NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
627893 | 5mf3 | 34065 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 1H1 ACE 1 -0.514 0.000 -0.890 2 H2 ACE 1 2H1 ACE 1 1.028 0.000 0.000 3 H3 ACE 1 3H1 ACE 1 -0.514 0.000 0.890 4 H AIB 2 HN AIB 2 2.062 1.771 0.171 5 HB11 AIB 2 1HB1 AIB 2 3.018 5.316 0.514 6 HB12 AIB 2 2HB1 AIB 2 3.318 3.638 1.137 7 HB13 AIB 2 3HB1 AIB 2 3.452 3.985 -0.639 8 HB21 AIB 2 1HB2 AIB 2 0.089 5.413 0.929 9 HB22 AIB 2 2HB2 AIB 2 -0.110 3.760 1.652 10 HB23 AIB 2 3HB2 AIB 2 1.322 4.782 2.101 11 H ASN 3 HN ASN 3 0.765 2.735 -2.119 12 HA ASN 3 HA ASN 3 0.736 5.153 -3.684 13 HB2 ASN 3 2HB ASN 3 0.683 2.278 -4.192 14 HB3 ASN 3 3HB ASN 3 -0.408 3.171 -5.247 15 HD21 ASN 3 1HD2 ASN 3 2.813 3.768 -3.877 16 HD22 ASN 3 2HD2 ASN 3 3.566 4.155 -5.383 17 H ILE 4 HN ILE 4 -1.527 3.373 -1.843 18 HA ILE 4 HA ILE 4 -3.868 4.235 -3.284 19 HB ILE 4 HB ILE 4 -3.720 3.088 -0.495 20 HG12 ILE 4 2HG1 ILE 4 -2.650 1.570 -2.085 21 HG13 ILE 4 3HG1 ILE 4 -4.197 0.915 -1.560 22 HG21 ILE 4 1HG2 ILE 4 -5.910 3.774 -2.361 23 HG22 ILE 4 2HG2 ILE 4 -6.074 2.270 -1.457 24 HG23 ILE 4 3HG2 ILE 4 -5.871 3.796 -0.598 25 HD11 ILE 4 1HD1 ILE 4 -4.698 2.440 -3.871 26 HD12 ILE 4 2HD1 ILE 4 -3.276 1.447 -4.197 27 HD13 ILE 4 3HD1 ILE 4 -4.781 0.689 -3.675 28 H ILE 5 HN ILE 5 -1.967 5.366 -0.589 29 HA ILE 5 HA ILE 5 -3.872 7.162 0.496 30 HB ILE 5 HB ILE 5 -0.858 7.150 0.656 31 HG12 ILE 5 2HG1 ILE 5 -3.016 6.309 2.604 32 HG13 ILE 5 3HG1 ILE 5 -1.934 5.235 1.724 33 HG21 ILE 5 1HG2 ILE 5 -1.617 9.411 0.992 34 HG22 ILE 5 2HG2 ILE 5 -2.850 8.867 2.128 35 HG23 ILE 5 3HG2 ILE 5 -1.143 8.724 2.546 36 HD11 ILE 5 1HD1 ILE 5 -0.870 5.299 3.725 37 HD12 ILE 5 2HD1 ILE 5 -0.094 6.679 2.948 38 HD13 ILE 5 3HD1 ILE 5 -1.413 6.937 4.090 39 H AIB 6 HN AIB 6 -1.694 7.226 -2.222 40 HB11 AIB 6 1HB1 AIB 6 -0.977 7.666 -4.160 41 HB12 AIB 6 2HB1 AIB 6 -1.573 9.037 -5.189 42 HB13 AIB 6 3HB1 AIB 6 -0.078 9.242 -4.180 43 HB21 AIB 6 1HB2 AIB 6 -1.977 11.029 -1.788 44 HB22 AIB 6 2HB2 AIB 6 -0.416 10.106 -1.758 45 HB23 AIB 6 3HB2 AIB 6 -0.834 11.138 -3.191 46 HA PRO 7 HA PRO 7 -5.322 10.068 -5.424 47 HB2 PRO 7 2HB PRO 7 -6.836 7.819 -5.568 48 HB3 PRO 7 3HB PRO 7 -5.479 8.135 -6.656 49 HG2 PRO 7 2HG PRO 7 -5.580 6.424 -4.201 50 HG3 PRO 7 3HG PRO 7 -4.819 6.090 -5.767 51 HD2 PRO 7 2HD PRO 7 -3.411 6.928 -3.612 52 HD3 PRO 7 3HD PRO 7 -2.957 7.356 -5.274 53 H LEU 8 HN LEU 8 -5.230 8.555 -2.343 54 HA LEU 8 HA LEU 8 -7.912 8.655 -1.570 55 HB2 LEU 8 2HB LEU 8 -5.388 8.204 -0.338 56 HB3 LEU 8 3HB LEU 8 -6.294 9.341 0.658 57 HG LEU 8 HG LEU 8 -7.129 6.555 -0.137 58 HD11 LEU 8 1HD1 LEU 8 -7.128 6.258 2.354 59 HD12 LEU 8 2HD1 LEU 8 -6.323 7.822 2.471 60 HD13 LEU 8 3HD1 LEU 8 -5.538 6.488 1.626 61 HD21 LEU 8 1HD2 LEU 8 -8.704 8.853 0.676 62 HD22 LEU 8 2HD2 LEU 8 -8.887 7.489 1.780 63 HD23 LEU 8 3HD2 LEU 8 -9.225 7.284 0.061 64 H LEU 9 HN LEU 9 -5.379 11.124 -1.394 65 HA LEU 9 HA LEU 9 -7.465 13.104 -0.750 66 HB2 LEU 9 2HB LEU 9 -5.593 14.466 0.201 67 HB3 LEU 9 3HB LEU 9 -5.981 12.993 1.087 68 HG LEU 9 HG LEU 9 -3.942 12.280 -0.695 69 HD11 LEU 9 1HD1 LEU 9 -2.164 13.905 0.023 70 HD12 LEU 9 2HD1 LEU 9 -3.460 14.968 0.568 71 HD13 LEU 9 3HD1 LEU 9 -3.337 14.530 -1.136 72 HD21 LEU 9 1HD2 LEU 9 -2.672 11.903 1.322 73 HD22 LEU 9 2HD2 LEU 9 -4.351 11.436 1.590 74 HD23 LEU 9 3HD2 LEU 9 -3.746 12.962 2.236 75 H AIB 10 HN AIB 10 -6.437 11.974 -3.356 76 HB11 AIB 10 1HB1 AIB 10 -4.926 12.140 -6.059 77 HB12 AIB 10 2HB1 AIB 10 -6.611 11.744 -5.514 78 HB13 AIB 10 3HB1 AIB 10 -6.339 13.033 -6.763 79 HB21 AIB 10 1HB2 AIB 10 -4.037 14.327 -5.745 80 HB22 AIB 10 2HB2 AIB 10 -4.381 15.125 -4.152 81 HB23 AIB 10 3HB2 AIB 10 -3.725 13.433 -4.198 82 HA PRO 11 HA PRO 11 -8.858 16.076 -6.269 83 HB2 PRO 11 2HB PRO 11 -11.225 15.338 -5.163 84 HB3 PRO 11 3HB PRO 11 -10.551 14.558 -6.598 85 HG2 PRO 11 2HG PRO 11 -10.478 13.660 -3.743 86 HG3 PRO 11 3HG PRO 11 -10.792 12.710 -5.207 87 HD2 PRO 11 2HD PRO 11 -8.386 12.719 -3.965 88 HD3 PRO 11 3HD PRO 11 -8.552 12.529 -5.722 89 HN1 DCL 12 HN DCL 12 -8.215 15.200 -3.004 90 HA DCL 12 HA DCL 12 -9.761 17.360 -1.638 91 HC1 DCL 12 2HB1 DCL 12 -6.837 18.038 -1.430 92 HC2 DCL 12 3HB1 DCL 12 -7.557 18.343 -3.068 93 HB1 DCL 12 2HB DCL 12 -7.444 15.508 -0.876 94 HB2 DCL 12 3HB DCL 12 -7.924 16.880 0.210 95 HG DCL 12 HG DCL 12 -9.849 14.717 -0.826 96 HD11 DCL 12 1HD1 DCL 12 -10.941 15.766 1.480 97 HD12 DCL 12 2HD1 DCL 12 -10.007 17.211 0.902 98 HD13 DCL 12 3HD1 DCL 12 -11.266 16.456 -0.166 99 HD21 DCL 12 1HD2 DCL 12 -9.272 14.743 2.080 100 HD22 DCL 12 2HD2 DCL 12 -9.307 13.361 0.904 101 HD23 DCL 12 3HD2 DCL 12 -7.806 14.367 1.081 102 HXT DCL 12 4H1 DCL 12 -8.569 20.146 -2.116 Start of MODEL 2 1 H1 ACE 1 1H1 ACE 1 0.439 0.074 -1.180 2 H2 ACE 1 2H1 ACE 1 0.849 0.090 0.552 3 H3 ACE 1 3H1 ACE 1 -0.856 0.091 0.041 4 H AIB 2 HN AIB 2 2.216 1.850 -0.110 5 HB11 AIB 2 1HB1 AIB 2 3.588 4.042 -0.984 6 HB12 AIB 2 2HB1 AIB 2 3.195 5.395 0.159 7 HB13 AIB 2 3HB1 AIB 2 3.507 3.726 0.801 8 HB21 AIB 2 1HB2 AIB 2 0.281 5.506 0.675 9 HB22 AIB 2 2HB2 AIB 2 0.101 3.862 1.420 10 HB23 AIB 2 3HB2 AIB 2 1.549 4.883 1.812 11 H ASN 3 HN ASN 3 0.849 2.796 -2.366 12 HA ASN 3 HA ASN 3 0.777 5.198 -3.954 13 HB2 ASN 3 2HB ASN 3 0.334 2.283 -4.476 14 HB3 ASN 3 3HB ASN 3 -0.242 3.462 -5.651 15 HD21 ASN 3 1HD2 ASN 3 2.478 1.871 -4.305 16 HD22 ASN 3 2HD2 ASN 3 3.675 2.561 -5.342 17 H ILE 4 HN ILE 4 -1.431 3.446 -2.023 18 HA ILE 4 HA ILE 4 -3.814 4.301 -3.396 19 HB ILE 4 HB ILE 4 -3.563 3.168 -0.608 20 HG12 ILE 4 2HG1 ILE 4 -4.099 1.740 -3.223 21 HG13 ILE 4 3HG1 ILE 4 -2.592 1.668 -2.317 22 HG21 ILE 4 1HG2 ILE 4 -5.910 3.381 -2.490 23 HG22 ILE 4 2HG2 ILE 4 -5.918 2.526 -0.948 24 HG23 ILE 4 3HG2 ILE 4 -5.682 4.273 -0.985 25 HD11 ILE 4 1HD1 ILE 4 -5.070 0.205 -1.940 26 HD12 ILE 4 2HD1 ILE 4 -3.438 -0.156 -1.375 27 HD13 ILE 4 3HD1 ILE 4 -4.469 0.937 -0.452 28 H ILE 5 HN ILE 5 -1.823 5.452 -0.775 29 HA ILE 5 HA ILE 5 -3.686 7.266 0.353 30 HB ILE 5 HB ILE 5 -0.669 7.244 0.416 31 HG12 ILE 5 2HG1 ILE 5 -2.765 6.430 2.440 32 HG13 ILE 5 3HG1 ILE 5 -1.716 5.344 1.536 33 HG21 ILE 5 1HG2 ILE 5 -1.409 9.512 0.755 34 HG22 ILE 5 2HG2 ILE 5 -2.607 8.982 1.935 35 HG23 ILE 5 3HG2 ILE 5 -0.887 8.837 2.298 36 HD11 ILE 5 1HD1 ILE 5 -0.471 5.410 3.392 37 HD12 ILE 5 2HD1 