NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
608896 | 2n5y | 25741 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 4N3 1 H DVA 1 1.142 2.707 -0.780 2 HA 4N3 1 HA DVA 1 3.959 2.443 -0.440 3 HB 4N3 1 HB DVA 1 2.571 3.536 1.254 4 HG13 4N3 1 HG13 DVA 1 1.321 5.424 0.926 5 HG11 4N3 1 HG11 DVA 1 1.181 4.680 -0.667 6 HG12 4N3 1 HG12 DVA 1 2.329 5.994 -0.405 7 HG22 4N3 1 HG22 DVA 1 4.121 5.150 1.868 8 HG23 4N3 1 HG23 DVA 1 4.392 5.668 0.204 9 HG21 4N3 1 HG21 DVA 1 5.044 4.129 0.766 10 HD2 4N3 1 HD2 DVA 1 2.369 -0.787 -1.953 11 HD1 4N3 1 HD1 DVA 1 2.776 -0.010 -0.405 12 HE1 4N3 1 HE1 DVA 1 0.729 -1.044 0.119 13 HE2 4N3 1 HE2 DVA 1 0.187 0.581 -0.364 14 HF2 4N3 1 HF2 DVA 1 0.459 -1.538 -2.499 15 HF1 4N3 1 HF1 DVA 1 -0.667 -0.162 -2.409 16 HH1 4N3 1 HH1 DVA 1 -2.032 -2.074 -1.975 17 HH2 4N3 1 HH2 DVA 1 -1.709 -1.387 -0.365 18 HI1 4N3 1 HI1 DVA 1 0.364 -3.005 -0.356 19 HI2 4N3 1 HI2 DVA 1 -1.251 -3.692 -0.057 20 HJ1 4N3 1 HJ1 DVA 1 -0.267 -3.516 -2.906 21 HJ2 4N3 1 HJ2 DVA 1 -1.362 -4.704 -2.160 22 HK3 4N3 1 HK3 DVA 1 1.070 -5.473 -2.751 23 HK2 4N3 1 HK2 DVA 1 0.425 -5.896 -1.147 24 HK1 4N3 1 HK1 DVA 1 1.555 -4.531 -1.320 25 H1 4FO 2 H 4FO 2 5.588 3.175 -1.582 26 HA 4FO 2 HA 4FO 2 5.141 4.777 -4.094 27 HB2 4FO 2 HB2 4FO 2 6.696 2.773 -4.095 28 HB3 4FO 2 HB3 4FO 2 7.407 4.315 -4.643 29 HG3 4FO 2 HG3 4FO 2 7.966 2.962 -1.901 30 HG2 4FO 2 HG2 4FO 2 8.558 4.584 -2.408 31 HZ3 4FO 2 HZ3 4FO 2 9.316 2.982 -4.513 32 HZ2 4FO 2 HZ1 4FO 2 10.322 3.477 -3.193 33 HZ1 4FO 2 HZ2 4FO 2 9.525 1.980 -3.175 34 H GLY 3 H GLY 3 6.612 5.167 -0.873 35 HA2 GLY 3 HA2 GLY 3 7.003 8.013 -1.569 36 HA3 GLY 3 HA3 GLY 3 6.416 7.479 -0.001 37 H DSN 4 H DSN 4 8.399 5.168 -0.219 38 HA DSN 4 HA DSN 4 10.956 6.516 0.000 39 HB2 DSN 4 HB2 DSN 4 10.611 4.216 -1.048 40 HB3 DSN 4 HB3 DSN 4 10.397 3.609 0.594 41 HG DSN 4 HG DSN 4 12.472 3.768 0.916 42 H DTR 5 H DTR 5 8.939 4.486 2.125 43 HA DTR 5 HA DTR 5 10.465 4.833 4.447 44 HB2 DTR 5 HB2 DTR 5 8.770 3.724 5.559 45 HB3 DTR 5 HB3 DTR 5 8.454 3.227 3.899 46 HD1 DTR 5 HD1 DTR 5 6.770 5.499 2.735 47 HE1 DTR 5 HE1 DTR 5 4.450 6.097 3.675 48 HZ2 DTR 5 HZ2 DTR 5 3.009 5.754 6.078 49 HH2 DTR 5 HH2 DTR 5 3.273 4.767 8.312 50 HZ3 DTR 5 HZ3 DTR 5 5.343 3.649 8.964 51 HE3 DTR 5 HE3 DTR 5 7.239 3.471 7.405 52 H SER 6 H SER 6 9.091 5.804 6.477 53 HA SER 6 HA SER 6 7.887 8.355 5.901 54 HB2 SER 6 HB2 SER 6 7.350 8.460 8.163 55 HB3 SER 6 HB3 SER 6 7.409 6.719 7.889 56 HG SER 6 HG SER 6 9.033 6.597 9.211 57 H DAB 7 H DAB 7 9.029 10.016 5.289 58 HA DAB 7 HA DAB 7 11.591 10.714 6.782 59 HB2 DAB 7 HB2 DAB 7 12.651 11.519 4.803 60 HB3 DAB 7 HB3 DAB 7 11.108 11.593 3.911 61 HG2 DAB 7 HG2 DAB 7 11.056 9.115 3.677 62 HG3 DAB 7 HG3 DAB 7 12.609 8.952 4.572 63 HD1 DAB 7 HZ3 DAB 7 13.778 9.800 2.741 64 HD2 DAB 7 HZ2 DAB 7 12.497 9.019 1.974 65 HZ1 DAB 7 HZ1 DAB 7 12.432 10.706 2.133 66 H1 4FO 8 H 4FO 8 8.557 11.400 6.845 67 HA 4FO 8 HA 4FO 8 8.772 14.227 7.618 68 HB2 4FO 8 HB2 4FO 8 6.197 14.111 7.551 69 HB3 4FO 8 HB3 4FO 8 6.365 12.438 6.954 70 HG3 4FO 8 HG3 4FO 8 7.726 12.008 9.241 71 HG2 4FO 8 HG2 4FO 8 5.927 12.055 9.198 72 HZ3 4FO 8 HZ3 4FO 8 5.876 14.249 10.081 73 HZ2 4FO 8 HZ1 4FO 8 7.036 13.391 11.039 74 HZ1 4FO 8 HZ2 4FO 8 7.527 14.481 9.837 75 H PHE 9 H PHE 9 6.734 12.910 4.961 76 HA PHE 9 HA PHE 9 7.293 15.409 3.515 77 HB2 PHE 9 HB2 PHE 9 7.349 14.152 1.400 78 HB3 PHE 9 HB3 PHE 9 8.623 13.626 2.496 79 HD1 PHE 9 HD1 PHE 9 8.226 11.515 3.855 80 HD2 PHE 9 HD2 PHE 9 5.831 12.625 0.516 81 HE1 PHE 9 HE1 PHE 9 7.450 9.190 3.642 82 HE2 PHE 9 HE2 PHE 9 5.051 10.302 0.299 83 HZ PHE 9 HZ PHE 9 5.860 8.581 1.863 84 H GLU 10 H GLU 10 5.122 12.671 4.000 85 HA GLU 10 HA GLU 10 2.845 14.407 3.513 86 HB2 GLU 10 HB2 GLU 10 3.582 13.262 1.316 87 HB3 GLU 10 HB3 GLU 10 2.950 11.789 2.039 88 HG2 GLU 10 HG2 GLU 10 0.766 12.565 2.025 89 HG3 GLU 10 HG3 GLU 10 1.262 14.250 1.880 90 H VAL 11 H VAL 11 2.866 13.945 5.867 91 HA VAL 11 HA VAL 11 1.495 11.397 6.434 92 HB VAL 11 HB VAL 11 2.436 11.493 8.720 93 HG11 VAL 11 HG11 VAL 11 3.514 10.090 7.082 94 HG12 VAL 11 HG12 VAL 11 4.448 11.458 6.474 95 HG13 VAL 11 HG13 VAL 11 4.741 10.842 8.101 96 HG21 VAL 11 HG21 VAL 11 2.830 13.969 8.680 97 HG22 VAL 11 HG22 VAL 11 4.174 13.016 9.310 98 HG23 VAL 11 HG23 VAL 11 4.244 13.663 7.671 99 H20 28J 12 H 28J 12 -0.296 11.416 7.667 100 H21 28J 12 HA 28J 12 -1.897 13.831 7.658 101 H22 28J 12 HB 28J 12 -0.419 14.416 9.604 102 H23 28J 12 HG21 28J 12 -3.320 13.896 10.563 103 H24 28J 12 HG22 28J 12 -2.238 15.239 11.011 104 H25 28J 12 HG23 28J 12 -2.909 15.153 9.346 105 H26 28J 12 HG12 28J 12 -1.755 12.034 11.051 106 H27 28J 12 HG13 28J 12 -0.108 11.986 10.344 107 H28 28J 12 HD13 28J 12 -0.076 12.491 12.835 108 H29 28J 12 HD11 28J 12 0.677 13.788 11.857 109 H30 28J 12 HD12 28J 12 -0.979 14.020 12.516 110 H ALA 13 H ALA 13 -3.647 13.070 6.974 111 HA ALA 13 HA ALA 13 -4.799 10.688 8.274 112 HB1 ALA 13 HB1 ALA 13 -6.445 12.722 6.818 113 HB2 ALA 13 HB2 ALA 13 -6.932 11.584 8.075 114 HB3 ALA 13 HB3 ALA 13 -5.950 12.989 8.490 Start of MODEL 2 1 H1 4N3 1 H DVA 1 0.806 1.278 1.560 2 HA 4N3 1 HA DVA 1 3.648 1.855 1.172 3 HB 4N3 1 HB DVA 1 3.262 2.508 3.471 4 HG13 4N3 1 HG13 DVA 1 0.741 3.476 2.386 5 HG11 4N3 1 HG11 DVA 1 1.533 4.651 3.437 6 HG12 4N3 1 HG12 DVA 1 1.168 3.033 4.040 7 HG22 4N3 1 HG22 DVA 1 4.343 4.495 3.318 8 HG23 4N3 1 HG23 DVA 1 3.178 5.166 2.177 9 HG21 4N3 1 HG21 DVA 1 4.421 4.049 1.613 10 HD2 4N3 1 HD2 DVA 1 3.585 -0.422 3.615 11 HD1 4N3 1 HD1 DVA 1 2.145 0.527 4.052 12 HE1 4N3 1 HE1 DVA 1 0.758 -1.577 3.610 13 HE2 4N3 1 HE2 DVA 1 2.292 -2.468 3.472 14 HF2 4N3 1 HF2 DVA 1 1.250 -0.947 5.909 15 HF1 4N3 1 HF1 DVA 1 2.907 -1.588 5.782 16 HH1 4N3 1 HH1 DVA 1 1.622 -3.841 5.129 17 HH2 4N3 1 HH2 DVA 1 0.290 -3.075 6.028 18 HI1 4N3 1 HI1 DVA 1 1.900 -4.566 7.401 19 HI2 4N3 1 HI2 DVA 1 3.107 -3.277 7.175 20 HJ1 4N3 1 HJ1 DVA 1 0.361 -2.997 8.490 21 HJ2 4N3 1 HJ2 DVA 1 1.455 -1.635 8.148 22 HK3 4N3 1 HK3 DVA 1 3.212 -2.702 9.560 23 HK2 4N3 1 HK2 DVA 1 2.101 -4.046 9.918 24 HK1 4N3 1 HK1 DVA 1 1.727 -2.403 10.493 25 H1 4FO 2 H 4FO 2 4.098 3.277 -0.384 26 HA 4FO 2 HA 4FO 2 1.816 4.480 -1.983 27 HB2 4FO 2 HB2 4FO 2 3.253 3.323 -3.480 28 HB3 4FO 2 HB3 4FO 2 3.706 5.044 -3.609 29 HG3 4FO 2 HG3 4FO 2 5.698 4.435 -1.923 30 HG2 4FO 2 HG2 4FO 2 5.788 4.003 -3.668 31 HZ3 4FO 2 HZ3 4FO 2 6.423 2.042 -2.660 32 HZ2 4FO 2 HZ1 4FO 2 5.259 2.152 -1.383 33 HZ1 4FO 2 HZ2 4FO 2 4.787 1.778 -2.967 34 H GLY 3 H GLY 3 4.905 5.438 -0.411 35 HA2 GLY 3 HA2 GLY 3 3.901 8.215 -0.531 36 HA3 GLY 3 HA3 GLY 3 4.632 7.549 0.922 37 H DSN 4 H DSN 4 6.742 6.124 -0.341 38 HA DSN 4 HA DSN 4 8.292 8.258 -1.633 39 HB2 DSN 4 HB2 DSN 4 8.081 6.038 -2.792 40 HB3 DSN 4 HB3 DSN 4 8.978 5.316 -1.457 41 HG DSN 4 HG DSN 4 9.990 6.407 -3.585 42 H DTR 5 H DTR 5 7.767 8.152 1.236 43 HA DTR 5 HA DTR 5 10.552 8.187 2.137 44 HB2 DTR 5 HB2 DTR 5 10.258 6.769 3.923 45 HB3 DTR 5 HB3 DTR 5 9.149 6.031 2.771 46 HD1 DTR 5 HD1 DTR 5 6.546 7.556 3.059 47 HE1 DTR 5 HE1 DTR 5 5.231 7.652 5.270 48 HZ2 DTR 5 HZ2 DTR 5 5.734 7.299 8.025 49 HH2 DTR 5 HH2 DTR 5 7.581 6.758 9.552 50 HZ3 DTR 5 HZ3 DTR 5 9.834 6.337 8.711 51 HE3 DTR 5 HE3 DTR 5 10.334 6.438 6.304 52 H SER 6 H SER 6 10.441 9.026 4.604 53 HA SER 6 HA SER 6 8.413 11.060 4.975 54 HB2 SER 6 HB2 SER 6 9.352 11.384 7.149 55 HB3 SER 6 HB3 SER 6 9.364 9.646 6.853 56 HG SER 6 HG SER 6 11.622 10.194 6.008 57 H DAB 7 H DAB 7 9.176 12.003 2.860 58 HA DAB 7 HA DAB 7 11.523 13.904 3.136 59 HB2 DAB 7 HB2 DAB 7 11.002 14.481 0.728 60 HB3 DAB 7 HB3 DAB 7 9.625 13.347 0.782 61 HG2 DAB 7 HG2 DAB 7 11.907 12.635 -0.366 62 HG3 DAB 7 HG3 DAB 7 10.987 11.415 0.586 63 HD1 DAB 7 HZ3 DAB 7 12.536 11.898 2.480 64 HD2 DAB 7 HZ2 DAB 7 13.333 11.365 1.095 65 HZ1 DAB 7 HZ1 DAB 7 13.402 13.015 1.480 66 H1 4FO 8 H 4FO 8 8.012 13.779 3.162 67 HA 4FO 8 HA 4FO 8 7.848 16.818 3.243 68 HB2 4FO 8 HB2 4FO 8 5.859 16.410 4.900 69 HB3 4FO 8 HB3 4FO 8 6.516 14.762 5.088 70 HG3 4FO 8 HG3 4FO 8 8.763 15.895 5.897 71 HG2 4FO 8 HG2 4FO 8 7.326 15.909 6.980 72 HZ3 4FO 8 HZ3 4FO 8 6.879 18.174 6.518 73 HZ2 4FO 8 HZ1 4FO 8 8.597 18.099 6.728 74 HZ1 4FO 8 HZ2 4FO 8 7.907 18.205 5.183 75 H PHE 9 H PHE 9 5.469 14.121 3.335 76 HA PHE 9 HA PHE 9 4.165 15.415 1.036 77 HB2 PHE 9 HB2 PHE 9 3.622 13.247 0.099 78 HB3 PHE 9 HB3 PHE 9 5.363 13.352 0.341 79 HD1 PHE 9 HD1 PHE 9 6.281 12.342 2.538 80 HD2 PHE 9 HD2 PHE 9 2.455 11.428 0.912 81 HE1 PHE 9 HE1 PHE 9 6.227 10.259 3.846 82 HE2 PHE 9 HE2 PHE 9 2.394 9.344 2.218 83 HZ PHE 9 HZ PHE 9 4.281 8.757 3.688 84 H GLU 10 H GLU 10 3.580 15.785 3.810 85 HA GLU 10 HA GLU 10 1.785 15.919 5.202 86 HB2 GLU 10 HB2 GLU 10 0.170 14.864 2.877 87 HB3 GLU 10 HB3 GLU 10 -0.429 15.770 4.259 88 HG2 GLU 10 HG2 GLU 10 1.559 16.898 2.313 89 HG3 GLU 10 HG3 GLU 10 -0.185 17.046 2.102 90 H VAL 11 H VAL 11 3.219 13.839 5.818 91 HA VAL 11 HA VAL 11 1.552 11.437 5.809 92 HB VAL 11 HB VAL 11 3.891 11.109 5.237 93 HG11 VAL 11 HG11 VAL 11 5.401 11.397 7.472 94 HG12 VAL 11 HG12 VAL 11 5.300 12.590 6.175 95 HG13 VAL 11 HG13 VAL 11 4.307 12.772 7.622 96 HG21 VAL 11 HG21 VAL 11 2.474 9.561 6.886 97 HG22 VAL 11 HG22 VAL 11 4.125 9.172 6.400 98 HG23 VAL 11 HG23 VAL 11 3.822 9.942 7.958 99 H20 28J 12 H 28J 12 0.773 10.440 7.598 100 H21 28J 12 HA 28J 12 -0.015 12.182 9.799 101 H22 28J 12 HB 28J 12 2.447 11.446 10.375 102 H23 28J 12 HG21 28J 12 0.425 10.834 12.618 103 H24 28J 12 HG22 28J 12 1.947 11.757 12.693 104 H25 28J 12 HG23 28J 12 0.505 12.480 11.901 105 H26 28J 12 HG12 28J 12 0.963 8.891 11.281 106 H27 28J 12 HG13 28J 12 1.950 8.999 9.787 107 H28 28J 12 HD13 28J 12 3.999 9.080 10.954 108 H29 28J 12 HD11 28J 12 3.289 9.905 12.374 109 H30 28J 12 HD12 28J 12 3.017 8.143 12.142 110 H ALA 13 H ALA 13 -1.704 11.507 10.892 111 HA ALA 13 HA ALA 13 -2.650 8.837 10.964 112 HB1 ALA 13 HB1 ALA 13 -3.230 10.627 12.607 113 HB2 ALA 13 HB2 ALA 13 -4.279 11.337 11.379 114 HB3 ALA 13 HB3 ALA 13 -4.614 9.719 11.996 Start of MODEL 3 1 H1 4N3 1 H DVA 1 4.403 1.886 -2.218 2 HA 4N3 1 HA DVA 1 5.788 1.642 0.148 3 HB 4N3 1 HB DVA 1 3.771 2.495 1.269 4 HG13 4N3 1 HG13 DVA 1 4.159 5.219 0.176 5 HG11 4N3 1 HG11 DVA 1 2.690 4.414 0.727 6 HG12 4N3 1 HG12 DVA 1 3.355 4.042 -0.864 7 HG22 4N3 1 HG22 DVA 1 4.866 4.037 2.683 8 HG23 4N3 1 HG23 DVA 1 5.919 4.597 1.384 9 HG21 4N3 1 HG21 DVA 1 6.131 2.981 2.057 10 HD2 4N3 1 HD2 DVA 1 4.683 -0.610 -0.582 11 HD1 4N3 1 HD1 DVA 1 3.421 -0.548 0.671 12 HE1 4N3 1 HE1 DVA 1 2.641 -2.341 -0.613 13 HE2 4N3 1 HE2 DVA 1 1.809 -0.991 -1.421 14 HF2 4N3 1 HF2 DVA 1 3.248 -2.789 -2.818 15 HF1 4N3 1 HF1 DVA 1 4.581 -1.699 -2.367 16 HH1 4N3 1 HH1 DVA 1 3.791 -0.801 -4.424 17 HH2 4N3 1 HH2 DVA 1 3.013 0.221 -3.192 18 HI1 4N3 1 HI1 DVA 1 1.763 -2.138 -4.683 19 HI2 4N3 1 HI2 DVA 1 0.987 -1.302 -3.315 20 HJ1 4N3 1 HJ1 DVA 1 1.184 0.863 -4.603 21 HJ2 4N3 1 HJ2 DVA 1 0.142 -0.337 -5.403 22 HK3 4N3 1 HK3 DVA 1 3.060 0.281 -6.072 23 HK2 4N3 1 HK2 DVA 1 1.639 0.646 -7.079 24 HK1 4N3 1 HK1 DVA 1 2.123 -1.044 -6.802 25 H1 4FO 2 H 4FO 2 7.650 2.748 0.122 26 HA 4FO 2 HA 4FO 2 7.991 5.016 -1.887 27 HB2 4FO 2 HB2 4FO 2 9.180 3.037 -2.763 28 HB3 4FO 2 HB3 4FO 2 10.306 4.315 -2.230 29 HG3 4FO 2 HG3 4FO 2 10.719 1.650 -1.662 30 HG2 4FO 2 HG2 4FO 2 9.753 2.118 -0.217 31 HZ3 4FO 2 HZ3 4FO 2 11.351 3.992 0.158 32 HZ2 4FO 2 HZ1 4FO 2 12.084 2.427 0.260 33 HZ1 4FO 2 HZ2 4FO 2 12.293 3.404 -1.110 34 H GLY 3 H GLY 3 9.411 3.569 1.097 35 HA2 GLY 3 HA2 GLY 3 9.332 6.082 2.441 36 HA3 GLY 3 HA3 GLY 3 10.130 4.624 3.012 37 H DSN 4 H DSN 4 11.979 5.643 3.727 38 HA DSN 4 HA DSN 4 13.748 6.619 1.592 39 HB2 DSN 4 HB2 DSN 4 14.493 4.618 2.890 40 HB3 DSN 4 HB3 DSN 4 14.514 5.616 4.344 41 HG DSN 4 HG DSN 4 15.933 6.457 2.074 42 H DTR 5 H DTR 5 11.696 8.197 3.043 43 HA DTR 5 HA DTR 5 13.159 10.571 3.382 44 HB2 DTR 5 HB2 DTR 5 13.396 10.853 5.653 45 HB3 DTR 5 HB3 DTR 5 13.639 9.112 5.537 46 HD1 DTR 5 HD1 DTR 5 10.854 7.907 5.583 47 HE1 DTR 5 HE1 DTR 5 9.247 8.213 7.569 48 HZ2 DTR 5 HZ2 DTR 5 8.890 10.005 9.721 49 HH2 DTR 5 HH2 DTR 5 9.899 12.030 10.677 50 HZ3 DTR 5 HZ3 DTR 5 11.858 13.069 9.656 51 HE3 DTR 5 HE3 DTR 5 12.892 12.123 7.633 52 H SER 6 H SER 6 11.667 12.193 4.787 53 HA SER 6 HA SER 6 8.844 11.660 4.450 54 HB2 SER 6 HB2 SER 6 8.469 13.694 5.625 55 HB3 SER 6 HB3 SER 6 9.864 12.945 6.401 56 HG SER 6 HG SER 