.871 4.223 3.279 75 2HB ARG 13 1HB ARG 13 3.379 3.200 4.623 76 1HG ARG 13 2HG ARG 13 5.280 4.458 3.605 77 2HG ARG 13 1HG ARG 13 5.491 2.709 3.504 78 1HD ARG 13 2HD ARG 13 5.480 2.759 1.234 79 2HD ARG 13 1HD ARG 13 4.033 3.788 1.199 80 HE ARG 13 HE ARG 13 5.457 5.738 1.387 81 1HH1 ARG 13 1HH1 ARG 13 7.579 4.341 3.088 82 2HH1 ARG 13 2HH1 ARG 13 8.924 4.333 1.996 83 1HH2 ARG 13 1HH2 ARG 13 6.998 5.037 -0.801 84 2HH2 ARG 13 2HH2 ARG 13 8.595 4.720 -0.206 85 H THR 14 H THR 14 4.070 -0.125 2.628 86 HA THR 14 HA THR 14 2.572 -1.458 4.798 87 HB THR 14 HB THR 14 4.850 -2.697 3.308 88 HG1 THR 14 1HG THR 14 3.963 -1.689 1.614 89 1HG2 THR 14 1HG2 THR 14 3.760 -4.603 3.838 90 2HG2 THR 14 2HG2 THR 14 2.210 -3.958 3.296 91 3HG2 THR 14 3HG2 THR 14 2.793 -3.602 4.922 92 H ALA 15 H ALA 15 3.562 -2.231 6.706 93 HA ALA 15 HA ALA 15 5.444 -0.758 8.083 94 1HB ALA 15 1HB ALA 15 5.574 -2.660 9.538 95 2HB ALA 15 2HB ALA 15 5.255 -3.776 8.210 96 3HB ALA 15 3HB ALA 15 3.972 -2.722 8.802 97 H ASP 16 H ASP 16 6.096 -3.198 5.623 98 HA ASP 16 HA ASP 16 8.915 -3.509 6.181 99 1HB ASP 16 2HB ASP 16 8.885 -4.538 3.912 100 2HB ASP 16 1HB ASP 16 7.556 -5.120 4.913 101 H GLY 17 H GLY 17 7.122 -0.921 4.912 102 1HA GLY 17 2HA GLY 17 8.040 1.209 4.320 103 2HA GLY 17 1HA GLY 17 9.609 0.438 4.077 104 H ARG 18 H ARG 18 6.390 -0.306 2.698 105 HA ARG 18 HA ARG 18 7.434 0.417 0.001 106 1HB ARG 18 2HB ARG 18 6.718 -2.292 1.054 107 2HB ARG 18 1HB ARG 18 6.372 -1.931 -0.636 108 1HG ARG 18 2HG ARG 18 8.668 -1.435 -1.094 109 2HG ARG 18 1HG ARG 18 9.080 -1.443 0.621 110 1HD ARG 18 2HD ARG 18 9.541 -3.654 0.475 111 2HD ARG 18 1HD ARG 18 7.858 -3.961 0.000 112 HE ARG 18 HE ARG 18 8.525 -3.908 -2.293 113 1HH1 ARG 18 1HH1 ARG 18 10.348 -1.468 -1.907 114 2HH1 ARG 18 2HH1 ARG 18 11.885 -2.144 -2.330 115 1HH2 ARG 18 1HH2 ARG 18 10.811 -5.429 -2.078 116 2HH2 ARG 18 2HH2 ARG 18 12.146 -4.385 -2.430 117 H CYS 19 H CYS 19 5.656 0.404 -1.634 118 HA CYS 19 HA CYS 19 3.136 1.420 -0.473 119 1HB CYS 19 2HB CYS 19 4.216 1.179 -3.296 120 2HB CYS 19 1HB CYS 19 2.818 2.137 -2.806 121 H LYS 20 H LYS 20 1.501 -0.041 -0.118 122 HA LYS 20 HA LYS 20 1.219 -2.344 -2.025 123 1HB LYS 20 2HB LYS 20 1.442 -2.145 0.892 124 2HB LYS 20 1HB LYS 20 0.032 -3.074 0.382 125 1HG LYS 20 2HG LYS 20 2.848 -3.552 -0.635 126 2HG LYS 20 1HG LYS 20 2.086 -4.481 0.657 127 1HD LYS 20 2HD LYS 20 1.155 -5.809 -0.898 128 2HD LYS 20 1HD LYS 20 0.234 -4.424 -1.485 129 1HE LYS 20 2HE LYS 20 1.455 -4.409 -3.391 130 2HE LYS 20 1HE LYS 20 2.946 -4.222 -2.447 131 1HZ LYS 20 1HZ LYS 20 3.213 -6.289 -3.441 132 2HZ LYS 20 2HZ LYS 20 1.576 -6.709 -3.262 133 3HZ LYS 20 3HZ LYS 20 2.606 -6.692 -1.909 134 HA PRO 21 HA PRO 21 -2.724 -0.400 -2.589 135 1HB PRO 21 2HB PRO 21 -3.732 -2.244 -4.346 136 2HB PRO 21 1HB PRO 21 -2.642 -0.930 -4.797 137 1HG PRO 21 2HG PRO 21 -2.086 -3.792 -4.451 138 2HG PRO 21 1HG PRO 21 -1.283 -2.617 -5.480 139 1HD PRO 21 2HD PRO 21 -0.309 -3.612 -3.070 140 2HD PRO 21 1HD PRO 21 0.267 -2.158 -3.901 141 H THR 22 H THR 22 -4.581 -0.553 -1.511 142 HA THR 22 HA THR 22 -5.052 -2.699 0.366 143 HB THR 22 HB THR 22 -6.841 -1.271 1.058 144 HG1 THR 22 1HG THR 22 -6.704 0.158 -1.361 145 1HG2 THR 22 1HG2 THR 22 -4.292 -0.226 0.509 146 2HG2 THR 22 2HG2 THR 22 -5.489 0.452 1.612 147 3HG2 THR 22 3HG2 THR 22 -5.418 1.004 -0.061 148 H PHE 23 H PHE 23 -5.870 -2.239 -2.943 149 HA PHE 23 HA PHE 23 -7.920 -4.424 -2.755 150 1HB PHE 23 2HB PHE 23 -7.839 -1.779 -4.116 151 2HB PHE 23 1HB PHE 23 -8.575 -3.101 -5.023 152 HD1 PHE 23 1HD PHE 23 -9.128 -0.619 -2.540 153 HD2 PHE 23 2HD PHE 23 -10.285 -4.592 -3.695 154 HE1 PHE 23 1HE PHE 23 -11.190 -0.416 -1.176 155 HE2 PHE 23 2HE PHE 23 -12.346 -4.388 -2.331 156 HZ PHE 23 HZ PHE 23 -12.798 -2.300 -1.071 Start of MODEL 18 1 1H GLU 1 1HT GLU 1 -6.628 16.406 2.095 2 2H GLU 1 2HT GLU 1 -7.951 16.961 1.186 3 3H GLU 1 3HT GLU 1 -7.011 18.058 2.079 4 HA GLU 1 HA GLU 1 -6.553 18.052 -0.378 5 1HB GLU 1 2HB GLU 1 -5.011 18.358 1.906 6 2HB GLU 1 1HB GLU 1 -4.034 17.276 0.912 7 1HG GLU 1 2HG GLU 1 -3.351 19.110 -0.209 8 2HG GLU 1 1HG GLU 1 -4.975 19.181 -0.894 9 H ASN 2 H ASN 2 -4.280 16.799 -1.369 10 HA ASN 2 HA ASN 2 -4.676 13.869 -1.197 11 1HB ASN 2 2HB ASN 2 -5.059 13.799 -3.688 12 2HB ASN 2 1HB ASN 2 -6.365 14.578 -2.794 13 1HD2 ASN 2 1HD2 ASN 2 -6.759 16.816 -3.190 14 2HD2 ASN 2 2HD2 ASN 2 -5.871 17.731 -4.310 15 H PHE 3 H PHE 3 -2.396 14.412 -0.346 16 HA PHE 3 HA PHE 3 -0.414 15.169 -2.400 17 1HB PHE 3 2HB PHE 3 -0.257 15.982 -0.087 18 2HB PHE 3 1HB PHE 3 -0.218 14.322 0.511 19 HD1 PHE 3 1HD PHE 3 1.579 16.611 -1.855 20 HD2 PHE 3 2HD PHE 3 1.843 13.255 0.814 21 HE1 PHE 3 1HE PHE 3 4.038 16.555 -2.169 22 HE2 PHE 3 2HE PHE 3 4.303 13.199 0.499 23 HZ PHE 3 HZ PHE 3 5.401 14.849 -0.992 24 H ALA 4 H ALA 4 1.452 13.718 -2.834 25 HA ALA 4 HA ALA 4 0.827 10.812 -2.448 26 1HB ALA 4 1HB ALA 4 1.691 12.284 -4.958 27 2HB ALA 4 2HB ALA 4 0.132 11.507 -4.681 28 3HB ALA 4 3HB ALA 4 1.593 10.529 -4.824 29 H GLY 5 H GLY 5 2.499 10.284 -1.035 30 1HA GLY 5 2HA GLY 5 5.098 11.498 -1.075 31 2HA GLY 5 1HA GLY 5 4.695 9.988 -0.255 32 H GLY 6 H GLY 6 4.235 8.131 -1.969 33 1HA GLY 6 2HA GLY 6 5.565 8.191 -4.496 34 2HA GLY 6 1HA GLY 6 6.680 7.559 -3.284 35 H CYS 7 H CYS 7 3.163 7.130 -3.827 36 HA CYS 7 HA CYS 7 3.664 4.179 -3.982 37 1HB CYS 7 2HB CYS 7 1.637 5.735 -2.349 38 2HB CYS 7 1HB CYS 7 1.562 3.990 -2.575 39 H ALA 8 H ALA 8 1.590 3.057 -4.840 40 HA ALA 8 HA ALA 8 0.785 4.392 -7.311 41 1HB ALA 8 1HB ALA 8 -0.723 2.033 -6.795 42 2HB ALA 8 2HB ALA 8 0.904 1.759 -6.171 43 3HB ALA 8 3HB ALA 8 0.672 2.208 -7.859 44 H THR 9 H THR 9 -1.815 3.772 -7.704 45 HA THR 9 HA THR 9 -3.377 5.785 -6.701 46 HB THR 9 HB THR 9 -4.311 4.419 -8.360 47 HG1 THR 9 1HG THR 9 -6.183 3.539 -7.401 48 1HG2 THR 9 1HG2 THR 9 -3.306 2.377 -8.459 49 2HG2 THR 9 2HG2 THR 9 -4.695 1.853 -7.507 50 3HG2 THR 9 3HG2 THR 9 -3.175 2.249 -6.705 51 H GLY 10 H GLY 10 -4.675 2.839 -5.392 52 1HA GLY 10 2HA GLY 10 -4.730 4.091 -2.718 53 2HA GLY 10 1HA GLY 10 -5.640 2.662 -3.209 54 H PHE 11 H PHE 11 -2.160 3.519 -3.153 55 HA PHE 11 HA PHE 11 -1.497 0.828 -2.148 56 1HB PHE 11 2HB PHE 11 -0.385 3.056 -3.708 57 2HB PHE 11 1HB PHE 11 0.748 2.335 -2.610 58 HD1 PHE 11 1HD PHE 11 -1.957 1.094 -4.908 59 HD2 PHE 11 2HD PHE 11 2.102 0.683 -3.579 60 HE1 PHE 11 1HE PHE 11 -1.596 -0.729 -6.546 61 HE2 PHE 11 2HE PHE 11 2.457 -1.144 -5.204 62 HZ PHE 11 HZ PHE 11 0.610 -1.847 -6.697 63 H MET 12 H MET 12 -1.345 0.694 0.098 64 HA MET 12 HA MET 12 -0.766 3.168 1.652 65 1HB MET 12 2HB MET 12 -2.724 1.889 2.278 66 2HB MET 12 1HB MET 12 -1.787 0.396 2.340 67 1HG MET 12 2HG MET 12 -1.681 0.876 4.571 68 2HG MET 12 1HG MET 12 -0.356 1.924 4.067 69 1HE MET 12 1HE MET 12 -3.747 2.644 6.411 70 2HE MET 12 2HE MET 12 -3.421 1.228 5.415 71 3HE MET 12 3HE MET 12 -4.590 2.427 4.870 72 H ARG 13 H ARG 13 1.261 3.477 2.462 73 HA ARG 13 HA ARG 13 3.499 1.863 1.972 74 1HB ARG 13 2HB ARG 13 2.734 3.950 3.989 75 2HB ARG 13 1HB ARG 13 4.291 3.136 4.154 76 1HG ARG 13 2HG ARG 13 3.815 3.906 1.398 77 2HG ARG 13 1HG ARG 13 3.713 5.303 2.472 78 1HD ARG 13 2HD ARG 13 5.914 4.178 3.519 79 2HD ARG 13 1HD ARG 13 6.058 3.559 1.862 80 HE ARG 13 HE ARG 13 5.342 6.359 1.864 81 1HH1 ARG 13 1HH1 ARG 13 7.952 4.232 2.599 82 2HH1 ARG 13 2HH1 ARG 13 9.169 5.295 1.974 83 1HH2 ARG 13 1HH2 ARG 13 6.906 7.702 0.921 84 2HH2 ARG 13 2HH2 ARG 13 8.576 7.258 1.023 