ILE 5 0.110 6.938 2.729 38 HD13 ILE 5 3HD1 ILE 5 -1.175 6.933 3.936 39 H AIB 6 HN AIB 6 -1.596 7.295 -2.435 40 HB11 AIB 6 1HB1 AIB 6 -1.514 9.157 -5.423 41 HB12 AIB 6 2HB1 AIB 6 -0.008 9.210 -4.412 42 HB13 AIB 6 3HB1 AIB 6 -1.023 7.705 -4.452 43 HB21 AIB 6 1HB2 AIB 6 -1.849 11.098 -2.023 44 HB22 AIB 6 2HB2 AIB 6 -0.288 10.174 -2.047 45 HB23 AIB 6 3HB2 AIB 6 -0.760 11.197 -3.470 46 HA PRO 7 HA PRO 7 -5.315 10.120 -5.547 47 HB2 PRO 7 2HB PRO 7 -6.841 7.876 -5.619 48 HB3 PRO 7 3HB PRO 7 -5.519 8.175 -6.753 49 HG2 PRO 7 2HG PRO 7 -5.548 6.489 -4.280 50 HG3 PRO 7 3HG PRO 7 -4.838 6.136 -5.866 51 HD2 PRO 7 2HD PRO 7 -3.358 6.990 -3.765 52 HD3 PRO 7 3HD PRO 7 -2.957 7.400 -5.445 53 H LEU 8 HN LEU 8 -5.129 8.638 -2.455 54 HA LEU 8 HA LEU 8 -7.784 8.756 -1.597 55 HB2 LEU 8 2HB LEU 8 -5.223 8.308 -0.442 56 HB3 LEU 8 3HB LEU 8 -6.092 9.459 0.570 57 HG LEU 8 HG LEU 8 -6.962 6.667 -0.168 58 HD11 LEU 8 1HD1 LEU 8 -6.991 6.904 2.552 59 HD12 LEU 8 2HD1 LEU 8 -5.587 7.874 2.110 60 HD13 LEU 8 3HD1 LEU 8 -5.687 6.188 1.604 61 HD21 LEU 8 1HD2 LEU 8 -9.018 7.611 -0.044 62 HD22 LEU 8 2HD2 LEU 8 -8.455 8.982 0.912 63 HD23 LEU 8 3HD2 LEU 8 -8.733 7.421 1.686 64 H LEU 9 HN LEU 9 -5.238 11.217 -1.528 65 HA LEU 9 HA LEU 9 -7.295 13.211 -0.838 66 HB2 LEU 9 2HB LEU 9 -4.372 13.658 -0.391 67 HB3 LEU 9 3HB LEU 9 -5.749 14.436 0.387 68 HG LEU 9 HG LEU 9 -4.802 11.612 0.876 69 HD11 LEU 9 1HD1 LEU 9 -4.502 12.747 3.224 70 HD12 LEU 9 2HD1 LEU 9 -4.350 14.212 2.254 71 HD13 LEU 9 3HD1 LEU 9 -3.244 12.863 1.993 72 HD21 LEU 9 1HD2 LEU 9 -7.276 12.009 1.069 73 HD22 LEU 9 2HD2 LEU 9 -6.919 13.160 2.357 74 HD23 LEU 9 3HD2 LEU 9 -6.484 11.460 2.546 75 H AIB 10 HN AIB 10 -6.356 12.051 -3.464 76 HB11 AIB 10 1HB1 AIB 10 -6.605 11.801 -5.614 77 HB12 AIB 10 2HB1 AIB 10 -6.363 13.075 -6.883 78 HB13 AIB 10 3HB1 AIB 10 -4.934 12.179 -6.211 79 HB21 AIB 10 1HB2 AIB 10 -4.307 15.162 -4.319 80 HB22 AIB 10 2HB2 AIB 10 -3.660 13.472 -4.450 81 HB23 AIB 10 3HB2 AIB 10 -4.045 14.416 -5.951 82 HA PRO 11 HA PRO 11 -8.856 16.132 -6.339 83 HB2 PRO 11 2HB PRO 11 -11.188 15.415 -5.148 84 HB3 PRO 11 3HB PRO 11 -10.564 14.617 -6.597 85 HG2 PRO 11 2HG PRO 11 -10.401 13.749 -3.736 86 HG3 PRO 11 3HG PRO 11 -10.766 12.785 -5.179 87 HD2 PRO 11 2HD PRO 11 -8.321 12.798 -4.016 88 HD3 PRO 11 3HD PRO 11 -8.545 12.590 -5.765 89 HN1 DCL 12 HN DCL 12 -8.092 15.296 -3.094 90 HA DCL 12 HA DCL 12 -9.590 17.480 -1.703 91 HC1 DCL 12 2HB1 DCL 12 -6.641 18.114 -1.614 92 HC2 DCL 12 3HB1 DCL 12 -7.443 18.446 -3.208 93 HB1 DCL 12 2HB DCL 12 -7.270 15.613 -0.987 94 HB2 DCL 12 3HB DCL 12 -7.705 17.001 0.097 95 HG DCL 12 HG DCL 12 -9.679 14.845 -0.861 96 HD11 DCL 12 1HD1 DCL 12 -11.022 16.663 -0.203 97 HD12 DCL 12 2HD1 DCL 12 -10.748 15.899 1.421 98 HD13 DCL 12 3HD1 DCL 12 -9.753 17.330 0.909 99 HD21 DCL 12 1HD2 DCL 12 -7.601 14.671 1.150 100 HD22 DCL 12 2HD2 DCL 12 -9.206 14.755 1.993 101 HD23 DCL 12 3HD2 DCL 12 -8.901 13.472 0.745 102 HXT DCL 12 4H1 DCL 12 -8.375 20.254 -2.186 Start of MODEL 3 1 H1 ACE 1 1H1 ACE 1 -0.116 0.028 -1.108 2 H2 ACE 1 2H1 ACE 1 0.883 0.037 0.365 3 H3 ACE 1 3H1 ACE 1 -0.889 0.151 0.491 4 H AIB 2 HN AIB 2 2.129 1.718 -0.038 5 HB11 AIB 2 1HB1 AIB 2 3.316 5.200 0.097 6 HB12 AIB 2 2HB1 AIB 2 3.554 3.516 0.728 7 HB13 AIB 2 3HB1 AIB 2 3.600 3.831 -1.059 8 HB21 AIB 2 1HB2 AIB 2 1.654 4.713 1.825 9 HB22 AIB 2 2HB2 AIB 2 0.550 5.570 0.668 10 HB23 AIB 2 3HB2 AIB 2 0.077 3.955 1.349 11 H ASN 3 HN ASN 3 0.817 2.669 -2.345 12 HA ASN 3 HA ASN 3 0.806 5.036 -3.987 13 HB2 ASN 3 2HB ASN 3 0.690 2.165 -4.399 14 HB3 ASN 3 3HB ASN 3 -0.499 3.004 -5.392 15 HD21 ASN 3 1HD2 ASN 3 2.879 2.572 -4.709 16 HD22 ASN 3 2HD2 ASN 3 3.473 3.330 -6.143 17 H ILE 4 HN ILE 4 -1.437 3.395 -1.996 18 HA ILE 4 HA ILE 4 -3.802 4.319 -3.360 19 HB ILE 4 HB ILE 4 -3.511 3.137 -0.595 20 HG12 ILE 4 2HG1 ILE 4 -4.424 1.802 -3.150 21 HG13 ILE 4 3HG1 ILE 4 -2.791 1.671 -2.505 22 HG21 ILE 4 1HG2 ILE 4 -6.055 2.610 -1.539 23 HG22 ILE 4 2HG2 ILE 4 -5.617 3.812 -0.327 24 HG23 ILE 4 3HG2 ILE 4 -5.762 4.281 -2.021 25 HD11 ILE 4 1HD1 ILE 4 -4.403 -0.225 -2.012 26 HD12 ILE 4 2HD1 ILE 4 -3.509 0.445 -0.648 27 HD13 ILE 4 3HD1 ILE 4 -5.197 0.889 -0.900 28 H ILE 5 HN ILE 5 -1.746 5.416 -0.769 29 HA ILE 5 HA ILE 5 -3.523 7.288 0.387 30 HB ILE 5 HB ILE 5 -0.505 7.231 0.351 31 HG12 ILE 5 2HG1 ILE 5 -1.684 5.324 1.466 32 HG13 ILE 5 3HG1 ILE 5 -0.684 6.278 2.556 33 HG21 ILE 5 1HG2 ILE 5 -1.048 9.470 0.800 34 HG22 ILE 5 2HG2 ILE 5 -2.434 9.023 1.794 35 HG23 ILE 5 3HG2 ILE 5 -0.797 8.739 2.386 36 HD11 ILE 5 1HD1 ILE 5 -2.418 6.712 3.856 37 HD12 ILE 5 2HD1 ILE 5 -3.369 7.298 2.491 38 HD13 ILE 5 3HD1 ILE 5 -3.355 5.579 2.883 39 H AIB 6 HN AIB 6 -1.502 7.256 -2.454 40 HB11 AIB 6 1HB1 AIB 6 0.040 9.247 -4.541 41 HB12 AIB 6 2HB1 AIB 6 -0.829 7.659 -4.409 42 HB13 AIB 6 3HB1 AIB 6 -1.506 8.982 -5.452 43 HB21 AIB 6 1HB2 AIB 6 -1.713 11.074 -2.078 44 HB22 AIB 6 2HB2 AIB 6 -0.164 10.131 -2.098 45 HB23 AIB 6 3HB2 AIB 6 -0.631 11.139 -3.532 46 HA PRO 7 HA PRO 7 -5.230 10.088 -5.538 47 HB2 PRO 7 2HB PRO 7 -6.772 7.854 -5.578 48 HB3 PRO 7 3HB PRO 7 -5.462 8.138 -6.730 49 HG2 PRO 7 2HG PRO 7 -5.471 6.467 -4.246 50 HG3 PRO 7 3HG PRO 7 -4.784 6.100 -5.839 51 HD2 PRO 7 2HD PRO 7 -3.272 6.956 -3.763 52 HD3 PRO 7 3HD PRO 7 -2.889 7.353 -5.450 53 H LEU 8 HN LEU 8 -5.017 8.620 -2.440 54 HA LEU 8 HA LEU 8 -7.660 8.765 -1.551 55 HB2 LEU 8 2HB LEU 8 -5.089 8.297 -0.426 56 HB3 LEU 8 3HB LEU 8 -5.936 9.459 0.593 57 HG LEU 8 HG LEU 8 -6.840 6.673 -0.125 58 HD11 LEU 8 1HD1 LEU 8 -5.413 6.296 1.595 59 HD12 LEU 8 2HD1 LEU 8 -6.832 6.751 2.537 60 HD13 LEU 8 3HD1 LEU 8 -5.563 7.935 2.228 61 HD21 LEU 8 1HD2 LEU 8 -8.820 7.932 -0.075 62 HD22 LEU 8 2HD2 LEU 8 -8.258 8.924 1.271 63 HD23 LEU 8 3HD2 LEU 8 -8.685 7.233 1.538 64 H LEU 9 HN LEU 9 -5.092 11.202 -1.528 65 HA LEU 9 HA LEU 9 -7.121 13.218 -0.815 66 HB2 LEU 9 2HB LEU 9 -4.268 12.895 -0.029 67 HB3 LEU 9 3HB LEU 9 -4.921 14.525 -0.181 68 HG LEU 9 HG LEU 9 -6.543 14.093 1.542 69 HD11 LEU 9 1HD1 LEU 9 -7.184 11.859 1.201 70 HD12 LEU 9 2HD1 LEU 9 -6.398 11.879 2.780 71 HD13 LEU 9 3HD1 LEU 9 -5.530 11.270 1.370 72 HD21 LEU 9 1HD2 LEU 9 -4.193 14.715 2.156 73 HD22 LEU 9 2HD2 LEU 9 -3.897 13.008 2.488 74 HD23 LEU 9 3HD2 LEU 9 -5.101 13.893 3.425 75 H AIB 10 HN AIB 10 -6.228 12.037 -3.450 76 HB11 AIB 10 1HB1 AIB 10 -4.833 12.227 -6.301 77 HB12 AIB 10 2HB1 AIB 10 -6.410 11.724 -5.557 78 HB13 AIB 10 3HB1 AIB 10 -6.378 13.017 -6.830 79 HB21 AIB 10 1HB2 AIB 10 -3.916 14.324 -5.982 80 HB22 AIB 10 2HB2 AIB 10 -4.181 15.156 -4.393 81 HB23 AIB 10 3HB2 AIB 10 -3.544 13.458 -4.433 82 HA PRO 11 HA PRO 11 -8.739 16.120 -6.312 83 HB2 PRO 11 2HB PRO 11 -11.061 15.421 -5.090 84 HB3 PRO 11 3HB PRO 11 -10.459 14.614 -6.543 85 HG2 PRO 11 2HG PRO 11 -10.267 13.755 -3.682 86 HG3 PRO 11 3HG PRO 11 -10.655 12.788 -5.117 87 HD2 PRO 11 2HD PRO 11 -8.196 12.791 -3.984 88 HD3 PRO 11 3HD PRO 11 -8.443 12.578 -5.729 89 HN1 DCL 12 HN DCL 12 -8.121 15.213 -3.016 90 HA DCL 12 HA DCL 12 -9.504 17.528 -1.710 91 HC1 DCL 12 2HB1 DCL 12 -6.451 17.771 -1.627 92 HC2 DCL 12 3HB1 DCL 12 -7.345 18.442 -3.057 93 HB1 DCL 12 2HB DCL 12 -7.389 15.482 -0.836 94 HB2 DCL 12 3HB DCL 12 -7.855 16.876 0.227 95 HG DCL 12 HG DCL 12 -9.831 14.836 -0.955 96 HD11 DCL 12 1HD1 DCL 12 -11.183 16.663 -0.396 97 HD12 DCL 12 2HD1 DCL 12 -11.026 15.950 1.266 98 HD13 DCL 12 3HD1 DCL 12 -9.965 17.337 0.767 99 HD21 DCL 12 1HD2 DCL 12 -8.529 13.575 0.598 100 HD22 DCL 12 2HD2 DCL 12 -8.402 14.968 1.755 101 HD23 DCL 12 3HD2 DCL 12 -9.988 14.112 1.533 102 HXT DCL 12 4H1 DCL 12 -7.927 20.165 -1.687 Start of MODEL 4 1 H1 ACE 1 1H1 ACE 1 -0.844 0.006 -0.319 2 H2 ACE 1 2H1 ACE 1 0.894 -0.016 -0.703 3 H3 ACE 1 3H1 ACE 1 0.358 0.018 0.994 4 H AIB 2 HN AIB 2 2.219 1.756 0.048 5 HB11 AIB 2 1HB1 AIB 2 3.684 3.378 -0.301 6 HB12 AIB 2 2HB1 AIB 2 3.315 5.151 -0.423 7 HB13 AIB 2 3HB1 AIB 2 3.336 4.337 1.199 8 HB21 AIB 2 1HB2 AIB 2 -0.258 4.522 0.922 9 HB22 AIB 2 2HB2 AIB 2 1.017 3.943 2.076 10 HB23 AIB 2 3HB2 AIB 2 1.173 5.573 1.291 11 H ASN 3 HN ASN 3 0.823 2.685 -2.194 12 HA ASN 3 HA ASN 3 0.839 5.047 -3.838 13 HB2 ASN 3 2HB ASN 3 0.288 2.141 -4.280 14 HB3 ASN 3 3HB ASN 3 -0.276 3.303 -5.477 15 HD21 ASN 3 1HD2 ASN 3 1.779 1.211 -5.636 16 HD22 ASN 3 2HD2 ASN 3 3.225 2.016 -6.131 17 H ILE 4 HN ILE 4 -1.435 3.435 -1.860 18 HA ILE 4 HA ILE 4 -3.784 4.368 -3.244 19 HB ILE 4 HB ILE 4 -3.606 3.303 -0.426 20 HG12 ILE 4 2HG1 ILE 4 -2.627 1.682 -1.962 21 HG13 ILE 4 3HG1 ILE 4 -4.199 1.113 -1.411 22 HG21 ILE 4 1HG2 ILE 4 -5.830 3.876 -2.325 23 HG22 ILE 4 2HG2 ILE 4 -6.000 2.555 -1.171 24 HG23 ILE 4 3HG2 ILE 4 -5.716 4.197 -0.595 25 HD11 ILE 4 1HD1 ILE 4 -5.180 1.931 -3.528 26 HD12 ILE 4 2HD1 ILE 4 -3.557 2.349 -4.075 27 HD13 ILE 4 3HD1 ILE 4 -3.972 0.667 -3.750 28 H ILE 5 HN ILE 5 -1.716 5.496 -0.682 29 HA ILE 5 HA ILE 5 -3.474 7.378 0.477 30 HB ILE 5 HB ILE 5 -0.461 7.274 0.383 31 HG12 ILE 5 2HG1 ILE 5 -1.792 5.514 1.651 32 HG13 ILE 5 3HG1 ILE 5 -0.597 6.403 2.589 33 HG21 ILE 5 1HG2 ILE 5 -0.849 9.544 0.711 34 HG22 ILE 5 2HG2 ILE 5 -2.300 9.257 1.670 35 HG23 ILE 5 3HG2 ILE 5 -0.710 8.915 2.353 36 HD11 ILE 5 1HD1 ILE 5 -3.264 7.596 2.613 37 HD12 ILE 5 2HD1 ILE 5 -3.173 5.986 3.329 38 HD13 ILE 5 3HD1 ILE 5 -2.142 7.282 3.937 39 H AIB 6 HN AIB 6 -1.496 7.327 -2.400 40 HB11 AIB 6 1HB1 AIB 6 -0.027 9.349 -4.553 41 HB12 AIB 6 2HB1 AIB 6 -0.806 7.723 -4.343 42 HB13 AIB 6 3HB1 AIB 6 -1.576 8.968 -5.418 43 HB21 AIB 6 1HB2 AIB 6 -0.729 11.221 -3.545 44 HB22 AIB 6 2HB2 AIB 6 -1.778 11.137 -2.067 45 HB23 AIB 6 3HB2 AIB 6 -0.202 10.238 -2.115 46 HA PRO 7 HA PRO 7 -5.305 10.029 -5.497 47 HB2 PRO 7 2HB PRO 7 -6.795 7.759 -5.493 48 HB3 PRO 7 3HB PRO 7 -5.500 8.056 -6.659 49 HG2 PRO 7 2HG PRO 7 -5.452 6.422 -4.152 50 HG3 PRO 7 3HG PRO 7 -4.768 6.047 -5.745 51 HD2 PRO 7 2HD PRO 7 -3.262 6.968 -3.692 52 HD3 PRO 7 3HD PRO 7 -2.900 7.349 -5.388 53 H LEU 8 HN LEU 8 -5.033 8.615 -2.380 54 HA LEU 8 HA LEU 8 -7.672 8.706 -1.470 55 HB2 LEU 8 2HB LEU 8 -5.080 8.327 -0.359 56 HB3 LEU 8 3HB LEU 8 -5.950 9.484 0.647 57 HG LEU 8 HG LEU 8 -6.783 6.663 -0.015 58 HD11 LEU 8 1HD1 LEU 8 -5.038 6.834 1.675 59 HD12 LEU 8 2HD1 LEU 8 -6.564 6.323 2.394 60 HD13 LEU 8 3HD1 LEU 8 -6.015 7.988 2.583 61 HD21 LEU 8 1HD2 LEU 8 -8.802 7.843 0.033 62 HD22 LEU 8 2HD2 LEU 8 -8.255 8.909 1.328 63 HD23 LEU 8 3HD2 LEU 8 -8.623 7.218 1.672 64 H LEU 9 HN LEU 9 -5.168 11.211 -1.503 65 HA LEU 9 HA LEU 9 -7.247 13.184 -0.815 66 HB2 LEU 9 2HB LEU 9 -4.324 13.691 -0.434 67 HB3 LEU 9 3HB LEU 9 -5.699 14.461 0.354 68 HG LEU 9 HG LEU 9 -4.692 11.666 0.884 69 HD11 LEU 9 1HD1 LEU 9 -3.294 13.619 1.690 70 HD12 LEU 9 2HD1 LEU 9 -3.833 12.476 2.919 71 HD13 LEU 9 3HD1 LEU 9 -4.651 14.028 2.740 72 HD21 LEU 9 1HD2 LEU 9 -7.170 12.022 1.113 73 HD22 LEU 9 2HD2 LEU 9 -6.811 13.204 2.372 74 HD23 LEU 9 3HD2 LEU 9 -6.341 11.516 2.585 75 H AIB 10 HN AIB 10 -6.337 11.984 -3.434 76 HB11 AIB 10 1HB1 AIB 10 -6.622 11.685 -5.572 77 HB12 AIB 10 2HB1 AIB 10 -6.429 12.936 -6.872 78 HB13 AIB 10 3HB1 AIB 10 -4.971 12.080 -6.212 79 HB21 AIB 10 1HB2 AIB 10 -3.697 13.463 -4.434 80 HB22 AIB 10 2HB2 AIB 10 -4.085 14.263 -6.016 81 HB23 AIB 10 3HB2 AIB 10 -4.375 15.145 -4.456 82 HA PRO 11 HA PRO 11 -8.960 15.963 -6.343 83 HB2 PRO 11 2HB PRO 11 -11.257 15.234 -5.093 84 HB3 PRO 11 3HB PRO 11 -10.647 14.416 -6.536 85 HG2 PRO 11 2HG PRO 11 -10.415 13.610 -3.662 86 HG3 PRO 11 3HG PRO 11 -10.792 12.610 -5.077 87 HD2 PRO 11 2HD PRO 11 -8.325 12.688 -3.963 88 HD3 PRO 11 3HD PRO 11 -8.580 12.440 -5.702 89 HN1 DCL 12 HN DCL 12 -8.123 15.207 -3.097 90 HA DCL 12 HA DCL 12 -9.629 17.396 -1.722 91 HC1 DCL 12 2HB1 DCL 12 -6.611 17.940 -2.047 92 HC2 DCL 12 3HB1 DCL 12 -7.817 18.601 -3.231 93 HB1 DCL 12 2HB DCL 12 -7.264 15.583 -1.014 94 HB2 DCL 12 3HB DCL 12 -7.703 16.985 0.050 95 HG DCL 12 HG DCL 12 -9.658 14.778 -0.825 96 HD11 DCL 12 1HD1 DCL 12 -9.727 17.256 0.980 97 HD12 DCL 12 2HD1 DCL 12 -10.967 16.661 -0.205 98 HD13 DCL 12 3HD1 DCL 12 -10.766 15.827 1.396 99 HD21 DCL 12 1HD2 DCL 12 -8.708 13.452 0.735 100 HD22 DCL 12 2HD2 DCL 12 -7.567 14.771 1.237 101 HD23 DCL 12 3HD2 DCL 12 -9.216 14.661 1.989 102 HXT DCL 12 4H1 DCL 12 -8.275 20.173 -1.651 Start of MODEL 5 1 H1 ACE 1 1H1 ACE 1 -0.445 -0.016 0.766 2 H2 ACE 1 2H1 ACE 1 -0.325 -0.016 -1.010 3 H3 ACE 1 3H1 ACE 1 1.153 -0.028 -0.018 4 H AIB 2 HN AIB 2 2.206 1.734 0.053 5 HB11 AIB 2 1HB1 AIB 2 3.282 4.341 1.273 6 HB12 AIB 2 2HB1 AIB 2 3.676 3.343 -0.190 7 HB13 AIB 2 3HB1 AIB 2 3.318 5.114 -0.368 8 HB21 AIB 2 1HB2 AIB 2 -0.295 4.480 0.916 9 HB22 AIB 2 2HB2 AIB 2 0.953 3.883 2.089 10 HB23 AIB 