6 9.928 15.302 5.763 57 H DAB 7 H DAB 7 8.248 11.591 2.386 58 HA DAB 7 HA DAB 7 8.722 14.055 0.649 59 HB2 DAB 7 HB2 DAB 7 8.618 12.720 -1.317 60 HB3 DAB 7 HB3 DAB 7 7.798 11.383 -0.466 61 HG2 DAB 7 HG2 DAB 7 9.830 10.544 0.495 62 HG3 DAB 7 HG3 DAB 7 10.783 12.013 0.083 63 HD1 DAB 7 HZ3 DAB 7 9.705 10.975 -2.334 64 HD2 DAB 7 HZ2 DAB 7 11.307 10.997 -1.812 65 HZ1 DAB 7 HZ1 DAB 7 10.359 9.641 -1.444 66 H1 4FO 8 H 4FO 8 6.401 11.800 2.038 67 HA 4FO 8 HA 4FO 8 4.094 13.260 0.697 68 HB2 4FO 8 HB2 4FO 8 2.798 13.104 2.841 69 HB3 4FO 8 HB3 4FO 8 4.222 12.386 3.640 70 HG3 4FO 8 HG3 4FO 8 4.872 15.086 2.505 71 HG2 4FO 8 HG2 4FO 8 5.135 14.388 4.143 72 HZ3 4FO 8 HZ3 4FO 8 2.329 14.994 3.595 73 HZ2 4FO 8 HZ1 4FO 8 3.324 15.379 4.959 74 HZ1 4FO 8 HZ2 4FO 8 3.356 16.329 3.556 75 H PHE 9 H PHE 9 4.361 10.533 3.023 76 HA PHE 9 HA PHE 9 2.708 8.981 1.160 77 HB2 PHE 9 HB2 PHE 9 4.078 6.986 1.533 78 HB3 PHE 9 HB3 PHE 9 5.042 8.279 0.827 79 HD1 PHE 9 HD1 PHE 9 6.411 9.726 2.465 80 HD2 PHE 9 HD2 PHE 9 4.809 5.906 3.441 81 HE1 PHE 9 HE1 PHE 9 8.038 9.517 4.298 82 HE2 PHE 9 HE2 PHE 9 6.433 5.691 5.277 83 HZ PHE 9 HZ PHE 9 8.049 7.498 5.708 84 H GLU 10 H GLU 10 3.994 9.342 4.430 85 HA GLU 10 HA GLU 10 1.442 8.474 5.512 86 HB2 GLU 10 HB2 GLU 10 2.703 6.381 5.351 87 HB3 GLU 10 HB3 GLU 10 4.034 7.101 6.246 88 HG2 GLU 10 HG2 GLU 10 2.323 7.471 8.115 89 HG3 GLU 10 HG3 GLU 10 1.316 6.326 7.230 90 H VAL 11 H VAL 11 1.431 10.747 6.047 91 HA VAL 11 HA VAL 11 3.053 11.341 8.436 92 HB VAL 11 HB VAL 11 2.933 13.739 7.812 93 HG11 VAL 11 HG11 VAL 11 4.955 12.585 7.312 94 HG12 VAL 11 HG12 VAL 11 4.250 11.852 5.869 95 HG13 VAL 11 HG13 VAL 11 4.565 13.587 5.914 96 HG21 VAL 11 HG21 VAL 11 1.889 14.527 5.967 97 HG22 VAL 11 HG22 VAL 11 2.268 13.097 5.007 98 HG23 VAL 11 HG23 VAL 11 0.929 13.060 6.155 99 H20 28J 12 H 28J 12 0.291 10.212 7.914 100 H21 28J 12 HA 28J 12 -1.716 12.204 8.589 101 H22 28J 12 HB 28J 12 -0.439 12.099 10.790 102 H23 28J 12 HG21 28J 12 -3.326 11.065 11.167 103 H24 28J 12 HG22 28J 12 -2.451 12.302 12.103 104 H25 28J 12 HG23 28J 12 -3.001 12.673 10.433 105 H26 28J 12 HG12 28J 12 -1.173 9.966 12.212 106 H27 28J 12 HG13 28J 12 -1.364 9.184 10.609 107 H28 28J 12 HD13 28J 12 1.041 9.248 12.031 108 H29 28J 12 HD11 28J 12 0.905 9.004 10.263 109 H30 28J 12 HD12 28J 12 1.256 10.645 10.910 110 H ALA 13 H ALA 13 -3.777 11.445 8.699 111 HA ALA 13 HA ALA 13 -4.253 9.194 7.041 112 HB1 ALA 13 HB1 ALA 13 -4.094 7.654 8.692 113 HB2 ALA 13 HB2 ALA 13 -4.452 8.820 9.966 114 HB3 ALA 13 HB3 ALA 13 -5.760 8.153 8.988 Start of MODEL 4 1 H1 4N3 1 H DVA 1 1.096 2.788 0.943 2 HA 4N3 1 HA DVA 1 3.479 4.072 1.480 3 HB 4N3 1 HB DVA 1 1.358 5.097 2.027 4 HG13 4N3 1 HG13 DVA 1 0.741 4.514 -0.689 5 HG11 4N3 1 HG11 DVA 1 0.556 6.249 -0.432 6 HG12 4N3 1 HG12 DVA 1 -0.327 5.109 0.584 7 HG22 4N3 1 HG22 DVA 1 2.150 7.197 1.869 8 HG23 4N3 1 HG23 DVA 1 2.293 7.118 0.113 9 HG21 4N3 1 HG21 DVA 1 3.552 6.422 1.133 10 HD2 4N3 1 HD2 DVA 1 2.239 -0.366 0.704 11 HD1 4N3 1 HD1 DVA 1 0.789 0.658 0.585 12 HE1 4N3 1 HE1 DVA 1 0.713 -0.486 -1.468 13 HE2 4N3 1 HE2 DVA 1 1.599 0.988 -1.925 14 HF2 4N3 1 HF2 DVA 1 3.754 -0.345 -1.351 15 HF1 4N3 1 HF1 DVA 1 2.894 -0.804 -2.840 16 HH1 4N3 1 HH1 DVA 1 2.272 -2.169 -0.198 17 HH2 4N3 1 HH2 DVA 1 3.632 -2.713 -1.208 18 HI1 4N3 1 HI1 DVA 1 0.672 -2.625 -1.943 19 HI2 4N3 1 HI2 DVA 1 1.956 -2.830 -3.159 20 HJ1 4N3 1 HJ1 DVA 1 0.822 -4.965 -2.045 21 HJ2 4N3 1 HJ2 DVA 1 1.948 -4.610 -0.713 22 HK3 4N3 1 HK3 DVA 1 2.676 -6.177 -2.771 23 HK2 4N3 1 HK2 DVA 1 3.835 -5.068 -2.000 24 HK1 4N3 1 HK1 DVA 1 3.039 -4.605 -3.524 25 H1 4FO 2 H 4FO 2 5.181 4.538 0.337 26 HA 4FO 2 HA 4FO 2 4.921 5.106 -2.649 27 HB2 4FO 2 HB2 4FO 2 6.147 2.961 -2.281 28 HB3 4FO 2 HB3 4FO 2 7.151 4.251 -2.995 29 HG3 4FO 2 HG3 4FO 2 7.345 3.696 0.038 30 HG2 4FO 2 HG2 4FO 2 8.508 4.503 -1.073 31 HZ3 4FO 2 HZ3 4FO 2 8.030 1.592 -0.744 32 HZ2 4FO 2 HZ1 4FO 2 8.622 2.205 -2.251 33 HZ1 4FO 2 HZ2 4FO 2 9.458 2.484 -0.803 34 H GLY 3 H GLY 3 6.753 5.867 0.345 35 HA2 GLY 3 HA2 GLY 3 7.782 8.273 -0.959 36 HA3 GLY 3 HA3 GLY 3 6.704 8.504 0.410 37 H DSN 4 H DSN 4 9.338 6.186 -0.191 38 HA DSN 4 HA DSN 4 11.058 7.435 1.737 39 HB2 DSN 4 HB2 DSN 4 11.458 4.651 0.672 40 HB3 DSN 4 HB3 DSN 4 12.672 5.851 1.117 41 HG DSN 4 HG DSN 4 12.260 6.961 -0.735 42 H DTR 5 H DTR 5 9.146 7.238 3.338 43 HA DTR 5 HA DTR 5 9.889 5.392 5.335 44 HB2 DTR 5 HB2 DTR 5 8.242 3.770 5.298 45 HB3 DTR 5 HB3 DTR 5 8.509 4.014 3.574 46 HD1 DTR 5 HD1 DTR 5 6.746 6.415 2.871 47 HE1 DTR 5 HE1 DTR 5 4.185 6.342 3.114 48 HZ2 DTR 5 HZ2 DTR 5 2.256 4.864 4.549 49 HH2 DTR 5 HH2 DTR 5 2.112 3.028 6.175 50 HZ3 DTR 5 HZ3 DTR 5 4.121 1.920 7.013 51 HE3 DTR 5 HE3 DTR 5 6.360 2.604 6.256 52 H SER 6 H SER 6 7.823 5.253 6.982 53 HA SER 6 HA SER 6 6.292 7.686 7.068 54 HB2 SER 6 HB2 SER 6 5.152 6.744 8.861 55 HB3 SER 6 HB3 SER 6 5.681 5.307 7.987 56 HG SER 6 HG SER 6 6.642 4.766 9.764 57 H DAB 7 H DAB 7 7.158 9.540 7.570 58 HA DAB 7 HA DAB 7 8.477 9.953 10.191 59 HB2 DAB 7 HB2 DAB 7 10.438 11.270 9.022 60 HB3 DAB 7 HB3 DAB 7 10.019 10.322 7.570 61 HG2 DAB 7 HG2 DAB 7 10.845 8.304 8.418 62 HG3 DAB 7 HG3 DAB 7 10.685 8.776 10.147 63 HD1 DAB 7 HZ3 DAB 7 12.897 9.241 9.983 64 HD2 DAB 7 HZ2 DAB 7 12.871 9.063 8.308 65 HZ1 DAB 7 HZ1 DAB 7 12.511 10.585 8.961 66 H1 4FO 8 H 4FO 8 6.084 10.733 8.595 67 HA 4FO 8 HA 4FO 8 5.875 13.570 9.310 68 HB2 4FO 8 HB2 4FO 8 3.776 13.457 7.798 69 HB3 4FO 8 HB3 4FO 8 4.222 11.764 7.455 70 HG3 4FO 8 HG3 4FO 8 4.073 11.470 10.151 71 HG2 4FO 8 HG2 4FO 8 2.626 11.420 9.082 72 HZ3 4FO 8 HZ3 4FO 8 1.752 13.133 10.160 73 HZ2 4FO 8 HZ1 4FO 8 3.132 13.238 11.200 74 HZ1 4FO 8 HZ2 4FO 8 3.063 14.107 9.746 75 H PHE 9 H PHE 9 5.372 12.407 5.970 76 HA PHE 9 HA PHE 9 7.193 14.544 5.085 77 HB2 PHE 9 HB2 PHE 9 7.152 13.207 2.886 78 HB3 PHE 9 HB3 PHE 9 8.051 12.528 4.238 79 HD1 PHE 9 HD1 PHE 9 7.145 10.620 5.495 80 HD2 PHE 9 HD2 PHE 9 5.219 12.130 2.013 81 HE1 PHE 9 HE1 PHE 9 5.841 8.541 5.319 82 HE2 PHE 9 HE2 PHE 9 3.911 10.054 1.832 83 HZ PHE 9 HZ PHE 9 4.221 8.256 3.487 84 H GLU 10 H GLU 10 5.076 15.779 5.655 85 HA GLU 10 HA GLU 10 3.281 16.993 4.957 86 HB2 GLU 10 HB2 GLU 10 4.660 16.469 2.326 87 HB3 GLU 10 HB3 GLU 10 3.255 17.515 2.470 88 HG2 GLU 10 HG2 GLU 10 5.134 18.926 2.497 89 HG3 GLU 10 HG3 GLU 10 4.558 18.846 4.161 90 H VAL 11 H VAL 11 2.658 14.369 5.491 91 HA VAL 11 HA VAL 11 1.161 13.195 3.340 92 HB VAL 11 HB VAL 11 0.387 11.576 5.013 93 HG11 VAL 11 HG11 VAL 11 2.418 10.958 4.044 94 HG12 VAL 11 HG12 VAL 11 3.312 12.225 4.886 95 HG13 VAL 11 HG13 VAL 11 2.721 10.822 5.776 96 HG21 VAL 11 HG21 VAL 11 1.644 11.883 7.317 97 HG22 VAL 11 HG22 VAL 11 1.525 13.588 6.884 98 HG23 VAL 11 HG23 VAL 11 0.064 12.610 7.026 99 H20 28J 12 H 28J 12 -0.807 13.629 2.717 100 H21 28J 12 HA 28J 12 -3.084 14.328 2.735 101 H22 28J 12 HB 28J 12 -3.320 16.668 3.024 102 H23 28J 12 HG21 28J 12 -2.434 16.663 5.478 103 H24 28J 12 HG22 28J 12 -0.788 16.800 4.811 104 H25 28J 12 HG23 28J 12 -1.989 18.098 4.492 105 H26 28J 12 HG12 28J 12 -0.369 16.063 2.326 106 H27 28J 12 HG13 28J 12 -1.773 16.038 1.211 107 H28 28J 12 HD13 28J 12 -0.195 18.402 2.206 108 H29 28J 12 HD11 28J 12 -1.147 18.190 0.705 109 H30 28J 12 HD12 28J 12 -1.984 18.637 2.232 110 H ALA 13 H ALA 13 -4.548 15.881 4.390 111 HA ALA 13 HA ALA 13 -4.543 14.738 7.044 112 HB1 ALA 13 HB1 ALA 13 -6.213 16.266 7.576 113 HB2 ALA 13 HB2 ALA 13 -5.248 17.124 6.373 114 HB3 ALA 13 HB3 ALA 13 -6.777 16.379 5.909 Start of MODEL 5 1 H1 4N3 1 H DVA 1 0.871 2.164 -1.197 2 HA 4N3 1 HA DVA 1 3.302 1.995 0.417 3 HB 4N3 1 HB DVA 1 1.200 1.372 1.501 4 HG13 4N3 1 HG13 DVA 1 0.122 4.067 1.732 5 HG11 4N3 1 HG11 DVA 1 -0.693 2.548 1.361 6 HG12 4N3 1 HG12 DVA 1 0.106 3.456 0.076 7 HG22 4N3 1 HG22 DVA 1 1.571 2.490 3.521 8 HG23 4N3 1 HG23 DVA 1 2.057 3.980 2.713 9 HG21 4N3 1 HG21 DVA 1 3.125 2.578 2.693 10 HD2 4N3 1 HD2 DVA 1 1.214 -0.075 -2.765 11 HD1 4N3 1 HD1 DVA 1 2.932 -0.536 -2.836 12 HE1 4N3 1 HE1 DVA 1 1.308 -0.305 -0.253 13 HE2 4N3 1 HE2 DVA 1 1.627 -1.833 -1.106 14 HF2 4N3 1 HF2 DVA 1 3.789 0.063 -0.062 15 HF1 4N3 1 HF1 DVA 1 4.055 -1.525 -0.822 16 HH1 4N3 1 HH1 DVA 1 2.830 -2.633 1.020 17 HH2 4N3 1 HH2 DVA 1 2.496 -1.053 1.767 18 HI1 4N3 1 HI1 DVA 1 5.170 -0.819 1.585 19 HI2 4N3 1 HI2 DVA 1 4.405 -1.647 2.964 20 HJ1 4N3 1 HJ1 DVA 1 5.133 -3.190 0.452 21 HJ2 4N3 1 HJ2 DVA 1 4.903 -3.798 2.109 22 HK3 4N3 1 HK3 DVA 1 7.333 -2.740 0.828 23 HK2 4N3 1 HK2 DVA 1 7.167 -3.684 2.327 24 HK1 4N3 1 HK1 DVA 1 6.974 -1.915 2.364 25 H1 4FO 2 H 4FO 2 4.706 3.558 0.491 26 HA 4FO 2 HA 4FO 2 3.882 6.419 -0.168 27 HB2 4FO 2 HB2 4FO 2 5.757 5.225 -1.563 28 HB3 4FO 2 HB3 4FO 2 6.015 6.872 -0.926 29 HG3 4FO 2 HG3 4FO 2 7.231 4.317 0.362 30 HG2 4FO 2 HG2 4FO 2 7.469 6.021 0.891 31 HZ3 4FO 2 HZ3 4FO 2 8.985 6.405 -0.688 32 HZ2 4FO 2 HZ1 4FO 2 9.035 4.694 -0.953 33 HZ1 4FO 2 HZ2 4FO 2 8.054 5.700 -1.902 34 H GLY 3 H GLY 3 4.814 4.318 2.385 35 HA2 GLY 3 HA2 GLY 3 5.600 6.639 4.027 36 HA3 GLY 3 HA3 GLY 3 4.339 5.542 4.571 37 H DSN 4 H DSN 4 7.350 4.691 2.930 38 HA DSN 4 HA DSN 4 9.100 3.372 3.542 39 HB2 DSN 4 HB2 DSN 4 7.004 1.891 4.123 40 HB3 DSN 4 HB3 DSN 4 7.501 2.196 5.788 41 HG DSN 4 HG DSN 4 8.618 0.567 3.907 42 H DTR 5 H DTR 5 8.430 5.961 4.981 43 HA DTR 5 HA DTR 5 10.667 6.032 6.677 44 HB2 DTR 5 HB2 DTR 5 9.853 5.843 8.817 45 HB3 DTR 5 HB3 DTR 5 8.789 4.704 7.996 46 HD1 DTR 5 HD1 DTR 5 6.523 6.367 6.871 47 HE1 DTR 5 HE1 DTR 5 4.962 7.774 8.358 48 HZ2 DTR 5 HZ2 DTR 5 5.002 8.939 10.929 49 HH2 DTR 5 HH2 DTR 5 6.479 9.153 12.880 50 HZ3 DTR 5 HZ3 DTR 5 8.699 8.138 12.903 51 HE3 DTR 5 HE3 DTR 5 9.536 6.863 10.972 52 H SER 6 H SER 6 10.386 8.087 8.248 53 HA SER 6 HA SER 6 8.750 10.162 7.066 54 HB2 SER 6 HB2 SER 6 9.439 11.537 8.894 55 HB3 SER 6 HB3 SER 6 9.172 9.925 9.557 56 HG SER 6 HG SER 6 11.491 11.385 9.354 57 H DAB 7 H DAB 7 9.947 9.720 4.985 58 HA DAB 7 HA DAB 7 12.526 11.305 4.729 59 HB2 DAB 7 HB2 DAB 7 12.335 10.455 2.263 60 HB3 DAB 7 HB3 DAB 7 11.006 9.418 2.848 61 HG2 DAB 7 HG2 DAB 7 12.483 8.106 4.264 62 HG3 DAB 7 HG3 DAB 7 13.885 9.201 3.991 63 HD1 DAB 7 HZ3 DAB 7 13.749 8.518 1.568 64 HD2 DAB 7 HZ2 DAB 7 14.079 7.257 2.636 65 HZ1 DAB 7 HZ1 DAB 7 12.515 7.382 1.996 66 H1 4FO 8 H 4FO 8 9.867 12.469 5.336 67 HA 4FO 8 HA 4FO 8 9.858 14.815 3.621 68 HB2 4FO 8 HB2 4FO 8 7.908 15.499 4.784 69 HB3 4FO 8 HB3 4FO 8 7.323 13.823 4.962 70 HG3 4FO 8 HG3 4FO 8 9.789 14.747 6.580 71 HG2 4FO 8 HG2 4FO 8 8.665 13.370 6.863 72 HZ3 4FO 8 HZ3 4FO 8 7.510 14.673 8.217 73 HZ2 4FO 8 HZ1 4FO 8 8.391 16.093 7.762 74 HZ1 4FO 8 HZ2 4FO 8 7.034 15.585 6.882 75 H PHE 9 H PHE 9 8.015 11.762 3.410 76 HA PHE 9 HA PHE 9 7.730 11.945 0.628 77 HB2 PHE 9 HB2 PHE 9 6.236 10.059 0.805 78 HB3 PHE 9 HB3 PHE 9 7.543 9.844 1.964 79 HD1 PHE 9 HD1 PHE 9 7.112 10.390 4.385 80 HD2 PHE 9 HD2 PHE 9 4.001 10.093 1.494 81 HE1 PHE 9 HE1 PHE 9 5.465 10.106 6.191 82 HE2 PHE 9 HE2 PHE 9 2.350 9.810 3.296 83 HZ PHE 9 HZ PHE 9 3.080 9.816 5.648 84 H GLU 10 H GLU 10 5.109 11.428 0.010 85 HA GLU 10 HA GLU 10 4.004 14.076 0.027 86 HB2 GLU 10 HB2 GLU 10 3.041 11.453 -1.109 87 HB3 GLU 10 HB3 GLU 10 2.116 12.942 -1.241 88 HG2 GLU 10 HG2 GLU 10 4.940 12.699 -2.225 89 HG3 GLU 10 HG3 GLU 10 3.541 12.315 -3.226 90 H VAL 11 H VAL 11 4.037 13.754 2.558 91 HA VAL 11 HA VAL 11 2.042 12.276 3.840 92 HB VAL 11 HB VAL 11 2.357 13.706 5.752 93 HG11 VAL 11 HG11 VAL 11 4.261 12.595 6.023 94 HG12 VAL 11 HG12 VAL 11 4.532 12.541 4.280 95 HG13 VAL 11 HG13 VAL 11 5.097 13.923 5.218 96 HG21 VAL 11 HG21 VAL 11 3.252 15.641 3.701 97 HG22 VAL 11 HG22 VAL 11 2.339 15.904 5.187 98 HG23 VAL 11 HG23 VAL 11 4.087 15.682 5.254 99 H20 28J 12 H 28J 12 -0.054 12.508 4.168 100 H21 28J 12 HA 28J 12 -1.506 14.544 2.560 101 H22 28J 12 HB 28J 12 -1.178 15.800 4.661 102 H23 28J 12 HG21 28J 12 -3.311 16.147 3.390 103 H24 28J 12 HG22 28J 12 -4.091 14.795 4.249 104 H25 28J 12 HG23 28J 12 -3.623 16.274 5.156 105 H26 28J 12 HG12 28J 12 -2.636 14.741 6.699 106 H27 28J 12 HG13 28J 12 -2.173 13.205 5.899 107 H28 28J 12 HD13 28J 12 -0.575 14.148 7.792 108 H29 28J 12 HD11 28J 12 0.161 13.523 6.285 109 H30 28J 12 HD12 28J 12 -0.002 15.297 6.525 110 H ALA 13 H ALA 13 -3.574 14.060 2.090 111 HA ALA 13 HA ALA 13 -4.489 11.373 2.867 112 HB1 ALA 13 HB1 ALA 13 -6.357 12.504 3.353 113 HB2 ALA 13 HB2 ALA 13 -5.865 13.909 2.406 114 HB3 ALA 13 HB3 ALA 13 -6.624 12.530 1.609 Start of MODEL 6 1 H1 4N3 1 H DVA 1 3.198 0.548 3.203 2 HA 4N3 1 HA DVA 1 5.929 0.776 2.328 3 HB 4N3 1 HB DVA 1 5.260 0.771 4.736 4 HG13 4N3 1 HG13 DVA 1 3.310 2.424 4.170 5 HG11 4N3 1 HG11 DVA 1 4.537 3.654 4.477 6 HG12 4N3 1 HG12 DVA 1 4.115 2.495 5.739 7 HG22 4N3 1 HG22 DVA 1 7.387 1.513 4.685 8 HG23 4N3 1 HG23 DVA 1 6.657 3.058 5.118 9 HG21 4N3 1 HG21 DVA 1 7.048 2.709 3.434 10 HD2 4N3 1 HD2 DVA 1 1.762 -1.123 1.697 11 HD1 4N3 1 HD1 DVA 1 1.690 0.514 1.004 12 HE1 4N3 1 HE1 DVA 1 3.042 -1.706 -0.553 13 HE2 4N3 1 HE2 DVA 1 1.266 -1.594 -0.553 14 HF2 4N3 1 HF2 DVA 1 1.791 0.992 -1.061 15 HF1 4N3 1 HF1 DVA 1 1.747 -0.213 -2.371 16 HH1 4N3 1 HH1 DVA 1 4.316 -0.525 -1.751 17 HH2 4N3 1 HH2 DVA 1 4.134 1.106 -1.062 18 HI1 4N3 1 HI1 DVA 1 2.931 1.573 -3.418 19 HI2 4N3 1 HI2 DVA 1 4.701 1.667 -3.254 20 HJ1 4N3 1 HJ1 DVA 1 3.579 0.198 -5.192 21 HJ2 4N3 1 HJ2 DVA 1 3.460 -1.010 -3.889 22 HK3 4N3 1 HK3 DVA 1 5.667 -1.485 -4.090 23 HK2 4N3 1 HK2 DVA 1 6.084 0.221 -3.803 24 HK1 4N3 1 HK1 DVA 1 5.764 -0.351 -5.458 25 H1 4FO 2 H 4FO 2 6.909 2.358 1.268 26 HA 4FO 2 HA 4FO 2 5.282 4.595 0.055 27 HB2 4FO 2 HB2 4FO 2 6.704 3.534 -1.565 28 HB3 4FO 2 HB3 4FO 2 7.435 5.108 -1.150 29 HG3 4FO 2 HG3 4FO 2 8.493 2.311 -0.335 30 HG2 4FO 2 HG2 4FO 2 9.056 3.846 0.418 31 HZ3 4FO 2 HZ3 4FO 2 9.306 4.478 -2.196 32 HZ2 4FO 2 HZ1 4FO 2 10.562 3.756 -1.248 33 HZ1 4FO 2 HZ2 4FO 2 9.576 2.816 -2.258 34 H GLY 3 H GLY 3 8.108 4.163 2.224 35 HA2 GLY 3 HA2 GLY 3 7.934 7.050 2.800 36 HA3 GLY 3 HA3 GLY 3 7.922 5.880 4.110 37 H DSN 4 H DSN 4 9.806 7.009 4.906 38 HA DSN 4 HA DSN 4 12.261 6.239 3.467 39 HB2 DSN 4 HB2 DSN 4 13.348 5.971 5.654 40 HB3 DSN 4 HB3 DSN 4 11.938 4.920 5.521 41 HG DSN 4 HG DSN 4 12.206 6.209 7.527 42 H DTR 5 H DTR 5 10.619 8.681 5.362 43 HA DTR 5 HA DTR 5 12.767 10.580 4.679 44 HB2 DTR 5 HB2 DTR 5 12.633 11.584 6.739 45 HB3 DTR 5 HB3 DTR 5 12.195 9.939 7.191 46 HD1 DTR 5 HD1 DTR 5 9.223 9.708 6.693 47 HE1 DTR 5 HE1 DTR 5 7.491 11.204 7.871 48 HZ2 DTR 5 HZ2 DTR 5 7.424 13.709 9.171 49 HH2 DTR 5 HH2 DTR 5 8.917 15.566 9.769 50 HZ3 DTR 5 HZ3 DTR 5 11.287 15.521 9.182 51 HE3 DTR 5 HE3 DTR 5 12.263 13.614 7.972 52 H SER 6 H SER 6 11.735 12.950 5.010 53 HA SER 6 HA SER 6 9.054 13.112 3.906 54 HB2 SER 6 HB2 SER 6 9.240 14.813 5.430 55 HB3 SER 6 HB3 SER 6 10.970 15.017 5.152 56 HG SER 6 HG SER 6 8.851 16.280 3.979 57 H DAB 7 H DAB 7 9.265 12.274 1.864 58 HA DAB 7 HA DAB 7 10.780 13.995 -0.151 59 HB2 DAB 7 HB2 DAB 7 10.509 11.905 -1.680 60 HB3 DAB 7 HB3 DAB 7 10.016 11.022 -0.211 61 HG2 DAB 7 HG2 DAB 7 12.257 11.433 0.833 62 HG3 DAB 7 HG3 DAB 7 12.825 12.281 -0.649 63 HD1 DAB 7 HZ3 DAB 7 12.210 10.059 -1.831 64 HD2 DAB 7 HZ2 DAB 7 13.567 10.092 -0.833 65 HZ1 DAB 7 HZ1 DAB 7 12.149 9.377 -0.240 66 H1 4FO 8 H 4FO 8 7.762 13.179 1.112 67 HA 4FO 8 HA 4FO 8 6.312 14.077 -1.417 68 HB2 4FO 8 HB2 4FO 8 4.549 14.988 -0.013 69 HB3 4FO 8 HB3 4FO 8 5.214 14.187 1.436 70 HG3 4FO 8 HG3 4FO 8 5.547 16.892 0.904 71 HG2 4FO 8 HG2 4FO 8 7.043 16.223 0.161 72 HZ3 4FO 8 HZ3 4FO 8 7.950 15.791 2.141 73 HZ2 4FO 8 HZ1 4FO 8 6.687 16.738 2.853 74 HZ1 4FO 8 HZ2 4FO 8 6.556 15.052 2.732 75 H PHE 9 H PHE 9 5.389 12.263 1.552 76 HA PHE 9 HA PHE 9 4.234 10.236 -0.249 77 HB2 PHE 9 HB2 PHE 9 4.639 8.572 1.493 78 HB3 PHE 9 HB3 PHE 9 6.142 9.378 1.057 79 HD1 PHE 9 HD1 PHE 9 6.989 11.229 2.560 80 HD2 PHE 9 HD2 PHE 9 3.886 8.549 3.701 81 HE1 PHE 9 HE1 PHE 9 7.373 11.796 4.923 82 HE2 PHE 9 HE2 PHE 9 4.264 9.112 6.065 83 HZ PHE 9 HZ PHE 9 6.009 10.738 6.680 84 H GLU 10 H GLU 10 2.896 12.614 0.638 85 HA GLU 10 HA GLU 10 0.857 13.255 1.417 86 HB2 GLU 10 HB2 GLU 10 0.258 10.334 1.866 87 HB3 GLU 10 HB3 GLU 10 -0.887 11.637 1.579 88 HG2 GLU 10 HG2 GLU 10 0.224 11.891 -0.696 89 HG3 GLU 10 HG3 GLU 10 0.982 10.335 -0.368 90 H VAL 11 H VAL 11 2.458 13.884 3.229 91 HA VAL 11 HA VAL 11 2.321 12.433 5.686 92 HB VAL 11 HB VAL 11 3.334 14.492 6.680 93 HG11 VAL 11 HG11 VAL 11 4.935 12.960 6.050 94 HG12 VAL 11 HG12 VAL 11 4.517 13.066 4.339 95 HG13 VAL 11 HG13 VAL 11 5.417 14.373 5.111 96 HG21 VAL 11 HG21 VAL 11 3.151 16.445 5.642 97 HG22 VAL 11 HG22 VAL 11 4.088 15.817 4.287 98 HG23 VAL 11 HG23 VAL 11 2.331 15.661 4.292 99 H20 28J 12 H 28J 12 0.516 12.201 6.765 100 H21 28J 12 HA 28J 12 -1.626 14.299 6.658 101 H22 28J 12 HB 28J 12 -1.931 14.507 9.029 102 H23 28J 12 HG21 28J 12 -0.593 11.945 9.204 103 H24 28J 12 HG22 28J 12 0.431 13.086 10.112 104 H25 28J 12 HG23 28J 12 -1.303 12.908 10.545 105 H26 28J 12 HG12 28J 12 1.087 14.798 8.408 106 H27 28J 12 HG13 28J 12 -0.196 15.958 7.934 107 H28 28J 12 HD13 28J 12 -0.463 15.497 10.820 108 H29 28J 12 HD11 28J 12 1.255 15.835 10.451 109 H30 28J 12 HD12 28J 12 -0.009 17.010 9.948 110 H ALA 13 H ALA 13 -3.572 13.515 7.926 111 HA ALA 13 HA ALA 13 -3.941 10.631 7.763 112 HB1 ALA 13 HB1 ALA 13 -4.802 11.892 9.706 113 HB2 ALA 13 HB2 ALA 13 -5.905 12.749 8.628 114 HB3 ALA 13 HB3 ALA 13 -6.062 11.006 8.847 Start of MODEL 7 1 H1 4N3 1 H DVA 1 0.457 1.180 3.351 2 HA 4N3 1 HA DVA 1 3.054 1.256 4.503 3 HB 4N3 1 HB DVA 1 1.123 2.615 5.309 4 HG13 4N3 1 HG13 DVA 1 0.513 4.652 4.175 5 HG11 4N3 1 HG11 DVA 1 0.314 3.292 3.069 6 HG12 4N3 1 HG12 DVA 1 1.715 4.354 2.917 7 HG22 4N3 1 HG22 DVA 1 2.459 4.321 6.119 8 HG23 4N3 1 HG23 DVA 1 3.338 4.495 4.601 9 HG21 4N3 1 HG21 DVA 1 3.652 3.112 5.648 10 HD2 4N3 1 HD2 DVA 1 1.841 -1.610 4.573 11 HD1 4N3 1 HD1 DVA 1 0.179 -1.358 3.988 12 HE1 4N3 1 HE1 DVA 1 0.475 -2.851 2.156 13 HE2 4N3 1 HE2 DVA 1 2.249 -2.784 2.274 14 HF2 4N3 1 HF2 DVA 1 0.273 -4.325 3.962 15 HF1 4N3 1 HF1 DVA 1 1.790 -3.774 4.715 16 HH1 4N3 1 HH1 DVA 1 1.952 -5.112 2.018 17 HH2 4N3 1 HH2 DVA 1 1.645 -6.136 3.441 18 HI1 4N3 1 HI1 DVA 1 3.985 -4.202 3.066 19 HI2 4N3 1 HI2 DVA 1 3.654 -5.111 4.560 20 HJ1 4N3 1 HJ1 DVA 1 5.341 -6.101 2.767 21 HJ2 4N3 1 HJ2 DVA 1 3.852 -6.593 1.927 22 HK3 4N3 1 HK3 DVA 1 3.105 -7.883 3.837 23 HK2 4N3 1 HK2 DVA 1 4.395 -7.217 4.867 24 HK1 4N3 1 HK1 DVA 1 4.801 -8.335 3.542 25 H1 4FO 2 H 4FO 2 4.831 2.532 3.960 26 HA 4FO 2 HA 4FO 2 4.968 3.663 1.148 27 HB2 4FO 2 HB2 4FO 2 6.052 1.292 1.316 28 HB3 4FO 2 HB3 4FO 2 6.973 2.641 0.599 29 HG3 4FO 2 HG3 4FO 2 7.905 0.851 2.635 30 HG2 4FO 2 HG2 4FO 2 7.579 2.403 3.486 31 HZ3 4FO 2 HZ3 4FO 2 9.025 2.698 0.945 32 HZ2 4FO 2 HZ1 4FO 2 9.284 3.438 2.489 33 HZ1 4FO 2 HZ2 4FO 2 9.837 1.868 2.166 34 H GLY 3 H GLY 3 7.633 4.480 1.279 35 HA2 GLY 3 HA2 GLY 3 7.790 6.945 1.992 36 HA3 GLY 3 HA3 GLY 3 7.671 6.276 3.613 37 H DSN 4 H DSN 4 9.436 5.292 4.542 38 HA DSN 4 HA DSN 4 11.933 5.404 2.978 39 HB2 DSN 4 HB2 DSN 4 11.229 3.101 3.612 40 HB3 DSN 4 HB3 DSN 4 11.316 3.573 5.309 41 HG DSN 4 HG DSN 4 13.244 2.561 4.031 42 H DTR 5 H DTR 5 10.665 7.519 4.593 43 HA DTR 5 HA DTR 5 12.992 8.406 5.969 44 HB2 DTR 5 HB2 DTR 5 12.402 8.222 8.194 45 HB3 DTR 5 HB3 DTR 5 11.728 6.726 7.553 46 HD1 DTR 5 HD1 DTR 5 8.989 7.531 6.463 47 HE1 DTR 5 HE1 DTR 5 7.135 8.466 7.985 48 HZ2 DTR 5 HZ2 DTR 5 6.926 9.734 10.498 49 HH2 DTR 5 HH2 DTR 5 8.349 10.511 12.343 50 HZ3 DTR 5 HZ3 DTR 5 10.774 10.241 12.270 51 HE3 DTR 5 HE3 DTR 5 11.879 9.179 10.345 52 H SER 6 H SER 6 12.188 10.403 7.483 53 HA SER 6 HA SER 6 9.948 11.829 6.368 54 HB2 SER 6 HB2 SER 6 10.271 13.389 8.064 55 HB3 SER 6 HB3 SER 6 10.916 11.922 8.800 56 HG SER 6 HG SER 6 12.169 14.230 8.299 57 H DAB 7 H DAB 7 10.032 12.717 4.459 58 HA DAB 7 HA DAB 7 12.283 14.609 3.781 59 HB2 DAB 7 HB2 DAB 7 12.187 13.763 1.343 60 HB3 DAB 7 HB3 DAB 7 11.256 12.367 1.949 61 HG2 DAB 7 HG2 DAB 7 13.119 11.421 3.110 62 HG3 DAB 7 HG3 DAB 7 14.112 12.919 3.012 63 HD1 DAB 7 HZ3 DAB 7 14.764 11.133 1.400 64 HD2 DAB 7 HZ2 DAB 7 13.229 11.193 0.708 65 HZ1 DAB 7 HZ1 DAB 7 14.234 12.549 0.555 66 H1 4FO 8 H 4FO 8 9.325 14.548 4.612 67 HA 4FO 8 HA 4FO 8 8.359 16.834 3.046 68 HB2 4FO 8 HB2 4FO 8 6.170 16.405 4.216 69 HB3 4FO 8 HB3 4FO 8 6.805 14.843 4.797 70 HG3 4FO 8 HG3 4FO 8 8.570 16.119 6.189 71 HG2 4FO 8 HG2 4FO 8 6.850 16.362 6.659 72 HZ3 4FO 8 HZ3 4FO 8 6.790 18.513 5.745 73 HZ2 4FO 8 HZ1 4FO 8 8.347 18.436 6.498 74 HZ1 4FO 8 HZ2 4FO 8 8.177 18.275 4.819 75 H PHE 9 H PHE 9 6.720 13.644 3.253 76 HA PHE 9 HA PHE 9 6.015 14.007 0.419 77 HB2 PHE 9 HB2 PHE 9 6.293 11.636 0.018 78 HB3 PHE 9 HB3 PHE 9 7.787 12.281 0.690 79 HD1 PHE 9 HD1 PHE 9 8.152 11.999 3.213 80 HD2 PHE 9 HD2 PHE 9 5.270 9.796 0.985 81 HE1 PHE 9 HE1 PHE 9 8.093 10.292 4.983 82 HE2 PHE 9 HE2 PHE 9 5.206 8.086 2.753 83 HZ PHE 9 HZ PHE 9 6.618 8.333 4.755 84 H GLU 10 H GLU 10 4.514 14.694 2.799 85 HA GLU 10 HA GLU 10 2.376 14.581 3.568 86 HB2 GLU 10 HB2 GLU 10 2.006 14.371 1.016 87 HB3 GLU 10 HB3 GLU 10 1.712 12.669 1.347 88 HG2 GLU 10 HG2 GLU 10 0.016 13.551 3.088 89 HG3 GLU 10 HG3 GLU 10 0.121 15.055 2.176 90 H VAL 11 H VAL 11 3.877 13.143 5.085 91 HA VAL 11 HA VAL 11 2.869 10.398 5.207 92 HB VAL 11 HB VAL 11 5.317 10.805 5.419 93 HG11 VAL 11 HG11 VAL 11 6.274 11.972 7.164 94 HG12 VAL 11 HG12 VAL 11 4.842 12.946 6.826 95 HG13 VAL 11 HG13 VAL 11 4.845 11.823 8.187 96 HG21 VAL 11 HG21 VAL 11 4.750 9.715 8.058 97 HG22 VAL 11 HG22 VAL 11 3.714 9.042 6.799 98 HG23 VAL 11 HG23 VAL 11 5.468 8.942 6.645 99 H20 28J 12 H 28J 12 1.766 9.548 6.900 100 H21 28J 12 HA 28J 12 -0.126 11.289 8.222 101 H22 28J 12 HB 28J 12 1.670 11.933 9.723 102 H23 28J 12 HG21 28J 12 -0.542 11.660 10.812 103 H24 28J 12 HG22 28J 12 -0.295 9.909 11.022 104 H25 28J 12 HG23 28J 12 0.719 11.067 11.947 105 H26 28J 12 HG12 28J 12 3.140 9.903 9.236 106 H27 28J 12 HG13 28J 12 3.083 10.429 10.949 107 H28 28J 12 HD13 28J 12 2.450 8.322 11.596 108 H29 28J 12 HD11 28J 12 0.973 8.441 10.593 109 H30 28J 12 HD12 28J 12 2.485 7.788 9.873 110 H ALA 13 H ALA 13 -1.794 10.281 9.146 111 HA ALA 13 HA ALA 13 -1.858 7.457 9.600 112 HB1 ALA 13 HB1 ALA 13 -4.486 8.536 9.315 113 HB2 ALA 13 HB2 ALA 13 -3.657 7.999 10.777 114 HB3 ALA 13 HB3 ALA 13 -3.490 9.668 10.231 Start of MODEL 8 1 H1 4N3 1 H DVA 1 2.016 -1.157 4.484 2 HA 4N3 1 HA DVA 1 4.461 0.280 4.056 3 HB 4N3 1 HB DVA 1 3.855 -0.474 6.297 4 HG13 4N3 1 HG13 DVA 1 1.435 -0.275 6.124 5 HG11 4N3 1 HG11 DVA 1 1.570 1.483 6.079 6 HG12 4N3 1 HG12 DVA 1 2.034 0.600 7.535 7 HG22 4N3 1 HG22 DVA 1 4.327 1.586 7.509 8 HG23 4N3 1 HG23 DVA 1 3.888 2.536 6.089 9 HG21 4N3 1 HG21 DVA 1 5.304 1.486 6.044 10 HD2 4N3 1 HD2 DVA 1 0.811 -1.809 2.110 11 HD1 4N3 1 HD1 DVA 1 1.151 -0.097 1.765 12 HE1 4N3 1 HE1 DVA 1 2.403 -0.615 -0.185 13 HE2 4N3 1 HE2 DVA 1 2.664 -2.301 0.319 14 HF2 4N3 1 HF2 DVA 1 0.872 -1.801 -1.546 15 HF1 4N3 1 HF1 DVA 1 -0.148 -1.276 -0.184 16 HH1 4N3 1 HH1 DVA 1 -0.702 -3.549 -0.288 17 HH2 4N3 1 HH2 DVA 1 0.639 -3.590 0.880 18 HI1 4N3 1 HI1 DVA 1 2.121 -3.840 -1.328 19 HI2 4N3 1 HI2 DVA 1 1.322 -5.261 -0.612 20 HJ1 4N3 1 HJ1 DVA 1 0.275 -3.558 -2.926 21 HJ2 4N3 1 HJ2 DVA 1 -0.630 -4.885 -2.159 22 HK3 4N3 1 HK3 DVA 1 1.049 -6.512 -2.830 23 HK2 4N3 1 HK2 DVA 1 2.141 -5.228 -3.401 24 HK1 4N3 1 HK1 DVA 1 0.623 -5.558 -4.271 25 H1 4FO 2 H 4FO 2 4.792 2.255 3.343 26 HA 4FO 2 HA 4FO 2 2.423 4.135 2.936 27 HB2 4FO 2 HB2 4FO 2 3.250 3.512 0.729 28 HB3 4FO 2 HB3 4FO 2 3.734 5.186 1.114 29 HG3 4FO 2 HG3 4FO 2 5.636 2.729 1.107 30 HG2 4FO 2 HG2 4FO 2 6.077 4.390 1.642 31 HZ3 4FO 2 HZ3 4FO 2 5.013 4.912 -0.797 32 HZ2 4FO 2 HZ1 4FO 2 6.693 4.613 -0.503 33 HZ1 4FO 2 HZ2 4FO 2 5.667 3.381 -1.054 34 H GLY 3 H GLY 3 5.584 3.671 4.337 35 HA2 GLY 3 HA2 GLY 3 6.311 6.377 4.655 36 HA3 GLY 3 HA3 GLY 3 5.335 5.884 6.031 37 H DSN 4 H DSN 4 6.420 5.136 7.716 38 HA DSN 4 HA DSN 4 8.931 3.684 7.258 39 HB2 DSN 4 HB2 DSN 4 7.102 2.569 8.572 40 HB3 DSN 4 HB3 DSN 4 7.302 3.815 9.805 41 HG DSN 4 HG DSN 4 9.478 2.252 8.912 42 H DTR 5 H DTR 5 8.479 6.670 7.316 43 HA DTR 5 HA DTR 5 10.875 7.392 8.590 44 HB2 DTR 5 HB2 DTR 5 10.272 8.322 10.604 45 HB3 DTR 5 HB3 DTR 5 9.105 7.004 10.525 46 HD1 DTR 5 HD1 DTR 5 6.780 8.068 8.903 47 HE1 DTR 5 HE1 DTR 5 5.408 10.124 9.624 48 HZ2 DTR 5 HZ2 DTR 5 5.731 12.382 11.286 49 HH2 DTR 5 HH2 DTR 5 7.398 13.412 12.768 50 HZ3 DTR 5 HZ3 DTR 5 9.584 12.383 13.119 51 HE3 DTR 5 HE3 DTR 5 10.194 10.277 12.002 52 H SER 6 H SER 6 10.799 9.967 8.979 53 HA SER 6 HA SER 6 9.116 11.313 7.042 54 HB2 SER 6 HB2 SER 6 10.005 13.356 7.920 55 HB3 SER 6 HB3 SER 6 9.718 12.292 9.296 56 HG SER 6 HG SER 6 11.747 12.515 9.742 57 H DAB 7 H DAB 7 10.061 9.931 5.319 