85 H THR 14 H THR 14 3.926 -0.185 2.678 86 HA THR 14 HA THR 14 2.517 -1.264 5.040 87 HB THR 14 HB THR 14 4.114 -3.254 4.106 88 HG1 THR 14 1HG THR 14 5.113 -2.110 2.529 89 1HG2 THR 14 1HG2 THR 14 1.912 -3.837 4.009 90 2HG2 THR 14 2HG2 THR 14 2.080 -3.399 2.309 91 3HG2 THR 14 3HG2 THR 14 1.411 -2.239 3.457 92 H ALA 15 H ALA 15 3.588 -1.988 6.918 93 HA ALA 15 HA ALA 15 5.678 -0.589 8.050 94 1HB ALA 15 1HB ALA 15 4.107 -2.474 8.923 95 2HB ALA 15 2HB ALA 15 5.708 -2.327 9.649 96 3HB ALA 15 3HB ALA 15 5.400 -3.567 8.433 97 H ASP 16 H ASP 16 5.935 -3.108 5.619 98 HA ASP 16 HA ASP 16 8.734 -3.711 5.989 99 1HB ASP 16 2HB ASP 16 6.538 -4.229 4.098 100 2HB ASP 16 1HB ASP 16 8.128 -4.189 3.336 101 H GLY 17 H GLY 17 7.168 -0.910 4.921 102 1HA GLY 17 2HA GLY 17 8.210 1.117 4.238 103 2HA GLY 17 1HA GLY 17 9.710 0.224 3.973 104 H ARG 18 H ARG 18 6.425 -0.292 2.672 105 HA ARG 18 HA ARG 18 7.420 0.373 -0.052 106 1HB ARG 18 2HB ARG 18 6.488 -2.325 0.943 107 2HB ARG 18 1HB ARG 18 6.495 -1.912 -0.772 108 1HG ARG 18 2HG ARG 18 8.919 -1.738 1.040 109 2HG ARG 18 1HG ARG 18 8.584 -3.083 -0.050 110 1HD ARG 18 2HD ARG 18 8.336 -0.616 -1.519 111 2HD ARG 18 1HD ARG 18 9.908 -0.658 -0.696 112 HE ARG 18 HE ARG 18 9.889 -3.148 -1.651 113 1HH1 ARG 18 1HH2 ARG 18 7.548 -1.746 -3.333 114 2HH1 ARG 18 2HH2 ARG 18 8.370 -1.621 -4.852 115 1HH2 ARG 18 1HH1 ARG 18 11.490 -2.347 -3.524 116 2HH2 ARG 18 2HH1 ARG 18 10.602 -1.960 -4.960 117 H CYS 19 H CYS 19 5.629 0.484 -1.622 118 HA CYS 19 HA CYS 19 3.120 1.437 -0.389 119 1HB CYS 19 2HB CYS 19 4.215 1.335 -3.215 120 2HB CYS 19 1HB CYS 19 2.759 2.202 -2.726 121 H LYS 20 H LYS 20 1.502 -0.065 -0.073 122 HA LYS 20 HA LYS 20 1.237 -2.283 -2.082 123 1HB LYS 20 2HB LYS 20 2.080 -2.948 0.170 124 2HB LYS 20 1HB LYS 20 0.617 -2.275 0.891 125 1HG LYS 20 2HG LYS 20 0.230 -4.212 -1.332 126 2HG LYS 20 1HG LYS 20 0.822 -4.870 0.194 127 1HD LYS 20 2HD LYS 20 -1.058 -3.828 1.390 128 2HD LYS 20 1HD LYS 20 -1.648 -3.139 -0.123 129 1HE LYS 20 2HE LYS 20 -2.039 -5.367 -1.045 130 2HE LYS 20 1HE LYS 20 -1.331 -6.117 0.401 131 1HZ LYS 20 1HZ LYS 20 -3.917 -5.629 0.208 132 2HZ LYS 20 2HZ LYS 20 -3.421 -4.122 0.817 133 3HZ LYS 20 3HZ LYS 20 -3.091 -5.544 1.687 134 HA PRO 21 HA PRO 21 -2.728 -0.403 -2.611 135 1HB PRO 21 2HB PRO 21 -3.753 -2.280 -4.326 136 2HB PRO 21 1HB PRO 21 -2.678 -0.967 -4.812 137 1HG PRO 21 2HG PRO 21 -2.097 -3.820 -4.425 138 2HG PRO 21 1HG PRO 21 -1.320 -2.658 -5.488 139 1HD PRO 21 2HD PRO 21 -0.293 -3.603 -3.083 140 2HD PRO 21 1HD PRO 21 0.247 -2.151 -3.938 141 H THR 22 H THR 22 -4.630 -0.568 -1.594 142 HA THR 22 HA THR 22 -5.055 -2.590 0.411 143 HB THR 22 HB THR 22 -6.947 -1.226 0.935 144 HG1 THR 22 1HG THR 22 -6.797 -0.033 -1.617 145 1HG2 THR 22 1HG2 THR 22 -4.550 -0.121 0.823 146 2HG2 THR 22 2HG2 THR 22 -5.968 0.885 1.122 147 3HG2 THR 22 3HG2 THR 22 -5.263 0.812 -0.493 148 H PHE 23 H PHE 23 -6.093 -2.223 -2.918 149 HA PHE 23 HA PHE 23 -7.936 -4.566 -2.600 150 1HB PHE 23 2HB PHE 23 -8.570 -2.167 -3.515 151 2HB PHE 23 1HB PHE 23 -7.830 -2.763 -5.001 152 HD1 PHE 23 1HD PHE 23 -10.742 -2.867 -2.868 153 HD2 PHE 23 2HD PHE 23 -8.660 -4.959 -5.988 154 HE1 PHE 23 1HE PHE 23 -12.802 -4.151 -3.381 155 HE2 PHE 23 2HE PHE 23 -10.718 -6.243 -6.501 156 HZ PHE 23 HZ PHE 23 -12.788 -5.840 -5.197 Start of MODEL 19 1 1H GLU 1 1HT GLU 1 17.458 10.504 7.660 2 2H GLU 1 2HT GLU 1 17.581 12.160 7.300 3 3H GLU 1 3HT GLU 1 17.117 11.058 6.094 4 HA GLU 1 HA GLU 1 15.240 10.587 7.967 5 1HB GLU 1 2HB GLU 1 16.291 12.432 9.283 6 2HB GLU 1 1HB GLU 1 15.944 13.542 7.956 7 1HG GLU 1 2HG GLU 1 13.561 12.064 8.654 8 2HG GLU 1 1HG GLU 1 14.228 12.849 10.086 9 H ASN 2 H ASN 2 13.430 10.426 6.688 10 HA ASN 2 HA ASN 2 12.870 12.451 4.612 11 1HB ASN 2 2HB ASN 2 14.292 10.012 4.112 12 2HB ASN 2 1HB ASN 2 12.714 9.899 3.333 13 1HD2 ASN 2 1HD2 ASN 2 14.743 10.052 1.545 14 2HD2 ASN 2 2HD2 ASN 2 14.884 11.605 0.877 15 H PHE 3 H PHE 3 10.733 12.827 5.087 16 HA PHE 3 HA PHE 3 8.945 10.443 5.431 17 1HB PHE 3 2HB PHE 3 9.678 12.297 7.353 18 2HB PHE 3 1HB PHE 3 8.138 12.932 6.773 19 HD1 PHE 3 1HD PHE 3 6.389 10.851 6.241 20 HD2 PHE 3 2HD PHE 3 9.495 10.908 9.208 21 HE1 PHE 3 1HE PHE 3 5.183 9.114 7.538 22 HE2 PHE 3 2HE PHE 3 8.289 9.172 10.505 23 HZ PHE 3 HZ PHE 3 6.132 8.275 9.670 24 H ALA 4 H ALA 4 7.350 10.433 3.897 25 HA ALA 4 HA ALA 4 5.900 12.820 3.118 26 1HB ALA 4 1HB ALA 4 8.215 11.801 1.512 27 2HB ALA 4 2HB ALA 4 7.705 13.464 1.801 28 3HB ALA 4 3HB ALA 4 6.826 12.460 0.649 29 H GLY 5 H GLY 5 6.666 10.434 0.678 30 1HA GLY 5 2HA GLY 5 4.758 8.428 1.317 31 2HA GLY 5 1HA GLY 5 3.951 9.644 0.327 32 H GLY 6 H GLY 6 3.861 8.897 -1.734 33 1HA GLY 6 2HA GLY 6 5.010 8.572 -3.857 34 2HA GLY 6 1HA GLY 6 6.400 7.947 -2.969 35 H CYS 7 H CYS 7 3.020 7.185 -3.792 36 HA CYS 7 HA CYS 7 3.786 4.308 -3.940 37 1HB CYS 7 2HB CYS 7 1.623 5.575 -2.240 38 2HB CYS 7 1HB CYS 7 1.636 3.855 -2.625 39 H ALA 8 H ALA 8 1.584 3.107 -4.712 40 HA ALA 8 HA ALA 8 0.862 4.393 -7.245 41 1HB ALA 8 1HB ALA 8 0.742 2.206 -7.767 42 2HB ALA 8 2HB ALA 8 -0.658 2.044 -6.710 43 3HB ALA 8 3HB ALA 8 0.966 1.781 -6.072 44 H THR 9 H THR 9 -1.720 3.814 -7.704 45 HA THR 9 HA THR 9 -3.297 5.830 -6.733 46 HB THR 9 HB THR 9 -4.204 4.484 -8.419 47 HG1 THR 9 1HG THR 9 -6.133 3.933 -7.622 48 1HG2 THR 9 1HG2 THR 9 -3.324 2.411 -8.583 49 2HG2 THR 9 2HG2 THR 9 -4.583 1.898 -7.460 50 3HG2 THR 9 3HG2 THR 9 -2.986 2.340 -6.854 51 H GLY 10 H GLY 10 -4.614 2.865 -5.467 52 1HA GLY 10 2HA GLY 10 -4.726 4.118 -2.789 53 2HA GLY 10 1HA GLY 10 -5.651 2.708 -3.307 54 H PHE 11 H PHE 11 -2.155 3.498 -3.161 55 HA PHE 11 HA PHE 11 -1.576 0.790 -2.152 56 1HB PHE 11 2HB PHE 11 -0.386 3.005 -3.678 57 2HB PHE 11 1HB PHE 11 0.713 2.233 -2.579 58 HD1 PHE 11 1HD PHE 11 2.049 0.604 -3.621 59 HD2 PHE 11 2HD PHE 11 -2.036 1.058 -4.865 60 HE1 PHE 11 1HE PHE 11 2.362 -1.191 -5.290 61 HE2 PHE 11 2HE PHE 11 -1.718 -0.742 -6.534 62 HZ PHE 11 HZ PHE 11 0.480 -1.864 -6.752 63 H MET 12 H MET 12 -1.432 0.633 0.093 64 HA MET 12 HA MET 12 -0.853 3.085 1.683 65 1HB MET 12 2HB MET 12 -2.730 1.153 1.924 66 2HB MET 12 1HB MET 12 -1.460 0.451 2.929 67 1HG MET 12 2HG MET 12 -1.370 2.429 4.314 68 2HG MET 12 1HG MET 12 -2.466 3.292 3.234 69 1HE MET 12 1HE MET 12 -1.834 1.973 6.117 70 2HE MET 12 2HE MET 12 -2.715 0.480 6.428 71 3HE MET 12 3HE MET 12 -3.410 2.022 6.919 72 H ARG 13 H ARG 13 1.230 3.391 2.343 73 HA ARG 13 HA ARG 13 3.443 1.780 1.894 74 1HB ARG 13 2HB ARG 13 2.694 3.763 4.037 75 2HB ARG 13 1HB ARG 13 4.284 2.997 4.052 76 1HG ARG 13 2HG ARG 13 3.204 4.309 1.560 77 2HG ARG 13 1HG ARG 13 4.060 5.240 2.789 78 1HD ARG 13 2HD ARG 13 5.584 2.870 2.290 79 2HD ARG 13 1HD ARG 13 5.196 3.616 0.727 80 HE ARG 13 HE ARG 13 5.931 5.815 2.010 81 1HH1 ARG 13 1HH1 ARG 13 7.031 4.245 4.322 82 2HH1 ARG 13 2HH1 ARG 13 8.698 4.077 3.882 83 1HH2 ARG 13 1HH2 ARG 13 8.182 4.917 0.559 84 2HH2 ARG 13 2HH2 ARG 13 9.350 4.458 1.753 85 H THR 14 H THR 14 4.069 -0.198 2.657 86 HA THR 14 HA THR 14 2.570 -1.424 4.902 87 HB THR 14 HB THR 14 4.367 -3.279 4.007 88 HG1 THR 14 1HG THR 14 4.026 -2.704 1.580 89 1HG2 THR 14 1HG2 THR 14 2.116 -2.999 2.161 90 2HG2 THR 14 2HG2 THR 14 1.636 -2.822 3.848 91 3HG2 THR 14 3HG2 THR 14 2.467 -4.284 3.317 92 H ALA 15 H ALA 15 3.593 -2.093 6.836 93 HA ALA 15 HA ALA 15 5.540 -0.584 8.073 94 1HB ALA 15 1HB ALA 15 6.017 -3.054 9.126 95 2HB ALA 15 2HB ALA 15 4.493 -3.350 8.288 