2 3HB2 AIB 2 1.125 5.527 1.338 11 H ASN 3 HN ASN 3 0.865 2.701 -2.206 12 HA ASN 3 HA ASN 3 0.917 5.093 -3.806 13 HB2 ASN 3 2HB ASN 3 0.754 2.222 -4.267 14 HB3 ASN 3 3HB ASN 3 -0.347 3.122 -5.306 15 HD21 ASN 3 1HD2 ASN 3 1.029 2.325 -7.021 16 HD22 ASN 3 2HD2 ASN 3 2.481 3.180 -7.406 17 H ILE 4 HN ILE 4 -1.403 3.443 -1.914 18 HA ILE 4 HA ILE 4 -3.718 4.397 -3.338 19 HB ILE 4 HB ILE 4 -3.553 3.233 -0.556 20 HG12 ILE 4 2HG1 ILE 4 -4.205 1.865 -3.175 21 HG13 ILE 4 3HG1 ILE 4 -2.674 1.718 -2.318 22 HG21 ILE 4 1HG2 ILE 4 -5.891 3.575 -2.429 23 HG22 ILE 4 2HG2 ILE 4 -5.936 2.756 -0.869 24 HG23 ILE 4 3HG2 ILE 4 -5.602 4.485 -0.946 25 HD11 ILE 4 1HD1 ILE 4 -3.823 0.690 -0.435 26 HD12 ILE 4 2HD1 ILE 4 -5.363 0.854 -1.279 27 HD13 ILE 4 3HD1 ILE 4 -4.109 -0.203 -1.928 28 H ILE 5 HN ILE 5 -1.715 5.482 -0.707 29 HA ILE 5 HA ILE 5 -3.504 7.342 0.443 30 HB ILE 5 HB ILE 5 -0.490 7.242 0.421 31 HG12 ILE 5 2HG1 ILE 5 -1.848 5.458 1.623 32 HG13 ILE 5 3HG1 ILE 5 -0.678 6.331 2.607 33 HG21 ILE 5 1HG2 ILE 5 -0.751 9.470 0.856 34 HG22 ILE 5 2HG2 ILE 5 -2.358 9.259 1.548 35 HG23 ILE 5 3HG2 ILE 5 -0.930 8.823 2.487 36 HD11 ILE 5 1HD1 ILE 5 -3.585 7.069 2.487 37 HD12 ILE 5 2HD1 ILE 5 -2.920 5.929 3.658 38 HD13 ILE 5 3HD1 ILE 5 -2.370 7.605 3.648 39 H AIB 6 HN AIB 6 -1.456 7.344 -2.386 40 HB11 AIB 6 1HB1 AIB 6 -0.898 7.752 -4.418 41 HB12 AIB 6 2HB1 AIB 6 -1.357 9.221 -5.380 42 HB13 AIB 6 3HB1 AIB 6 0.134 9.242 -4.344 43 HB21 AIB 6 1HB2 AIB 6 -1.758 11.159 -2.009 44 HB22 AIB 6 2HB2 AIB 6 -0.188 10.250 -1.999 45 HB23 AIB 6 3HB2 AIB 6 -0.650 11.249 -3.442 46 HA PRO 7 HA PRO 7 -5.191 10.097 -5.526 47 HB2 PRO 7 2HB PRO 7 -6.678 7.826 -5.599 48 HB3 PRO 7 3HB PRO 7 -5.356 8.146 -6.727 49 HG2 PRO 7 2HG PRO 7 -5.367 6.466 -4.249 50 HG3 PRO 7 3HG PRO 7 -4.644 6.121 -5.831 51 HD2 PRO 7 2HD PRO 7 -3.189 7.007 -3.726 52 HD3 PRO 7 3HD PRO 7 -2.787 7.418 -5.406 53 H LEU 8 HN LEU 8 -4.994 8.628 -2.428 54 HA LEU 8 HA LEU 8 -7.654 8.700 -1.582 55 HB2 LEU 8 2HB LEU 8 -5.090 8.304 -0.415 56 HB3 LEU 8 3HB LEU 8 -5.986 9.442 0.590 57 HG LEU 8 HG LEU 8 -6.799 6.632 -0.143 58 HD11 LEU 8 1HD1 LEU 8 -5.468 6.228 1.621 59 HD12 LEU 8 2HD1 LEU 8 -6.847 6.807 2.554 60 HD13 LEU 8 3HD1 LEU 8 -5.516 7.901 2.177 61 HD21 LEU 8 1HD2 LEU 8 -8.672 7.171 1.528 62 HD22 LEU 8 2HD2 LEU 8 -8.827 7.783 -0.119 63 HD23 LEU 8 3HD2 LEU 8 -8.309 8.861 1.179 64 H LEU 9 HN LEU 9 -5.154 11.208 -1.508 65 HA LEU 9 HA LEU 9 -7.251 13.166 -0.837 66 HB2 LEU 9 2HB LEU 9 -4.340 13.668 -0.375 67 HB3 LEU 9 3HB LEU 9 -5.735 14.423 0.393 68 HG LEU 9 HG LEU 9 -4.748 11.615 0.894 69 HD11 LEU 9 1HD1 LEU 9 -4.762 13.830 2.898 70 HD12 LEU 9 2HD1 LEU 9 -3.430 13.684 1.752 71 HD13 LEU 9 3HD1 LEU 9 -3.791 12.357 2.856 72 HD21 LEU 9 1HD2 LEU 9 -7.223 11.972 1.089 73 HD22 LEU 9 2HD2 LEU 9 -6.887 13.151 2.358 74 HD23 LEU 9 3HD2 LEU 9 -6.425 11.462 2.577 75 H AIB 10 HN AIB 10 -6.276 12.015 -3.454 76 HB11 AIB 10 1HB1 AIB 10 -6.276 13.030 -6.879 77 HB12 AIB 10 2HB1 AIB 10 -4.843 12.155 -6.190 78 HB13 AIB 10 3HB1 AIB 10 -6.516 11.759 -5.607 79 HB21 AIB 10 1HB2 AIB 10 -3.967 14.349 -5.938 80 HB22 AIB 10 2HB2 AIB 10 -4.290 15.190 -4.364 81 HB23 AIB 10 3HB2 AIB 10 -3.612 13.507 -4.372 82 HA PRO 11 HA PRO 11 -8.831 16.043 -6.355 83 HB2 PRO 11 2HB PRO 11 -11.157 15.290 -5.175 84 HB3 PRO 11 3HB PRO 11 -10.511 14.498 -6.617 85 HG2 PRO 11 2HG PRO 11 -10.349 13.641 -3.753 86 HG3 PRO 11 3HG PRO 11 -10.689 12.667 -5.195 87 HD2 PRO 11 2HD PRO 11 -8.251 12.726 -4.019 88 HD3 PRO 11 3HD PRO 11 -8.462 12.509 -5.768 89 HN1 DCL 12 HN DCL 12 -8.068 15.233 -3.105 90 HA DCL 12 HA DCL 12 -9.611 17.396 -1.729 91 HC1 DCL 12 2HB1 DCL 12 -6.663 18.063 -1.647 92 HC2 DCL 12 3HB1 DCL 12 -7.492 18.407 -3.224 93 HB1 DCL 12 2HB DCL 12 -7.266 15.568 -0.993 94 HB2 DCL 12 3HB DCL 12 -7.731 16.952 0.085 95 HG DCL 12 HG DCL 12 -9.664 14.762 -0.880 96 HD11 DCL 12 1HD1 DCL 12 -9.781 17.217 0.950 97 HD12 DCL 12 2HD1 DCL 12 -10.998 16.620 -0.257 98 HD13 DCL 12 3HD1 DCL 12 -10.817 15.779 1.342 99 HD21 DCL 12 1HD2 DCL 12 -7.669 14.790 1.318 100 HD22 DCL 12 2HD2 DCL 12 -9.364 14.511 1.903 101 HD23 DCL 12 3HD2 DCL 12 -8.648 13.422 0.639 102 HXT DCL 12 4H1 DCL 12 -8.429 20.191 -2.165 Start of MODEL 6 1 H1 ACE 1 1H1 ACE 1 0.971 0.046 0.491 2 H2 ACE 1 2H1 ACE 1 -0.807 0.059 0.398 3 H3 ACE 1 3H1 ACE 1 0.162 0.009 -1.095 4 H AIB 2 HN AIB 2 2.192 1.792 -0.042 5 HB11 AIB 2 1HB1 AIB 2 3.506 3.676 0.815 6 HB12 AIB 2 2HB1 AIB 2 3.563 3.964 -0.976 7 HB13 AIB 2 3HB1 AIB 2 3.193 5.336 0.154 8 HB21 AIB 2 1HB2 AIB 2 0.109 3.842 1.481 9 HB22 AIB 2 2HB2 AIB 2 1.567 4.861 1.835 10 HB23 AIB 2 3HB2 AIB 2 0.286 5.471 0.703 11 H ASN 3 HN ASN 3 0.798 2.706 -2.296 12 HA ASN 3 HA ASN 3 0.716 5.080 -3.925 13 HB2 ASN 3 2HB ASN 3 0.208 2.161 -4.400 14 HB3 ASN 3 3HB ASN 3 -0.307 3.347 -5.596 15 HD21 ASN 3 1HD2 ASN 3 2.555 2.884 -3.543 16 HD22 ASN 3 2HD2 ASN 3 3.705 3.049 -4.822 17 H ILE 4 HN ILE 4 -1.473 3.373 -1.933 18 HA ILE 4 HA ILE 4 -3.871 4.217 -3.286 19 HB ILE 4 HB ILE 4 -3.606 3.147 -0.476 20 HG12 ILE 4 2HG1 ILE 4 -2.617 1.570 -2.053 21 HG13 ILE 4 3HG1 ILE 4 -4.155 0.949 -1.463 22 HG21 ILE 4 1HG2 ILE 4 -5.830 4.035 -2.090 23 HG22 ILE 4 2HG2 ILE 4 -6.019 2.351 -1.606 24 HG23 ILE 4 3HG2 ILE 4 -5.782 3.598 -0.382 25 HD11 ILE 4 1HD1 ILE 4 -4.118 0.497 -3.762 26 HD12 ILE 4 2HD1 ILE 4 -5.177 1.895 -3.578 27 HD13 ILE 4 3HD1 ILE 4 -3.525 2.110 -4.154 28 H ILE 5 HN ILE 5 -1.838 5.403 -0.714 29 HA ILE 5 HA ILE 5 -3.676 7.246 0.407 30 HB ILE 5 HB ILE 5 -0.658 7.210 0.429 31 HG12 ILE 5 2HG1 ILE 5 -2.730 6.439 2.495 32 HG13 ILE 5 3HG1 ILE 5 -1.698 5.334 1.595 33 HG21 ILE 5 1HG2 ILE 5 -1.385 9.486 0.739 34 HG22 ILE 5 2HG2 ILE 5 -2.567 8.982 1.946 35 HG23 ILE 5 3HG2 ILE 5 -0.843 8.836 2.286 36 HD11 ILE 5 1HD1 ILE 5 -0.605 5.459 3.601 37 HD12 ILE 5 2HD1 ILE 5 0.229 6.712 2.681 38 HD13 ILE 5 3HD1 ILE 5 -1.019 7.156 3.846 39 H AIB 6 HN AIB 6 -1.625 7.215 -2.409 40 HB11 AIB 6 1HB1 AIB 6 -1.557 9.050 -5.430 41 HB12 AIB 6 2HB1 AIB 6 -0.047 9.062 -4.425 42 HB13 AIB 6 3HB1 AIB 6 -1.104 7.587 -4.459 43 HB21 AIB 6 1HB2 AIB 6 -0.775 11.090 -3.524 44 HB22 AIB 6 2HB2 AIB 6 -1.853 11.030 -2.066 45 HB23 AIB 6 3HB2 AIB 6 -0.300 10.091 -2.086 46 HA PRO 7 HA PRO 7 -5.373 10.005 -5.518 47 HB2 PRO 7 2HB PRO 7 -6.911 7.769 -5.530 48 HB3 PRO 7 3HB PRO 7 -5.603 8.041 -6.687 49 HG2 PRO 7 2HG PRO 7 -5.606 6.399 -4.184 50 HG3 PRO 7 3HG PRO 7 -4.921 6.014 -5.774 51 HD2 PRO 7 2HD PRO 7 -3.407 6.897 -3.709 52 HD3 PRO 7 3HD PRO 7 -3.027 7.275 -5.402 53 H LEU 8 HN LEU 8 -5.151 8.577 -2.404 54 HA LEU 8 HA LEU 8 -7.793 8.723 -1.510 55 HB2 LEU 8 2HB LEU 8 -5.217 8.284 -0.384 56 HB3 LEU 8 3HB LEU 8 -6.067 9.458 0.619 57 HG LEU 8 HG LEU 8 -6.960 6.657 -0.054 58 HD11 LEU 8 1HD1 LEU 8 -6.947 6.776 2.606 59 HD12 LEU 8 2HD1 LEU 8 -5.684 7.961 2.277 60 HD13 LEU 8 3HD1 LEU 8 -5.527 6.314 1.667 61 HD21 LEU 8 1HD2 LEU 8 -8.686 7.488 1.832 62 HD22 LEU 8 2HD2 LEU 8 -9.017 7.575 0.102 63 HD23 LEU 8 3HD2 LEU 8 -8.435 9.001 0.962 64 H LEU 9 HN LEU 9 -5.235 11.173 -1.518 65 HA LEU 9 HA LEU 9 -7.275 13.189 -0.840 66 HB2 LEU 9 2HB LEU 9 -4.316 13.205 -0.271 67 HB3 LEU 9 3HB LEU 9 -5.403 14.559 0.030 68 HG LEU 9 HG LEU 9 -6.538 12.390 1.380 69 HD11 LEU 9 1HD1 LEU 9 -3.760 12.531 2.390 70 HD12 LEU 9 2HD1 LEU 9 -4.048 11.543 0.959 71 HD13 LEU 9 3HD1 LEU 9 -4.927 11.210 2.452 72 HD21 LEU 9 1HD2 LEU 9 -4.772 14.402 2.714 73 HD22 LEU 9 2HD2 LEU 9 -6.323 13.749 3.242 74 HD23 LEU 9 3HD2 LEU 9 -6.260 14.910 1.915 75 H AIB 10 HN AIB 10 -6.371 11.977 -3.456 76 HB11 AIB 10 1HB1 AIB 10 -6.630 11.678 -5.585 77 HB12 AIB 10 2HB1 AIB 10 -6.453 12.937 -6.880 78 HB13 AIB 10 3HB1 AIB 10 -4.988 12.070 -6.249 79 HB21 AIB 10 1HB2 AIB 10 -3.689 13.381 -4.455 80 HB22 AIB 10 2HB2 AIB 10 -4.059 14.228 -6.016 81 HB23 AIB 10 3HB2 AIB 10 -4.323 15.081 -4.436 82 HA PRO 11 HA PRO 11 -8.880 16.033 -6.364 83 HB2 PRO 11 2HB PRO 11 -11.201 15.360 -5.126 84 HB3 PRO 11 3HB PRO 11 -10.606 14.530 -6.569 85 HG2 PRO 11 2HG PRO 11 -10.408 13.711 -3.697 86 HG3 PRO 11 3HG PRO 11 -10.804 12.725 -5.117 87 HD2 PRO 11 2HD PRO 11 -8.342 12.735 -3.990 88 HD3 PRO 11 3HD PRO 11 -8.594 12.499 -5.732 89 HN1 DCL 12 HN DCL 12 -8.093 15.239 -3.110 90 HA DCL 12 HA DCL 12 -9.531 17.509 -1.773 91 HC1 DCL 12 2HB1 DCL 12 -6.475 17.792 -2.223 92 HC2 DCL 12 3HB1 DCL 12 -7.740 18.750 -3.102 93 HB1 DCL 12 2HB DCL 12 -7.315 15.547 -0.977 94 HB2 DCL 12 3HB DCL 12 -7.728 16.964 0.079 95 HG DCL 12 HG DCL 12 -9.752 14.870 -0.911 96 HD11 DCL 12 1HD1 DCL 12 -10.489 16.245 1.541 97 HD12 DCL 12 2HD1 DCL 12 -9.926 17.505 0.363 98 HD13 DCL 12 3HD1 DCL 12 -11.274 16.376 -0.090 99 HD21 DCL 12 1HD2 DCL 12 -9.526 13.672 1.072 100 HD22 DCL 12 2HD2 DCL 12 -7.808 14.191 0.805 101 HD23 DCL 12 3HD2 DCL 12 -8.856 15.089 1.984 102 HXT DCL 12 4H1 DCL 12 -7.790 20.083 -1.257 Start of MODEL 7 1 H1 ACE 1 1H1 ACE 1 0.928 -0.047 0.644 2 H2 ACE 1 2H1 ACE 1 -0.841 -0.029 0.446 3 H3 ACE 1 3H1 ACE 1 0.215 -0.065 -0.987 4 H AIB 2 HN AIB 2 2.188 1.701 0.113 5 HB11 AIB 2 1HB1 AIB 2 3.538 3.377 0.832 6 HB12 AIB 2 2HB1 AIB 2 3.540 4.167 -0.801 7 HB13 AIB 2 3HB1 AIB 2 3.177 5.148 0.682 8 HB21 AIB 2 1HB2 AIB 2 0.970 3.887 2.131 9 HB22 AIB 2 2HB2 AIB 2 1.142 5.517 1.354 10 HB23 AIB 2 3HB2 AIB 2 -0.291 4.472 0.966 11 H ASN 3 HN ASN 3 0.816 2.635 -2.141 12 HA ASN 3 HA ASN 3 0.852 4.999 -3.782 13 HB2 ASN 3 2HB ASN 3 0.246 2.100 -4.246 14 HB3 ASN 3 3HB ASN 3 -0.215 3.292 -5.458 15 HD21 ASN 3 1HD2 ASN 3 1.190 2.903 -7.047 16 HD22 ASN 3 2HD2 ASN 3 2.909 2.959 -6.885 17 H ILE 4 HN ILE 4 -1.444 3.390 -1.827 18 HA ILE 4 HA ILE 4 -3.777 4.329 -3.232 19 HB ILE 4 HB ILE 4 -3.626 3.260 -0.414 20 HG12 ILE 4 2HG1 ILE 4 -2.642 1.641 -1.952 21 HG13 ILE 4 3HG1 ILE 4 -4.217 1.075 -1.405 22 HG21 ILE 4 1HG2 ILE 4 -5.771 4.193 -2.118 23 HG22 ILE 4 2HG2 ILE 4 -6.028 2.531 -1.589 24 HG23 ILE 4 3HG2 ILE 4 -5.784 3.808 -0.397 25 HD11 ILE 4 1HD1 ILE 4 -4.798 0.799 -3.516 26 HD12 ILE 4 2HD1 ILE 4 -4.665 2.541 -3.758 27 HD13 ILE 4 3HD1 ILE 4 -3.274 1.500 -4.060 28 H ILE 5 HN ILE 5 -1.731 5.451 -0.651 29 HA ILE 5 HA ILE 5 -3.495 7.337 0.494 30 HB ILE 5 HB ILE 5 -0.483 7.226 0.428 31 HG12 ILE 5 2HG1 ILE 5 -1.828 5.468 1.681 32 HG13 ILE 5 3HG1 ILE 5 -0.640 6.353 2.631 33 HG21 ILE 5 1HG2 ILE 5 -2.328 9.266 1.558 34 HG22 ILE 5 2HG2 ILE 5 -0.879 8.844 2.469 35 HG23 ILE 5 3HG2 ILE 5 -0.737 9.464 0.824 36 HD11 ILE 5 1HD1 ILE 5 -3.432 7.361 2.567 37 HD12 ILE 5 2HD1 ILE 5 -3.067 5.926 3.525 38 HD13 ILE 5 3HD1 ILE 5 -2.226 7.441 3.851 39 H AIB 6 HN AIB 6 -1.492 7.283 -2.366 40 HB11 AIB 6 1HB1 AIB 6 -0.817 7.671 -4.321 41 HB12 AIB 6 2HB1 AIB 6 -1.521 8.960 -5.386 42 HB13 AIB 6 3HB1 AIB 6 0.019 9.274 -4.479 43 HB21 AIB 6 1HB2 AIB 6 -1.776 11.107 -2.053 44 HB22 AIB 6 2HB2 AIB 6 -0.210 10.191 -2.045 45 HB23 AIB 6 3HB2 AIB 6 -0.686 11.164 -3.501 46 HA PRO 7 HA PRO 7 -5.265 9.995 -5.495 47 HB2 PRO 7 2HB PRO 7 -6.760 7.729 -5.507 48 HB3 PRO 7 3HB PRO 7 -5.454 8.024 -6.661 49 HG2 PRO 7 2HG PRO 7 -5.433 6.387 -4.154 50 HG3 PRO 7 3HG PRO 7 -4.735 6.013 -5.741 51 HD2 PRO 7 2HD PRO 7 -3.246 6.929 -3.674 52 HD3 PRO 7 3HD PRO 7 -2.868 7.311 -5.366 53 H LEU 8 HN LEU 8 -5.026 8.577 -2.377 54 HA LEU 8 HA LEU 8 -7.672 8.673 -1.491 55 HB2 LEU 8 2HB LEU 8 -5.092 8.290 -0.357 56 HB3 LEU 8 3HB LEU 8 -5.968 9.449 0.641 57 HG LEU 8 HG LEU 8 -6.802 6.629 -0.027 58 HD11 LEU 8 1HD1 LEU 8 -6.806 6.919 2.686 59 HD12 LEU 8 2HD1 LEU 8 -5.426 7.909 2.211 60 HD13 LEU 8 3HD1 LEU 8 -5.497 6.211 1.739 61 HD21 LEU 8 1HD2 LEU 8 -8.619 7.262 1.723 62 HD22 LEU 8 2HD2 LEU 8 -8.842 7.704 0.030 63 HD23 LEU 8 3HD2 LEU 8 -8.293 8.912 1.193 64 H LEU 9 HN LEU 9 -5.164 11.174 -1.496 65 HA LEU 9 HA LEU 9 -7.246 13.150 -0.831 66 HB2 LEU 9 2HB LEU 9 -4.290 13.229 -0.252 67 HB3 LEU 9 3HB LEU 9 -5.407 14.560 0.045 68 HG LEU 9 HG LEU 9 -6.500 12.368 1.393 69 HD11 LEU 9 1HD1 LEU 9 -4.880 11.167 2.382 70 HD12 LEU 9 2HD1 LEU 9 -3.783 12.543 2.498 71 HD13 LEU 9 3HD1 LEU 9 -3.925 11.654 0.981 72 HD21 LEU 9 1HD2 LEU 9 -6.273 14.895 1.926 73 HD22 LEU 9 2HD2 LEU 9 -4.779 14.416 2.733 74 HD23 LEU 9 3HD2 LEU 9 -6.321 13.734 3.253 75 H AIB 10 HN AIB 10 -6.308 11.951 -3.440 76 HB11 AIB 10 1HB1 AIB 10 -6.363 12.911 -6.880 77 HB12 AIB 10 2HB1 AIB 10 -4.921 12.040 -6.204 78 HB13 AIB 10 3HB1 AIB 10 -6.585 11.661 -5.584 79 HB21 AIB 10 1HB2 AIB 10 -4.321 15.104 -4.445 80 HB22 AIB 10 2HB2 AIB 10 -3.654 13.417 -4.411 81 HB23 AIB 10 3HB2 AIB 10 -4.022 14.217 -5.998 82 HA PRO 11 HA PRO 11 -8.883 15.952 -6.367 83 HB2 PRO 11 2HB PRO 11 -11.195 15.238 -5.136 84 HB3 PRO 11 3HB PRO 11 -10.579 14.417 -6.575 85 HG2 PRO 11 2HG PRO 11 -10.377 13.608 -3.700 86 HG3 PRO 11 3HG PRO 11 -10.748 12.612 -5.119 87 HD2 PRO 11 2HD PRO 11 -8.291 12.671 -3.983 88 HD3 PRO 11 3HD PRO 11 -8.532 12.426 -5.725 89 HN1 DCL 12 HN DCL 12 -8.089 15.183 -3.110 90 HA DCL 12 HA DCL 12 -9.576 17.429 -1.783 91 HC1 DCL 12 2HB1 DCL 12 -6.518 17.779 -2.138 92 HC2 DCL 12 3HB1 DCL 12 -7.751 18.646 -3.149 93 HB1 DCL 12 2HB DCL 12 -7.326 15.510 -0.974 94 HB2 DCL 12 3HB DCL 12 -7.769 16.922 0.077 95 HG DCL 12 HG DCL 12 -9.751 14.788 -0.915 96 HD11 DCL 12 1HD1 DCL 12 -9.975 17.422 0.359 97 HD12 DCL 12 2HD1 DCL 12 -11.301 16.273 -0.107 98 HD13 DCL 12 3HD1 DCL 12 -10.526 16.150 1.531 99 HD21 DCL 12 1HD2 DCL 12 -9.511 13.600 1.072 100 HD22 DCL 12 2HD2 DCL 12 -7.801 14.148 0.809 101 HD23 DCL 12 3HD2 DCL 12 -8.868 15.031 1.983 102 HXT DCL 12 4H1 DCL 12 -7.960 20.077 -1.392 Start of MODEL 8 1 H1 ACE 1 1H1 ACE 1 0.627 0.381 -0.872 2 H2 ACE 1 2H1 ACE 1 1.592 0.689 0.592 3 H3 ACE 1 3H1 ACE 1 -0.162 0.417 0.723 4 H AIB 2 HN AIB 2 2.445 2.560 -0.092 5 HB11 AIB 2 1HB1 AIB 2 3.437 4.792 -1.169 6 HB12 AIB 2 2HB1 AIB 2 2.841 6.231 -0.239 7 HB13 AIB 2 3HB1 AIB 2 3.417 4.754 0.645 8 HB21 AIB 2 1HB2 AIB 2 -0.415 5.197 0.575 9 HB22 AIB 2 2HB2 AIB 2 0.777 4.530 1.769 10 HB23 AIB 2 3HB2 AIB 2 1.022 6.186 1.069 11 H ASN 3 HN ASN 3 0.795 3.032 -2.297 12 HA ASN 3 HA ASN 3 0.359 5.199 -4.141 13 HB2 ASN 3 2HB ASN 3 0.688 2.325 -4.288 14 HB3 ASN 3 3HB ASN 3 -0.674 2.854 -5.273 15 HD21 ASN 3 1HD2 ASN 3 2.678 2.574 -5.054 16 HD22 ASN 3 2HD2 ASN 3 3.094 3.452 -6.483 17 H ILE 4 HN ILE 4 -1.527 3.484 -1.877 18 HA ILE 4 HA ILE 4 -4.050 4.042 -3.216 19 HB ILE 4 HB ILE 4 -3.540 2.796 -0.512 20 HG12 ILE 4 2HG1 ILE 4 -4.378 1.414 -3.061 21 HG13 ILE 4 3HG1 ILE 4 -2.696 1.548 -2.562 22 HG21 ILE 4 1HG2 ILE 4 -6.002 1.956 -1.367 23 HG22 ILE 4 2HG2 ILE 4 -5.708 3.247 -0.203 24 HG23 ILE 4 3HG2 ILE 4 -5.964 3.635 -1.903 25 HD11 ILE 4 1HD1 ILE 4 -4.870 0.236 -0.949 26 HD12 ILE 4 2HD1 ILE 4 -3.708 -0.609 -1.972 27 HD13 ILE 4 3HD1 ILE 4 -3.151 0.289 -0.560 28 H ILE 5 HN ILE 5 -2.018 5.367 -0.751 29 HA ILE 5 HA ILE 5 -4.083 7.012 0.419 30 HB ILE 5 HB ILE 5 -1.086 7.064 0.786 31 HG12 ILE 5 2HG1 ILE 5 -3.305 5.950 2.515 32 HG13 ILE 5 3HG1 ILE 5 -2.134 5.006 1.600 33 HG21 ILE 5 1HG2 ILE 5 -1.554 8.457 2.760 34 HG22 ILE 5 2HG2 ILE 5 -2.028 9.244 1.256 35 HG23 ILE 5 3HG2 ILE 5 -3.254 8.518 2.295 36 HD11 ILE 5 1HD1 ILE 5 -0.571 6.659 3.161 37 HD12 ILE 5 2HD1 ILE 5 -1.909 6.207 4.219 38 HD13 ILE 5 3HD1 ILE 5 -0.926 4.957 3.456 39 H AIB 6 HN AIB 6 -1.722 7.171 -2.136 40 HB11 AIB 6 1HB1 AIB 6 -0.895 7.673 -4.014 41 HB12 AIB 6 2HB1 AIB 6 -1.422 9.086 -5.023 42 HB13 AIB 6 3HB1 AIB 6 0.016 9.239 -3.925 43 HB21 AIB 6 1HB2 AIB 6 -0.462 10.004 -1.476 44 HB22 AIB 6 2HB2 AIB 6 -0.751 11.090 -2.900 45 HB23 AIB 6 3HB2 AIB 6 -1.997 10.963 -1.586 46 HA PRO 7 HA PRO 7 -5.137 10.181 -5.429 47 HB2 PRO 7 2HB PRO 7 -6.673 7.964 -5.736 48 HB3 PRO 7 3HB PRO 7 -5.253 8.295 -6.735 49 HG2 PRO 7 2HG PRO 7 -5.517 6.502 -4.352 50 HG3 PRO 7 3HG PRO 7 -4.673 6.209 -5.884 51 HD2 PRO 7 2HD PRO 7 -3.377 6.949 -3.625 52 HD3 PRO 7 3HD PRO 7 -2.824 7.427 -5.244 53 H LEU 8 HN LEU 8 -5.239 8.565 -2.402 54 HA LEU 8 HA LEU 8 -7.957 8.679 -1.774 55 HB2 LEU 8 2HB LEU 8 -5.511 8.151 -0.421 56 HB3 LEU 8 3HB LEU 8 -6.456 9.269 0.560 57 HG LEU 8 HG LEU 8 -7.282 6.522 -0.371 58 HD11 LEU 8 1HD1 LEU 8 -6.479 7.701 2.266 59 HD12 LEU 8 2HD1 LEU 8 -5.863 6.258 1.461 60 HD13 LEU 8 3HD1 LEU 8 -7.478 6.250 2.168 61 HD21 LEU 8 1HD2 LEU 8 -9.225 7.155 1.298 62 HD22 LEU 8 2HD2 LEU 8 -9.315 7.563 -0.416 63 HD23 LEU 8 3HD2 LEU 8 -8.839 8.790 0.760 64 H LEU 9 HN LEU 9 -5.407 11.104 -1.374 65 HA LEU 9 HA LEU 9 -7.501 13.092 -0.783 66 HB2 LEU 9 2HB LEU 9 -5.715 14.390 0.349 67 HB3 LEU 9 3HB LEU 9 -6.094 12.854 1.125 68 HG LEU 9 HG LEU 9 -3.979 12.254 -0.569 69 HD11 LEU 9 1HD1 LEU 9 -3.238 14.376 -1.051 70 HD12 LEU 9 2HD1 LEU 9 -2.314 14.010 0.406 71 HD13 LEU 9 3HD1 LEU 9 -3.750 15.027 0.506 72 HD21 LEU 9 1HD2 LEU 9 -4.442 12.570 2.330 73 HD22 LEU 9 2HD2 LEU 9 -2.758 12.535 1.805 74 HD23 LEU 9 3HD2 LEU 9 -3.831 11.189 1.419 75 H AIB 10 HN AIB 10 -6.340 12.033 -3.364 76 HB11 AIB 10 1HB1 AIB 10 -6.402 11.880 -5.535 77 HB12 AIB 10 2HB1 AIB 10 -6.039 13.204 -6.721 78 HB13 AIB 10 3HB1 AIB 10 -4.683 12.261 -5.969 79 HB21 AIB 10 1HB2 AIB 10 -3.786 14.445 -5.533 80 HB22 AIB 10 2HB2 AIB 10 -4.194 15.160 -3.917 81 HB23 AIB 10 3HB2 AIB 10 -3.561 13.463 -4.025 82 HA PRO 11 HA PRO 11 -8.535 16.273 -6.261 83 HB2 PRO 11 2HB PRO 11 -10.970 15.541 -5.311 84 HB3 PRO 11 3HB PRO 11 -10.231 14.796 -6.733 85 HG2 PRO 11 2HG PRO 11 -10.329 13.804 -3.910 86 HG3 PRO 11 3HG PRO 11 -10.577 12.908 -5.420 87 HD2 PRO 11 2HD PRO 11 -8.243 12.834 -4.050 88 HD3 PRO 11 3HD PRO 11 -8.316 12.705 -5.819 89 HN1 DCL 12 HN DCL 12 -8.057 15.292 -3.005 90 HA DCL 12 HA DCL 12 -9.645 17.445 -1.659 91 HC1 DCL 12 2HB1 DCL 12 -6.576 17.855 -1.780 92 HC2 DCL 12 3HB1 DCL 12 -7.754 18.771 -2.813 93 HB1 DCL 12 2HB DCL 12 -7.439 15.495 -0.817 94 HB2 DCL 12 3HB DCL 12 -7.947 16.845 0.284 95 HG DCL 12 HG DCL 12 -9.865 14.779 -0.947 96 HD11 DCL 12 1HD1 DCL 12 -11.527 16.036 0.035 97 HD12 DCL 12 2HD1 DCL 12 -10.594 16.171 1.586 98 HD13 DCL 12 3HD1 DCL 12 -10.280 17.339 0.233 99 HD21 DCL 12 1HD2 DCL 12 -8.105 14.674 1.465 100 HD22 DCL 12 2HD2 DCL 12 -9.856 14.328 1.796 101 HD23 DCL 12 3HD2 DCL 12 -8.952 13.344 0.566 102 HXT DCL 12 4H1 DCL 12 -8.101 20.080 -0.983 Start of MODEL 9 1 H1 ACE 1 1H1 ACE 1 1.409 0.671 0.974 2 H2 ACE 1 2H1 ACE 1 -0.238 0.340 0.386 3 H3 ACE 1 3H1 ACE 1 1.124 0.384 -0.759 4 H AIB 2 HN AIB 2 2.544 2.479 -0.239 5 HB11 AIB 2 1HB1 AIB 2 3.650 4.322 -1.150 6 HB12 AIB 2 2HB1 AIB 2 3.013 6.018 -1.045 7 HB13 AIB 2 3HB1 AIB 2 3.443 5.114 0.469 8 HB21 AIB 2 1HB2 AIB 2 1.261 6.183 0.831 9 HB22 AIB 2 2HB2 AIB 2 -0.222 5.203 0.470 10 HB23 AIB 2 3HB2 AIB 2 1.028 4.567 1.621 11 H ASN 3 HN ASN 3 0.775 2.884 -2.364 12 HA ASN 3 HA ASN 3 0.269 4.972 -4.280 13 HB2 ASN 3 2HB ASN 3 0.427 2.049 -4.289 14 HB3 ASN 3 3HB ASN 3 -0.854 2.676 -5.323 15 HD21 ASN 3 1HD2 ASN 3 2.462 3.652 -4.503 16 HD22 ASN 3 2HD2 ASN 3 2.988 3.842 -6.138 17 H ILE 4 HN ILE 4 -1.509 3.403 -1.831 18 HA ILE 4 HA ILE 4 -4.098 3.951 -3.043 19 HB ILE 4 HB ILE 4 -3.551 2.899 -0.270 20 HG12 ILE 4 2HG1 ILE 4 -2.507 1.421 -1.912 21 HG13 ILE 4 3HG1 ILE 4 -3.933 0.655 -1.222 22 HG21 ILE 4 