58 HA DAB 7 HA DAB 7 12.681 10.990 4.199 59 HB2 DAB 7 HB2 DAB 7 12.372 9.119 2.486 60 HB3 DAB 7 HB3 DAB 7 10.904 8.624 3.370 61 HG2 DAB 7 HG2 DAB 7 12.238 8.009 5.373 62 HG3 DAB 7 HG3 DAB 7 13.770 8.509 4.571 63 HD1 DAB 7 HZ3 DAB 7 13.787 6.309 3.967 64 HD2 DAB 7 HZ2 DAB 7 12.147 6.111 4.299 65 HZ1 DAB 7 HZ1 DAB 7 12.594 6.726 2.783 66 H1 4FO 8 H 4FO 8 10.114 12.489 4.360 67 HA 4FO 8 HA 4FO 8 10.048 13.791 1.765 68 HB2 4FO 8 HB2 4FO 8 8.213 15.050 2.586 69 HB3 4FO 8 HB3 4FO 8 7.593 13.679 3.546 70 HG3 4FO 8 HG3 4FO 8 8.824 15.887 4.683 71 HG2 4FO 8 HG2 4FO 8 10.242 14.799 4.474 72 HZ3 4FO 8 HZ3 4FO 8 8.679 14.669 6.622 73 HZ2 4FO 8 HZ1 4FO 8 7.894 13.481 5.638 74 HZ1 4FO 8 HZ2 4FO 8 9.548 13.369 5.994 75 H PHE 9 H PHE 9 8.105 11.094 3.069 76 HA PHE 9 HA PHE 9 7.612 10.017 0.529 77 HB2 PHE 9 HB2 PHE 9 6.089 8.504 1.625 78 HB3 PHE 9 HB3 PHE 9 7.466 8.768 2.691 79 HD1 PHE 9 HD1 PHE 9 7.214 10.391 4.605 80 HD2 PHE 9 HD2 PHE 9 3.910 8.961 2.334 81 HE1 PHE 9 HE1 PHE 9 5.686 11.052 6.417 82 HE2 PHE 9 HE2 PHE 9 2.377 9.621 4.142 83 HZ PHE 9 HZ PHE 9 3.264 10.668 6.187 84 H GLU 10 H GLU 10 4.935 9.437 0.363 85 HA GLU 10 HA GLU 10 3.914 11.870 -0.765 86 HB2 GLU 10 HB2 GLU 10 2.989 9.028 -0.642 87 HB3 GLU 10 HB3 GLU 10 1.843 10.282 -1.095 88 HG2 GLU 10 HG2 GLU 10 2.849 9.238 -3.048 89 HG3 GLU 10 HG3 GLU 10 3.265 10.948 -2.944 90 H VAL 11 H VAL 11 4.129 12.713 1.637 91 HA VAL 11 HA VAL 11 2.209 12.094 3.562 92 HB VAL 11 HB VAL 11 2.684 14.226 4.577 93 HG11 VAL 11 HG11 VAL 11 4.582 13.262 5.215 94 HG12 VAL 11 HG12 VAL 11 4.733 12.421 3.671 95 HG13 VAL 11 HG13 VAL 11 5.379 14.052 3.855 96 HG21 VAL 11 HG21 VAL 11 4.382 15.691 3.152 97 HG22 VAL 11 HG22 VAL 11 3.495 14.956 1.817 98 HG23 VAL 11 HG23 VAL 11 2.635 15.901 3.033 99 H20 28J 12 H 28J 12 0.218 12.855 4.082 100 H21 28J 12 HA 28J 12 -1.442 13.721 1.773 101 H22 28J 12 HB 28J 12 -0.560 15.876 2.926 102 H23 28J 12 HG21 28J 12 -3.411 16.408 3.097 103 H24 28J 12 HG22 28J 12 -2.322 16.714 1.721 104 H25 28J 12 HG23 28J 12 -3.194 15.147 1.835 105 H26 28J 12 HG12 28J 12 -2.696 15.193 5.045 106 H27 28J 12 HG13 28J 12 -0.953 14.841 5.277 107 H28 28J 12 HD13 28J 12 -0.961 16.967 6.242 108 H29 28J 12 HD11 28J 12 -0.730 17.485 4.544 109 H30 28J 12 HD12 28J 12 -2.375 17.526 5.271 110 H ALA 13 H ALA 13 -3.492 13.154 1.859 111 HA ALA 13 HA ALA 13 -4.632 12.009 4.265 112 HB1 ALA 13 HB1 ALA 13 -5.637 12.837 1.619 113 HB2 ALA 13 HB2 ALA 13 -6.481 11.491 2.385 114 HB3 ALA 13 HB3 ALA 13 -6.347 13.038 3.220 Start of MODEL 9 1 H1 4N3 1 H DVA 1 0.702 0.307 2.605 2 HA 4N3 1 HA DVA 1 3.333 0.432 2.301 3 HB 4N3 1 HB DVA 1 2.215 1.102 4.379 4 HG13 4N3 1 HG13 DVA 1 1.951 3.919 3.819 5 HG11 4N3 1 HG11 DVA 1 0.779 2.794 4.506 6 HG12 4N3 1 HG12 DVA 1 0.920 2.961 2.755 7 HG22 4N3 1 HG22 DVA 1 3.964 2.361 5.155 8 HG23 4N3 1 HG23 DVA 1 3.973 3.419 3.744 9 HG21 4N3 1 HG21 DVA 1 4.646 1.793 3.632 10 HD2 4N3 1 HD2 DVA 1 2.245 -0.898 -0.488 11 HD1 4N3 1 HD1 DVA 1 1.289 -1.693 0.785 12 HE1 4N3 1 HE1 DVA 1 -0.796 -1.065 -0.617 13 HE2 4N3 1 HE2 DVA 1 0.341 -0.688 -1.933 14 HF2 4N3 1 HF2 DVA 1 1.315 -3.106 -1.329 15 HF1 4N3 1 HF1 DVA 1 -0.102 -2.939 -2.394 16 HH1 4N3 1 HH1 DVA 1 -1.600 -3.641 -0.739 17 HH2 4N3 1 HH2 DVA 1 -0.545 -3.106 0.590 18 HI1 4N3 1 HI1 DVA 1 1.091 -4.974 -0.297 19 HI2 4N3 1 HI2 DVA 1 -0.319 -5.458 0.677 20 HJ1 4N3 1 HJ1 DVA 1 0.166 -6.712 -1.598 21 HJ2 4N3 1 HJ2 DVA 1 -0.558 -5.265 -2.340 22 HK3 4N3 1 HK3 DVA 1 -1.961 -6.684 -0.051 23 HK2 4N3 1 HK2 DVA 1 -2.130 -7.282 -1.718 24 HK1 4N3 1 HK1 DVA 1 -2.658 -5.632 -1.307 25 H1 4FO 2 H 4FO 2 4.930 1.659 1.471 26 HA 4FO 2 HA 4FO 2 4.170 3.856 -0.498 27 HB2 4FO 2 HB2 4FO 2 5.401 2.119 -1.652 28 HB3 4FO 2 HB3 4FO 2 6.470 3.528 -1.414 29 HG3 4FO 2 HG3 4FO 2 6.684 1.138 0.530 30 HG2 4FO 2 HG2 4FO 2 7.877 2.424 0.131 31 HZ3 4FO 2 HZ3 4FO 2 7.837 -0.074 -0.999 32 HZ2 4FO 2 HZ1 4FO 2 7.195 0.945 -2.243 33 HZ1 4FO 2 HZ2 4FO 2 8.692 1.282 -1.520 34 H GLY 3 H GLY 3 6.059 3.132 2.400 35 HA2 GLY 3 HA2 GLY 3 6.659 6.017 2.553 36 HA3 GLY 3 HA3 GLY 3 6.412 4.973 3.945 37 H DSN 4 H DSN 4 8.085 3.682 4.684 38 HA DSN 4 HA DSN 4 10.640 3.800 3.271 39 HB2 DSN 4 HB2 DSN 4 9.465 2.033 5.365 40 HB3 DSN 4 HB3 DSN 4 11.217 2.225 5.344 41 HG DSN 4 HG DSN 4 11.326 1.149 3.521 42 H DTR 5 H DTR 5 9.319 4.441 6.509 43 HA DTR 5 HA DTR 5 11.756 5.768 7.332 44 HB2 DTR 5 HB2 DTR 5 10.920 5.703 9.475 45 HB3 DTR 5 HB3 DTR 5 10.042 4.352 8.764 46 HD1 DTR 5 HD1 DTR 5 7.610 5.589 7.433 47 HE1 DTR 5 HE1 DTR 5 5.831 6.903 8.750 48 HZ2 DTR 5 HZ2 DTR 5 5.637 8.290 11.200 49 HH2 DTR 5 HH2 DTR 5 7.010 8.876 13.151 50 HZ3 DTR 5 HZ3 DTR 5 9.343 8.173 13.312 51 HE3 DTR 5 HE3 DTR 5 10.400 6.852 11.526 52 H SER 6 H SER 6 11.167 7.911 8.709 53 HA SER 6 HA SER 6 9.320 9.647 7.321 54 HB2 SER 6 HB2 SER 6 9.771 11.244 9.014 55 HB3 SER 6 HB3 SER 6 9.800 9.684 9.835 56 HG SER 6 HG SER 6 11.595 10.834 10.477 57 H DAB 7 H DAB 7 9.896 10.216 5.348 58 HA DAB 7 HA DAB 7 12.575 11.620 4.960 59 HB2 DAB 7 HB2 DAB 7 12.936 10.633 2.906 60 HB3 DAB 7 HB3 DAB 7 11.193 10.599 2.522 61 HG2 DAB 7 HG2 DAB 7 12.002 8.593 4.607 62 HG3 DAB 7 HG3 DAB 7 12.749 8.314 2.993 63 HD1 DAB 7 HZ3 DAB 7 10.553 8.123 2.029 64 HD2 DAB 7 HZ2 DAB 7 10.552 7.217 3.450 65 HZ1 DAB 7 HZ1 DAB 7 9.781 8.727 3.457 66 H1 4FO 8 H 4FO 8 9.324 12.027 5.317 67 HA 4FO 8 HA 4FO 8 9.284 14.742 4.070 68 HB2 4FO 8 HB2 4FO 8 7.295 15.107 5.245 69 HB3 4FO 8 HB3 4FO 8 6.759 13.417 5.043 70 HG3 4FO 8 HG3 4FO 8 7.475 14.421 7.489 71 HG2 4FO 8 HG2 4FO 8 9.098 13.887 6.925 72 HZ3 4FO 8 HZ3 4FO 8 8.600 11.746 7.227 73 HZ2 4FO 8 HZ1 4FO 8 7.172 12.254 8.064 74 HZ1 4FO 8 HZ2 4FO 8 7.131 11.872 6.412 75 H PHE 9 H PHE 9 8.108 11.511 3.262 76 HA PHE 9 HA PHE 9 7.781 12.160 0.552 77 HB2 PHE 9 HB2 PHE 9 6.883 9.961 0.276 78 HB3 PHE 9 HB3 PHE 9 8.133 9.856 1.511 79 HD1 PHE 9 HD1 PHE 9 7.338 9.999 3.966 80 HD2 PHE 9 HD2 PHE 9 4.781 9.097 0.686 81 HE1 PHE 9 HE1 PHE 9 5.725 8.966 5.512 82 HE2 PHE 9 HE2 PHE 9 3.164 8.064 2.225 83 HZ PHE 9 HZ PHE 9 3.635 7.998 4.642 84 H GLU 10 H GLU 10 5.331 11.034 -0.178 85 HA GLU 10 HA GLU 10 3.623 13.292 0.072 86 HB2 GLU 10 HB2 GLU 10 3.200 10.540 -1.091 87 HB3 GLU 10 HB3 GLU 10 1.967 11.792 -1.129 88 HG2 GLU 10 HG2 GLU 10 3.396 13.219 -2.448 89 HG3 GLU 10 HG3 GLU 10 4.712 12.052 -2.334 90 H VAL 11 H VAL 11 3.525 13.335 2.442 91 HA VAL 11 HA VAL 11 1.321 11.648 3.418 92 HB VAL 11 HB VAL 11 3.229 10.701 4.468 93 HG11 VAL 11 HG11 VAL 11 4.826 12.099 5.780 94 HG12 VAL 11 HG12 VAL 11 4.881 12.379 4.039 95 HG13 VAL 11 HG13 VAL 11 4.058 13.530 5.092 96 HG21 VAL 11 HG21 VAL 11 2.710 10.954 6.748 97 HG22 VAL 11 HG22 VAL 11 2.198 12.628 6.532 98 HG23 VAL 11 HG23 VAL 11 1.209 11.315 5.894 99 H20 28J 12 H 28J 12 -0.239 12.629 4.526 100 H21 28J 12 HA 28J 12 -0.522 15.509 4.280 101 H22 28J 12 HB 28J 12 1.064 15.410 6.263 102 H23 28J 12 HG21 28J 12 -1.505 16.579 7.393 103 H24 28J 12 HG22 28J 12 0.086 17.341 7.143 104 H25 28J 12 HG23 28J 12 -1.034 17.141 5.752 105 H26 28J 12 HG12 28J 12 -1.315 14.363 7.908 106 H27 28J 12 HG13 28J 12 -0.145 13.238 7.145 107 H28 28J 12 HD13 28J 12 1.414 15.297 8.536 108 H29 28J 12 HD11 28J 12 0.149 14.690 9.648 109 H30 28J 12 HD12 28J 12 1.295 13.532 8.888 110 H ALA 13 H ALA 13 -2.518 16.229 4.513 111 HA ALA 13 HA ALA 13 -4.568 14.201 5.129 112 HB1 ALA 13 HB1 ALA 13 -4.419 16.179 6.693 113 HB2 ALA 13 HB2 ALA 13 -4.971 17.174 5.345 114 HB3 ALA 13 HB3 ALA 13 -5.999 15.884 5.968 Start of MODEL 10 1 H1 4N3 1 H DVA 1 -1.069 1.970 1.055 2 HA 4N3 1 HA DVA 1 0.785 1.478 2.963 3 HB 4N3 1 HB DVA 1 -1.085 2.952 3.390 4 HG13 4N3 1 HG13 DVA 1 0.316 4.782 1.463 5 HG11 4N3 1 HG11 DVA 1 -0.869 5.376 2.626 6 HG12 4N3 1 HG12 DVA 1 -1.345 4.188 1.412 7 HG22 4N3 1 HG22 DVA 1 0.050 4.696 4.696 8 HG23 4N3 1 HG23 DVA 1 1.554 4.343 3.846 9 HG21 4N3 1 HG21 DVA 1 0.822 3.122 4.888 10 HD2 4N3 1 HD2 DVA 1 1.903 -0.505 -0.213 11 HD1 4N3 1 HD1 DVA 1 2.031 0.209 1.412 12 HE1 4N3 1 HE1 DVA 1 0.127 -0.966 2.208 13 HE2 4N3 1 HE2 DVA 1 -0.479 -1.280 0.566 14 HF2 4N3 1 HF2 DVA 1 1.761 -2.635 0.268 15 HF1 4N3 1 HF1 DVA 1 0.429 -3.375 1.189 16 HH1 4N3 1 HH1 DVA 1 1.494 -3.058 3.249 17 HH2 4N3 1 HH2 DVA 1 2.441 -1.670 2.663 18 HI1 4N3 1 HI1 DVA 1 3.573 -3.448 1.074 19 HI2 4N3 1 HI2 DVA 1 4.072 -3.375 2.782 20 HJ1 4N3 1 HJ1 DVA 1 2.063 -5.115 3.089 21 HJ2 4N3 1 HJ2 DVA 1 3.672 -5.667 2.565 22 HK3 4N3 1 HK3 DVA 1 2.490 -6.631 0.844 23 HK2 4N3 1 HK2 DVA 1 2.568 -4.995 0.146 24 HK1 4N3 1 HK1 DVA 1 1.113 -5.517 1.030 25 H1 4FO 2 H 4FO 2 2.796 2.064 3.533 26 HA 4FO 2 HA 4FO 2 4.374 3.933 1.725 27 HB2 4FO 2 HB2 4FO 2 5.160 1.728 1.078 28 HB3 4FO 2 HB3 4FO 2 6.385 2.520 2.106 29 HG3 4FO 2 HG3 4FO 2 4.477 0.295 3.144 30 HG2 4FO 2 HG2 4FO 2 5.823 1.094 4.033 31 HZ3 4FO 2 HZ3 4FO 2 6.000 -1.124 2.255 32 HZ2 4FO 2 HZ1 4FO 2 7.011 0.167 1.697 33 HZ1 4FO 2 HZ2 4FO 2 7.149 -0.434 3.277 34 H GLY 3 H GLY 3 4.460 2.245 4.913 35 HA2 GLY 3 HA2 GLY 3 5.362 4.815 6.045 36 HA3 GLY 3 HA3 GLY 3 4.478 3.582 6.932 37 H DSN 4 H DSN 4 5.684 2.567 8.373 38 HA DSN 4 HA DSN 4 8.400 1.759 7.642 39 HB2 DSN 4 HB2 DSN 4 6.846 0.024 8.486 40 HB3 DSN 4 HB3 DSN 4 6.710 0.907 10.006 41 HG DSN 4 HG DSN 4 8.296 -0.868 9.910 42 H DTR 5 H DTR 5 7.840 4.507 8.301 43 HA DTR 5 HA DTR 5 9.975 5.021 10.059 44 HB2 DTR 5 HB2 DTR 5 9.032 5.466 12.085 45 HB3 DTR 5 HB3 DTR 5 7.850 4.284 11.529 46 HD1 DTR 5 HD1 DTR 5 5.812 5.728 9.910 47 HE1 DTR 5 HE1 DTR 5 4.443 7.726 10.779 48 HZ2 DTR 5 HZ2 DTR 5 4.643 9.682 12.805 49 HH2 DTR 5 HH2 DTR 5 6.149 10.374 14.618 50 HZ3 DTR 5 HZ3 DTR 5 8.231 9.177 15.058 51 HE3 DTR 5 HE3 DTR 5 8.893 7.233 13.701 52 H SER 6 H SER 6 9.836 7.461 10.814 53 HA SER 6 HA SER 6 8.458 9.088 8.813 54 HB2 SER 6 HB2 SER 6 9.767 9.699 11.452 55 HB3 SER 6 HB3 SER 6 9.403 10.987 10.303 56 HG SER 6 HG SER 6 7.236 10.449 10.424 57 H DAB 7 H DAB 7 9.474 9.384 6.987 58 HA DAB 7 HA DAB 7 12.240 10.563 6.992 59 HB2 DAB 7 HB2 DAB 7 12.901 9.073 5.010 60 HB3 DAB 7 HB3 DAB 7 11.449 8.091 5.345 61 HG2 DAB 7 HG2 DAB 7 12.349 7.396 7.554 62 HG3 DAB 7 HG3 DAB 7 13.837 8.380 7.317 63 HD1 DAB 7 HZ3 DAB 7 14.560 6.891 5.618 64 HD2 DAB 7 HZ2 DAB 7 13.878 5.894 6.792 65 HZ1 DAB 7 HZ1 DAB 7 12.984 6.212 5.387 66 H1 4FO 8 H 4FO 8 9.341 11.292 6.479 67 HA 4FO 8 HA 4FO 8 9.716 13.017 4.106 68 HB2 4FO 8 HB2 4FO 8 7.203 13.458 4.431 69 HB3 4FO 8 HB3 4FO 8 7.237 12.267 5.759 70 HG3 4FO 8 HG3 4FO 8 8.885 13.786 7.039 71 HG2 4FO 8 HG2 4FO 8 7.239 14.458 6.757 72 HZ3 4FO 8 HZ3 4FO 8 8.824 16.174 6.295 73 HZ2 4FO 8 HZ1 4FO 8 9.676 15.189 5.153 74 HZ1 4FO 8 HZ2 4FO 8 8.087 15.701 4.856 75 H PHE 9 H PHE 9 6.977 10.758 4.530 76 HA PHE 9 HA PHE 9 7.514 9.807 1.794 77 HB2 PHE 9 HB2 PHE 9 6.047 7.844 2.486 78 HB3 PHE 9 HB3 PHE 9 7.630 7.940 3.250 79 HD1 PHE 9 HD1 PHE 9 7.834 8.639 5.596 80 HD2 PHE 9 HD2 PHE 9 4.042 8.062 3.750 81 HE1 PHE 9 HE1 PHE 9 6.771 8.554 7.814 82 HE2 PHE 9 HE2 PHE 9 2.973 7.976 5.964 83 HZ PHE 9 HZ PHE 9 4.337 8.223 8.000 84 H GLU 10 H GLU 10 6.322 12.145 1.740 85 HA GLU 10 HA GLU 10 4.489 13.311 1.059 86 HB2 GLU 10 HB2 GLU 10 3.618 10.562 0.152 87 HB3 GLU 10 HB3 GLU 10 2.854 12.068 -0.336 88 HG2 GLU 10 HG2 GLU 10 4.227 11.689 -2.117 89 HG3 GLU 10 HG3 GLU 10 5.266 12.698 -1.113 90 H VAL 11 H VAL 11 4.365 13.068 3.661 91 HA VAL 11 HA VAL 11 2.012 11.728 4.610 92 HB VAL 11 HB VAL 11 2.453 12.981 6.729 93 HG11 VAL 11 HG11 VAL 11 3.434 10.758 6.233 94 HG12 VAL 11 HG12 VAL 11 4.875 11.571 5.617 95 HG13 VAL 11 HG13 VAL 11 4.426 11.735 7.315 96 HG21 VAL 11 HG21 VAL 11 3.736 14.792 6.743 97 HG22 VAL 11 HG22 VAL 11 5.102 13.857 6.133 98 HG23 VAL 11 HG23 VAL 11 3.980 14.617 5.005 99 H20 28J 12 H 28J 12 0.771 12.829 2.792 100 H21 28J 12 HA 28J 12 -1.104 14.208 2.287 101 H22 28J 12 HB 28J 12 -0.484 16.421 1.713 102 H23 28J 12 HG21 28J 12 0.367 17.023 4.105 103 H24 28J 12 HG22 28J 12 1.946 16.343 3.640 104 H25 28J 12 HG23 28J 12 1.286 17.754 2.745 105 H26 28J 12 HG12 28J 12 1.797 16.168 0.663 106 H27 28J 12 HG13 28J 12 2.085 14.708 1.663 107 H28 28J 12 HD13 28J 12 1.138 14.500 -0.880 108 H29 28J 12 HD11 28J 12 0.647 13.357 0.406 109 H30 28J 12 HD12 28J 12 -0.447 14.711 -0.044 110 H ALA 13 H ALA 13 -1.895 16.656 3.109 111 HA ALA 13 HA ALA 13 -2.140 17.132 5.819 112 HB1 ALA 13 HB1 ALA 13 -2.927 18.611 3.957 113 HB2 ALA 13 HB2 ALA 13 -4.347 17.574 3.818 114 HB3 ALA 13 HB3 ALA 13 -4.048 18.464 5.310 Start of MODEL 11 1 H1 4N3 1 H DVA 1 0.558 1.812 0.701 2 HA 4N3 1 HA DVA 1 3.411 2.335 0.578 3 HB 4N3 1 HB DVA 1 2.278 2.725 2.693 4 HG13 4N3 1 HG13 DVA 1 0.270 3.858 1.044 5 HG11 4N3 1 HG11 DVA 1 0.834 5.112 2.148 6 HG12 4N3 1 HG12 DVA 1 0.234 3.581 2.786 7 HG22 4N3 1 HG22 DVA 1 3.007 5.055 3.096 8 HG23 4N3 1 HG23 DVA 1 3.201 5.268 1.356 9 HG21 4N3 1 HG21 DVA 1 4.204 4.102 2.220 10 HD2 4N3 1 HD2 DVA 1 0.061 -0.372 0.423 11 HD1 4N3 1 HD1 DVA 1 0.097 -0.388 -1.355 12 HE1 4N3 1 HE1 DVA 1 2.374 -1.716 0.107 13 HE2 4N3 1 HE2 DVA 1 0.803 -2.552 0.086 14 HF2 4N3 1 HF2 DVA 1 2.617 -2.871 -1.894 15 HF1 4N3 1 HF1 DVA 1 1.793 -1.421 -2.518 16 HH1 4N3 1 HH1 DVA 1 0.069 -3.664 -1.494 17 HH2 4N3 1 HH2 DVA 1 0.890 -3.907 -3.054 18 HI1 4N3 1 HI1 DVA 1 -1.168 -1.812 -2.288 19 HI2 4N3 1 HI2 DVA 1 -0.026 -1.498 -3.617 20 HJ1 4N3 1 HJ1 DVA 1 -2.003 -3.817 -3.393 21 HJ2 4N3 1 HJ2 DVA 1 -0.736 -3.715 -4.639 22 HK3 4N3 1 HK3 DVA 1 -3.304 -2.637 -4.851 23 HK2 4N3 1 HK2 DVA 1 -1.904 -2.173 -5.848 24 HK1 4N3 1 HK1 DVA 1 -2.315 -1.228 -4.396 25 H1 4FO 2 H 4FO 2 4.318 3.394 -0.994 26 HA 4FO 2 HA 4FO 2 2.773 5.258 -2.797 27 HB2 4FO 2 HB2 4FO 2 4.256 3.804 -4.019 28 HB3 4FO 2 HB3 4FO 2 4.963 5.442 -4.011 29 HG3 4FO 2 HG3 4FO 2 5.985 3.244 -2.076 30 HG2 4FO 2 HG2 4FO 2 6.726 4.832 -2.485 31 HZ3 4FO 2 HZ3 4FO 2 6.833 3.958 -4.888 32 HZ2 4FO 2 HZ1 4FO 2 7.916 3.252 -3.736 33 HZ1 4FO 2 HZ2 4FO 2 6.514 2.439 -4.232 34 H GLY 3 H GLY 3 5.599 5.401 -0.574 35 HA2 GLY 3 HA2 GLY 3 5.386 8.335 -0.709 36 HA3 GLY 3 HA3 GLY 3 5.332 7.530 0.852 37 H DSN 4 H DSN 4 7.277 5.542 0.356 38 HA DSN 4 HA DSN 4 9.703 7.195 0.079 39 HB2 DSN 4 HB2 DSN 4 9.140 5.218 -1.602 40 HB3 DSN 4 HB3 DSN 4 9.825 4.235 -0.307 41 HG DSN 4 HG DSN 4 11.751 5.106 -0.637 42 H DTR 5 H DTR 5 8.383 7.043 2.508 43 HA DTR 5 HA DTR 5 10.461 5.926 4.161 44 HB2 DTR 5 HB2 DTR 5 9.300 4.258 5.248 45 HB3 DTR 5 HB3 DTR 5 8.621 4.109 3.630 46 HD1 DTR 5 HD1 DTR 5 6.374 6.161 3.531 47 HE1 DTR 5 HE1 DTR 5 4.338 6.049 5.102 48 HZ2 DTR 5 HZ2 DTR 5 3.675 4.907 7.597 49 HH2 DTR 5 HH2 DTR 5 4.681 3.539 9.373 50 HZ3 DTR 5 HZ3 DTR 5 6.990 2.762 9.216 51 HE3 DTR 5 HE3 DTR 5 8.392 3.320 7.272 52 H SER 6 H SER 6 9.545 6.128 6.613 53 HA SER 6 HA SER 6 7.883 8.467 6.970 54 HB2 SER 6 HB2 SER 6 7.434 7.255 8.818 55 HB3 SER 6 HB3 SER 6 8.910 6.305 8.652 56 HG SER 6 HG SER 6 9.345 7.427 10.422 57 H DAB 7 H DAB 7 8.781 10.309 6.367 58 HA DAB 7 HA DAB 7 11.158 11.304 7.931 59 HB2 DAB 7 HB2 DAB 7 11.950 12.488 5.724 60 HB3 DAB 7 HB3 DAB 7 10.925 11.300 4.874 61 HG2 DAB 7 HG2 DAB 7 12.354 9.509 5.253 62 HG3 DAB 7 HG3 DAB 7 13.063 10.175 6.767 63 HD1 DAB 7 HZ3 DAB 7 13.545 11.413 4.050 64 HD2 DAB 7 HZ2 DAB 7 14.391 11.663 5.485 65 HZ1 DAB 7 HZ1 DAB 7 14.545 10.163 4.709 66 H1 4FO 8 H 4FO 8 8.117 11.621 7.655 67 HA 4FO 8 HA 4FO 8 7.940 14.534 8.115 68 HB2 4FO 8 HB2 4FO 8 5.697 14.167 8.651 69 HB3 4FO 8 HB3 4FO 8 5.491 12.958 7.355 70 HG3 4FO 8 HG3 4FO 8 5.437 12.276 10.019 71 HG2 4FO 8 HG2 4FO 8 7.202 12.109 9.712 72 HZ3 4FO 8 HZ3 4FO 8 5.920 10.839 7.554 73 HZ2 4FO 8 HZ1 4FO 8 6.786 10.113 8.866 74 HZ1 4FO 8 HZ2 4FO 8 5.110 10.358 8.952 75 H PHE 9 H PHE 9 7.411 12.432 5.305 76 HA PHE 9 HA PHE 9 7.741 14.547 3.489 77 HB2 PHE 9 HB2 PHE 9 7.183 12.977 1.774 78 HB3 PHE 9 HB3 PHE 9 8.066 12.091 3.013 79 HD1 PHE 9 HD1 PHE 9 6.660 10.824 4.758 80 HD2 PHE 9 HD2 PHE 9 5.130 12.210 1.035 81 HE1 PHE 9 HE1 PHE 9 4.813 9.206 4.918 82 HE2 PHE 9 HE2 PHE 9 3.280 10.596 1.191 83 HZ PHE 9 HZ PHE 9 3.119 9.091 3.134 84 H GLU 10 H GLU 10 5.701 14.225 1.611 85 HA GLU 10 HA GLU 10 3.753 16.024 2.644 86 HB2 GLU 10 HB2 GLU 10 4.647 15.701 0.203 87 HB3 GLU 10 HB3 GLU 10 3.359 14.510 0.089 88 HG2 GLU 10 HG2 GLU 10 1.764 16.296 0.813 89 HG3 GLU 10 HG3 GLU 10 3.089 17.449 0.657 90 H VAL 11 H VAL 11 3.060 14.629 4.452 91 HA VAL 11 HA VAL 11 0.921 12.794 3.591 92 HB VAL 11 HB VAL 11 2.533 11.359 4.536 93 HG11 VAL 11 HG11 VAL 11 3.524 11.798 6.796 94 HG12 VAL 11 HG12 VAL 11 4.038 12.917 5.532 95 HG13 VAL 11 HG13 VAL 11 2.829 13.417 6.716 96 HG21 VAL 11 HG21 VAL 11 1.259 10.301 6.087 97 HG22 VAL 11 HG22 VAL 11 0.990 11.766 7.030 98 HG23 VAL 11 HG23 VAL 11 0.066 11.486 5.555 99 H20 28J 12 H 28J 12 -0.882 13.896 3.855 100 H21 28J 12 HA 28J 12 -2.721 14.864 5.037 101 H22 28J 12 HB 28J 12 -2.336 17.170 5.544 102 H23 28J 12 HG21 28J 12 0.706 16.566 5.763 103 H24 28J 12 HG22 28J 12 -0.058 18.166 5.930 104 H25 28J 12 HG23 28J 12 -0.400 16.885 7.143 105 H26 28J 12 HG12 28J 12 -1.887 16.200 3.112 106 H27 28J 12 HG13 28J 12 -1.545 17.919 3.491 107 H28 28J 12 HD13 28J 12 0.784 15.979 3.869 108 H29 28J 12 HD11 28J 12 0.257 16.327 2.194 109 H30 28J 12 HD12 28J 12 0.766 17.679 3.265 110 H ALA 13 H ALA 13 -2.743 16.490 7.281 111 HA ALA 13 HA ALA 13 -1.920 14.717 9.462 112 HB1 ALA 13 HB1 ALA 13 -2.081 17.537 9.173 113 HB2 ALA 13 HB2 ALA 13 -3.194 17.049 10.452 114 HB3 ALA 13 HB3 ALA 13 -1.491 16.602 10.547 Start of MODEL 12 1 H1 4N3 1 H DVA 1 2.274 2.804 -2.586 2 HA 4N3 1 HA DVA 1 3.580 0.749 -0.958 3 HB 4N3 1 HB DVA 1 1.637 1.880 0.030 4 HG13 4N3 1 HG13 DVA 1 2.999 4.414 0.533 5 HG11 4N3 1 HG11 DVA 1 1.333 4.096 0.048 6 HG12 4N3 1 HG12 DVA 1 2.611 4.143 -1.167 7 HG22 4N3 1 HG22 DVA 1 2.524 1.905 2.119 8 HG23 4N3 1 HG23 DVA 1 3.871 2.944 1.656 9 HG21 4N3 1 HG21 DVA 1 3.911 1.224 1.269 10 HD2 4N3 1 HD2 DVA 1 3.122 2.183 -5.118 11 HD1 4N3 1 HD1 DVA 1 4.599 1.544 -4.360 12 HE1 4N3 1 HE1 DVA 1 4.314 0.174 -6.289 13 HE2 4N3 1 HE2 DVA 1 3.640 -0.810 -4.969 14 HF2 4N3 1 HF2 DVA 1 2.200 0.681 -7.173 15 HF1 4N3 1 HF1 DVA 1 1.378 0.443 -5.612 16 HH1 4N3 1 HH1 DVA 1 0.785 -1.452 -6.992 17 HH2 4N3 1 HH2 DVA 1 1.978 -2.043 -5.811 18 HI1 4N3 1 HI1 DVA 1 2.655 -1.129 -8.651 19 HI2 4N3 1 HI2 DVA 1 3.779 -1.851 -7.473 20 HJ1 4N3 1 HJ1 DVA 1 2.601 -3.361 -9.344 21 HJ2 4N3 1 HJ2 DVA 1 1.261 -3.363 -8.172 22 HK3 4N3 1 HK3 DVA 1 3.818 -3.806 -6.823 23 HK2 4N3 1 HK2 DVA 1 3.569 -5.008 -8.113 24 HK1 4N3 1 HK1 DVA 1 2.357 -4.824 -6.822 25 H1 4FO 2 H 4FO 2 5.522 1.017 0.044 26 HA 4FO 2 HA 4FO 2 7.592 2.689 -1.219 27 HB2 4FO 2 HB2 4FO 2 8.239 0.555 -0.196 28 HB3 4FO 2 HB3 4FO 2 9.042 1.926 0.617 29 HG3 4FO 2 HG3 4FO 2 6.511 0.855 1.967 30 HG2 4FO 2 HG2 4FO 2 8.012 1.568 2.656 31 HZ3 4FO 2 HZ3 4FO 2 7.422 -1.187 2.309 32 HZ2 4FO 2 HZ1 4FO 2 8.853 -0.787 1.421 33 HZ1 4FO 2 HZ2 4FO 2 8.719 -0.429 3.072 34 H GLY 3 H GLY 3 5.983 2.897 2.003 35 HA2 GLY 3 HA2 GLY 3 6.723 5.757 1.974 36 HA3 GLY 3 HA3 GLY 3 5.269 5.120 2.730 37 H DSN 4 H DSN 4 6.190 3.016 4.183 38 HA DSN 4 HA DSN 4 8.480 3.808 5.753 39 HB2 DSN 4 HB2 DSN 4 7.728 1.397 5.196 40 HB3 DSN 4 HB3 DSN 4 6.556 1.615 6.496 41 HG DSN 4 HG DSN 4 8.942 0.799 6.827 42 H DTR 5 H DTR 5 4.978 3.540 6.250 43 HA DTR 5 HA DTR 5 5.052 4.487 8.938 44 HB2 DTR 5 HB2 DTR 5 2.771 4.194 8.946 45 HB3 DTR 5 HB3 DTR 5 3.204 3.139 7.603 46 HD1 DTR 5 HD1 DTR 5 3.351 4.943 5.171 47 HE1 DTR 5 HE1 DTR 5 1.331 6.294 4.323 48 HZ2 DTR 5 HZ2 DTR 5 -1.108 7.283 5.343 49 HH2 DTR 5 HH2 DTR 5 -2.402 7.322 7.430 50 HZ3 DTR 5 HZ3 DTR 5 -1.570 6.241 9.455 51 HE3 DTR 5 HE3 DTR 5 0.596 5.073 9.476 52 H SER 6 H SER 6 3.374 6.441 9.352 53 HA SER 6 HA SER 6 3.785 8.646 7.522 54 HB2 SER 6 HB2 SER 6 2.257 9.867 8.885 55 HB3 SER 6 HB3 SER 6 1.631 8.221 8.803 56 HG SER 6 HG SER 6 2.894 9.542 10.942 57 H DAB 7 H DAB 7 5.847 9.282 7.496 58 HA DAB 7 HA DAB 7 7.104 10.256 10.100 59 HB2 DAB 7 HB2 DAB 7 9.288 10.236 8.716 60 HB3 DAB 7 HB3 DAB 7 8.373 9.387 7.441 61 HG2 DAB 7 HG2 DAB 7 9.852 7.905 8.883 62 HG3 DAB 7 HG3 DAB 7 8.143 7.349 8.783 63 HD1 DAB 7 HZ3 DAB 7 9.582 8.689 11.072 64 HD2 DAB 7 HZ2 DAB 7 7.900 8.682 10.980 65 HZ1 DAB 7 HZ1 DAB 7 8.709 7.194 11.059 66 H1 4FO 8 H 4FO 8 5.830 11.117 6.994 67 HA 4FO 8 HA 4FO 8 6.809 13.988 7.324 68 HB2 4FO 8 HB2 4FO 8 4.781 14.746 6.193 69 HB3 4FO 8 HB3 4FO 8 4.332 13.071 5.773 70 HG3 4FO 8 HG3 4FO 8 2.992 14.307 7.718 71 HG2 4FO 8 HG2 4FO 8 4.439 13.923 8.717 72 HZ3 4FO 8 HZ3 4FO 8 3.950 11.740 8.806 73 HZ2 4FO 8 HZ1 4FO 8 2.350 12.220 8.350 74 HZ1 4FO 8 HZ2 4FO 8 3.459 11.658 7.197 75 H PHE 9 H PHE 9 5.479 12.033 4.610 76 HA PHE 9 HA PHE 9 7.708 13.068 2.993 77 HB2 PHE 9 HB2 PHE 9 7.887 10.922 1.852 78 HB3 PHE 9 HB3 PHE 9 8.120 10.705 3.583 79 HD1 PHE 9 HD1 PHE 9 6.004 10.032 4.936 80 HD2 PHE 9 HD2 PHE 9 6.406 9.563 0.725 81 HE1 PHE 9 HE1 PHE 9 4.236 8.321 4.961 82 HE2 PHE 9 HE2 PHE 9 4.638 7.853 0.743 83 HZ PHE 9 HZ PHE 9 3.550 7.230 2.862 84 H GLU 10 H GLU 10 4.412 11.825 3.070 85 HA GLU 10 HA GLU 10 3.816 13.433 0.693 86 HB2 GLU 10 HB2 GLU 10 4.174 10.988 0.096 87 HB3 GLU 10 HB3 GLU 10 2.730 10.640 1.038 88 HG2 GLU 10 HG2 GLU 10 1.330 11.594 -0.488 89 HG3 GLU 10 HG3 GLU 10 2.558 12.711 -1.082 90 H VAL 11 H VAL 11 3.292 14.257 3.234 91 HA VAL 11 HA VAL 11 0.535 14.787 3.166 92 HB VAL 11 HB VAL 11 0.262 12.479 3.896 93 HG11 VAL 11 HG11 VAL 11 1.273 11.542 5.772 94 HG12 VAL 11 HG12 VAL 11 2.573 12.479 5.034 95 HG13 VAL 11 HG13 VAL 11 1.715 13.113 6.439 96 HG21 VAL 11 HG21 VAL 11 -0.855 14.703 5.064 97 HG22 VAL 11 HG22 VAL 11 -1.430 13.045 5.244 98 HG23 VAL 11 HG23 VAL 11 -0.348 13.740 6.451 99 H20 28J 12 H 28J 12 0.101 16.560 4.276 100 H21 28J 12 HA 28J 12 0.278 18.237 6.014 101 H22 28J 12 HB 28J 12 1.417 19.139 4.068 102 H23 28J 12 HG21 28J 12 2.986 19.619 6.706 103 H24 28J 12 HG22 28J 12 3.182 20.619 5.244 104 H25 28J 12 HG23 28J 12 1.589 20.556 6.072 105 H26 28J 12 HG12 28J 12 4.117 18.795 4.149 106 H27 28J 12 HG13 28J 12 3.643 17.252 4.931 107 H28 28J 12 HD13 28J 12 3.379 18.061 2.048 108 H29 28J 12 HD11 28J 12 3.476 16.437 2.793 109 H30 28J 12 HD12 28J 12 1.896 17.291 2.730 110 H ALA 13 H ALA 13 0.103 17.406 7.937 111 HA ALA 13 HA ALA 13 2.589 17.121 9.452 112 HB1 ALA 13 HB1 ALA 13 1.037 18.723 10.343 113 HB2 ALA 13 HB2 ALA 13 -0.258 17.525 10.356 114 HB3 ALA 13 HB3 ALA 13 1.121 17.345 11.440 Start of MODEL 13 1 H1 4N3 1 H DVA 1 1.671 2.649 -1.517 2 HA 4N3 1 HA DVA 1 3.886 2.967 0.248 3 HB 4N3 1 HB DVA 1 2.131 3.626 1.818 4 HG13 4N3 1 HG13 DVA 1 1.387 6.107 0.489 5 HG11 4N3 1 HG11 DVA 1 0.378 4.904 1.292 6 HG12 4N3 1 HG12 DVA 1 0.859 4.670 -0.389 7 HG22 4N3 1 HG22 DVA 1 3.181 5.535 2.613 8 HG23 4N3 1 HG23 DVA 1 3.461 6.178 0.995 9 HG21 4N3 1 HG21 DVA 1 4.419 4.819 1.581 10 HD2 4N3 1 HD2 DVA 1 0.556 0.176 -1.229 11 HD1 4N3 1 HD1 DVA 1 2.312 0.033 -1.481 12 HE1 4N3 1 HE1 DVA 1 1.100 -0.798 1.172 13 HE2 4N3 1 HE2 DVA 1 1.017 -1.903 -0.221 14 HF2 4N3 1 HF2 DVA 1 3.442 -0.895 1.283 15 HF1 4N3 1 HF1 DVA 1 3.607 -1.321 -0.438 16 HH1 4N3 1 HH1 DVA 1 2.210 -3.233 1.450 17 HH2 4N3 1 HH2 DVA 1 3.988 -3.183 1.406 18 HI1 4N3 1 HI1 DVA 1 2.231 -3.537 -1.070 19 HI2 4N3 1 HI2 DVA 1 4.003 -3.680 -0.984 20 HJ1 4N3 1 HJ1 DVA 1 2.622 -5.888 -0.944 21 HJ2 4N3 1 HJ2 DVA 1 2.185 -5.428 0.719 22 HK3 4N3 1 HK3 DVA 1 4.727 -6.499 -0.322 23 HK2 4N3 1 HK2 DVA 1 4.137 -6.417 1.355 24 HK1 4N3 1 HK1 DVA 1 4.957 -5.013 0.630 25 H1 4FO 2 H 4FO 2 5.382 4.229 -0.610 26 HA 4FO 2 HA 4FO 2 4.639 6.074 -2.924 27 HB2 4FO 2 HB2 4FO 2 6.062 4.396 -3.870 28 HB3 4FO 2 HB3 4FO 2 7.070 5.841 -3.584 29 HG3 4FO 2 HG3 4FO 2 7.133 3.545 -1.521 30 HG2 4FO 2 HG2 4FO 2 8.338 4.837 -1.864 31 HZ3 4FO 2 HZ3 4FO 2 8.712 2.402 -2.765 32 HZ2 4FO 2 HZ1 4FO 2 7.780 2.992 -4.101 33 HZ1 4FO 2 HZ2 4FO 2 9.201 3.775 -3.611 34 H GLY 3 H GLY 3 7.071 5.706 -0.281 35 HA2 GLY 3 HA2 GLY 3 6.924 8.643 0.000 36 HA3 GLY 3 HA3 GLY 3 7.232 7.538 1.332 37 H DSN 4 H DSN 4 9.075 5.883 -0.216 38 HA DSN 4 HA DSN 4 11.197 7.357 -1.290 39 HB2 DSN 4 HB2 DSN 4 11.231 4.664 0.093 40 HB3 DSN 4 HB3 DSN 4 12.564 5.323 -0.855 41 HG DSN 4 HG DSN 4 11.586 4.574 -2.542 42 H DTR 5 H DTR 5 10.281 6.725 1.994 43 HA DTR 5 HA DTR 5 12.779 7.960 2.943 44 HB2 DTR 5 HB2 DTR 5 12.714 6.647 4.804 45 HB3 DTR 5 HB3 DTR 5 11.770 5.601 3.746 46 HD1 DTR 5 HD1 DTR 5 8.932 6.494 3.886 47 HE1 DTR 5 HE1 DTR 5 7.590 6.661 6.076 48 HZ2 DTR 5 HZ2 DTR 5 8.110 6.903 8.840 49 HH2 DTR 5 HH2 DTR 5 10.003 7.060 10.398 50 HZ3 DTR 5 HZ3 DTR 5 12.308 7.025 9.593 51 HE3 DTR 5 HE3 DTR 5 12.816 6.829 7.194 52 H SER 6 H SER 6 12.325 9.083 5.198 53 HA SER 6 HA SER 6 9.844 10.629 5.101 54 HB2 SER 6 HB2 SER 6 11.932 10.172 7.220 55 HB3 SER 6 HB3 SER 6 10.778 11.500 7.356 56 HG SER 6 HG SER 6 9.911 9.724 8.384 57 H DAB 7 H DAB 7 10.030 12.171 3.614 58 HA DAB 7 HA DAB 7 12.265 14.222 3.937 59 HB2 DAB 7 HB2 DAB 7 