96 3HB ALA 15 3HB ALA 15 4.594 -2.089 9.517 97 H ASP 16 H ASP 16 6.068 -3.099 5.673 98 HA ASP 16 HA ASP 16 8.891 -3.485 6.156 99 1HB ASP 16 2HB ASP 16 7.157 -3.858 3.691 100 2HB ASP 16 1HB ASP 16 8.767 -4.544 3.908 101 H GLY 17 H GLY 17 7.137 -0.864 4.892 102 1HA GLY 17 2HA GLY 17 8.086 1.229 4.237 103 2HA GLY 17 1HA GLY 17 9.636 0.422 3.992 104 H ARG 18 H ARG 18 6.433 -0.429 2.671 105 HA ARG 18 HA ARG 18 7.429 0.283 -0.055 106 1HB ARG 18 2HB ARG 18 6.520 -2.410 0.972 107 2HB ARG 18 1HB ARG 18 6.535 -2.024 -0.749 108 1HG ARG 18 2HG ARG 18 8.918 -1.573 -0.687 109 2HG ARG 18 1HG ARG 18 8.948 -1.765 1.067 110 1HD ARG 18 2HD ARG 18 9.655 -3.889 0.402 111 2HD ARG 18 1HD ARG 18 7.901 -4.153 0.457 112 HE ARG 18 HE ARG 18 8.671 -3.071 -2.101 113 1HH1 ARG 18 1HH1 ARG 18 6.683 -5.244 -1.853 114 2HH1 ARG 18 2HH1 ARG 18 7.539 -6.623 -2.458 115 1HH2 ARG 18 1HH2 ARG 18 10.662 -5.147 -2.158 116 2HH2 ARG 18 2HH2 ARG 18 9.792 -6.568 -2.630 117 H CYS 19 H CYS 19 5.658 0.344 -1.655 118 HA CYS 19 HA CYS 19 3.128 1.292 -0.457 119 1HB CYS 19 2HB CYS 19 4.259 1.209 -3.269 120 2HB CYS 19 1HB CYS 19 2.797 2.074 -2.789 121 H LYS 20 H LYS 20 1.393 -0.075 -0.312 122 HA LYS 20 HA LYS 20 1.155 -2.286 -2.322 123 1HB LYS 20 2HB LYS 20 1.844 -2.566 0.337 124 2HB LYS 20 1HB LYS 20 0.098 -2.810 0.375 125 1HG LYS 20 2HG LYS 20 0.206 -4.614 -1.167 126 2HG LYS 20 1HG LYS 20 1.857 -4.213 -1.640 127 1HD LYS 20 2HD LYS 20 2.758 -5.314 0.130 128 2HD LYS 20 1HD LYS 20 1.521 -4.726 1.242 129 1HE LYS 20 2HE LYS 20 1.031 -7.025 1.150 130 2HE LYS 20 1HE LYS 20 -0.044 -6.385 -0.109 131 1HZ LYS 20 1HZ LYS 20 1.416 -8.280 -0.827 132 2HZ LYS 20 2HZ LYS 20 2.745 -7.238 -0.644 133 3HZ LYS 20 3HZ LYS 20 1.533 -6.881 -1.779 134 HA PRO 21 HA PRO 21 -2.811 -0.414 -2.699 135 1HB PRO 21 2HB PRO 21 -3.908 -2.280 -4.384 136 2HB PRO 21 1HB PRO 21 -2.829 -0.980 -4.900 137 1HG PRO 21 2HG PRO 21 -2.284 -3.840 -4.552 138 2HG PRO 21 1HG PRO 21 -1.498 -2.679 -5.604 139 1HD PRO 21 2HD PRO 21 -0.492 -3.683 -3.199 140 2HD PRO 21 1HD PRO 21 0.118 -2.271 -4.075 141 H THR 22 H THR 22 -4.341 -0.476 -1.228 142 HA THR 22 HA THR 22 -4.817 -2.678 0.548 143 HB THR 22 HB THR 22 -6.405 -1.157 1.502 144 HG1 THR 22 1HG THR 22 -6.385 0.412 -0.829 145 1HG2 THR 22 1HG2 THR 22 -4.794 0.967 0.239 146 2HG2 THR 22 2HG2 THR 22 -3.845 -0.358 0.912 147 3HG2 THR 22 3HG2 THR 22 -4.957 0.544 1.943 148 H PHE 23 H PHE 23 -6.233 -1.749 -2.520 149 HA PHE 23 HA PHE 23 -7.905 -4.204 -2.462 150 1HB PHE 23 2HB PHE 23 -8.859 -1.346 -2.578 151 2HB PHE 23 1HB PHE 23 -9.824 -2.640 -3.288 152 HD1 PHE 23 1HD PHE 23 -9.358 -4.886 -1.466 153 HD2 PHE 23 2HD PHE 23 -9.955 -0.722 -0.593 154 HE1 PHE 23 1HE PHE 23 -10.216 -5.480 0.783 155 HE2 PHE 23 2HE PHE 23 -10.813 -1.318 1.657 156 HZ PHE 23 HZ PHE 23 -10.943 -3.696 2.344 Start of MODEL 20 1 1H GLU 1 1HT GLU 1 16.246 15.726 0.104 2 2H GLU 1 2HT GLU 1 17.210 16.494 1.274 3 3H GLU 1 3HT GLU 1 16.146 15.251 1.729 4 HA GLU 1 HA GLU 1 18.749 15.064 0.368 5 1HB GLU 1 2HB GLU 1 17.292 14.140 2.775 6 2HB GLU 1 1HB GLU 1 18.351 12.937 2.040 7 1HG GLU 1 2HG GLU 1 19.311 15.749 2.555 8 2HG GLU 1 1HG GLU 1 19.384 14.515 3.813 9 H ASN 2 H ASN 2 17.890 14.570 -1.798 10 HA ASN 2 HA ASN 2 17.172 13.073 -3.481 11 1HB ASN 2 2HB ASN 2 18.324 11.520 -1.229 12 2HB ASN 2 1HB ASN 2 17.373 10.589 -2.388 13 1HD2 ASN 2 1HD2 ASN 2 20.474 11.081 -1.854 14 2HD2 ASN 2 2HD2 ASN 2 21.074 11.300 -3.425 15 H PHE 3 H PHE 3 14.949 13.648 -3.581 16 HA PHE 3 HA PHE 3 12.993 12.640 -1.670 17 1HB PHE 3 2HB PHE 3 13.209 14.571 -3.727 18 2HB PHE 3 1HB PHE 3 11.919 13.474 -4.223 19 HD1 PHE 3 1HD PHE 3 12.062 16.494 -2.964 20 HD2 PHE 3 2HD PHE 3 10.861 12.605 -1.589 21 HE1 PHE 3 1HE PHE 3 10.529 17.546 -1.321 22 HE2 PHE 3 2HE PHE 3 9.330 13.658 0.053 23 HZ PHE 3 HZ PHE 3 9.164 16.129 0.186 24 H ALA 4 H ALA 4 12.093 10.619 -1.722 25 HA ALA 4 HA ALA 4 11.492 9.279 -4.261 26 1HB ALA 4 1HB ALA 4 13.869 8.665 -2.569 27 2HB ALA 4 2HB ALA 4 13.658 8.490 -4.311 28 3HB ALA 4 3HB ALA 4 12.982 7.285 -3.216 29 H GLY 5 H GLY 5 10.731 6.891 -3.636 30 1HA GLY 5 2HA GLY 5 9.536 5.463 -2.138 31 2HA GLY 5 1HA GLY 5 9.604 6.733 -0.914 32 H GLY 6 H GLY 6 8.096 6.017 -4.075 33 1HA GLY 6 2HA GLY 6 5.771 7.686 -3.204 34 2HA GLY 6 1HA GLY 6 6.206 7.408 -4.891 35 H CYS 7 H CYS 7 3.620 6.823 -3.822 36 HA CYS 7 HA CYS 7 3.623 3.826 -3.981 37 1HB CYS 7 2HB CYS 7 1.821 5.750 -2.478 38 2HB CYS 7 1HB CYS 7 1.581 4.006 -2.544 39 H ALA 8 H ALA 8 1.391 3.023 -4.771 40 HA ALA 8 HA ALA 8 0.731 4.464 -7.264 41 1HB ALA 8 1HB ALA 8 0.564 2.312 -7.917 42 2HB ALA 8 2HB ALA 8 -0.837 2.122 -6.862 43 3HB ALA 8 3HB ALA 8 0.781 1.776 -6.250 44 H THR 9 H THR 9 -1.887 3.862 -7.665 45 HA THR 9 HA THR 9 -3.428 5.869 -6.616 46 HB THR 9 HB THR 9 -4.392 4.545 -8.289 47 HG1 THR 9 1HG THR 9 -5.864 4.996 -6.528 48 1HG2 THR 9 1HG2 THR 9 -3.169 2.556 -8.299 49 2HG2 THR 9 2HG2 THR 9 -4.754 1.996 -7.767 50 3HG2 THR 9 3HG2 THR 9 -3.467 2.248 -6.588 51 H GLY 10 H GLY 10 -4.719 2.898 -5.352 52 1HA GLY 10 2HA GLY 10 -4.760 4.104 -2.657 53 2HA GLY 10 1HA GLY 10 -5.666 2.678 -3.166 54 H PHE 11 H PHE 11 -2.185 3.546 -3.110 55 HA PHE 11 HA PHE 11 -1.519 0.839 -2.152 56 1HB PHE 11 2HB PHE 11 -0.412 3.099 -3.676 57 2HB PHE 11 1HB PHE 11 0.726 2.359 -2.596 58 HD1 PHE 11 1HD PHE 11 -1.967 1.188 -4.952 59 HD2 PHE 11 2HD PHE 11 2.067 0.698 -3.569 60 HE1 PHE 11 1HE PHE 11 -1.599 -0.603 -6.625 61 HE2 PHE 11 2HE PHE 11 2.425 -1.097 -5.229 62 HZ PHE 11 HZ PHE 11 0.594 -1.742 -6.766 63 H MET 12 H MET 12 -1.351 0.667 0.100 64 HA MET 12 HA MET 12 -0.803 3.122 1.695 65 1HB MET 12 2HB MET 12 -2.745 1.745 2.264 66 2HB MET 12 1HB MET 12 -1.720 0.316 2.398 67 1HG MET 12 2HG MET 12 -0.940 0.910 4.455 68 2HG MET 12 1HG MET 12 -0.859 2.621 4.036 69 1HE MET 12 1HE MET 12 -4.012 4.201 4.979 70 2HE MET 12 2HE MET 12 -3.572 3.774 3.328 71 3HE MET 12 3HE MET 12 -2.321 4.275 4.464 72 H ARG 13 H ARG 13 1.170 3.424 2.646 73 HA ARG 13 HA ARG 13 3.474 1.930 2.067 74 1HB ARG 13 2HB ARG 13 2.941 4.249 3.276 75 2HB ARG 13 1HB ARG 13 3.195 3.273 4.723 76 1HG ARG 13 2HG ARG 13 5.312 4.280 4.040 77 2HG ARG 13 1HG ARG 13 5.386 2.534 3.797 78 1HD ARG 13 2HD ARG 13 6.019 3.020 1.667 79 2HD ARG 13 1HD ARG 13 4.325 3.481 1.401 80 HE ARG 13 HE ARG 13 4.989 5.747 1.482 81 1HH1 ARG 13 1HH2 ARG 13 7.786 4.124 1.216 82 2HH1 ARG 13 2HH2 ARG 13 8.760 5.181 2.182 83 1HH2 ARG 13 1HH1 ARG 13 6.055 6.937 3.458 84 2HH2 ARG 13 2HH1 ARG 13 7.779 6.774 3.451 85 H THR 14 H THR 14 4.092 -0.094 2.701 86 HA THR 14 HA THR 14 2.633 -1.455 4.884 87 HB THR 14 HB THR 14 4.524 -3.193 3.908 88 HG1 THR 14 1HG THR 14 4.491 -2.736 1.623 89 1HG2 THR 14 1HG2 THR 14 2.732 -4.203 2.777 90 2HG2 THR 14 2HG2 THR 14 1.999 -2.654 2.362 91 3HG2 THR 14 3HG2 THR 14 1.924 -3.248 4.021 92 H ALA 15 H ALA 15 3.652 -2.187 6.792 93 HA ALA 15 HA ALA 15 5.554 -0.677 8.106 94 1HB ALA 15 1HB ALA 15 4.705 -2.225 9.539 95 2HB ALA 15 2HB ALA 15 6.042 -3.244 9.009 96 3HB ALA 15 3HB ALA 15 4.459 -3.401 8.249 97 H ASP 16 H ASP 16 6.144 -3.130 5.655 98 HA ASP 16 HA ASP 16 8.985 -3.429 6.159 99 1HB ASP 16 2HB ASP 16 6.991 -4.130 4.034 100 2HB ASP 16 1HB ASP 16 8.707 -4.258 3.646 101 H GLY 17 H GLY 17 7.234 -0.808 5.037 102 1HA GLY 17 2HA GLY 17 8.103 1.259 4.251 103 2HA GLY 17 1HA GLY 17 9.662 0.472 3.994 104 H ARG 18 H ARG 18 6.396 -0.280 2.735 105 HA ARG 18 HA ARG 18 7.392 0.292 -0.019 106 1HB ARG 18 2HB ARG 18 6.526 -2.334 1.160 107 2HB ARG 18 1HB ARG 18 6.271 -2.024 -0.557 108 1HG ARG 18 2HG ARG 18 8.587 -1.764 -0.973 109 2HG ARG 18 1HG ARG 18 8.958 -1.569 0.741 110 1HD ARG 18 2HD ARG 18 8.954 -3.831 1.131 111 2HD ARG 18 1HD ARG 18 7.639 -4.127 -0.024 112 HE ARG 18 HE ARG 18 9.258 -4.047 -1.833 113 1HH1 ARG 18 1HH2 ARG 18 10.465 -5.027 1.105 114 2HH1 ARG 18 2HH2 ARG 18 12.132 -4.745 0.731 115 1HH2 ARG 18 1HH1 ARG 18 11.461 -3.083 -2.236 116 2HH2 ARG 18 2HH1 ARG 18 12.697 -3.644 -1.159 117 H CYS 19 H CYS 19 5.592 0.319 -1.603 118 HA CYS 19 HA CYS 19 3.092 1.367 -0.397 119 1HB CYS 19 2HB CYS 19 4.232 1.279 -3.206 120 2HB CYS 19 1HB CYS 19 2.794 2.177 -2.721 121 H LYS 20 H LYS 20 1.400 -0.060 -0.185 122 HA LYS 20 HA LYS 20 1.160 -2.271 -2.203 123 1HB LYS 20 2HB LYS 20 1.951 -2.818 0.184 124 2HB LYS 20 1HB LYS 20 0.321 -2.387 0.703 125 1HG LYS 20 2HG LYS 20 -0.501 -4.048 -1.085 126 2HG LYS 20 1HG LYS 20 1.164 -4.631 -1.135 127 1HD LYS 20 2HD LYS 20 1.104 -5.390 1.084 128 2HD LYS 20 1HD LYS 20 -0.266 -4.359 1.499 129 1HE LYS 20 2HE LYS 20 -1.409 -6.358 1.261 130 2HE LYS 20 1HE LYS 20 -1.413 -5.864 -0.444 131 1HZ LYS 20 1HZ LYS 20 -0.436 -7.935 -0.559 132 2HZ LYS 20 2HZ LYS 20 0.365 -7.768 0.930 133 3HZ LYS 20 3HZ LYS 20 0.928 -6.934 -0.440 134 HA PRO 21 HA PRO 21 -2.784 -0.352 -2.733 135 1HB PRO 21 2HB PRO 21 -3.807 -2.191 -4.493 136 2HB PRO 21 1HB PRO 21 -2.714 -0.878 -4.944 137 1HG PRO 21 2HG PRO 21 -2.168 -3.742 -4.615 138 2HG PRO 21 1HG PRO 21 -1.355 -2.563 -5.630 139 1HD PRO 21 2HD PRO 21 -0.407 -3.589 -3.216 140 2HD PRO 21 1HD PRO 21 0.198 -2.144 -4.043 141 H THR 22 H THR 22 -4.609 -0.498 -1.591 142 HA THR 22 HA THR 22 -5.063 -2.595 0.307 143 HB THR 22 HB THR 22 -6.946 -1.238 0.900 144 HG1 THR 22 1HG THR 22 -6.780 0.109 -1.568 145 1HG2 THR 22 1HG2 THR 22 -4.421 -0.114 0.410 146 2HG2 THR 22 2HG2 THR 22 -5.685 0.553 1.444 147 3HG2 THR 22 3HG2 THR 22 -5.570 1.054 -0.243 148 H PHE 23 H PHE 23 -6.413 -1.925 -2.899 149 HA PHE 23 HA PHE 23 -7.910 -4.521 -2.724 150 1HB PHE 23 2HB PHE 23 -9.293 -2.441 -2.757 151 2HB PHE 23 1HB PHE 23 -8.558 -2.010 -4.302 152 HD1 PHE 23 1HD PHE 23 -9.780 -5.277 -2.922 153 HD2 PHE 23 2HD PHE 23 -10.139 -2.300 -5.998 154 HE1 PHE 23 1HE PHE 23 -11.426 -6.702 -4.108 155 HE2 PHE 23 2HE PHE 23 -11.785 -3.725 -7.185 156 HZ PHE 23 HZ PHE 23 -12.428 -5.926 -6.241 Start of MODEL 21 1 1H GLU 1 1HT GLU 1 13.759 14.413 7.860 2 2H GLU 1 2HT GLU 1 14.132 15.984 7.331 3 3H GLU 1 3HT GLU 1 12.939 15.076 6.532 4 HA GLU 1 HA GLU 1 12.564 15.596 9.396 5 1HB GLU 1 2HB GLU 1 12.839 17.575 7.211 6 2HB GLU 1 1HB GLU 1 11.399 17.768 8.210 7 1HG GLU 1 2HG GLU 1 13.355 19.043 9.094 8 2HG GLU 1 1HG GLU 1 12.758 17.835 10.233 9 H ASN 2 H ASN 2 11.118 15.996 6.135 10 HA ASN 2 HA ASN 2 8.475 15.176 7.111 11 1HB ASN 2 2HB ASN 2 9.215 16.879 5.255 12 2HB ASN 2 1HB ASN 2 9.311 15.447 4.231 13 1HD2 ASN 2 1HD2 ASN 2 7.257 17.865 4.667 14 2HD2 ASN 2 2HD2 ASN 2 5.761 17.063 4.594 15 H PHE 3 H PHE 3 7.308 13.404 5.794 16 HA PHE 3 HA PHE 3 9.126 11.037 5.563 17 1HB PHE 3 2HB PHE 3 6.445 11.608 6.620 18 2HB PHE 3 1HB PHE 3 6.497 10.157 5.619 19 HD1 PHE 3 1HD PHE 3 6.823 8.199 6.827 20 HD2 PHE 3 2HD PHE 3 8.790 11.796 8.108 21 HE1 PHE 3 1HE PHE 3 7.895 6.951 8.682 22 HE2 PHE 3 2HE PHE 3 9.862 10.548 9.965 23 HZ PHE 3 HZ PHE 3 9.415 8.126 10.251 24 H ALA 4 H ALA 4 9.504 12.229 3.308 25 HA ALA 4 HA ALA 4 7.483 12.160 1.281 26 1HB ALA 4 1HB ALA 4 9.209 12.982 0.030 27 2HB ALA 4 2HB ALA 4 10.290 11.670 0.497 28 3HB ALA 4 3HB ALA 4 10.061 13.048 1.573 29 H GLY 5 H GLY 5 7.648 10.647 -0.673 30 1HA GLY 5 2HA GLY 5 8.883 8.103 -0.585 31 2HA GLY 5 1HA GLY 5 7.285 7.928 0.140 32 H GLY 6 H GLY 6 6.200 6.833 -1.478 33 1HA GLY 6 2HA GLY 6 5.076 8.202 -3.653 34 2HA GLY 6 1HA GLY 6 6.516 7.403 -4.286 35 H CYS 7 H CYS 7 3.239 6.985 -3.589 36 HA CYS 7 HA CYS 7 3.533 4.007 -3.831 37 1HB CYS 7 2HB CYS 7 1.612 5.699 -2.206 38 2HB CYS 7 1HB CYS 7 1.445 3.958 -2.407 39 H ALA 8 H ALA 8 1.642 2.973 -4.896 40 HA ALA 8 HA ALA 8 0.809 4.400 -7.269 41 1HB ALA 8 1HB ALA 8 0.845 1.749 -6.197 42 2HB ALA 8 2HB ALA 8 0.571 2.243 -7.868 43 3HB ALA 8 3HB ALA 8 -0.792 2.090 -6.759 44 H THR 9 H THR 9 -1.809 3.896 -7.682 45 HA THR 9 HA THR 9 -3.284 5.947 -6.603 46 HB THR 9 HB THR 9 -4.316 4.733 -8.307 47 HG1 THR 9 1HG THR 9 -6.029 3.420 -7.055 48 1HG2 THR 9 1HG2 THR 9 -4.710 2.101 -7.547 49 2HG2 THR 9 2HG2 THR 9 -3.098 2.455 -6.926 50 3HG2 THR 9 3HG2 THR 9 -3.450 2.673 -8.641 51 H GLY 10 H GLY 10 -4.605 2.932 -5.439 52 1HA GLY 10 2HA GLY 10 -4.710 4.082 -2.718 53 2HA GLY 10 1HA GLY 10 -5.605 2.670 -3.277 54 H PHE 11 H PHE 11 -2.112 3.503 -3.150 55 HA PHE 11 HA PHE 11 -1.506 0.785 -2.173 56 1HB PHE 11 2HB PHE 11 -0.332 3.013 -3.692 57 2HB PHE 11 1HB PHE 11 0.771 2.261 -2.586 58 HD1 PHE 11 1HD PHE 11 2.125 0.622 -3.578 59 HD2 PHE 11 2HD PHE 11 -1.926 1.067 -4.920 60 HE1 PHE 11 1HE PHE 11 2.481 -1.182 -5.227 61 HE2 PHE 11 2HE PHE 11 -1.568 -0.743 -6.571 62 HZ PHE 11 HZ PHE 11 0.635 -1.866 -6.730 63 H MET 12 H MET 12 -1.357 0.621 0.080 64 HA MET 12 HA MET 12 -0.836 3.086 1.668 65 1HB MET 12 2HB MET 12 -2.790 1.607 2.121 66 2HB MET 12 1HB MET 12 -1.679 0.282 2.470 67 1HG MET 12 2HG MET 12 -1.333 1.041 4.563 68 2HG MET 12 1HG MET 12 -0.927 2.649 3.961 69 1HE MET 12 1HE MET 12 -3.851 1.357 6.554 70 2HE MET 12 2HE MET 12 -3.071 2.904 6.872 71 3HE MET 12 3HE MET 12 -2.097 1.518 6.389 72 H ARG 13 H ARG 13 1.225 3.450 2.341 73 HA ARG 13 HA ARG 13 3.491 1.899 1.955 74 1HB ARG 13 2HB ARG 13 2.966 4.291 3.014 75 2HB ARG 13 1HB ARG 13 3.187 3.408 4.525 76 1HG ARG 13 2HG ARG 13 5.349 4.223 3.971 77 2HG ARG 13 1HG ARG 13 5.369 2.523 3.496 78 1HD ARG 13 2HD ARG 13 5.939 3.179 1.404 79 2HD ARG 13 1HD ARG 13 4.354 3.968 1.268 80 HE ARG 13 HE ARG 13 5.443 6.027 1.628 81 1HH1 ARG 13 1HH1 ARG 13 7.342 3.370 2.748 82 2HH1 ARG 13 2HH1 ARG 13 8.654 4.365 3.283 83 1HH2 ARG 13 1HH2 ARG 13 7.125 7.339 2.370 84 2HH2 ARG 13 2HH2 ARG 13 8.532 6.610 3.070 85 H THR 14 H THR 14 4.026 -0.120 2.676 86 HA THR 14 HA THR 14 2.589 -1.293 4.982 87 HB THR 14 HB THR 14 4.462 -3.107 3.963 88 HG1 THR 14 1HG THR 14 3.995 -2.824 1.666 89 1HG2 THR 14 1HG2 THR 14 2.512 -4.151 2.936 90 2HG2 THR 14 2HG2 THR 14 1.619 -2.634 3.029 91 3HG2 THR 14 3HG2 THR 14 2.061 -3.488 4.507 92 H ALA 15 H ALA 15 3.663 -2.014 6.871 93 HA ALA 15 HA ALA 15 5.670 -0.528 8.058 94 1HB ALA 15 1HB ALA 15 6.003 -2.559 9.478 95 2HB ALA 15 2HB ALA 15 5.106 -3.502 8.287 96 3HB ALA 15 3HB ALA 15 4.298 -2.216 9.185 97 H ASP 16 H ASP 16 6.070 -3.078 5.671 98 HA ASP 16 HA ASP 16 8.894 -3.528 6.077 99 1HB ASP 16 2HB ASP 16 7.024 -4.866 4.821 100 2HB ASP 16 1HB ASP 16 7.437 -3.825 3.458 101 H GLY 17 H GLY 17 7.222 -0.828 4.937 102 1HA GLY 17 2HA GLY 17 8.197 1.214 4.193 103 2HA GLY 17 1HA GLY 17 9.716 0.358 3.919 104 H ARG 18 H ARG 18 6.467 -0.421 2.685 105 HA ARG 18 HA ARG 18 7.400 0.246 -0.073 106 1HB ARG 18 2HB ARG 18 6.541 -2.413 1.055 107 2HB ARG 18 1HB ARG 18 6.332 -2.063 -0.662 108 1HG ARG 18 2HG ARG 18 8.985 -1.568 0.667 109 2HG ARG 18 1HG ARG 18 8.552 -3.191 0.129 110 1HD ARG 18 2HD ARG 18 7.876 -1.828 -2.098 111 2HD ARG 18 1HD ARG 18 9.164 -0.766 -1.493 112 HE ARG 18 HE ARG 18 10.723 -2.568 -1.732 113 1HH1 ARG 18 1HH1 ARG 18 7.464 -3.649 -1.969 114 2HH1 ARG 18 2HH1 ARG 18 7.868 -5.114 -2.800 115 1HH2 ARG 18 1HH2 ARG 18 11.258 -4.404 -2.959 116 2HH2 ARG 18 2HH2 ARG 18 10.015 -5.542 -3.359 117 