1HG2 ILE 4 -5.875 1.885 -0.735 23 HG22 ILE 4 2HG2 ILE 4 -5.767 3.597 -0.329 24 HG23 ILE 4 3HG2 ILE 4 -5.981 3.101 -2.008 25 HD11 ILE 4 1HD1 ILE 4 -4.730 0.331 -3.253 26 HD12 ILE 4 2HD1 ILE 4 -4.740 2.072 -3.536 27 HD13 ILE 4 3HD1 ILE 4 -3.312 1.121 -3.942 28 H ILE 5 HN ILE 5 -1.899 5.346 -0.767 29 HA ILE 5 HA ILE 5 -3.860 7.086 0.443 30 HB ILE 5 HB ILE 5 -0.846 7.092 0.631 31 HG12 ILE 5 2HG1 ILE 5 -2.979 6.104 2.537 32 HG13 ILE 5 3HG1 ILE 5 -1.881 5.096 1.601 33 HG21 ILE 5 1HG2 ILE 5 -1.171 8.583 2.561 34 HG22 ILE 5 2HG2 ILE 5 -1.720 9.310 1.052 35 HG23 ILE 5 3HG2 ILE 5 -2.894 8.657 2.194 36 HD11 ILE 5 1HD1 ILE 5 -0.190 6.773 2.982 37 HD12 ILE 5 2HD1 ILE 5 -1.476 6.426 4.139 38 HD13 ILE 5 3HD1 ILE 5 -0.579 5.103 3.394 39 H AIB 6 HN AIB 6 -1.653 7.077 -2.250 40 HB11 AIB 6 1HB1 AIB 6 -1.446 8.918 -5.237 41 HB12 AIB 6 2HB1 AIB 6 0.035 8.961 -4.190 42 HB13 AIB 6 3HB1 AIB 6 -0.998 7.470 -4.242 43 HB21 AIB 6 1HB2 AIB 6 -0.668 10.942 -3.255 44 HB22 AIB 6 2HB2 AIB 6 -1.821 10.889 -1.855 45 HB23 AIB 6 3HB2 AIB 6 -0.293 9.910 -1.812 46 HA PRO 7 HA PRO 7 -5.201 10.004 -5.476 47 HB2 PRO 7 2HB PRO 7 -6.794 7.808 -5.588 48 HB3 PRO 7 3HB PRO 7 -5.429 8.063 -6.683 49 HG2 PRO 7 2HG PRO 7 -5.584 6.387 -4.207 50 HG3 PRO 7 3HG PRO 7 -4.839 6.007 -5.770 51 HD2 PRO 7 2HD PRO 7 -3.397 6.822 -3.629 52 HD3 PRO 7 3HD PRO 7 -2.933 7.213 -5.297 53 H LEU 8 HN LEU 8 -5.152 8.532 -2.375 54 HA LEU 8 HA LEU 8 -7.826 8.731 -1.596 55 HB2 LEU 8 2HB LEU 8 -5.314 8.216 -0.365 56 HB3 LEU 8 3HB LEU 8 -6.178 9.397 0.616 57 HG LEU 8 HG LEU 8 -7.107 6.628 -0.133 58 HD11 LEU 8 1HD1 LEU 8 -6.071 7.907 2.363 59 HD12 LEU 8 2HD1 LEU 8 -5.626 6.369 1.626 60 HD13 LEU 8 3HD1 LEU 8 -7.176 6.535 2.451 61 HD21 LEU 8 1HD2 LEU 8 -8.892 7.480 1.689 62 HD22 LEU 8 2HD2 LEU 8 -9.147 7.590 -0.053 63 HD23 LEU 8 3HD2 LEU 8 -8.570 8.995 0.846 64 H LEU 9 HN LEU 9 -5.213 11.118 -1.461 65 HA LEU 9 HA LEU 9 -7.232 13.175 -0.844 66 HB2 LEU 9 2HB LEU 9 -4.350 12.937 -0.040 67 HB3 LEU 9 3HB LEU 9 -5.198 14.481 -0.003 68 HG LEU 9 HG LEU 9 -6.886 12.899 1.437 69 HD11 LEU 9 1HD1 LEU 9 -4.163 11.751 1.587 70 HD12 LEU 9 2HD1 LEU 9 -5.735 10.980 1.792 71 HD13 LEU 9 3HD1 LEU 9 -5.045 11.937 3.103 72 HD21 LEU 9 1HD2 LEU 9 -4.553 14.343 2.666 73 HD22 LEU 9 2HD2 LEU 9 -6.185 14.149 3.308 74 HD23 LEU 9 3HD2 LEU 9 -5.904 15.188 1.911 75 H AIB 10 HN AIB 10 -6.244 11.973 -3.434 76 HB11 AIB 10 1HB1 AIB 10 -4.743 12.049 -6.144 77 HB12 AIB 10 2HB1 AIB 10 -6.439 11.722 -5.589 78 HB13 AIB 10 3HB1 AIB 10 -6.126 12.984 -6.855 79 HB21 AIB 10 1HB2 AIB 10 -3.767 14.188 -5.863 80 HB22 AIB 10 2HB2 AIB 10 -4.084 15.045 -4.296 81 HB23 AIB 10 3HB2 AIB 10 -3.491 13.329 -4.289 82 HA PRO 11 HA PRO 11 -8.528 16.123 -6.394 83 HB2 PRO 11 2HB PRO 11 -10.916 15.490 -5.268 84 HB3 PRO 11 3HB PRO 11 -10.278 14.664 -6.695 85 HG2 PRO 11 2HG PRO 11 -10.226 13.805 -3.828 86 HG3 PRO 11 3HG PRO 11 -10.581 12.847 -5.276 87 HD2 PRO 11 2HD PRO 11 -8.171 12.785 -4.044 88 HD3 PRO 11 3HD PRO 11 -8.352 12.576 -5.798 89 HN1 DCL 12 HN DCL 12 -7.911 15.267 -3.118 90 HA DCL 12 HA DCL 12 -9.352 17.553 -1.814 91 HC1 DCL 12 2HB1 DCL 12 -6.390 17.983 -1.513 92 HC2 DCL 12 3HB1 DCL 12 -7.021 18.316 -3.182 93 HB1 DCL 12 2HB DCL 12 -7.214 15.533 -0.951 94 HB2 DCL 12 3HB DCL 12 -7.641 16.946 0.105 95 HG DCL 12 HG DCL 12 -9.665 14.908 -0.997 96 HD11 DCL 12 1HD1 DCL 12 -9.928 17.536 0.125 97 HD12 DCL 12 2HD1 DCL 12 -11.245 16.306 -0.087 98 HD13 DCL 12 3HD1 DCL 12 -10.331 16.398 1.479 99 HD21 DCL 12 1HD2 DCL 12 -7.940 14.925 1.483 100 HD22 DCL 12 2HD2 DCL 12 -9.684 14.466 1.689 101 HD23 DCL 12 3HD2 DCL 12 -8.630 13.538 0.538 102 HXT DCL 12 4H1 DCL 12 -7.908 20.217 -2.299 Start of MODEL 10 1 H1 ACE 1 1H1 ACE 1 1.306 0.451 -0.675 2 H2 ACE 1 2H1 ACE 1 1.306 0.700 1.087 3 H3 ACE 1 3H1 ACE 1 -0.218 0.344 0.238 4 H AIB 2 HN AIB 2 2.569 2.521 -0.219 5 HB11 AIB 2 1HB1 AIB 2 3.010 6.117 -0.888 6 HB12 AIB 2 2HB1 AIB 2 3.507 5.023 0.472 7 HB13 AIB 2 3HB1 AIB 2 3.631 4.450 -1.246 8 HB21 AIB 2 1HB2 AIB 2 1.267 6.219 0.848 9 HB22 AIB 2 2HB2 AIB 2 -0.211 5.232 0.483 10 HB23 AIB 2 3HB2 AIB 2 1.040 4.602 1.638 11 H ASN 3 HN ASN 3 0.803 2.917 -2.347 12 HA ASN 3 HA ASN 3 0.292 5.003 -4.265 13 HB2 ASN 3 2HB ASN 3 -0.257 2.029 -4.383 14 HB3 ASN 3 3HB ASN 3 -0.422 3.143 -5.737 15 HD21 ASN 3 1HD2 ASN 3 1.580 4.430 -6.224 16 HD22 ASN 3 2HD2 ASN 3 3.086 3.586 -6.152 17 H ILE 4 HN ILE 4 -1.484 3.425 -1.820 18 HA ILE 4 HA ILE 4 -4.072 3.961 -3.039 19 HB ILE 4 HB ILE 4 -3.474 2.873 -0.286 20 HG12 ILE 4 2HG1 ILE 4 -2.570 1.424 -2.066 21 HG13 ILE 4 3HG1 ILE 4 -3.923 0.666 -1.234 22 HG21 ILE 4 1HG2 ILE 4 -5.680 3.760 -0.354 23 HG22 ILE 4 2HG2 ILE 4 -5.993 3.026 -1.926 24 HG23 ILE 4 3HG2 ILE 4 -5.822 2.008 -0.497 25 HD11 ILE 4 1HD1 ILE 4 -5.003 2.072 -3.415 26 HD12 ILE 4 2HD1 ILE 4 -3.588 1.201 -4.010 27 HD13 ILE 4 3HD1 ILE 4 -4.883 0.327 -3.191 28 H ILE 5 HN ILE 5 -1.885 5.367 -0.757 29 HA ILE 5 HA ILE 5 -3.857 7.098 0.448 30 HB ILE 5 HB ILE 5 -0.843 7.117 0.642 31 HG12 ILE 5 2HG1 ILE 5 -2.976 6.121 2.545 32 HG13 ILE 5 3HG1 ILE 5 -1.872 5.117 1.611 33 HG21 ILE 5 1HG2 ILE 5 -1.179 8.608 2.572 34 HG22 ILE 5 2HG2 ILE 5 -1.728 9.332 1.061 35 HG23 ILE 5 3HG2 ILE 5 -2.902 8.674 2.201 36 HD11 ILE 5 1HD1 ILE 5 -0.559 5.136 3.395 37 HD12 ILE 5 2HD1 ILE 5 -0.203 6.819 3.005 38 HD13 ILE 5 3HD1 ILE 5 -1.484 6.432 4.154 39 H AIB 6 HN AIB 6 -1.644 7.098 -2.240 40 HB11 AIB 6 1HB1 AIB 6 -1.473 8.891 -5.227 41 HB12 AIB 6 2HB1 AIB 6 0.023 9.037 -4.210 42 HB13 AIB 6 3HB1 AIB 6 -0.939 7.497 -4.197 43 HB21 AIB 6 1HB2 AIB 6 -1.832 10.909 -1.845 44 HB22 AIB 6 2HB2 AIB 6 -0.299 9.940 -1.800 45 HB23 AIB 6 3HB2 AIB 6 -0.680 10.970 -3.245 46 HA PRO 7 HA PRO 7 -5.200 10.009 -5.474 47 HB2 PRO 7 2HB PRO 7 -6.782 7.805 -5.589 48 HB3 PRO 7 3HB PRO 7 -5.416 8.066 -6.681 49 HG2 PRO 7 2HG PRO 7 -5.568 6.390 -4.205 50 HG3 PRO 7 3HG PRO 7 -4.818 6.013 -5.767 51 HD2 PRO 7 2HD PRO 7 -3.384 6.835 -3.622 52 HD3 PRO 7 3HD PRO 7 -2.919 7.228 -5.290 53 H LEU 8 HN LEU 8 -5.151 8.537 -2.373 54 HA LEU 8 HA LEU 8 -7.827 8.723 -1.599 55 HB2 LEU 8 2HB LEU 8 -5.315 8.220 -0.363 56 HB3 LEU 8 3HB LEU 8 -6.187 9.398 0.616 57 HG LEU 8 HG LEU 8 -7.101 6.624 -0.134 58 HD11 LEU 8 1HD1 LEU 8 -5.937 7.882 2.286 59 HD12 LEU 8 2HD1 LEU 8 -5.732 6.253 1.642 60 HD13 LEU 8 3HD1 LEU 8 -7.205 6.678 