11.907 14.838 1.543 60 HB3 DAB 7 HB3 DAB 7 10.623 13.606 1.415 61 HG2 DAB 7 HG2 DAB 7 12.363 11.788 1.822 62 HG3 DAB 7 HG3 DAB 7 13.660 13.032 1.716 63 HD1 DAB 7 HZ3 DAB 7 12.718 13.546 -0.589 64 HD2 DAB 7 HZ2 DAB 7 13.398 12.017 -0.395 65 HZ1 DAB 7 HZ1 DAB 7 11.708 12.150 -0.417 66 H1 4FO 8 H 4FO 8 9.137 13.593 4.677 67 HA 4FO 8 HA 4FO 8 8.359 16.506 4.811 68 HB2 4FO 8 HB2 4FO 8 6.334 15.566 6.077 69 HB3 4FO 8 HB3 4FO 8 7.041 13.941 5.875 70 HG3 4FO 8 HG3 4FO 8 8.574 16.152 7.413 71 HG2 4FO 8 HG2 4FO 8 8.859 14.376 7.378 72 HZ3 4FO 8 HZ3 4FO 8 6.380 15.620 8.538 73 HZ2 4FO 8 HZ1 4FO 8 6.856 13.956 8.593 74 HZ1 4FO 8 HZ2 4FO 8 7.748 15.150 9.402 75 H PHE 9 H PHE 9 6.260 13.700 4.105 76 HA PHE 9 HA PHE 9 5.403 15.123 1.673 77 HB2 PHE 9 HB2 PHE 9 4.488 12.791 1.046 78 HB3 PHE 9 HB3 PHE 9 6.227 13.051 0.950 79 HD1 PHE 9 HD1 PHE 9 7.714 12.118 2.680 80 HD2 PHE 9 HD2 PHE 9 3.550 11.244 2.581 81 HE1 PHE 9 HE1 PHE 9 8.086 10.197 4.171 82 HE2 PHE 9 HE2 PHE 9 3.915 9.322 4.073 83 HZ PHE 9 HZ PHE 9 6.184 8.796 4.871 84 H GLU 10 H GLU 10 4.118 16.359 3.362 85 HA GLU 10 HA GLU 10 2.207 16.741 4.586 86 HB2 GLU 10 HB2 GLU 10 0.181 16.401 3.261 87 HB3 GLU 10 HB3 GLU 10 1.485 17.032 2.264 88 HG2 GLU 10 HG2 GLU 10 1.873 14.884 1.293 89 HG3 GLU 10 HG3 GLU 10 0.744 14.121 2.411 90 H VAL 11 H VAL 11 3.476 14.483 5.579 91 HA VAL 11 HA VAL 11 2.028 12.135 5.747 92 HB VAL 11 HB VAL 11 3.099 11.784 7.954 93 HG11 VAL 11 HG11 VAL 11 4.427 11.092 6.173 94 HG12 VAL 11 HG12 VAL 11 4.716 12.743 5.620 95 HG13 VAL 11 HG13 VAL 11 5.497 12.153 7.088 96 HG21 VAL 11 HG21 VAL 11 3.889 13.446 9.215 97 HG22 VAL 11 HG22 VAL 11 4.763 14.162 7.860 98 HG23 VAL 11 HG23 VAL 11 3.060 14.545 8.112 99 H20 28J 12 H 28J 12 0.529 11.288 7.164 100 H21 28J 12 HA 28J 12 -1.670 13.093 7.809 101 H22 28J 12 HB 28J 12 -0.393 13.680 9.788 102 H23 28J 12 HG21 28J 12 -2.838 13.450 10.157 103 H24 28J 12 HG22 28J 12 -2.697 11.693 10.418 104 H25 28J 12 HG23 28J 12 -1.985 12.831 11.612 105 H26 28J 12 HG12 28J 12 1.124 11.643 9.750 106 H27 28J 12 HG13 28J 12 0.530 12.116 11.375 107 H28 28J 12 HD13 28J 12 -1.395 10.183 10.379 108 H29 28J 12 HD11 28J 12 0.230 9.537 10.000 109 H30 28J 12 HD12 28J 12 -0.180 9.971 11.696 110 H ALA 13 H ALA 13 -3.562 12.123 8.184 111 HA ALA 13 HA ALA 13 -3.865 9.326 8.606 112 HB1 ALA 13 HB1 ALA 13 -5.689 11.589 7.976 113 HB2 ALA 13 HB2 ALA 13 -6.273 9.943 7.729 114 HB3 ALA 13 HB3 ALA 13 -5.720 10.452 9.324 Start of MODEL 14 1 H1 4N3 1 H DVA 1 2.670 2.018 -4.307 2 HA 4N3 1 HA DVA 1 2.800 2.070 -1.565 3 HB 4N3 1 HB DVA 1 0.371 2.181 -1.494 4 HG13 4N3 1 HG13 DVA 1 0.698 3.884 -3.731 5 HG11 4N3 1 HG11 DVA 1 -0.104 4.814 -2.466 6 HG12 4N3 1 HG12 DVA 1 -0.802 3.290 -3.016 7 HG22 4N3 1 HG22 DVA 1 0.352 3.641 0.219 8 HG23 4N3 1 HG23 DVA 1 0.968 4.965 -0.769 9 HG21 4N3 1 HG21 DVA 1 2.080 3.766 -0.109 10 HD2 4N3 1 HD2 DVA 1 1.788 0.051 -1.543 11 HD1 4N3 1 HD1 DVA 1 0.780 -1.058 -2.500 12 HE1 4N3 1 HE1 DVA 1 3.548 -0.438 -3.519 13 HE2 4N3 1 HE2 DVA 1 3.403 -1.524 -2.117 14 HF2 4N3 1 HF2 DVA 1 1.503 -2.653 -3.642 15 HF1 4N3 1 HF1 DVA 1 3.219 -3.081 -3.845 16 HH1 4N3 1 HH1 DVA 1 1.995 -0.776 -5.401 17 HH2 4N3 1 HH2 DVA 1 1.845 -2.450 -5.984 18 HI1 4N3 1 HI1 DVA 1 4.391 -0.839 -5.521 19 HI2 4N3 1 HI2 DVA 1 4.411 -2.612 -5.681 20 HJ1 4N3 1 HJ1 DVA 1 3.021 -2.201 -7.867 21 HJ2 4N3 1 HJ2 DVA 1 4.769 -1.865 -7.905 22 HK3 4N3 1 HK3 DVA 1 4.325 0.538 -7.467 23 HK2 4N3 1 HK2 DVA 1 2.576 0.210 -7.407 24 HK1 4N3 1 HK1 DVA 1 3.470 -0.001 -8.932 25 H1 4FO 2 H 4FO 2 4.336 3.434 -1.085 26 HA 4FO 2 HA 4FO 2 4.476 6.154 -2.391 27 HB2 4FO 2 HB2 4FO 2 6.036 4.587 -3.687 28 HB3 4FO 2 HB3 4FO 2 6.762 6.040 -2.948 29 HG3 4FO 2 HG3 4FO 2 7.033 3.204 -1.705 30 HG2 4FO 2 HG2 4FO 2 7.824 4.729 -1.167 31 HZ3 4FO 2 HZ3 4FO 2 9.236 3.208 -2.599 32 HZ2 4FO 2 HZ1 4FO 2 8.282 3.728 -3.948 33 HZ1 4FO 2 HZ2 4FO 2 9.165 4.839 -3.019 34 H GLY 3 H GLY 3 5.799 3.969 0.134 35 HA2 GLY 3 HA2 GLY 3 6.178 6.380 1.796 36 HA3 GLY 3 HA3 GLY 3 5.372 4.952 2.427 37 H DSN 4 H DSN 4 6.588 3.076 2.856 38 HA DSN 4 HA DSN 4 9.501 3.332 2.671 39 HB2 DSN 4 HB2 DSN 4 9.635 1.023 2.704 40 HB3 DSN 4 HB3 DSN 4 8.060 1.242 1.941 41 HG DSN 4 HG DSN 4 7.113 0.439 3.652 42 H DTR 5 H DTR 5 7.863 4.791 4.635 43 HA DTR 5 HA DTR 5 9.454 4.194 6.953 44 HB2 DTR 5 HB2 DTR 5 7.837 3.457 8.430 45 HB3 DTR 5 HB3 DTR 5 7.302 2.679 6.943 46 HD1 DTR 5 HD1 DTR 5 5.632 4.814 5.528 47 HE1 DTR 5 HE1 DTR 5 3.475 5.766 6.562 48 HZ2 DTR 5 HZ2 DTR 5 2.304 6.006 9.119 49 HH2 DTR 5 HH2 DTR 5 2.766 5.445 11.466 50 HZ3 DTR 5 HZ3 DTR 5 4.828 4.310 12.112 51 HE3 DTR 5 HE3 DTR 5 6.517 3.686 10.436 52 H SER 6 H SER 6 8.383 5.644 8.878 53 HA SER 6 HA SER 6 7.274 8.125 7.928 54 HB2 SER 6 HB2 SER 6 7.006 8.705 10.167 55 HB3 SER 6 HB3 SER 6 6.925 6.945 10.239 56 HG SER 6 HG SER 6 9.313 7.143 10.616 57 H DAB 7 H DAB 7 8.438 9.538 6.886 58 HA DAB 7 HA DAB 7 10.962 10.606 8.108 59 HB2 DAB 7 HB2 DAB 7 12.122 10.624 5.827 60 HB3 DAB 7 HB3 DAB 7 10.809 9.584 5.212 61 HG2 DAB 7 HG2 DAB 7 11.478 7.743 6.763 62 HG3 DAB 7 HG3 DAB 7 12.842 8.727 7.403 63 HD1 DAB 7 HZ3 DAB 7 12.621 8.270 4.447 64 HD2 DAB 7 HZ2 DAB 7 13.981 8.510 5.412 65 HZ1 DAB 7 HZ1 DAB 7 13.210 7.001 5.468 66 H1 4FO 8 H 4FO 8 8.126 11.407 7.659 67 HA 4FO 8 HA 4FO 8 8.447 14.207 6.927 68 HB2 4FO 8 HB2 4FO 8 5.874 14.125 6.681 69 HB3 4FO 8 HB3 4FO 8 5.984 12.372 6.997 70 HG3 4FO 8 HG3 4FO 8 7.044 14.378 9.100 71 HG2 4FO 8 HG2 4FO 8 6.581 12.648 9.281 72 HZ3 4FO 8 HZ3 4FO 8 4.290 13.987 8.328 73 HZ2 4FO 8 HZ1 4FO 8 4.572 13.319 9.900 74 HZ1 4FO 8 HZ2 4FO 8 4.946 14.936 9.555 75 H PHE 9 H PHE 9 6.306 12.030 5.066 76 HA PHE 9 HA PHE 9 7.537 13.124 2.624 77 HB2 PHE 9 HB2 PHE 9 6.404 11.083 1.538 78 HB3 PHE 9 HB3 PHE 9 7.829 10.795 2.531 79 HD1 PHE 9 HD1 PHE 9 7.596 9.825 4.779 80 HD2 PHE 9 HD2 PHE 9 4.268 10.244 2.159 81 HE1 PHE 9 HE1 PHE 9 6.320 8.227 6.149 82 HE2 PHE 9 HE2 PHE 9 2.987 8.648 3.524 83 HZ PHE 9 HZ PHE 9 4.012 7.638 5.523 84 H GLU 10 H GLU 10 5.996 14.960 3.374 85 HA GLU 10 HA GLU 10 4.100 16.184 3.054 86 HB2 GLU 10 HB2 GLU 10 3.799 14.410 0.625 87 HB3 GLU 10 HB3 GLU 10 3.062 15.988 0.861 88 HG2 GLU 10 HG2 GLU 10 6.024 15.479 0.712 89 HG3 GLU 10 HG3 GLU 10 5.023 16.039 -0.627 90 H VAL 11 H VAL 11 3.864 13.782 4.678 91 HA VAL 11 HA VAL 11 1.126 12.896 4.116 92 HB VAL 11 HB VAL 11 2.700 11.102 4.537 93 HG11 VAL 11 HG11 VAL 11 3.802 10.869 6.730 94 HG12 VAL 11 HG12 VAL 11 4.347 12.299 5.851 95 HG13 VAL 11 HG13 VAL 11 3.201 12.465 7.182 96 HG21 VAL 11 HG21 VAL 11 1.201 11.120 7.093 97 HG22 VAL 11 HG22 VAL 11 0.265 11.275 5.607 98 HG23 VAL 11 HG23 VAL 11 1.307 9.874 5.849 99 H20 28J 12 H 28J 12 -0.567 13.464 5.278 100 H21 28J 12 HA 28J 12 -0.422 15.773 7.026 101 H22 28J 12 HB 28J 12 0.397 14.263 8.744 102 H23 28J 12 HG21 28J 12 -1.187 15.999 9.546 103 H24 28J 12 HG22 28J 12 -2.597 14.991 9.136 104 H25 28J 12 HG23 28J 12 -1.496 14.484 10.461 105 H26 28J 12 HG12 28J 12 -0.448 12.129 7.648 106 H27 28J 12 HG13 28J 12 -0.665 12.212 9.426 107 H28 28J 12 HD13 28J 12 -3.121 13.270 8.279 108 H29 28J 12 HD11 28J 12 -2.706 11.790 7.363 109 H30 28J 12 HD12 28J 12 -2.873 11.710 9.152 110 H ALA 13 H ALA 13 -2.318 16.715 7.445 111 HA ALA 13 HA ALA 13 -4.864 15.621 7.086 112 HB1 ALA 13 HB1 ALA 13 -3.750 18.366 7.208 113 HB2 ALA 13 HB2 ALA 13 -5.380 18.174 6.560 114 HB3 ALA 13 HB3 ALA 13 -5.005 17.605 8.186 Start of MODEL 15 1 H1 4N3 1 H DVA 1 3.452 2.929 -6.149 2 HA 4N3 1 HA DVA 1 4.694 2.932 -3.500 3 HB 4N3 1 HB DVA 1 2.381 4.436 -4.689 4 HG13 4N3 1 HG13 DVA 1 3.923 5.098 -2.193 5 HG11 4N3 1 HG11 DVA 1 2.250 5.598 -2.441 6 HG12 4N3 1 HG12 DVA 1 3.511 6.161 -3.540 7 HG22 4N3 1 HG22 DVA 1 1.814 2.300 -3.788 8 HG23 4N3 1 HG23 DVA 1 1.261 3.519 -2.640 9 HG21 4N3 1 HG21 DVA 1 2.739 2.611 -2.319 10 HD2 4N3 1 HD2 DVA 1 3.161 0.384 -4.846 11 HD1 4N3 1 HD1 DVA 1 4.485 -0.582 -5.538 12 HE1 4N3 1 HE1 DVA 1 4.571 0.995 -2.917 13 HE2 4N3 1 HE2 DVA 1 4.515 -0.776 -3.079 14 HF2 4N3 1 HF2 DVA 1 6.768 1.097 -3.942 15 HF1 4N3 1 HF1 DVA 1 6.688 -0.618 -4.417 16 HH1 4N3 1 HH1 DVA 1 6.421 0.135 -1.496 17 HH2 4N3 1 HH2 DVA 1 8.035 0.078 -2.242 18 HI1 4N3 1 HI1 DVA 1 7.079 -2.109 -1.128 19 HI2 4N3 1 HI2 DVA 1 6.100 -2.231 -2.610 20 HJ1 4N3 1 HJ1 DVA 1 9.133 -1.873 -2.625 21 HJ2 4N3 1 HJ2 DVA 1 8.085 -2.271 -4.008 22 HK3 4N3 1 HK3 DVA 1 7.849 -4.484 -3.371 23 HK2 4N3 1 HK2 DVA 1 7.948 -4.105 -1.634 24 HK1 4N3 1 HK1 DVA 1 9.431 -4.172 -2.616 25 H1 4FO 2 H 4FO 2 6.014 4.485 -2.737 26 HA 4FO 2 HA 4FO 2 6.683 6.895 -4.432 27 HB2 4FO 2 HB2 4FO 2 8.508 5.549 -5.141 28 HB3 4FO 2 HB3 4FO 2 9.137 6.551 -3.805 29 HG3 4FO 2 HG3 4FO 2 8.231 3.688 -3.135 30 HG2 4FO 2 HG2 4FO 2 9.455 4.750 -2.351 31 HZ3 4FO 2 HZ3 4FO 2 10.792 4.524 -4.510 32 HZ2 4FO 2 HZ1 4FO 2 10.672 3.111 -3.515 33 HZ1 4FO 2 HZ2 4FO 2 9.736 3.277 -4.919 34 H GLY 3 H GLY 3 7.685 5.305 -1.347 35 HA2 GLY 3 HA2 GLY 3 7.922 7.881 -0.081 36 HA3 GLY 3 HA3 GLY 3 6.494 6.991 0.428 37 H DSN 4 H DSN 4 7.649 4.384 0.312 38 HA DSN 4 HA DSN 4 9.846 4.496 2.241 39 HB2 DSN 4 HB2 DSN 4 9.738 1.921 1.853 40 HB3 DSN 4 HB3 DSN 4 10.386 2.950 0.575 41 HG DSN 4 HG DSN 4 7.846 1.723 0.737 42 H DTR 5 H DTR 5 6.503 4.239 2.192 43 HA DTR 5 HA DTR 5 6.463 2.848 4.788 44 HB2 DTR 5 HB2 DTR 5 4.467 1.881 4.251 45 HB3 DTR 5 HB3 DTR 5 5.080 2.109 2.616 46 HD1 DTR 5 HD1 DTR 5 4.353 4.904 1.799 47 HE1 DTR 5 HE1 DTR 5 1.931 5.774 1.745 48 HZ2 DTR 5 HZ2 DTR 5 -0.556 5.129 2.913 49 HH2 DTR 5 HH2 DTR 5 -1.546 3.503 4.466 50 HZ3 DTR 5 HZ3 DTR 5 -0.190 1.756 5.501 51 HE3 DTR 5 HE3 DTR 5 2.216 1.561 5.023 52 H SER 6 H SER 6 4.325 3.578 6.026 53 HA SER 6 HA SER 6 3.981 6.475 5.864 54 HB2 SER 6 HB2 SER 6 2.492 4.303 7.341 55 HB3 SER 6 HB3 SER 6 2.191 6.017 7.627 56 HG SER 6 HG SER 6 1.327 6.216 5.670 57 H DAB 7 H DAB 7 5.340 7.686 6.922 58 HA DAB 7 HA DAB 7 5.908 7.113 9.839 59 HB2 DAB 7 HB2 DAB 7 8.275 7.735 9.632 60 HB3 DAB 7 HB3 DAB 7 8.059 8.128 7.905 61 HG2 DAB 7 HG2 DAB 7 7.606 5.644 7.451 62 HG3 DAB 7 HG3 DAB 7 8.119 5.281 9.137 63 HD1 DAB 7 HZ3 DAB 7 10.315 5.712 8.578 64 HD2 DAB 7 HZ2 DAB 7 9.745 5.293 7.049 65 HZ1 DAB 7 HZ1 DAB 7 9.924 6.938 7.420 66 H1 4FO 8 H 4FO 8 4.252 8.957 7.983 67 HA 4FO 8 HA 4FO 8 4.324 11.404 9.591 68 HB2 4FO 8 HB2 4FO 8 2.887 12.357 7.712 69 HB3 4FO 8 HB3 4FO 8 3.193 10.864 6.784 70 HG3 4FO 8 HG3 4FO 8 1.732 9.529 8.141 71 HG2 4FO 8 HG2 4FO 8 0.905 11.122 8.014 72 HZ3 4FO 8 HZ3 4FO 8 1.087 11.519 10.200 73 HZ2 4FO 8 HZ1 4FO 8 1.444 9.833 10.370 74 HZ1 4FO 8 HZ2 4FO 8 2.684 10.986 10.281 75 H PHE 9 H PHE 9 4.960 11.330 6.062 76 HA PHE 9 HA PHE 9 7.082 13.308 6.569 77 HB2 PHE 9 HB2 PHE 9 8.355 12.364 4.695 78 HB3 PHE 9 HB3 PHE 9 8.087 11.157 5.948 79 HD1 PHE 9 HD1 PHE 9 6.153 9.522 5.614 80 HD2 PHE 9 HD2 PHE 9 7.752 11.937 2.495 81 HE1 PHE 9 HE1 PHE 9 5.181 8.000 3.942 82 HE2 PHE 9 HE2 PHE 9 6.782 10.420 0.818 83 HZ PHE 9 HZ PHE 9 5.494 8.449 1.541 84 H GLU 10 H GLU 10 4.616 12.102 4.358 85 HA GLU 10 HA GLU 10 4.339 14.808 3.279 86 HB2 GLU 10 HB2 GLU 10 4.959 12.333 1.720 87 HB3 GLU 10 HB3 GLU 10 3.922 13.556 0.997 88 HG2 GLU 10 HG2 GLU 10 5.826 15.189 1.670 89 HG3 GLU 10 HG3 GLU 10 6.803 13.724 1.751 90 H VAL 11 H VAL 11 2.988 11.537 2.807 91 HA VAL 11 HA VAL 11 0.355 12.427 2.334 92 HB VAL 11 HB VAL 11 1.245 10.181 1.693 93 HG11 VAL 11 HG11 VAL 11 1.967 8.690 3.186 94 HG12 VAL 11 HG12 VAL 11 1.924 10.001 4.366 95 HG13 VAL 11 HG13 VAL 11 0.548 8.910 4.208 96 HG21 VAL 11 HG21 VAL 11 -1.295 10.934 2.259 97 HG22 VAL 11 HG22 VAL 11 -0.855 9.380 1.550 98 HG23 VAL 11 HG23 VAL 11 -1.133 9.510 3.286 99 H20 28J 12 H 28J 12 -1.500 12.330 3.595 100 H21 28J 12 HA 28J 12 -0.985 12.985 6.489 101 H22 28J 12 HB 28J 12 -2.659 11.583 7.394 102 H23 28J 12 HG21 28J 12 -4.333 10.297 6.116 103 H24 28J 12 HG22 28J 12 -4.377 11.974 5.517 104 H25 28J 12 HG23 28J 12 -3.547 10.706 4.553 105 H26 28J 12 HG12 28J 12 -1.318 9.802 5.255 106 H27 28J 12 HG13 28J 12 -0.452 10.485 6.669 107 H28 28J 12 HD13 28J 12 -1.056 8.421 7.602 108 H29 28J 12 HD11 28J 12 -2.524 9.346 8.039 109 H30 28J 12 HD12 28J 12 -2.547 8.273 6.597 110 H ALA 13 H ALA 13 -3.499 13.422 7.321 111 HA ALA 13 HA ALA 13 -4.287 15.700 5.627 112 HB1 ALA 13 HB1 ALA 13 -5.978 13.595 6.877 113 HB2 ALA 13 HB2 ALA 13 -6.618 15.236 6.765 114 HB3 ALA 13 HB3 ALA 13 -6.126 14.379 5.304 Start of MODEL 16 1 H1 4N3 1 H DVA 1 2.121 