H CYS 19 H CYS 19 5.560 0.299 -1.617 118 HA CYS 19 HA CYS 19 3.084 1.292 -0.320 119 1HB CYS 19 2HB CYS 19 4.180 1.297 -3.146 120 2HB CYS 19 1HB CYS 19 2.710 2.128 -2.638 121 H LYS 20 H LYS 20 1.431 -0.178 -0.072 122 HA LYS 20 HA LYS 20 1.164 -2.353 -2.129 123 1HB LYS 20 2HB LYS 20 1.779 -2.616 0.523 124 2HB LYS 20 1HB LYS 20 0.020 -2.739 0.576 125 1HG LYS 20 2HG LYS 20 0.037 -4.784 -0.383 126 2HG LYS 20 1HG LYS 20 1.173 -4.270 -1.631 127 1HD LYS 20 2HD LYS 20 2.888 -4.320 0.404 128 2HD LYS 20 1HD LYS 20 1.721 -5.474 1.051 129 1HE LYS 20 2HE LYS 20 1.863 -6.674 -1.216 130 2HE LYS 20 1HE LYS 20 3.295 -5.673 -1.529 131 1HZ LYS 20 1HZ LYS 20 4.431 -6.574 0.239 132 2HZ LYS 20 2HZ LYS 20 3.557 -7.930 -0.291 133 3HZ LYS 20 3HZ LYS 20 3.024 -7.047 1.059 134 HA PRO 21 HA PRO 21 -2.759 -0.410 -2.718 135 1HB PRO 21 2HB PRO 21 -3.784 -2.270 -4.453 136 2HB PRO 21 1HB PRO 21 -2.686 -0.970 -4.919 137 1HG PRO 21 2HG PRO 21 -2.149 -3.831 -4.533 138 2HG PRO 21 1HG PRO 21 -1.336 -2.677 -5.577 139 1HD PRO 21 2HD PRO 21 -0.368 -3.647 -3.157 140 2HD PRO 21 1HD PRO 21 0.212 -2.199 -3.997 141 H THR 22 H THR 22 -4.570 -0.505 -1.566 142 HA THR 22 HA THR 22 -5.086 -2.601 0.331 143 HB THR 22 HB THR 22 -6.902 -1.170 0.948 144 HG1 THR 22 1HG THR 22 -6.686 0.031 -1.608 145 1HG2 THR 22 1HG2 THR 22 -4.432 -0.207 0.838 146 2HG2 THR 22 2HG2 THR 22 -5.786 0.841 1.267 147 3HG2 THR 22 3HG2 THR 22 -5.141 0.862 -0.374 148 H PHE 23 H PHE 23 -5.352 -4.567 -0.894 149 HA PHE 23 HA PHE 23 -7.896 -4.692 -2.483 150 1HB PHE 23 2HB PHE 23 -5.209 -5.194 -3.215 151 2HB PHE 23 1HB PHE 23 -5.985 -6.774 -3.100 152 HD1 PHE 23 1HD PHE 23 -5.660 -3.746 -5.033 153 HD2 PHE 23 2HD PHE 23 -8.190 -7.145 -4.330 154 HE1 PHE 23 1HE PHE 23 -6.802 -3.344 -7.198 155 HE2 PHE 23 2HE PHE 23 -9.332 -6.744 -6.494 156 HZ PHE 23 HZ PHE 23 -8.638 -4.844 -7.929 Start of MODEL 22 1 1H GLU 1 1HT GLU 1 10.883 21.060 -7.497 2 2H GLU 1 2HT GLU 1 11.823 19.993 -6.566 3 3H GLU 1 3HT GLU 1 10.436 20.711 -5.898 4 HA GLU 1 HA GLU 1 9.379 19.489 -8.046 5 1HB GLU 1 2HB GLU 1 11.952 18.646 -8.041 6 2HB GLU 1 1HB GLU 1 11.240 17.422 -6.988 7 1HG GLU 1 2HG GLU 1 10.591 16.365 -8.877 8 2HG GLU 1 1HG GLU 1 9.396 17.651 -9.057 9 H ASN 2 H ASN 2 7.495 19.084 -6.960 10 HA ASN 2 HA ASN 2 7.463 18.391 -4.118 11 1HB ASN 2 2HB ASN 2 5.798 19.644 -5.912 12 2HB ASN 2 1HB ASN 2 5.018 18.072 -5.739 13 1HD2 ASN 2 1HD2 ASN 2 6.045 20.965 -3.935 14 2HD2 ASN 2 2HD2 ASN 2 5.096 20.651 -2.562 15 H PHE 3 H PHE 3 5.681 16.491 -3.683 16 HA PHE 3 HA PHE 3 5.973 14.169 -5.458 17 1HB PHE 3 2HB PHE 3 8.027 14.711 -3.707 18 2HB PHE 3 1HB PHE 3 7.028 13.610 -2.759 19 HD1 PHE 3 1HD PHE 3 8.219 11.568 -2.820 20 HD2 PHE 3 2HD PHE 3 7.494 13.727 -6.461 21 HE1 PHE 3 1HE PHE 3 9.088 9.650 -4.129 22 HE2 PHE 3 2HE PHE 3 8.363 11.809 -7.772 23 HZ PHE 3 HZ PHE 3 9.160 9.771 -6.605 24 H ALA 4 H ALA 4 3.797 13.634 -5.355 25 HA ALA 4 HA ALA 4 2.148 13.974 -3.010 26 1HB ALA 4 1HB ALA 4 0.594 13.602 -4.608 27 2HB ALA 4 2HB ALA 4 1.198 11.965 -4.863 28 3HB ALA 4 3HB ALA 4 1.905 13.315 -5.750 29 H GLY 5 H GLY 5 3.924 12.788 -1.621 30 1HA GLY 5 2HA GLY 5 4.162 10.957 -0.142 31 2HA GLY 5 1HA GLY 5 2.891 10.119 -1.033 32 H GLY 6 H GLY 6 3.566 8.389 -2.189 33 1HA GLY 6 2HA GLY 6 5.680 8.272 -4.007 34 2HA GLY 6 1HA GLY 6 6.382 7.776 -2.466 35 H CYS 7 H CYS 7 3.083 7.161 -3.625 36 HA CYS 7 HA CYS 7 3.748 4.253 -3.844 37 1HB CYS 7 2HB CYS 7 1.607 5.622 -2.194 38 2HB CYS 7 1HB CYS 7 1.566 3.898 -2.560 39 H ALA 8 H ALA 8 1.534 3.139 -4.668 40 HA ALA 8 HA ALA 8 0.873 4.500 -7.191 41 1HB ALA 8 1HB ALA 8 0.814 2.329 -7.783 42 2HB ALA 8 2HB ALA 8 -0.634 2.127 -6.797 43 3HB ALA 8 3HB ALA 8 0.959 1.844 -6.095 44 H THR 9 H THR 9 -1.711 3.837 -7.682 45 HA THR 9 HA THR 9 -3.335 5.824 -6.731 46 HB THR 9 HB THR 9 -4.217 4.444 -8.403 47 HG1 THR 9 1HG THR 9 -5.755 4.890 -6.704 48 1HG2 THR 9 1HG2 THR 9 -2.984 2.479 -8.373 49 2HG2 THR 9 2HG2 THR 9 -4.540 1.889 -7.788 50 3HG2 THR 9 3HG2 THR 9 -3.238 2.225 -6.647 51 H GLY 10 H GLY 10 -4.593 2.845 -5.443 52 1HA GLY 10 2HA GLY 10 -4.715 4.114 -2.770 53 2HA GLY 10 1HA GLY 10 -5.637 2.698 -3.282 54 H PHE 11 H PHE 11 -2.144 3.505 -3.152 55 HA PHE 11 HA PHE 11 -1.542 0.801 -2.153 56 1HB PHE 11 2HB PHE 11 -0.346 3.054 -3.633 57 2HB PHE 11 1HB PHE 11 0.738 2.245 -2.549 58 HD1 PHE 11 1HD PHE 11 2.046 0.585 -3.571 59 HD2 PHE 11 2HD PHE 11 -1.977 1.202 -4.930 60 HE1 PHE 11 1HE PHE 11 2.356 -1.184 -5.267 61 HE2 PHE 11 2HE PHE 11 -1.665 -0.573 -6.630 62 HZ PHE 11 HZ PHE 11 0.500 -1.764 -6.803 63 H MET 12 H MET 12 -1.393 0.624 0.090 64 HA MET 12 HA MET 12 -0.889 3.083 1.693 65 1HB MET 12 2HB MET 12 -2.828 1.471 2.057 66 2HB MET 12 1HB MET 12 -1.634 0.289 2.598 67 1HG MET 12 2HG MET 12 -1.018 1.593 4.469 68 2HG MET 12 1HG MET 12 -1.739 3.056 3.796 69 1HE MET 12 1HE MET 12 -1.990 -0.287 5.144 70 2HE MET 12 2HE MET 12 -3.607 -0.533 5.799 71 3HE MET 12 3HE MET 12 -2.465 0.502 6.654 72 H ARG 13 H ARG 13 1.153 3.440 2.431 73 HA ARG 13 HA ARG 13 3.425 1.891 1.991 74 1HB ARG 13 2HB ARG 13 2.879 4.277 3.097 75 2HB ARG 13 1HB ARG 13 3.185 3.364 4.576 76 1HG ARG 13 2HG ARG 13 5.350 3.969 4.120 77 2HG ARG 13 1HG ARG 13 5.281 2.519 3.118 78 1HD ARG 13 2HD ARG 13 6.062 4.070 1.558 79 2HD ARG 13 1HD ARG 13 4.311 4.247 1.322 80 HE ARG 13 HE ARG 13 4.547 6.421 2.191 81 1HH1 ARG 13 1HH2 ARG 13 7.563 6.243 2.003 82 2HH1 ARG 13 2HH2 ARG 13 8.033 6.601 3.631 83 1HH2 ARG 13 1HH1 ARG 13 4.874 6.046 4.947 84 2HH2 ARG 13 2HH1 ARG 13 6.510 6.491 5.297 85 H THR 14 H THR 14 4.165 -0.022 2.825 86 HA THR 14 HA THR 14 2.678 -1.238 5.103 87 HB THR 14 HB THR 14 4.739 -2.827 3.760 88 HG1 THR 14 1HG THR 14 4.329 -1.666 1.960 89 1HG2 THR 14 1HG2 THR 14 2.791 -4.328 3.411 90 2HG2 THR 14 2HG2 THR 14 1.728 -3.060 4.022 91 3HG2 THR 14 3HG2 THR 14 2.927 -3.796 5.087 92 H ALA 15 H ALA 15 3.759 -1.837 7.009 93 HA ALA 15 HA ALA 15 5.831 -0.381 8.092 94 1HB ALA 15 1HB ALA 15 5.378 -3.355 8.474 95 2HB ALA 15 2HB ALA 15 4.362 -2.102 9.184 96 3HB ALA 15 3HB ALA 15 6.055 -2.235 9.656 97 H ASP 16 H ASP 16 6.127 -3.009 5.778 98 HA ASP 16 HA ASP 16 8.947 -3.518 6.147 99 1HB ASP 16 2HB ASP 16 7.210 -4.980 5.036 100 2HB ASP 16 1HB ASP 16 7.220 -3.857 3.675 101 H GLY 17 H GLY 17 7.256 -0.871 4.828 102 1HA GLY 17 2HA GLY 17 8.286 1.151 4.059 103 2HA GLY 17 1HA GLY 17 9.780 0.252 3.777 104 H ARG 18 H ARG 18 6.479 -0.483 2.655 105 HA ARG 18 HA ARG 18 7.369 0.040 -0.149 106 1HB ARG 18 2HB ARG 18 6.223 -2.529 0.984 107 2HB ARG 18 1HB ARG 18 6.450 -2.221 -0.737 108 1HG ARG 18 2HG ARG 18 8.845 -2.008 -0.449 109 2HG ARG 18 1HG ARG 18 8.685 -2.090 1.305 110 1HD ARG 18 2HD ARG 18 9.093 -4.325 1.015 111 2HD ARG 18 1HD ARG 18 7.396 -4.400 0.500 112 HE ARG 18 HE ARG 18 8.684 -3.599 -1.794 113 1HH1 ARG 18 1HH1 ARG 18 8.120 -6.441 -0.111 114 2HH1 ARG 18 2HH1 ARG 18 9.260 -7.402 -0.994 115 1HH2 ARG 18 1HH2 ARG 18 10.624 -4.706 -2.693 116 2HH2 ARG 18 2HH2 ARG 18 10.677 -6.420 -2.451 117 H CYS 19 H CYS 19 5.548 0.218 -1.643 118 HA CYS 19 HA CYS 19 3.087 1.241 -0.350 119 1HB CYS 19 2HB CYS 19 4.178 1.215 -3.179 120 2HB CYS 19 1HB CYS 19 2.718 2.066 -2.675 121 H LYS 20 H LYS 20 1.416 -0.208 -0.090 122 HA LYS 20 HA LYS 20 1.112 -2.371 -2.151 123 1HB LYS 20 2HB LYS 20 1.846 -2.790 0.366 124 2HB LYS 20 1HB LYS 20 0.115 -2.622 0.667 125 1HG LYS 20 2HG LYS 20 -0.053 -4.285 -1.401 126 2HG LYS 20 1HG LYS 20 1.575 -4.722 -0.883 127 1HD LYS 20 2HD LYS 20 -0.505 -4.502 1.239 128 2HD LYS 20 1HD LYS 20 -0.608 -5.890 0.155 129 1HE LYS 20 2HE LYS 20 1.829 -6.360 0.643 130 2HE LYS 20 1HE LYS 20 1.752 -5.100 1.891 131 1HZ LYS 20 1HZ LYS 20 0.303 -7.660 1.757 132 2HZ LYS 20 2HZ LYS 20 -0.385 -6.350 2.590 133 3HZ LYS 20 3HZ LYS 20 1.124 -6.965 3.068 134 HA PRO 21 HA PRO 21 -2.798 -0.386 -2.684 135 1HB PRO 21 2HB PRO 21 -3.837 -2.195 -4.461 136 2HB PRO 21 1HB PRO 21 -2.729 -0.893 -4.897 137 1HG PRO 21 2HG PRO 21 -2.217 -3.766 -4.588 138 2HG PRO 21 1HG PRO 21 -1.391 -2.589 -5.595 139 1HD PRO 21 2HD PRO 21 -0.445 -3.638 -3.195 140 2HD PRO 21 1HD PRO 21 0.162 -2.183 -4.006 141 H THR 22 H THR 22 -4.748 -0.545 -1.737 142 HA THR 22 HA THR 22 -5.241 -2.617 0.211 143 HB THR 22 HB THR 22 -7.102 -1.216 0.758 144 HG1 THR 22 1HG THR 22 -6.903 0.116 -1.709 145 1HG2 THR 22 1HG2 THR 22 -5.345 0.819 -0.582 146 2HG2 THR 22 2HG2 THR 22 -4.673 -0.178 0.709 147 3HG2 THR 22 3HG2 THR 22 -6.065 0.856 1.028 148 H PHE 23 H PHE 23 -6.354 -2.012 -3.080 149 HA PHE 23 HA PHE 23 -8.234 -4.330 -2.889 150 1HB PHE 23 2HB PHE 23 -7.973 -1.839 -4.521 151 2HB PHE 23 1HB PHE 23 -8.743 -3.231 -5.282 152 HD1 PHE 23 1HD PHE 23 -11.024 -2.558 -5.338 153 HD2 PHE 23 2HD PHE 23 -8.800 -2.330 -1.671 154 HE1 PHE 23 1HE PHE 23 -13.119 -2.081 -4.099 155 HE2 PHE 23 2HE PHE 23 -10.894 -1.852 -0.430 156 HZ PHE 23 HZ PHE 23 -13.054 -1.728 -1.645 Start of MODEL 23 1 1H GLU 1 1HT GLU 1 0.485 16.733 -6.013 2 2H GLU 1 2HT GLU 1 -0.068 16.956 -4.422 3 3H GLU 1 3HT GLU 1 0.366 15.406 -4.964 4 HA GLU 1 HA GLU 1 2.497 17.326 -5.248 5 1HB GLU 1 2HB GLU 1 0.881 17.104 -2.795 6 2HB GLU 1 1HB GLU 1 2.609 16.866 -2.531 7 1HG GLU 1 2HG GLU 1 1.922 19.113 -4.323 8 2HG GLU 1 1HG GLU 1 1.416 19.318 -2.647 9 H ASN 2 H ASN 2 3.488 15.532 -6.315 10 HA ASN 2 HA ASN 2 3.935 13.096 -4.624 11 1HB ASN 2 2HB ASN 2 3.602 13.653 -7.553 12 2HB ASN 2 1HB ASN 2 4.563 12.256 -7.065 13 1HD2 ASN 2 1HD2 ASN 2 1.307 13.709 -6.779 14 2HD2 ASN 2 2HD2 ASN 2 0.519 12.259 -6.380 15 H PHE 3 H PHE 3 5.940 13.176 -3.689 16 HA PHE 3 HA PHE 3 8.350 13.366 -5.250 17 1HB PHE 3 2HB PHE 3 7.235 15.772 -5.044 18 2HB PHE 3 1HB PHE 3 8.014 15.749 -3.462 19 HD1 PHE 3 1HD PHE 3 10.441 15.715 -3.243 20 HD2 PHE 3 2HD PHE 3 8.565 15.700 -7.108 21 HE1 PHE 3 1HE PHE 3 12.618 16.254 -4.302 22 HE2 PHE 3 2HE PHE 3 10.741 16.241 -8.167 23 HZ PHE 3 HZ PHE 3 12.768 16.516 -6.764 24 H ALA 4 H ALA 4 10.254 13.070 -3.891 25 HA ALA 4 HA ALA 4 11.334 12.066 -2.037 26 1HB ALA 4 1HB ALA 4 11.234 13.508 -0.238 27 2HB ALA 4 2HB ALA 4 9.471 13.557 -0.246 28 3HB ALA 4 3HB ALA 4 10.386 14.509 -1.417 29 H GLY 5 H GLY 5 9.947 10.073 -2.800 30 1HA GLY 5 2HA GLY 5 9.100 8.079 -1.753 31 2HA GLY 5 1HA GLY 5 8.524 9.063 -0.404 32 H GLY 6 H GLY 6 7.251 7.137 -2.559 33 1HA GLY 6 2HA GLY 6 4.698 8.529 -2.610 34 2HA GLY 6 1HA GLY 6 5.444 8.442 -4.207 35 H CYS 7 H CYS 7 3.085 7.154 -3.972 36 HA CYS 7 HA CYS 7 3.893 4.282 -4.082 37 1HB CYS 7 2HB CYS 7 1.656 5.544 -2.473 38 2HB CYS 7 1HB CYS 7 1.756 3.811 -2.788 39 H ALA 8 H ALA 8 1.355 3.234 -4.595 40 HA ALA 8 HA ALA 8 0.785 4.410 -7.266 41 1HB ALA 8 1HB ALA 8 0.922 1.800 -6.083 42 2HB ALA 8 2HB ALA 8 0.711 2.220 -7.781 43 3HB ALA 8 3HB ALA 8 -0.698 2.039 -6.738 44 H THR 9 H THR 9 -1.800 3.749 -7.706 45 HA THR 9 HA THR 9 -3.409 5.754 -6.760 46 HB THR 9 HB THR 9 -4.313 4.359 -8.406 47 HG1 THR 9 1HG THR 9 -6.220 3.952 -7.582 48 1HG2 THR 9 1HG2 THR 9 -3.239 2.348 -8.477 49 2HG2 THR 9 2HG2 THR 9 -4.645 1.792 -7.569 50 3HG2 THR 9 3HG2 THR 9 -3.158 2.216 -6.721 51 H GLY 10 H GLY 10 -4.620 2.774 -5.413 52 1HA GLY 10 2HA GLY 10 -4.726 4.086 -2.759 53 2HA GLY 10 1HA GLY 10 -5.646 2.659 -3.240 54 H PHE 11 H PHE 11 -2.157 3.481 -3.161 55 HA PHE 11 HA PHE 11 -1.529 0.797 -2.115 56 1HB PHE 11 2HB PHE 11 -0.378 3.015 -3.672 57 2HB PHE 11 1HB PHE 11 0.735 2.272 -2.568 58 HD1 PHE 11 1HD PHE 11 -1.973 1.077 -4.890 59 HD2 PHE 11 2HD PHE 11 2.076 0.612 -3.544 60 HE1 PHE 11 1HE PHE 11 -1.618 -0.725 -6.552 61 HE2 PHE 11 2HE PHE 11 2.423 -1.194 -5.193 62 HZ PHE 11 HZ PHE 11 0.579 -1.860 -6.706 63 H MET 12 H MET 12 -1.415 0.698 0.144 64 HA MET 12 HA MET 12 -0.820 3.188 1.669 65 1HB MET 12 2HB MET 12 -2.749 1.365 1.971 66 2HB MET 12 1HB MET 12 -1.501 0.552 2.915 67 1HG MET 12 2HG MET 12 -2.072 1.891 4.639 68 2HG MET 12 1HG MET 12 -1.366 3.228 3.730 69 1HE MET 12 1HE MET 12 -5.201 3.476 5.413 70 2HE MET 12 2HE MET 12 -3.617 4.193 5.695 71 3HE MET 12 3HE MET 12 -3.817 2.446 5.804 72 H ARG 13 H ARG 13 1.240 3.488 2.406 73 HA ARG 13 HA ARG 13 3.467 1.891 1.991 74 1HB ARG 13 2HB ARG 13 2.722 4.183 3.485 75 2HB ARG 13 1HB ARG 13 3.612 3.137 4.593 76 1HG ARG 13 2HG ARG 13 5.246 4.511 3.503 77 2HG ARG 13 1HG ARG 13 5.375 2.910 2.771 78 1HD ARG 13 2HD ARG 13 5.058 3.905 0.759 79 2HD ARG 13 1HD ARG 13 3.400 4.270 1.276 80 HE ARG 13 HE ARG 13 5.648 6.085 2.041 81 1HH1 ARG 13 1HH2 ARG 13 2.478 6.145 2.437 82 2HH1 ARG 13 2HH2 ARG 13 2.117 7.492 1.412 83 1HH2 ARG 13 1HH1 ARG 13 5.243 7.530 -0.088 84 2HH2 ARG 13 2HH1 ARG 13 3.682 8.278 -0.018 85 H THR 14 H THR 14 4.176 -0.050 2.812 86 HA THR 14 HA THR 14 2.594 -1.299 5.008 87 HB THR 14 HB THR 14 3.799 -3.355 4.138 88 HG1 THR 14 1HG THR 14 4.997 -3.123 2.294 89 1HG2 THR 14 1HG2 THR 14 2.416 -1.850 1.918 90 2HG2 THR 14 2HG2 THR 14 1.535 -2.449 3.323 91 3HG2 THR 14 3HG2 THR 14 2.371 -3.580 2.260 92 H ALA 15 H ALA 15 3.655 -2.148 6.864 93 HA ALA 15 HA ALA 15 5.663 -0.751 8.139 94 1HB ALA 15 1HB ALA 15 4.942 -2.307 9.613 95 2HB ALA 15 2HB ALA 15 6.056 -3.445 8.852 96 3HB ALA 15 3HB ALA 15 4.381 -3.352 8.306 97 H ASP 16 H ASP 16 6.075 -3.167 5.616 98 HA ASP 16 HA ASP 16 8.903 -3.619 5.992 99 1HB ASP 16 2HB ASP 16 6.808 -4.617 4.467 100 2HB ASP 16 1HB ASP 16 7.840 -3.843 3.265 101 H GLY 17 H GLY 17 7.191 -0.890 4.966 102 1HA GLY 17 2HA GLY 17 8.115 1.200 4.303 103 2HA GLY 17 1HA GLY 17 9.665 0.399 4.037 104 H ARG 18 H ARG 18 6.456 -0.412 2.725 105 HA ARG 18 HA ARG 18 7.442 0.308 -0.002 106 1HB ARG 18 2HB ARG 18 6.462 -2.373 1.006 107 2HB ARG 18 1HB ARG 18 6.569 -1.982 -0.711 108 1HG ARG 18 2HG ARG 18 8.935 -1.696 -0.601 109 2HG ARG 18 1HG ARG 18 8.921 -1.672 1.163 110 1HD ARG 18 2HD ARG 18 9.703 -3.871 0.227 111 2HD ARG 18 1HD ARG 18 8.236 -4.038 1.214 112 HE ARG 18 HE ARG 18 6.931 -4.232 -0.830 113 1HH1 ARG 18 1HH2 ARG 18 9.769 -5.728 -1.097 114 2HH1 ARG 18 2HH2 ARG 18 10.002 -5.508 -2.799 115 1HH2 ARG 18 1HH1 ARG 18 7.462 -3.166 -3.111 116 2HH2 ARG 18 2HH1 ARG 18 8.695 -4.056 -3.940 117 H CYS 19 H CYS 19 5.660 0.384 -1.593 118 HA CYS 19 HA CYS 19 3.146 1.370 -0.401 119 1HB CYS 19 2HB CYS 19 4.247 1.196 -3.221 120 2HB CYS 19 1HB CYS 19 2.807 2.099 -2.746 121 H LYS 20 H LYS 20 1.371 0.039 -0.239 122 HA LYS 20 HA LYS 20 1.162 -2.291 -2.119 123 1HB LYS 20 2HB LYS 20 1.929 -3.122 0.003 124 2HB LYS 20 1HB LYS 20 0.777 -2.117 0.882 125 1HG LYS 20 2HG LYS 20 -1.057 -3.403 -0.376 126 2HG LYS 20 1HG LYS 20 0.209 -4.547 -0.821 127 1HD LYS 20 2HD LYS 20 -0.569 -5.505 1.151 128 2HD LYS 20 1HD LYS 20 0.738 -4.494 1.768 129 1HE LYS 20 2HE LYS 20 -1.080 -3.952 3.187 130 2HE LYS 20 1HE LYS 20 -1.124 -2.655 1.977 131 1HZ LYS 20 1HZ LYS 20 -3.212 -4.229 2.498 132 2HZ LYS 20 2HZ LYS 20 -2.480 -5.120 1.251 133 3HZ LYS 20 3HZ LYS 20 -2.945 -3.507 0.986 134 HA PRO 21 HA PRO 21 -2.793 -0.397 -2.683 135 1HB PRO 21 2HB PRO 21 -3.812 -2.281 -4.393 136 2HB PRO 21 1HB PRO 21 -2.727 -0.977 -4.882 137 1HG PRO 21 2HG PRO 21 -2.170 -3.831 -4.488 138 2HG PRO 21 1HG PRO 21 -1.363 -2.672 -5.532 139 1HD PRO 21 2HD PRO 21 -0.407 -3.637 -3.095 140 2HD PRO 21 1HD PRO 21 0.196 -2.215 -3.961 141 H THR 22 H THR 22 -4.598 -0.524 -1.514 142 HA THR 22 HA THR 22 -5.047 -2.698 0.346 143 HB THR 22 HB THR 22 -6.753 -1.241 1.152 144 HG1 THR 22 1HG THR 22 -6.717 -0.018 -1.408 145 1HG2 THR 22 1HG2 THR 22 -4.284 -0.305 0.889 146 2HG2 THR 22 2HG2 THR 22 -5.583 0.747 1.453 147 3HG2 THR 22 3HG2 THR 22 -5.060 0.814 -0.230 148 H PHE 23 H PHE 23 -5.419 -4.576 -1.005 149 HA PHE 23 HA PHE 23 -7.892 -4.500 -2.689 150 1HB PHE 23 2HB PHE 23 -5.251 -5.676 -2.865 151 2HB PHE 23 1HB PHE 23 -6.484 -6.930 -2.994 152 HD1 PHE 23 1HD PHE 23 -8.317 -6.699 -4.709 153 HD2 PHE 23 2HD PHE 23 -4.901 -4.097 -4.619 154 HE1 PHE 23 1HE PHE 23 -8.795 -5.990 -7.037 155 HE2 PHE 23 2HE PHE 23 -5.380 -3.388 -6.947 156 HZ PHE 23 HZ PHE 23 -7.326 -4.335 -8.155 Start of MODEL 24 1 1H GLU 1 1HT GLU 1 1.720 21.022 4.763 2 2H GLU 1 2HT GLU 1 3.197 21.858 4.688 3 3H GLU 1 3HT GLU 1 3.105 20.362 5.488 4 HA GLU 1 HA GLU 1 2.283 19.553 3.124 5 1HB GLU 1 2HB GLU 1 3.148 22.290 2.860 6 2HB GLU 1 1HB GLU 1 4.203 21.251 1.900 7 1HG GLU 1 2HG GLU 1 2.593 20.998 0.351 8 2HG GLU 1 1HG GLU 1 1.487 20.372 1.574 9 H ASN 2 H ASN 2 3.526 17.728 3.062 10 HA ASN 2 HA ASN 2 6.414 17.949 3.848 11 1HB ASN 2 2HB ASN 2 6.048 15.503 4.464 12 2HB ASN 2 1HB ASN 2 5.131 16.658 5.431 13 1HD2 ASN 2 1HD2 ASN 2 2.812 16.717 5.164 14 2HD2 ASN 2 2HD2 ASN 2 1.978 15.560 4.244 15 H PHE 3 H PHE 3 7.841 16.349 2.714 16 HA PHE 3 HA PHE 3 6.809 15.616 -0.007 17 1HB PHE 3 2HB PHE 3 9.048 17.317 0.896 18 2HB PHE 3 1HB PHE 3 9.481 16.153 -0.356 19 HD1 PHE 3 1HD PHE 3 8.957 16.589 -2.606 20 HD2 PHE 3 2HD PHE 3 6.897 18.722 0.503 21 HE1 PHE 3 1HE PHE 3 7.856 18.015 -4.312 22 HE2 PHE 3 2HE PHE 3 5.796 20.145 -1.203 23 HZ PHE 3 HZ PHE 3 6.275 19.792 -3.610 24 H ALA 4 H ALA 4 6.533 13.431 0.960 25 HA ALA 4 HA ALA 4 8.938 11.795 0.628 26 1HB ALA 4 1HB ALA 4 8.400 10.939 3.115 27 2HB ALA 4 2HB ALA 4 7.835 12.601 3.285 28 3HB ALA 4 3HB ALA 4 9.506 12.281 2.817 29 H GLY 5 H GLY 5 7.291 10.997 -0.979 30 1HA GLY 5 2HA GLY 5 5.800 8.740 0.155 31 2HA GLY 5 1HA GLY 5 4.789 9.974 -0.599 32 H GLY 6 H GLY 6 5.487 7.123 -1.396 33 1HA GLY 6 2HA GLY 6 5.850 7.712 -4.249 34 2HA GLY 6 1HA GLY 6 7.147 6.758 -3.528 35 H CYS 7 H CYS 7 3.565 6.804 -3.607 36 HA CYS 7 HA CYS 7 3.660 3.816 -3.882 37 1HB CYS 7 2HB CYS 7 1.780 5.608 -2.314 38 2HB CYS 7 1HB CYS 7 1.555 3.873 -2.510 39 H ALA 8 H ALA 8 1.358 3.060 -4.694 40 HA ALA 8 HA ALA 8 0.788 4.580 -7.164 41 1HB ALA 8 1HB ALA 8 -0.852 2.275 -6.843 42 2HB ALA 8 2HB ALA 8 0.755 1.865 -6.244 43 3HB ALA 8 3HB ALA 8 0.553 2.462 -7.890 44 H THR 9 H THR 9 -1.849 4.102 -7.618 45 HA THR 9 HA THR 9 -3.313 6.120 -6.470 46 HB THR 9 HB THR 9 -4.344 4.950 -8.210 47 HG1 THR 9 1HG THR 9 -5.786 5.322 -6.409 48 1HG2 THR 9 1HG2 THR 9 -3.327 2.565 -6.753 49 2HG2 THR 9 2HG2 THR 9 -3.330 2.910 -8.483 50 3HG2 THR 9 3HG2 THR 9 -4.803 2.345 -7.693 51 H GLY 10 H GLY 10 -4.672 3.096 -5.384 52 1HA GLY 10 2HA GLY 10 -4.722 4.160 -2.628 53 2HA GLY 10 1HA GLY 10 -5.659 2.791 -3.222 54 H PHE 11 H PHE 11 -2.148 3.538 -3.111 55 HA PHE 11 HA PHE 11 -1.587 0.773 -2.247 56 1HB PHE 11 2HB PHE 11 -0.378 3.034 -3.685 57 2HB PHE 11 1HB PHE 11 0.716 2.228 -2.610 58 HD1 PHE 11 1HD PHE 11 2.002 0.517 -3.577 59 HD2 PHE 11 2HD PHE 11 -1.957 1.252 -5.064 60 HE1 PHE 11 1HE PHE 11 2.333 -1.220 -5.303 61 HE2 PHE 11 2HE PHE 11 -1.627 -0.494 -6.787 62 HZ PHE 11 HZ PHE 11 0.519 -1.728 -6.912 63 H MET 12 H MET 12 -1.268 0.477 -0.027 64 HA MET 12 HA MET 12 -0.802 2.875 1.674 65 1HB MET 12 2HB MET 12 -2.633 1.500 2.345 66 2HB MET 12 1HB MET 12 -1.695 0.021 2.127 67 1HG MET 12 2HG MET 12 -0.678 0.216 4.155 68 2HG MET 12 1HG MET 12 -0.525 1.967 4.019 69 1HE MET 12 1HE MET 12 -3.915 -0.284 3.759 70 2HE MET 12 2HE MET 12 -4.037 -0.531 5.499 71 3HE MET 12 3HE MET 12 -2.580 -1.035 4.645 72 H ARG 13 H ARG 13 1.100 3.140 2.821 73 HA ARG 13 HA ARG 13 3.453 1.664 2.044 74 1HB ARG 13 2HB ARG 13 3.049 4.100 2.949 75 2HB ARG 13 1HB ARG 13 3.219 3.340 4.531 76 1HG ARG 13 2HG ARG 13 5.408 4.096 3.873 77 2HG ARG 13 1HG ARG 13 5.396 2.339 3.710 78 1HD ARG 13 2HD ARG 13 5.746 2.462 1.468 79 2HD ARG 13 1HD ARG 13 4.485 3.695 1.272 80 HE ARG 13 HE ARG 13 6.124 5.403 1.767 81 1HH1 ARG 13 1HH1 ARG 13 7.740 3.831 3.765 82 2HH1 ARG 13 2HH1 ARG 13 9.220 3.578 2.901 83 1HH2 ARG 13 1HH2 ARG 13 7.862 4.370 -0.189 84 2HH2 ARG 13 2HH2 ARG 13 9.289 3.883 0.663 85 H THR 14 H THR 14 4.104 -0.290 2.851 86 HA THR 14 HA THR 14 2.792 -1.389 5.265 87 HB THR 14 HB THR 14 4.409 -3.337 4.467 88 HG1 THR 14 1HG THR 14 5.596 -2.571 2.905 89 1HG2 THR 14 1HG2 THR 14 2.152 -3.782 4.190 90 2HG2 THR 14 2HG2 THR 14 2.660 -3.680 2.504 91 3HG2 THR 14 3HG2 THR 14 1.867 -2.304 3.272 92 H ALA 15 H ALA 15 3.944 -1.916 7.172 93 HA ALA 15 HA ALA 15 5.894 -0.285 8.217 94 1HB ALA 15 1HB ALA 15 6.044 -3.235 8.746 95 2HB ALA 15 2HB ALA 15 4.544 -2.380 9.106 96 3HB ALA 15 3HB ALA 15 6.045 -1.897 9.896 97 H ASP 16 H ASP 16 6.411 -2.922 5.942 98 HA ASP 16 HA ASP 16 9.273 -3.132 6.275 99 1HB ASP 16 2HB ASP 16 7.380 -3.777 3.991 100 2HB ASP 16 1HB ASP 16 9.058 -4.313 4.070 101 H GLY 17 H GLY 17 7.278 -0.744 4.844 102 1HA GLY 17 2HA GLY 17 8.112 1.364 4.038 103 2HA GLY 17 1HA GLY 17 9.672 0.600 3.727 104 H ARG 18 H ARG 18 6.456 -0.547 2.731 105 HA ARG 18 HA ARG 18 7.259 -0.044 -0.115 106 1HB ARG 18 2HB ARG 18 6.088 -2.573 1.081 107 2HB ARG 18 1HB ARG 18 6.465 -2.326 -0.623 108 1HG ARG 18 2HG ARG 18 8.544 -2.027 1.552 109 2HG ARG 18 1HG ARG 18 8.240 -3.563 0.739 110 1HD ARG 18 2HD ARG 18 9.113 -2.823 -1.281 111 2HD ARG 18 1HD ARG 18 8.689 -1.129 -0.960 112 HE ARG 18 HE ARG 18 10.499 -1.347 0.919 113 1HH1 ARG 18 1HH2 ARG 18 11.012 -4.165 -0.398 114 2HH1 ARG 18 2HH2 ARG 18 12.498 -3.821 -1.219 115 1HH2 ARG 18 1HH1 ARG 18 12.203 -0.384 -0.876 116 2HH2 ARG 18 2HH1 ARG 18 13.171 -1.682 -1.491 117 H CYS 19 H CYS 19 5.458 0.115 -1.581 118 HA CYS 19 HA CYS 19 2.967 1.115 -0.325 119 1HB CYS 19 2HB CYS 19 4.068 1.092 -3.148 120 2HB CYS 19 1HB CYS 19 2.653 1.999 -2.611 121 H LYS 20 H LYS 20 1.181 -0.210 -0.242 122 HA LYS 20 HA LYS 20 0.967 -2.435 -2.247 123 1HB LYS 20 2HB LYS 20 1.305 -2.504 0.587 124 2HB LYS 20 1HB LYS 20 -0.333 -3.057 0.237 125 1HG LYS 20 2HG LYS 20 1.504 -4.194 -1.674 126 2HG LYS 20 1HG LYS 20 2.065 -4.530 -0.037 127 1HD LYS 20 2HD LYS 20 -0.411 -5.178 0.436 128 2HD LYS 20 1HD LYS 20 -0.553 -5.286 -1.319 129 1HE LYS 20 2HE LYS 20 1.738 -6.674 0.058 130 2HE LYS 20 1HE LYS 20 0.136 -7.438 0.021 131 1HZ LYS 20 1HZ LYS 20 0.969 -8.119 -1.987 132 2HZ LYS 20 2HZ LYS 20 1.902 -6.718 -2.213 133 3HZ LYS 20 3HZ LYS 20 0.221 -6.671 -2.458 134 HA PRO 21 HA PRO 21 -2.894 -0.374 -2.876 135 1HB PRO 21 2HB PRO 21 -3.897 -2.130 -4.729 136 2HB PRO 21 1HB PRO 21 -2.755 -0.836 -5.097 137 1HG PRO 21 2HG PRO 21 -2.294 -3.724 -4.830 138 2HG PRO 21 1HG PRO 21 -1.420 -2.539 -5.789 139 1HD PRO 21 2HD PRO 21 -0.564 -3.646 -3.382 140 2HD PRO 21 1HD PRO 21 0.085 -2.183 -4.141 141 H THR 22 H THR 22 -4.800 -0.502 -1.873 142 HA THR 22 HA THR 22 -5.411 -2.719 -0.106 143 HB THR 22 HB THR 22 -7.122 -1.233 0.642 144 HG1 THR 22 1HG THR 22 -6.881 0.057 -1.873 145 1HG2 THR 22 1HG2 THR 22 -4.524 -0.294 0.194 146 2HG2 THR 22 2HG2 THR 22 -5.717 0.418 1.280 147 3HG2 THR 22 3HG2 THR 22 -5.564 1.011 -0.373 