2.060 -2.682 2 HA 4N3 1 HA DVA 1 4.672 1.940 -1.206 3 HB 4N3 1 HB DVA 1 2.830 2.502 0.307 4 HG13 4N3 1 HG13 DVA 1 2.401 5.044 -1.226 5 HG11 4N3 1 HG11 DVA 1 1.386 4.313 0.017 6 HG12 4N3 1 HG12 DVA 1 1.477 3.585 -1.587 7 HG22 4N3 1 HG22 DVA 1 4.057 4.023 1.437 8 HG23 4N3 1 HG23 DVA 1 4.144 5.128 0.065 9 HG21 4N3 1 HG21 DVA 1 5.223 3.736 0.146 10 HD2 4N3 1 HD2 DVA 1 2.717 -1.481 -1.208 11 HD1 4N3 1 HD1 DVA 1 2.339 -0.001 -0.294 12 HE1 4N3 1 HE1 DVA 1 0.219 -0.998 -0.917 13 HE2 4N3 1 HE2 DVA 1 0.450 0.416 -1.972 14 HF2 4N3 1 HF2 DVA 1 1.604 -1.344 -3.590 15 HF1 4N3 1 HF1 DVA 1 -0.173 -1.235 -3.530 16 HH1 4N3 1 HH1 DVA 1 0.152 -3.019 -1.547 17 HH2 4N3 1 HH2 DVA 1 1.657 -3.365 -2.430 18 HI1 4N3 1 HI1 DVA 1 -0.394 -4.749 -3.137 19 HI2 4N3 1 HI2 DVA 1 -1.063 -3.241 -3.807 20 HJ1 4N3 1 HJ1 DVA 1 1.298 -4.868 -4.733 21 HJ2 4N3 1 HJ2 DVA 1 1.374 -3.101 -4.937 22 HK3 4N3 1 HK3 DVA 1 -0.936 -4.861 -5.897 23 HK2 4N3 1 HK2 DVA 1 0.383 -4.272 -6.937 24 HK1 4N3 1 HK1 DVA 1 -0.744 -3.115 -6.188 25 H1 4FO 2 H 4FO 2 6.283 3.121 -1.919 26 HA 4FO 2 HA 4FO 2 5.864 5.087 -4.190 27 HB2 4FO 2 HB2 4FO 2 7.611 3.463 -4.668 28 HB3 4FO 2 HB3 4FO 2 8.341 5.063 -4.363 29 HG3 4FO 2 HG3 4FO 2 8.309 2.918 -2.130 30 HG2 4FO 2 HG2 4FO 2 9.307 4.407 -2.282 31 HZ3 4FO 2 HZ3 4FO 2 10.330 3.372 -4.340 32 HZ2 4FO 2 HZ1 4FO 2 10.687 2.563 -2.852 33 HZ1 4FO 2 HZ2 4FO 2 9.541 1.940 -3.934 34 H GLY 3 H GLY 3 6.463 4.990 -0.775 35 HA2 GLY 3 HA2 GLY 3 6.823 7.912 -0.857 36 HA3 GLY 3 HA3 GLY 3 6.131 7.012 0.485 37 H DSN 4 H DSN 4 7.895 5.102 1.059 38 HA DSN 4 HA DSN 4 10.440 6.519 1.502 39 HB2 DSN 4 HB2 DSN 4 11.441 4.246 1.781 40 HB3 DSN 4 HB3 DSN 4 10.781 4.526 0.170 41 HG DSN 4 HG DSN 4 9.297 3.265 2.222 42 H DTR 5 H DTR 5 7.920 4.563 2.976 43 HA DTR 5 HA DTR 5 9.097 4.357 5.542 44 HB2 DTR 5 HB2 DTR 5 7.149 3.313 6.186 45 HB3 DTR 5 HB3 DTR 5 7.041 3.110 4.440 46 HD1 DTR 5 HD1 DTR 5 5.788 5.679 3.413 47 HE1 DTR 5 HE1 DTR 5 3.439 6.452 4.127 48 HZ2 DTR 5 HZ2 DTR 5 1.646 6.012 6.262 49 HH2 DTR 5 HH2 DTR 5 1.482 4.739 8.357 50 HZ3 DTR 5 HZ3 DTR 5 3.304 3.296 9.105 51 HE3 DTR 5 HE3 DTR 5 5.369 3.065 7.786 52 H SER 6 H SER 6 7.549 5.246 7.455 53 HA SER 6 HA SER 6 6.766 8.001 7.028 54 HB2 SER 6 HB2 SER 6 5.303 7.267 8.590 55 HB3 SER 6 HB3 SER 6 6.373 5.967 9.114 56 HG SER 6 HG SER 6 5.860 8.075 10.463 57 H DAB 7 H DAB 7 8.467 9.273 6.664 58 HA DAB 7 HA DAB 7 10.600 9.487 8.835 59 HB2 DAB 7 HB2 DAB 7 11.809 10.829 6.841 60 HB3 DAB 7 HB3 DAB 7 10.700 9.883 5.813 61 HG2 DAB 7 HG2 DAB 7 12.836 8.762 5.816 62 HG3 DAB 7 HG3 DAB 7 11.715 7.711 6.754 63 HD1 DAB 7 HZ3 DAB 7 14.201 8.922 7.542 64 HD2 DAB 7 HZ2 DAB 7 12.975 9.527 8.528 65 HZ1 DAB 7 HZ1 DAB 7 13.196 7.847 8.455 66 H1 4FO 8 H 4FO 8 8.242 11.148 6.795 67 HA 4FO 8 HA 4FO 8 8.906 13.812 8.095 68 HB2 4FO 8 HB2 4FO 8 6.397 14.277 8.217 69 HB3 4FO 8 HB3 4FO 8 6.112 12.571 7.777 70 HG3 4FO 8 HG3 4FO 8 7.500 12.003 10.015 71 HG2 4FO 8 HG2 4FO 8 5.770 12.496 10.070 72 HZ3 4FO 8 HZ3 4FO 8 8.116 13.991 11.018 73 HZ2 4FO 8 HZ1 4FO 8 6.835 14.909 10.299 74 HZ1 4FO 8 HZ2 4FO 8 6.543 13.876 11.611 75 H PHE 9 H PHE 9 6.473 12.590 5.737 76 HA PHE 9 HA PHE 9 7.472 14.661 3.895 77 HB2 PHE 9 HB2 PHE 9 7.039 13.177 2.019 78 HB3 PHE 9 HB3 PHE 9 8.130 12.391 3.155 79 HD1 PHE 9 HD1 PHE 9 7.102 10.746 4.824 80 HD2 PHE 9 HD2 PHE 9 5.092 12.119 1.332 81 HE1 PHE 9 HE1 PHE 9 5.592 8.806 4.934 82 HE2 PHE 9 HE2 PHE 9 3.579 10.183 1.437 83 HZ PHE 9 HZ PHE 9 3.826 8.524 3.240 84 H GLU 10 H GLU 10 5.331 14.900 5.798 85 HA GLU 10 HA GLU 10 3.225 15.750 5.924 86 HB2 GLU 10 HB2 GLU 10 4.138 17.052 3.910 87 HB3 GLU 10 HB3 GLU 10 3.210 15.935 2.919 88 HG2 GLU 10 HG2 GLU 10 1.707 17.626 3.115 89 HG3 GLU 10 HG3 GLU 10 1.254 16.660 4.517 90 H VAL 11 H VAL 11 3.018 13.274 6.383 91 HA VAL 11 HA VAL 11 1.663 11.656 4.486 92 HB VAL 11 HB VAL 11 1.186 10.153 6.360 93 HG11 VAL 11 HG11 VAL 11 3.287 9.714 5.528 94 HG12 VAL 11 HG12 VAL 11 3.925 11.287 6.012 95 HG13 VAL 11 HG13 VAL 11 3.648 10.036 7.224 96 HG21 VAL 11 HG21 VAL 11 2.310 10.949 8.598 97 HG22 VAL 11 HG22 VAL 11 1.951 12.551 7.954 98 HG23 VAL 11 HG23 VAL 11 0.646 11.393 8.214 99 H20 28J 12 H 28J 12 -0.411 11.362 4.036 100 H21 28J 12 HA 28J 12 -2.782 11.600 4.080 101 H22 28J 12 HB 28J 12 -3.480 13.835 3.717 102 H23 28J 12 HG21 28J 12 -2.397 15.860 4.581 103 H24 28J 12 HG22 28J 12 -2.546 14.741 5.959 104 H25 28J 12 HG23 28J 12 -0.958 14.942 5.143 105 H26 28J 12 HG12 28J 12 -0.493 13.931 2.951 106 H27 28J 12 HG13 28J 12 -1.664 12.826 2.162 107 H28 28J 12 HD13 28J 12 -1.173 15.610 1.509 108 H29 28J 12 HD11 28J 12 -2.362 14.490 0.777 109 H30 28J 12 HD12 28J 12 -2.846 15.511 2.175 110 H ALA 13 H ALA 13 -4.451 13.306 5.371 111 HA ALA 13 HA ALA 13 -4.245 12.342 8.150 112 HB1 ALA 13 HB1 ALA 13 -4.058 14.856 7.771 113 HB2 ALA 13 HB2 ALA 13 -5.771 14.801 7.353 114 HB3 ALA 13 HB3 ALA 13 -5.239 14.305 8.959 Start of MODEL 17 1 H1 4N3 1 H DVA 1 3.385 2.441 -2.136 2 HA 4N3 1 HA DVA 1 3.830 2.690 0.738 3 HB 4N3 1 HB DVA 1 1.652 3.742 0.404 4 HG13 4N3 1 HG13 DVA 1 2.700 5.961 -1.221 5 HG11 4N3 1 HG11 DVA 1 1.130 5.159 -1.267 6 HG12 4N3 1 HG12 DVA 1 2.520 4.421 -2.064 7 HG22 4N3 1 HG22 DVA 1 2.133 5.413 1.826 8 HG23 4N3 1 HG23 DVA 1 3.274 6.165 0.711 9 HG21 4N3 1 HG21 DVA 1 3.786 4.810 1.716 10 HD2 4N3 1 HD2 DVA 1 4.610 0.168 -0.785 11 HD1 4N3 1 HD1 DVA 1 3.612 -0.129 0.657 12 HE1 4N3 1 HE1 DVA 1 2.056 -1.509 -0.818 13 HE2 4N3 1 HE2 DVA 1 3.254 -1.344 -2.124 14 HF2 4N3 1 HF2 DVA 1 3.394 -3.478 -0.633 15 HF1 4N3 1 HF1 DVA 1 4.039 -2.394 0.623 16 HH1 4N3 1 HH1 DVA 1 5.739 -1.595 -1.140 17 HH2 4N3 1 HH2 DVA 1 5.209 -2.973 -2.134 18 HI1 4N3 1 HI1 DVA 1 7.249 -3.449 -0.684 19 HI2 4N3 1 HI2 DVA 1 6.202 -3.250 0.743 20 HJ1 4N3 1 HJ1 DVA 1 5.730 -5.254 -1.519 21 HJ2 4N3 1 HJ2 DVA 1 4.735 -5.075 -0.055 22 HK3 4N3 1 HK3 DVA 1 6.975 -5.469 1.245 23 HK2 4N3 1 HK2 DVA 1 7.585 -6.106 -0.301 24 HK1 4N3 1 HK1 DVA 1 6.187 -6.875 0.490 25 H1 4FO 2 H 4FO 2 5.727 3.510 1.198 26 HA 4FO 2 HA 4FO 2 7.039 5.547 -0.590 27 HB2 4FO 2 HB2 4FO 2 7.989 3.430 -1.452 28 HB3 4FO 2 HB3 4FO 2 9.195 4.414 -0.580 29 HG3 4FO 2 HG3 4FO 2 7.869 1.841 0.555 30 HG2 4FO 2 HG2 4FO 2 9.042 2.902 1.413 31 HZ3 4FO 2 HZ3 4FO 2 10.786 2.093 0.274 32 HZ2 4FO 2 HZ1 4FO 2 9.746 0.774 -0.145 33 HZ1 4FO 2 HZ2 4FO 2 9.971 2.082 -1.200 34 H GLY 3 H GLY 3 7.310 3.642 2.448 35 HA2 GLY 3 HA2 GLY 3 7.477 5.976 4.036 36 HA3 GLY 3 HA3 GLY 3 7.850 4.343 4.568 37 H DSN 4 H DSN 4 9.902 3.872 5.029 38 HA DSN 4 HA DSN 4 12.117 5.051 3.665 39 HB2 DSN 4 HB2 DSN 4 11.922 3.285 6.109 40 HB3 DSN 4 HB3 DSN 4 13.459 3.848 5.454 41 HG DSN 4 HG DSN 4 12.868 2.831 3.471 42 H DTR 5 H DTR 5 10.329 5.788 6.541 43 HA DTR 5 HA DTR 5 12.230 7.960 7.137 44 HB2 DTR 5 HB2 DTR 5 12.076 7.577 9.377 45 HB3 DTR 5 HB3 DTR 5 11.694 5.945 8.834 46 HD1 DTR 5 HD1 DTR 5 8.769 5.831 8.289 47 HE1 DTR 5 HE1 DTR 5 6.965 6.426 10.026 48 HZ2 DTR 5 HZ2 DTR 5 6.760 7.930 12.406 49 HH2 DTR 5 HH2 DTR 5 8.144 9.321 13.884 50 HZ3 DTR 5 HZ3 DTR 5 10.503 9.719 13.400 51 HE3 DTR 5 HE3 DTR 5 11.579 8.741 11.415 52 H SER 6 H SER 6 11.004 9.687 8.573 53 HA SER 6 HA SER 6 8.303 10.149 7.552 54 HB2 SER 6 HB2 SER 6 9.895 11.303 9.828 55 HB3 SER 6 HB3 SER 6 8.450 12.120 9.232 56 HG SER 6 HG SER 6 7.502 9.865 9.507 57 H DAB 7 H DAB 7 8.949 10.619 5.415 58 HA DAB 7 HA DAB 7 10.100 13.418 5.025 59 HB2 DAB 7 HB2 DAB 7 10.597 12.691 2.656 60 HB3 DAB 7 HB3 DAB 7 9.990 11.062 3.054 61 HG2 DAB 7 HG2 DAB 7 11.901 10.419 4.197 62 HG3 DAB 7 HG3 DAB 7 12.354 12.080 4.719 63 HD1 DAB 7 HZ3 DAB 7 13.743 12.137 2.938 64 HD2 DAB 7 HZ2 DAB 7 13.278 10.566 2.543 65 HZ1 DAB 7 HZ1 DAB 7 12.436 11.856 1.837 66 H1 4FO 8 H 4FO 8 7.274 12.064 5.494 67 HA 4FO 8 HA 4FO 8 5.762 13.879 3.625 68 HB2 4FO 8 HB2 4FO 8 3.751 12.758 4.948 69 HB3 4FO 8 HB3 4FO 8 5.028 12.121 6.019 70 HG3 4FO 8 HG3 4FO 8 5.709 14.450 6.689 71 HG2 4FO 8 HG2 4FO 8 3.965 14.125 6.992 72 HZ3 4FO 8 HZ3 4FO 8 3.744 15.203 4.567 73 HZ2 4FO 8 HZ1 4FO 8 3.811 16.163 6.007 74 HZ1 4FO 8 HZ2 4FO 8 5.184 15.941 5.037 75 H PHE 9 H PHE 9 4.944 10.532 4.596 76 HA PHE 9 HA PHE 9 4.479 9.987 1.739 77 HB2 PHE 9 HB2 PHE 9 5.146 7.665 2.114 78 HB3 PHE 9 HB3 PHE 9 6.453 8.761 2.552 79 HD1 PHE 9 HD1 PHE 9 6.807 9.296 4.993 80 HD2 PHE 9 HD2 PHE 9 4.285 6.137 3.658 81 HE1 PHE 9 HE1 PHE 9 6.933 8.258 7.221 82 HE2 PHE 9 HE2 PHE 9 4.406 5.095 5.884 83 HZ PHE 9 HZ PHE 9 5.730 6.156 7.669 84 H GLU 10 H GLU 10 3.493 9.389 5.064 85 HA GLU 10 HA GLU 10 0.891 8.442 4.054 86 HB2 GLU 10 HB2 GLU 10 2.478 6.885 5.472 87 HB3 GLU 10 HB3 GLU 10 1.820 7.800 6.821 88 HG2 GLU 10 HG2 GLU 10 -0.422 7.131 6.237 89 HG3 GLU 10 HG3 GLU 10 0.170 6.305 4.797 90 H VAL 11 H VAL 11 2.253 9.799 7.062 91 HA VAL 11 HA VAL 11 -0.095 10.984 7.976 92 HB VAL 11 HB VAL 11 1.808 10.715 9.443 93 HG11 VAL 11 HG11 VAL 11 3.451 12.918 8.686 94 HG12 VAL 11 HG12 VAL 11 3.876 11.210 8.807 95 HG13 VAL 11 HG13 VAL 11 3.244 11.857 7.292 96 HG21 VAL 11 HG21 VAL 11 1.454 12.594 10.689 97 HG22 VAL 11 HG22 VAL 11 1.610 13.677 9.305 98 HG23 VAL 11 HG23 VAL 11 0.124 12.757 9.542 99 H20 28J 12 H 28J 12 -1.315 12.413 7.020 100 H21 28J 12 HA 28J 12 -0.302 14.153 4.854 101 H22 28J 12 HB 28J 12 0.288 15.452 6.963 102 H23 28J 12 HG21 28J 12 -1.781 16.720 5.019 103 H24 28J 12 HG22 28J 12 -0.681 17.637 6.080 104 H25 28J 12 HG23 28J 12 -0.004 16.609 4.771 105 H26 28J 12 HG12 28J 12 -1.871 16.693 7.934 106 H27 28J 12 HG13 28J 12 -2.744 15.247 7.332 107 H28 28J 12 HD13 28J 12 -1.695 13.773 8.883 108 H29 28J 12 HD11 28J 12 -0.252 14.816 9.067 109 H30 28J 12 HD12 28J 12 -1.800 15.295 9.846 110 H ALA 13 H ALA 13 -1.854 15.093 3.613 111 HA ALA 13 HA ALA 13 -4.643 14.785 4.118 112 HB1 ALA 13 HB1 ALA 13 -3.996 15.114 1.319 113 HB2 ALA 13 HB2 ALA 13 -4.852 16.200 2.415 114 HB3 ALA 13 HB3 ALA 13 -3.091 16.239 2.332 Start of MODEL 18 1 H1 4N3 1 H DVA 1 1.521 1.749 -1.002 2 HA 4N3 1 HA DVA 1 4.054 1.308 -0.132 3 HB 4N3 1 HB DVA 1 2.283 2.468 1.172 4 HG13 4N3 1 HG13 DVA 1 1.606 4.607 0.793 5 HG11 4N3 1 HG11 DVA 1 2.022 4.158 -0.861 6 HG12 4N3 1 HG12 DVA 1 3.158 5.096 0.110 7 HG22 4N3 1 HG22 DVA 1 3.833 3.195 2.622 8 HG23 4N3 1 HG23 DVA 1 4.514 4.341 1.468 9 HG21 4N3 1 HG21 DVA 1 4.996 2.646 1.416 10 HD2 4N3 1 HD2 DVA 1 4.386 0.028 -3.072 11 HD1 4N3 1 HD1 DVA 1 3.520 -0.550 -1.629 12 HE1 4N3 1 HE1 DVA 1 2.930 -2.164 -3.255 13 HE2 4N3 1 HE2 DVA 1 1.557 -1.035 -3.324 14 HF2 4N3 1 HF2 DVA 1 3.945 -1.180 -5.221 15 HF1 4N3 1 HF1 DVA 1 2.804 0.187 -5.199 16 HH1 4N3 1 HH1 DVA 1 1.996 -1.324 -6.895 17 HH2 4N3 1 HH2 DVA 1 0.928 -1.551 -5.489 18 HI1 4N3 1 HI1 DVA 1 2.797 -3.399 -4.868 19 HI2 4N3 1 HI2 DVA 1 1.420 -3.779 -5.931 20 HJ1 4N3 1 HJ1 DVA 1 3.105 -2.816 -7.805 21 HJ2 4N3 1 HJ2 DVA 1 3.147 -4.521 -7.297 22 HK3 4N3 1 HK3 DVA 1 4.782 -3.464 -5.402 23 HK2 4N3 1 HK2 DVA 1 5.083 -2.302 -6.716 24 HK1 4N3 1 HK1 DVA 1 5.387 -4.037 -6.976 25 H1 4FO 2 H 4FO 2 6.044 2.224 -0.262 26 HA 4FO 2 HA 4FO 2 6.654 3.927 -2.687 27 HB2 4FO 2 HB2 4FO 2 8.215 2.153 -2.594 28 HB3 4FO 2 HB3 4FO 2 9.065 3.547 -1.875 29 HG3 4FO 2 HG3 4FO 2 8.337 2.475 0.488 30 HG2 4FO 2 HG2 4FO 2 9.736 1.843 -0.452 31 HZ3 4FO 2 HZ3 4FO 2 8.767 -0.142 -0.273 32 HZ2 4FO 2 HZ1 4FO 2 7.218 0.504 0.155 33 HZ1 4FO 2 HZ2 4FO 2 7.701 0.387 -1.466 34 H GLY 3 H GLY 3 7.026 4.016 0.882 35 HA2 GLY 3 HA2 GLY 3 7.268 6.941 0.611 36 HA3 GLY 3 HA3 GLY 3 6.641 6.107 2.024 37 H DSN 4 H DSN 4 8.287 4.571 3.066 38 HA DSN 4 HA DSN 4 10.943 5.848 3.044 39 HB2 DSN 4 HB2 DSN 4 10.282 3.018 3.890 40 HB3 DSN 4 HB3 DSN 4 11.890 3.728 3.747 41 HG DSN 4 HG DSN 4 10.902 2.386 1.923 42 H DTR 5 H DTR 5 8.260 4.772 4.983 43 HA DTR 5 HA DTR 5 9.619 5.356 7.482 44 HB2 DTR 5 HB2 DTR 5 7.853 4.320 8.552 45 HB3 DTR 5 HB3 DTR 5 7.820 3.500 6.993 46 HD1 DTR 5 HD1 DTR 5 6.185 5.357 5.195 47 HE1 DTR 5 HE1 DTR 5 3.717 5.902 5.682 48 HZ2 DTR 5 HZ2 DTR 5 1.960 5.874 7.890 49 HH2 DTR 5 HH2 DTR 5 1.951 5.340 10.288 50 HZ3 DTR 5 HZ3 DTR 5 3.969 4.554 11.415 51 HE3 DTR 5 HE3 DTR 5 6.083 4.269 10.189 52 H SER 6 H SER 6 7.902 6.556 9.082 53 HA SER 6 HA SER 6 6.634 8.835 7.862 54 HB2 SER 6 HB2 SER 6 5.762 9.307 9.968 55 HB3 SER 6 HB3 SER 6 5.968 7.557 10.046 56 HG SER 6 HG SER 6 7.473 7.798 11.507 57 H DAB 7 H DAB 7 7.748 10.451 7.096 58 HA DAB 7 HA DAB 7 9.902 11.733 8.808 59 HB2 DAB 7 HB2 DAB 7 11.352 12.150 6.922 60 HB3 DAB 7 HB3 DAB 7 