148 H PHE 23 H PHE 23 -6.008 -4.605 -1.212 149 HA PHE 23 HA PHE 23 -7.648 -4.623 -3.599 150 1HB PHE 23 2HB PHE 23 -6.846 -6.699 -1.540 151 2HB PHE 23 1HB PHE 23 -7.719 -7.095 -3.020 152 HD1 PHE 23 1HD PHE 23 -4.507 -6.645 -1.569 153 HD2 PHE 23 2HD PHE 23 -6.672 -6.181 -5.249 154 HE1 PHE 23 1HE PHE 23 -2.370 -6.655 -2.828 155 HE2 PHE 23 2HE PHE 23 -4.534 -6.190 -6.508 156 HZ PHE 23 HZ PHE 23 -2.383 -6.426 -5.297 Start of MODEL 25 1 1H GLU 1 1HT GLU 1 4.168 13.825 1.770 2 2H GLU 1 2HT GLU 1 3.871 13.136 0.245 3 3H GLU 1 3HT GLU 1 2.651 13.150 1.427 4 HA GLU 1 HA GLU 1 3.030 15.739 1.306 5 1HB GLU 1 2HB GLU 1 4.531 14.493 -0.869 6 2HB GLU 1 1HB GLU 1 3.384 15.694 -1.464 7 1HG GLU 1 2HG GLU 1 4.392 17.042 0.651 8 2HG GLU 1 1HG GLU 1 5.795 16.058 0.233 9 H ASN 2 H ASN 2 0.804 14.710 1.827 10 HA ASN 2 HA ASN 2 -1.487 14.550 1.268 11 1HB ASN 2 2HB ASN 2 -0.759 16.743 0.191 12 2HB ASN 2 1HB ASN 2 -0.588 15.847 -1.318 13 1HD2 ASN 2 1HD2 ASN 2 -2.389 16.822 -2.424 14 2HD2 ASN 2 2HD2 ASN 2 -3.995 16.613 -1.914 15 H PHE 3 H PHE 3 -1.522 12.241 1.064 16 HA PHE 3 HA PHE 3 -1.641 10.168 -0.083 17 1HB PHE 3 2HB PHE 3 -3.261 12.220 -1.216 18 2HB PHE 3 1HB PHE 3 -2.643 11.248 -2.550 19 HD1 PHE 3 1HD PHE 3 -3.415 10.228 0.959 20 HD2 PHE 3 2HD PHE 3 -4.454 9.881 -3.193 21 HE1 PHE 3 1HE PHE 3 -5.035 8.434 1.514 22 HE2 PHE 3 2HE PHE 3 -6.072 8.087 -2.639 23 HZ PHE 3 HZ PHE 3 -6.364 7.363 -0.284 24 H ALA 4 H ALA 4 -1.269 9.346 -2.615 25 HA ALA 4 HA ALA 4 0.528 8.733 -4.042 26 1HB ALA 4 1HB ALA 4 0.802 11.748 -4.138 27 2HB ALA 4 2HB ALA 4 -0.535 10.884 -4.896 28 3HB ALA 4 3HB ALA 4 1.119 10.601 -5.439 29 H GLY 5 H GLY 5 1.356 8.672 -1.327 30 1HA GLY 5 2HA GLY 5 3.797 10.218 -0.981 31 2HA GLY 5 1HA GLY 5 3.263 8.889 0.050 32 H GLY 6 H GLY 6 4.411 9.360 -3.313 33 1HA GLY 6 2HA GLY 6 5.960 8.114 -4.561 34 2HA GLY 6 1HA GLY 6 6.649 7.601 -3.019 35 H CYS 7 H CYS 7 3.278 7.026 -3.672 36 HA CYS 7 HA CYS 7 3.888 4.119 -4.109 37 1HB CYS 7 2HB CYS 7 1.792 5.501 -2.406 38 2HB CYS 7 1HB CYS 7 1.809 3.765 -2.716 39 H ALA 8 H ALA 8 1.395 3.171 -4.649 40 HA ALA 8 HA ALA 8 0.749 4.504 -7.217 41 1HB ALA 8 1HB ALA 8 0.590 2.340 -7.816 42 2HB ALA 8 2HB ALA 8 -0.802 2.169 -6.747 43 3HB ALA 8 3HB ALA 8 0.822 1.845 -6.140 44 H THR 9 H THR 9 -1.861 3.978 -7.616 45 HA THR 9 HA THR 9 -3.357 5.992 -6.499 46 HB THR 9 HB THR 9 -4.351 4.773 -8.230 47 HG1 THR 9 1HG THR 9 -6.261 4.360 -7.403 48 1HG2 THR 9 1HG2 THR 9 -3.460 2.381 -6.650 49 2HG2 THR 9 2HG2 THR 9 -3.179 2.763 -8.348 50 3HG2 THR 9 3HG2 THR 9 -4.767 2.207 -7.821 51 H GLY 10 H GLY 10 -4.720 2.995 -5.375 52 1HA GLY 10 2HA GLY 10 -4.794 4.093 -2.640 53 2HA GLY 10 1HA GLY 10 -5.687 2.683 -3.213 54 H PHE 11 H PHE 11 -2.200 3.529 -3.106 55 HA PHE 11 HA PHE 11 -1.570 0.807 -2.162 56 1HB PHE 11 2HB PHE 11 -0.430 3.054 -3.676 57 2HB PHE 11 1HB PHE 11 0.695 2.286 -2.602 58 HD1 PHE 11 1HD PHE 11 -2.048 1.152 -4.914 59 HD2 PHE 11 2HD PHE 11 2.013 0.630 -3.620 60 HE1 PHE 11 1HE PHE 11 -1.729 -0.629 -6.604 61 HE2 PHE 11 2HE PHE 11 2.322 -1.157 -5.298 62 HZ PHE 11 HZ PHE 11 0.454 -1.784 -6.798 63 H MET 12 H MET 12 -1.418 0.623 0.083 64 HA MET 12 HA MET 12 -0.834 3.061 1.692 65 1HB MET 12 2HB MET 12 -2.495 0.752 1.901 66 2HB MET 12 1HB MET 12 -1.335 0.683 3.227 67 1HG MET 12 2HG MET 12 -2.382 3.379 2.829 68 2HG MET 12 1HG MET 12 -3.660 2.214 3.174 69 1HE MET 12 1HE MET 12 0.242 2.263 4.663 70 2HE MET 12 2HE MET 12 -0.185 3.654 5.657 71 3HE MET 12 3HE MET 12 -0.439 3.715 3.915 72 H ARG 13 H ARG 13 1.235 3.376 2.376 73 HA ARG 13 HA ARG 13 3.468 1.805 1.890 74 1HB ARG 13 2HB ARG 13 2.885 4.150 3.178 75 2HB ARG 13 1HB ARG 13 3.424 3.145 4.524 76 1HG ARG 13 2HG ARG 13 5.322 4.350 3.506 77 2HG ARG 13 1HG ARG 13 5.494 2.606 3.298 78 1HD ARG 13 2HD ARG 13 5.585 2.889 1.058 79 2HD ARG 13 1HD ARG 13 3.976 3.640 1.088 80 HE ARG 13 HE ARG 13 5.014 5.785 1.167 81 1HH1 ARG 13 1HH1 ARG 13 7.148 4.021 -0.344 82 2HH1 ARG 13 2HH1 ARG 13 8.592 4.659 0.370 83 1HH2 ARG 13 1HH2 ARG 13 6.923 6.274 2.943 84 2HH2 ARG 13 2HH2 ARG 13 8.463 5.937 2.229 85 H THR 14 H THR 14 4.144 -0.167 2.627 86 HA THR 14 HA THR 14 2.638 -1.491 4.800 87 HB THR 14 HB THR 14 4.675 -3.165 3.882 88 HG1 THR 14 1HG THR 14 4.395 -2.826 1.561 89 1HG2 THR 14 1HG2 THR 14 2.427 -3.927 4.141 90 2HG2 THR 14 2HG2 THR 14 2.797 -4.088 2.424 91 3HG2 THR 14 3HG2 THR 14 1.819 -2.736 2.993 92 H ALA 15 H ALA 15 3.573 -2.082 6.780 93 HA ALA 15 HA ALA 15 5.412 -0.530 8.109 94 1HB ALA 15 1HB ALA 15 5.880 -3.146 9.020 95 2HB ALA 15 2HB ALA 15 4.257 -3.187 8.331 96 3HB ALA 15 3HB ALA 15 4.644 -2.035 9.610 97 H ASP 16 H ASP 16 6.155 -3.066 5.781 98 HA ASP 16 HA ASP 16 8.962 -3.321 6.415 99 1HB ASP 16 2HB ASP 16 7.477 -4.917 5.139 100 2HB ASP 16 1HB ASP 16 7.515 -3.782 3.790 101 H GLY 17 H GLY 17 7.111 -0.939 4.714 102 1HA GLY 17 2HA GLY 17 8.084 1.232 4.192 103 2HA GLY 17 1HA GLY 17 9.640 0.435 3.952 104 H ARG 18 H ARG 18 6.433 -0.449 2.658 105 HA ARG 18 HA ARG 18 7.439 0.197 -0.087 106 1HB ARG 18 2HB ARG 18 6.599 -2.444 1.070 107 2HB ARG 18 1HB ARG 18 6.346 -2.129 -0.647 108 1HG ARG 18 2HG ARG 18 8.667 -1.813 -1.043 109 2HG ARG 18 1HG ARG 18 9.020 -1.655 0.677 110 1HD ARG 18 2HD ARG 18 9.706 -3.868 0.193 111 2HD ARG 18 1HD ARG 18 8.066 -4.099 0.834 112 HE ARG 18 HE ARG 18 7.466 -4.850 -1.315 113 1HH1 ARG 18 1HH2 ARG 18 10.652 -4.064 -1.627 114 2HH1 ARG 18 2HH2 ARG 18 10.571 -3.523 -3.270 115 1HH2 ARG 18 1HH1 ARG 18 7.106 -3.532 -3.379 116 2HH2 ARG 18 2HH1 ARG 18 8.563 -3.220 -4.262 117 H CYS 19 H CYS 19 5.658 0.212 -1.696 118 HA CYS 19 HA CYS 19 3.149 1.265 -0.524 119 1HB CYS 19 2HB CYS 19 4.280 1.119 -3.333 120 2HB CYS 19 1HB CYS 19 2.868 2.056 -2.845 121 H LYS 20 H LYS 20 1.466 -0.161 -0.275 122 HA LYS 20 HA LYS 20 1.155 -2.347 -2.306 123 1HB LYS 20 2HB LYS 20 1.999 -2.829 0.147 124 2HB LYS 20 1HB LYS 20 0.297 -2.619 0.564 125 1HG LYS 20 2HG LYS 20 -0.370 -4.495 -0.624 126 2HG LYS 20 1HG LYS 20 0.983 -4.390 -1.751 127 1HD LYS 20 2HD LYS 20 2.153 -4.772 0.779 128 2HD LYS 20 1HD LYS 20 0.787 -5.887 0.720 129 1HE LYS 20 2HE LYS 20 1.898 -6.159 -1.808 130 2HE LYS 20 1HE LYS 20 3.319 -5.989 -0.757 131 1HZ LYS 20 1HZ LYS 20 1.086 -7.653 0.162 132 2HZ LYS 20 2HZ LYS 20 2.747 -7.802 0.484 133 3HZ LYS 20 3HZ LYS 20 2.122 -8.295 -1.017 134 HA PRO 21 HA PRO 21 -2.795 -0.407 -2.661 135 1HB PRO 21 2HB PRO 21 -3.895 -2.218 -4.399 136 2HB PRO 21 1HB PRO 21 -2.806 -0.913 -4.877 137 1HG PRO 21 2HG PRO 21 -2.278 -3.784 -4.598 138 2HG PRO 21 1HG PRO 21 -1.486 -2.600 -5.624 139 1HD PRO 21 2HD PRO 21 -0.477 -3.668 -3.249 140 2HD PRO 21 1HD PRO 21 0.126 -2.228 -4.087 141 H THR 22 H THR 22 -4.599 -0.544 -1.493 142 HA THR 22 HA THR 22 -5.018 -2.741 0.347 143 HB THR 22 HB THR 22 -6.661 -1.271 1.243 144 HG1 THR 22 1HG THR 22 -6.717 0.224 -1.140 145 1HG2 THR 22 1HG2 THR 22 -4.956 0.750 -0.192 146 2HG2 THR 22 2HG2 THR 22 -4.211 -0.359 0.959 147 3HG2 THR 22 3HG2 THR 22 -5.485 0.739 1.490 148 H PHE 23 H PHE 23 -6.868 -1.464 -2.424 149 HA PHE 23 HA PHE 23 -8.056 -4.178 -2.797 150 1HB PHE 23 2HB PHE 23 -9.321 -1.849 -1.703 151 2HB PHE 23 1HB PHE 23 -10.049 -2.184 -3.275 152 HD1 PHE 23 1HD PHE 23 -11.593 -3.947 -3.535 153 HD2 PHE 23 2HD PHE 23 -9.096 -3.804 -0.044 154 HE1 PHE 23 1HE PHE 23 -12.869 -5.830 -2.545 155 HE2 PHE 23 2HE PHE 23 -10.372 -5.686 0.946 156 HZ PHE 23 HZ PHE 23 -12.258 -6.699 -0.304
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