10.092 11.651 5.761 61 HG2 DAB 7 HG2 DAB 7 10.537 9.377 5.963 62 HG3 DAB 7 HG3 DAB 7 11.197 9.483 7.634 63 HD1 DAB 7 HZ3 DAB 7 13.253 9.597 6.703 64 HD2 DAB 7 HZ2 DAB 7 12.548 9.423 5.183 65 HZ1 DAB 7 HZ1 DAB 7 12.825 10.990 5.767 66 H1 4FO 8 H 4FO 8 6.914 12.034 7.784 67 HA 4FO 8 HA 4FO 8 6.852 15.000 7.759 68 HB2 4FO 8 HB2 4FO 8 4.421 14.751 7.460 69 HB3 4FO 8 HB3 4FO 8 4.623 13.048 6.967 70 HG3 4FO 8 HG3 4FO 8 3.710 13.605 9.424 71 HG2 4FO 8 HG2 4FO 8 5.448 13.889 9.793 72 HZ3 4FO 8 HZ3 4FO 8 6.005 11.697 9.516 73 HZ2 4FO 8 HZ1 4FO 8 4.366 11.485 10.033 74 HZ1 4FO 8 HZ2 4FO 8 4.786 11.393 8.393 75 H PHE 9 H PHE 9 5.547 12.736 5.285 76 HA PHE 9 HA PHE 9 6.340 14.735 3.277 77 HB2 PHE 9 HB2 PHE 9 7.039 12.999 1.753 78 HB3 PHE 9 HB3 PHE 9 7.901 12.789 3.274 79 HD1 PHE 9 HD1 PHE 9 6.684 11.171 4.986 80 HD2 PHE 9 HD2 PHE 9 6.127 11.143 0.766 81 HE1 PHE 9 HE1 PHE 9 5.904 8.841 5.108 82 HE2 PHE 9 HE2 PHE 9 5.344 8.813 0.881 83 HZ PHE 9 HZ PHE 9 5.231 7.659 3.054 84 H GLU 10 H GLU 10 4.195 12.084 4.162 85 HA GLU 10 HA GLU 10 2.080 13.312 2.576 86 HB2 GLU 10 HB2 GLU 10 3.079 10.497 2.191 87 HB3 GLU 10 HB3 GLU 10 1.445 10.971 1.746 88 HG2 GLU 10 HG2 GLU 10 2.205 12.445 0.088 89 HG3 GLU 10 HG3 GLU 10 3.855 12.421 0.709 90 H VAL 11 H VAL 11 1.351 13.844 4.727 91 HA VAL 11 HA VAL 11 -0.068 11.596 5.990 92 HB VAL 11 HB VAL 11 0.315 12.584 8.200 93 HG11 VAL 11 HG11 VAL 11 1.832 10.848 7.361 94 HG12 VAL 11 HG12 VAL 11 2.887 12.099 6.698 95 HG13 VAL 11 HG13 VAL 11 2.656 11.971 8.442 96 HG21 VAL 11 HG21 VAL 11 2.224 14.313 8.298 97 HG22 VAL 11 HG22 VAL 11 1.831 14.621 6.607 98 HG23 VAL 11 HG23 VAL 11 0.610 14.869 7.855 99 H20 28J 12 H 28J 12 -1.268 13.078 4.097 100 H21 28J 12 HA 28J 12 -3.336 14.198 3.720 101 H22 28J 12 HB 28J 12 -3.168 16.546 3.988 102 H23 28J 12 HG21 28J 12 -2.743 16.428 6.560 103 H24 28J 12 HG22 28J 12 -1.010 16.236 6.195 104 H25 28J 12 HG23 28J 12 -1.867 17.730 5.684 105 H26 28J 12 HG12 28J 12 -0.251 15.521 3.893 106 H27 28J 12 HG13 28J 12 -1.416 15.437 2.533 107 H28 28J 12 HD13 28J 12 -1.653 18.101 2.923 108 H29 28J 12 HD11 28J 12 -0.073 17.910 3.743 109 H30 28J 12 HD12 28J 12 -0.244 17.427 2.019 110 H ALA 13 H ALA 13 -4.743 16.038 5.108 111 HA ALA 13 HA ALA 13 -5.383 15.429 7.748 112 HB1 ALA 13 HB1 ALA 13 -7.693 16.349 7.075 113 HB2 ALA 13 HB2 ALA 13 -6.291 17.411 6.938 114 HB3 ALA 13 HB3 ALA 13 -6.953 16.635 5.499 Start of MODEL 19 1 H1 4N3 1 H DVA 1 0.480 2.157 0.595 2 HA 4N3 1 HA DVA 1 3.071 0.898 1.120 3 HB 4N3 1 HB DVA 1 1.862 1.925 3.019 4 HG13 4N3 1 HG13 DVA 1 2.460 4.597 1.780 5 HG11 4N3 1 HG11 DVA 1 1.462 4.236 3.188 6 HG12 4N3 1 HG12 DVA 1 0.905 3.788 1.575 7 HG22 4N3 1 HG22 DVA 1 3.769 2.709 4.031 8 HG23 4N3 1 HG23 DVA 1 4.284 3.614 2.608 9 HG21 4N3 1 HG21 DVA 1 4.460 1.860 2.649 10 HD2 4N3 1 HD2 DVA 1 0.336 -0.453 1.759 11 HD1 4N3 1 HD1 DVA 1 -0.609 -1.042 0.371 12 HE1 4N3 1 HE1 DVA 1 1.430 -2.287 -0.431 13 HE2 4N3 1 HE2 DVA 1 2.286 -1.768 1.041 14 HF2 4N3 1 HF2 DVA 1 -0.085 -3.654 0.785 15 HF1 4N3 1 HF1 DVA 1 0.252 -2.817 2.320 16 HH1 4N3 1 HH1 DVA 1 2.478 -4.288 0.881 17 HH2 4N3 1 HH2 DVA 1 1.323 -5.193 1.888 18 HI1 4N3 1 HI1 DVA 1 2.651 -2.699 2.988 19 HI2 4N3 1 HI2 DVA 1 1.989 -4.098 3.867 20 HJ1 4N3 1 HJ1 DVA 1 4.354 -4.421 1.987 21 HJ2 4N3 1 HJ2 DVA 1 3.852 -5.469 3.335 22 HK3 4N3 1 HK3 DVA 1 4.350 -2.761 4.298 23 HK2 4N3 1 HK2 DVA 1 5.772 -3.370 3.417 24 HK1 4N3 1 HK1 DVA 1 5.122 -4.285 4.798 25 H1 4FO 2 H 4FO 2 4.853 1.411 0.102 26 HA 4FO 2 HA 4FO 2 4.986 3.344 -2.123 27 HB2 4FO 2 HB2 4FO 2 6.446 1.431 -2.283 28 HB3 4FO 2 HB3 4FO 2 7.450 2.885 -2.031 29 HG3 4FO 2 HG3 4FO 2 7.946 0.536 -0.708 30 HG2 4FO 2 HG2 4FO 2 6.770 1.263 0.446 31 HZ3 4FO 2 HZ3 4FO 2 8.410 3.378 -0.009 32 HZ2 4FO 2 HZ1 4FO 2 8.610 2.236 1.278 33 HZ1 4FO 2 HZ2 4FO 2 9.488 2.092 -0.165 34 H GLY 3 H GLY 3 6.211 3.399 1.254 35 HA2 GLY 3 HA2 GLY 3 6.435 6.323 0.936 36 HA3 GLY 3 HA3 GLY 3 6.118 5.500 2.456 37 H DSN 4 H DSN 4 8.533 6.512 0.189 38 HA DSN 4 HA DSN 4 10.793 6.718 0.339 39 HB2 DSN 4 HB2 DSN 4 11.979 4.784 0.712 40 HB3 DSN 4 HB3 DSN 4 10.367 4.095 0.518 41 HG DSN 4 HG DSN 4 10.852 3.255 2.402 42 H DTR 5 H DTR 5 8.955 7.757 2.486 43 HA DTR 5 HA DTR 5 11.071 8.410 4.402 44 HB2 DTR 5 HB2 DTR 5 10.086 7.368 6.116 45 HB3 DTR 5 HB3 DTR 5 8.891 6.711 5.002 46 HD1 DTR 5 HD1 DTR 5 6.559 8.110 4.761 47 HE1 DTR 5 HE1 DTR 5 5.347 9.625 6.452 48 HZ2 DTR 5 HZ2 DTR 5 5.952 11.012 8.835 49 HH2 DTR 5 HH2 DTR 5 7.838 11.411 10.359 50 HZ3 DTR 5 HZ3 DTR 5 10.031 10.424 9.941 51 HE3 DTR 5 HE3 DTR 5 10.431 8.993 7.980 52 H SER 6 H SER 6 10.674 10.379 5.600 53 HA SER 6 HA SER 6 8.464 12.067 4.883 54 HB2 SER 6 HB2 SER 6 9.144 12.525 7.043 55 HB3 SER 6 HB3 SER 6 10.853 12.311 6.663 56 HG SER 6 HG SER 6 9.216 14.550 6.340 57 H DAB 7 H DAB 7 8.351 12.815 2.899 58 HA DAB 7 HA DAB 7 10.374 14.786 1.963 59 HB2 DAB 7 HB2 DAB 7 10.395 13.663 -0.405 60 HB3 DAB 7 HB3 DAB 7 9.806 12.196 0.422 61 HG2 DAB 7 HG2 DAB 7 11.843 11.770 1.515 62 HG3 DAB 7 HG3 DAB 7 12.448 13.460 1.386 63 HD1 DAB 7 HZ3 DAB 7 12.211 11.378 -0.798 64 HD2 DAB 7 HZ2 DAB 7 12.489 13.009 -1.115 65 HZ1 DAB 7 HZ1 DAB 7 13.640 12.158 -0.208 66 H1 4FO 8 H 4FO 8 7.711 14.953 2.892 67 HA 4FO 8 HA 4FO 8 6.385 16.671 1.009 68 HB2 4FO 8 HB2 4FO 8 4.264 16.102 2.356 69 HB3 4FO 8 HB3 4FO 8 5.235 14.889 3.232 70 HG3 4FO 8 HG3 4FO 8 6.785 16.892 4.001 71 HG2 4FO 8 HG2 4FO 8 5.147 16.707 4.723 72 HZ3 4FO 8 HZ3 4FO 8 4.684 18.771 4.102 73 HZ2 4FO 8 HZ1 4FO 8 6.161 18.925 3.211 74 HZ1 4FO 8 HZ2 4FO 8 4.765 18.290 2.489 75 H PHE 9 H PHE 9 4.922 13.514 1.843 76 HA PHE 9 HA PHE 9 4.388 13.166 -1.033 77 HB2 PHE 9 HB2 PHE 9 4.306 10.754 -0.626 78 HB3 PHE 9 HB3 PHE 9 5.852 11.418 -0.106 79 HD1 PHE 9 HD1 PHE 9 6.253 11.802 2.334 80 HD2 PHE 9 HD2 PHE 9 2.892 9.635 0.877 81 HE1 PHE 9 HE1 PHE 9 5.932 10.808 4.562 82 HE2 PHE 9 HE2 PHE 9 2.565 8.638 3.102 83 HZ PHE 9 HZ PHE 9 4.085 9.225 4.949 84 H GLU 10 H GLU 10 2.788 14.712 0.826 85 HA GLU 10 HA GLU 10 0.594 15.074 1.306 86 HB2 GLU 10 HB2 GLU 10 -0.037 12.664 -0.394 87 HB3 GLU 10 HB3 GLU 10 -1.077 14.037 -0.043 88 HG2 GLU 10 HG2 GLU 10 0.635 15.456 -1.263 89 HG3 GLU 10 HG3 GLU 10 1.334 13.939 -1.825 90 H VAL 11 H VAL 11 1.699 14.038 3.371 91 HA VAL 11 HA VAL 11 0.855 11.470 4.202 92 HB VAL 11 HB VAL 11 1.567 12.102 6.423 93 HG11 VAL 11 HG11 VAL 11 3.714 11.977 5.839 94 HG12 VAL 11 HG12 VAL 11 3.172 12.130 4.167 95 HG13 VAL 11 HG13 VAL 11 3.672 13.562 5.067 96 HG21 VAL 11 HG21 VAL 11 0.897 14.756 5.493 97 HG22 VAL 11 HG22 VAL 11 1.107 14.161 7.140 98 HG23 VAL 11 HG23 VAL 11 2.505 14.711 6.217 99 H20 28J 12 H 28J 12 -0.285 11.496 6.546 100 H21 28J 12 HA 28J 12 -3.111 12.087 5.886 101 H22 28J 12 HB 28J 12 -2.177 14.258 6.938 102 H23 28J 12 HG21 28J 12 -4.555 12.886 8.396 103 H24 28J 12 HG22 28J 12 -4.280 14.638 8.224 104 H25 28J 12 HG23 28J 12 -4.647 13.647 6.770 105 H26 28J 12 HG12 28J 12 -2.413 12.768 9.615 106 H27 28J 12 HG13 28J 12 -0.865 12.794 8.710 107 H28 28J 12 HD13 28J 12 -0.439 15.028 9.212 108 H29 28J 12 HD11 28J 12 -2.151 15.510 9.018 109 H30 28J 12 HD12 28J 12 -1.613 14.740 10.551 110 H ALA 13 H ALA 13 -4.610 11.162 7.318 111 HA ALA 13 HA ALA 13 -3.566 9.098 9.106 112 HB1 ALA 13 HB1 ALA 13 -6.446 9.846 8.632 113 HB2 ALA 13 HB2 ALA 13 -5.783 8.899 9.965 114 HB3 ALA 13 HB3 ALA 13 -5.413 10.618 9.836 Start of MODEL 20 1 H1 4N3 1 H DVA 1 -0.121 0.784 2.305 2 HA 4N3 1 HA DVA 1 1.783 0.501 4.474 3 HB 4N3 1 HB DVA 1 -0.173 1.513 5.587 4 HG13 4N3 1 HG13 DVA 1 0.240 3.780 3.639 5 HG11 4N3 1 HG11 DVA 1 -0.877 3.779 5.003 6 HG12 4N3 1 HG12 DVA 1 -1.128 2.667 3.657 7 HG22 4N3 1 HG22 DVA 1 1.168 2.756 6.888 8 HG23 4N3 1 HG23 DVA 1 1.642 3.811 5.557 9 HG21 4N3 1 HG21 DVA 1 2.444 2.257 5.779 10 HD2 4N3 1 HD2 DVA 1 1.453 -1.946 3.821 11 HD1 4N3 1 HD1 DVA 1 -0.056 -2.861 3.597 12 HE1 4N3 1 HE1 DVA 1 0.845 -3.079 1.458 13 HE2 4N3 1 HE2 DVA 1 -0.054 -1.559 1.241 14 HF2 4N3 1 HF2 DVA 1 2.862 -1.635 2.140 15 HF1 4N3 1 HF1 DVA 1 1.937 -0.232 1.552 16 HH1 4N3 1 HH1 DVA 1 3.135 -0.825 -0.378 17 HH2 4N3 1 HH2 DVA 1 1.623 -1.732 -0.620 18 HI1 4N3 1 HI1 DVA 1 4.333 -2.760 0.294 19 HI2 4N3 1 HI2 DVA 1 2.845 -3.660 0.676 20 HJ1 4N3 1 HJ1 DVA 1 3.496 -2.743 -2.156 21 HJ2 4N3 1 HJ2 DVA 1 2.314 -3.970 -1.641 22 HK3 4N3 1 HK3 DVA 1 3.902 -5.609 -1.505 23 HK2 4N3 1 HK2 DVA 1 5.082 -4.524 -0.731 24 HK1 4N3 1 HK1 DVA 1 4.897 -4.520 -2.502 25 H1 4FO 2 H 4FO 2 3.601 1.718 4.266 26 HA 4FO 2 HA 4FO 2 3.783 3.715 1.982 27 HB2 4FO 2 HB2 4FO 2 4.804 1.421 1.346 28 HB3 4FO 2 HB3 4FO 2 5.812 2.885 1.182 29 HG3 4FO 2 HG3 4FO 2 6.600 0.456 2.450 30 HG2 4FO 2 HG2 4FO 2 6.242 1.573 3.815 31 HZ3 4FO 2 HZ3 4FO 2 7.891 3.046 3.217 32 HZ2 4FO 2 HZ1 4FO 2 8.612 1.567 2.675 33 HZ1 4FO 2 HZ2 4FO 2 7.855 2.623 1.586 34 H GLY 3 H GLY 3 6.481 4.353 2.387 35 HA2 GLY 3 HA2 GLY 3 6.505 6.455 4.008 36 HA3 GLY 3 HA3 GLY 3 6.708 5.163 5.181 37 H DSN 4 H DSN 4 8.040 5.337 1.910 38 HA DSN 4 HA DSN 4 10.178 5.364 1.130 39 HB2 DSN 4 HB2 DSN 4 11.622 3.812 2.056 40 HB3 DSN 4 HB3 DSN 4 10.090 3.273 2.741 41 HG DSN 4 HG DSN 4 12.054 3.645 4.171 42 H DTR 5 H DTR 5 9.169 7.631 2.731 43 HA DTR 5 HA DTR 5 11.658 9.047 2.957 44 HB2 DTR 5 HB2 DTR 5 11.782 9.407 5.227 45 HB3 DTR 5 HB3 DTR 5 11.128 7.771 5.214 46 HD1 DTR 5 HD1 DTR 5 8.125 8.109 4.932 47 HE1 DTR 5 HE1 DTR 5 6.705 9.371 6.669 48 HZ2 DTR 5 HZ2 DTR 5 7.090 11.315 8.679 49 HH2 DTR 5 HH2 DTR 5 8.882 12.665 9.679 50 HZ3 DTR 5 HZ3 DTR 5 11.187 12.491 8.892 51 HE3 DTR 5 HE3 DTR 5 11.796 10.956 7.068 52 H SER 6 H SER 6 11.054 11.328 4.084 53 HA SER 6 HA SER 6 8.394 12.223 3.368 54 HB2 SER 6 HB2 SER 6 8.913 13.475 5.181 55 HB3 SER 6 HB3 SER 6 10.648 13.267 4.945 56 HG SER 6 HG SER 6 9.564 15.456 4.613 57 H DAB 7 H DAB 7 8.101 12.241 1.234 58 HA DAB 7 HA DAB 7 9.509 14.389 -0.327 59 HB2 DAB 7 HB2 DAB 7 9.548 12.721 -2.368 60 HB3 DAB 7 HB3 DAB 7 9.411 11.436 -1.138 61 HG2 DAB 7 HG2 DAB 7 11.585 11.806 -0.259 62 HG3 DAB 7 HG3 DAB 7 11.762 13.440 -0.992 63 HD1 DAB 7 HZ3 DAB 7 12.689 12.433 -2.792 64 HD2 DAB 7 HZ2 DAB 7 12.591 10.964 -1.972 65 HZ1 DAB 7 HZ1 DAB 7 11.322 11.393 -3.011 66 H1 4FO 8 H 4FO 8 6.847 13.805 0.933 67 HA 4FO 8 HA 4FO 8 5.079 14.751 -1.258 68 HB2 4FO 8 HB2 4FO 8 3.252 14.372 0.544 69 HB3 4FO 8 HB3 4FO 8 4.564 13.832 1.627 70 HG3 4FO 8 HG3 4FO 8 4.652 16.675 0.411 71 HG2 4FO 8 HG2 4FO 8 5.510 16.002 1.843 72 HZ3 4FO 8 HZ3 4FO 8 2.598 15.868 2.078 73 HZ2 4FO 8 HZ1 4FO 8 3.799 16.431 3.192 74 HZ1 4FO 8 HZ2 4FO 8 3.226 17.427 1.945 75 H PHE 9 H PHE 9 4.416 11.960 0.886 76 HA PHE 9 HA PHE 9 3.658 10.471 -1.542 77 HB2 PHE 9 HB2 PHE 9 4.189 8.405 -0.310 78 HB3 PHE 9 HB3 PHE 9 5.592 9.460 -0.441 79 HD1 PHE 9 HD1 PHE 9 6.278 10.826 1.541 80 HD2 PHE 9 HD2 PHE 9 3.345 7.751 1.782 81 HE1 PHE 9 HE1 PHE 9 6.569 10.745 3.983 82 HE2 PHE 9 HE2 PHE 9 3.630 7.666 4.224 83 HZ PHE 9 HZ PHE 9 5.243 9.165 5.328 84 H GLU 10 H GLU 10 1.931 12.258 -0.139 85 HA GLU 10 HA GLU 10 -0.215 12.362 0.607 86 HB2 GLU 10 HB2 GLU 10 -0.367 9.386 0.136 87 HB3 GLU 10 HB3 GLU 10 -1.693 10.540 0.156 88 HG2 GLU 10 HG2 GLU 10 0.485 10.332 -1.908 89 HG3 GLU 10 HG3 GLU 10 -1.213 9.900 -2.107 90 H VAL 11 H VAL 11 1.371 12.518 2.627 91 HA VAL 11 HA VAL 11 0.464 10.533 4.608 92 HB VAL 11 HB VAL 11 2.922 10.593 4.257 93 HG11 VAL 11 HG11 VAL 11 4.237 12.471 4.812 94 HG12 VAL 11 HG12 VAL 11 2.941 13.085 3.783 95 HG13 VAL 11 HG13 VAL 11 2.867 13.316 5.530 96 HG21 VAL 11 HG21 VAL 11 1.700 10.107 6.484 97 HG22 VAL 11 HG22 VAL 11 3.445 10.359 6.507 98 HG23 VAL 11 HG23 VAL 11 2.359 11.660 6.998 99 H20 28J 12 H 28J 12 -0.749 11.157 6.233 100 H21 28J 12 HA 28J 12 -1.927 13.814 6.268 101 H22 28J 12 HB 28J 12 0.264 14.385 7.355 102 H23 28J 12 HG21 28J 12 -2.084 14.589 9.373 103 H24 28J 12 HG22 28J 12 -0.725 15.722 9.165 104 H25 28J 12 HG23 28J 12 -1.972 15.581 7.879 105 H26 28J 12 HG12 28J 12 -0.653 12.578 9.687 106 H27 28J 12 HG13 28J 12 0.525 12.067 8.435 107 H28 28J 12 HD13 28J 12 1.910 12.852 10.243 108 H29 28J 12 HD11 28J 12 1.911 14.210 9.077 109 H30 28J 12 HD12 28J 12 0.870 14.295 10.541 110 H ALA 13 H ALA 13 -3.888 13.538 6.682 111 HA ALA 13 HA ALA 13 -4.933 11.133 7.775 112 HB1 ALA 13 HB1 ALA 13 -4.294 12.001 9.898 113 HB2 ALA 13 HB2 ALA 13 -4.988 13.580 9.528 114 HB3 ALA 13 HB3 ALA 13 -6.043 12.186 9.758
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