2.513 61 HD21 LEU 8 1HD2 LEU 8 -9.148 7.562 -0.050 62 HD22 LEU 8 2HD2 LEU 8 -8.580 8.986 0.822 63 HD23 LEU 8 3HD2 LEU 8 -8.889 7.483 1.693 64 H LEU 9 HN LEU 9 -5.226 11.123 -1.458 65 HA LEU 9 HA LEU 9 -7.256 13.170 -0.847 66 HB2 LEU 9 2HB LEU 9 -4.326 13.122 -0.144 67 HB3 LEU 9 3HB LEU 9 -5.401 14.492 0.128 68 HG LEU 9 HG LEU 9 -6.635 12.326 1.393 69 HD11 LEU 9 1HD1 LEU 9 -4.106 11.482 1.076 70 HD12 LEU 9 2HD1 LEU 9 -5.103 11.072 2.471 71 HD13 LEU 9 3HD1 LEU 9 -3.936 12.390 2.578 72 HD21 LEU 9 1HD2 LEU 9 -6.480 13.656 3.282 73 HD22 LEU 9 2HD2 LEU 9 -6.337 14.834 1.977 74 HD23 LEU 9 3HD2 LEU 9 -4.895 14.288 2.834 75 H AIB 10 HN AIB 10 -6.256 11.973 -3.434 76 HB11 AIB 10 1HB1 AIB 10 -6.124 12.986 -6.858 77 HB12 AIB 10 2HB1 AIB 10 -4.753 12.046 -6.133 78 HB13 AIB 10 3HB1 AIB 10 -6.457 11.728 -5.594 79 HB21 AIB 10 1HB2 AIB 10 -3.800 14.246 -5.856 80 HB22 AIB 10 2HB2 AIB 10 -4.098 15.028 -4.247 81 HB23 AIB 10 3HB2 AIB 10 -3.498 13.317 -4.328 82 HA PRO 11 HA PRO 11 -8.550 16.114 -6.399 83 HB2 PRO 11 2HB PRO 11 -10.938 15.472 -5.278 84 HB3 PRO 11 3HB PRO 11 -10.294 14.649 -6.703 85 HG2 PRO 11 2HG PRO 11 -10.244 13.790 -3.836 86 HG3 PRO 11 3HG PRO 11 -10.593 12.830 -5.285 87 HD2 PRO 11 2HD PRO 11 -8.185 12.777 -4.048 88 HD3 PRO 11 3HD PRO 11 -8.362 12.568 -5.802 89 HN1 DCL 12 HN DCL 12 -7.929 15.264 -3.124 90 HA DCL 12 HA DCL 12 -9.383 17.546 -1.823 91 HC1 DCL 12 2HB1 DCL 12 -6.416 17.972 -1.529 92 HC2 DCL 12 3HB1 DCL 12 -7.064 18.327 -3.187 93 HB1 DCL 12 2HB DCL 12 -7.243 15.531 -0.954 94 HB2 DCL 12 3HB DCL 12 -7.676 16.942 0.101 95 HG DCL 12 HG DCL 12 -9.693 14.901 -1.007 96 HD11 DCL 12 1HD1 DCL 12 -11.109 16.616 -0.373 97 HD12 DCL 12 2HD1 DCL 12 -10.704 16.118 1.325 98 HD13 DCL 12 3HD1 DCL 12 -9.794 17.476 0.535 99 HD21 DCL 12 1HD2 DCL 12 -7.843 14.161 0.786 100 HD22 DCL 12 2HD2 DCL 12 -8.923 15.068 1.928 101 HD23 DCL 12 3HD2 DCL 12 -9.581 13.675 0.968 102 HXT DCL 12 4H1 DCL 12 -7.942 20.216 -2.271 Start of MODEL 11 1 H1 ACE 1 1H1 ACE 1 1.638 0.714 -0.530 2 H2 ACE 1 2H1 ACE 1 1.015 0.785 1.136 3 H3 ACE 1 3H1 ACE 1 -0.086 0.406 -0.210 4 H AIB 2 HN AIB 2 2.538 2.750 -0.203 5 HB11 AIB 2 1HB1 AIB 2 3.250 5.476 0.603 6 HB12 AIB 2 2HB1 AIB 2 3.586 4.638 -0.970 7 HB13 AIB 2 3HB1 AIB 2 2.854 6.299 -0.964 8 HB21 AIB 2 1HB2 AIB 2 1.034 6.352 0.932 9 HB22 AIB 2 2HB2 AIB 2 -0.383 5.302 0.509 10 HB23 AIB 2 3HB2 AIB 2 0.873 4.705 1.674 11 H ASN 3 HN ASN 3 0.805 3.124 -2.363 12 HA ASN 3 HA ASN 3 0.237 5.240 -4.232 13 HB2 ASN 3 2HB ASN 3 0.086 2.235 -4.357 14 HB3 ASN 3 3HB ASN 3 -0.539 3.239 -5.662 15 HD21 ASN 3 1HD2 ASN 3 1.521 1.402 -5.993 16 HD22 ASN 3 2HD2 ASN 3 2.973 2.260 -6.367 17 H ILE 4 HN ILE 4 -1.515 3.514 -1.873 18 HA ILE 4 HA ILE 4 -4.097 3.971 -3.140 19 HB ILE 4 HB ILE 4 -3.504 2.791 -0.423 20 HG12 ILE 4 2HG1 ILE 4 -4.169 1.349 -2.996 21 HG13 ILE 4 3HG1 ILE 4 -2.538 1.512 -2.354 22 HG21 ILE 4 1HG2 ILE 4 -5.701 3.162 -0.163 23 HG22 ILE 4 2HG2 ILE 4 -5.962 3.418 -1.887 24 HG23 ILE 4 3HG2 ILE 4 -5.896 1.780 -1.240 25 HD11 ILE 4 1HD1 ILE 4 -2.834 -0.212 -1.002 26 HD12 ILE 4 2HD1 ILE 4 -4.326 0.472 -0.355 27 HD13 ILE 4 3HD1 ILE 4 -4.368 -0.508 -1.820 28 H ILE 5 HN ILE 5 -2.025 5.391 -0.769 29 HA ILE 5 HA ILE 5 -4.122 7.001 0.419 30 HB ILE 5 HB ILE 5 -1.130 7.125 0.815 31 HG12 ILE 5 2HG1 ILE 5 -3.286 5.867 2.526 32 HG13 ILE 5 3HG1 ILE 5 -2.134 4.985 1.529 33 HG21 ILE 5 1HG2 ILE 5 -1.511 9.038 1.875 34 HG22 ILE 5 2HG2 ILE 5 -3.249 8.878 1.633 35 HG23 ILE 5 3HG2 ILE 5 -2.485 8.147 3.044 36 HD11 ILE 5 1HD1 ILE 5 -0.698 4.968 3.203 37 HD12 ILE 5 2HD1 ILE 5 -0.684 6.732 3.230 38 HD13 ILE 5 3HD1 ILE 5 -1.857 5.845 4.203 39 H AIB 6 HN AIB 6 -1.729 7.165 -2.107 40 HB11 AIB 6 1HB1 AIB 6 -0.967 7.658 -4.036 41 HB12 AIB 6 2HB1 AIB 6 -1.386 9.141 -4.993 42 HB13 AIB 6 3HB1 AIB 6 0.031 9.162 -3.858 43 HB21 AIB 6 1HB2 AIB 6 -0.750 11.076 -2.874 44 HB22 AIB 6 2HB2 AIB 6 -1.997 10.955 -1.562 45 HB23 AIB 6 3HB2 AIB 6 -0.465 9.988 -1.451 46 HA PRO 7 HA PRO 7 -5.135 10.191 -5.411 47 HB2 PRO 7 2HB PRO 7 -6.680 7.981 -5.724 48 HB3 PRO 7 3HB PRO 7 -5.256 8.307 -6.720 49 HG2 PRO 7 2HG PRO 7 -5.533 6.512 -4.340 50 HG3 PRO 7 3HG PRO 7 -4.688 6.218 -5.871 51 HD2 PRO 7 2HD PRO 7 -3.392 6.949 -3.608 52 HD3 PRO 7 3HD PRO 7 -2.834 7.426 -5.225 53 H LEU 8 HN LEU 8 -5.247 8.575 -2.385 54 HA LEU 8 HA LEU 8 -7.967 8.698 -1.763 55 HB2 LEU 8 2HB LEU 8 -5.525 8.161 -0.405 56 HB3 LEU 8 3HB LEU 8 -6.469 9.281 0.575 57 HG LEU 8 HG LEU 8 -7.301 6.538 -0.360 58 HD11 LEU 8 1HD1 LEU 8 -6.217 5.950 1.501 59 HD12 LEU 8 2HD1 LEU 8 -7.570 6.682 2.363 60 HD13 LEU 8 3HD1 LEU 8 -6.103 7.616 2.071 61 HD21 LEU 8 1HD2 LEU 8 -9.236 7.199 1.327 62 HD22 LEU 8 2HD2 LEU 8 -9.338 7.554 -0.397 63 HD23 LEU 8 3HD2 LEU 8 -8.855 8.817 0.737 64 H LEU 9 HN LEU 9 -5.409 11.114 -1.360 65 HA LEU 9 HA LEU 9 -7.496 13.109 -0.769 66 HB2 LEU 9 2HB LEU 9 -5.877 14.357 0.492 67 HB3 LEU 9 3HB LEU 9 -5.947 12.704 1.100 68 HG LEU 9 HG LEU 9 -3.874 12.870 -0.853 69 HD11 LEU 9 1HD1 LEU 9 -3.899 15.062 1.199 70 HD12 LEU 9 2HD1 LEU 9 -3.628 15.184 -0.539 71 HD13 LEU 9 3HD1 LEU 9 -2.404 14.445 0.494 72 HD21 LEU 9 1HD2 LEU 9 -3.332 12.712 2.066 73 HD22 LEU 9 2HD2 LEU 9 -2.676 11.754 0.738 74 HD23 LEU 9 3HD2 LEU 9 -4.311 11.445 1.326 75 H AIB 10 HN AIB 10 -6.339 12.046 -3.350 76 HB11 AIB 10 1HB1 AIB 10 -6.393 11.890 -5.519 77 HB12 AIB 10 2HB1 AIB 10 -6.031 13.214 -6.706 78 HB13 AIB 10 3HB1 AIB 10 -4.674 12.273 -5.954 79 HB21 AIB 10 1HB2 AIB 10 -3.561 13.487 -3.980 80 HB22 AIB 10 2HB2 AIB 10 -3.767 14.429 -5.517 81 HB23 AIB 10 3HB2 AIB 10 -4.192 15.186 -3.923 82 HA PRO 11 HA PRO 11 -8.522 16.285 -6.254 83 HB2 PRO 11 2HB PRO 11 -10.960 15.554 -5.309 84 HB3 PRO 11 3HB PRO 11 -10.218 14.809 -6.730 85 HG2 PRO 11 2HG PRO 11 -10.323 13.817 -3.907 86 HG3 PRO 11 3HG PRO 11 -10.568 12.921 -5.418 87 HD2 PRO 11 2HD PRO 11 -8.238 12.846 -4.042 88 HD3 PRO 11 3HD PRO 11 -8.306 12.717 -5.811 89 HN1 DCL 12 HN DCL 12 -8.079 15.292 -2.991 90 HA DCL 12 HA DCL 12 -9.667 17.434 -1.642 91 HC1 DCL 12 2HB1 DCL 12 -6.634 17.931 -1.548 92 HC2 DCL 12 3HB1 DCL 12 -7.631 18.641 -2.888 93 HB1 DCL 12 2HB DCL 12 -7.429 15.515 -0.812 94 HB2 DCL 12 3HB DCL 12 -7.947 16.859 0.290 95 HG DCL 12 HG DCL 12 -9.846 14.768 -0.926 96 HD11 DCL 12 1HD1 DCL 12 -11.147 16.676 -0.325 97 HD12 DCL 12 2HD1 DCL 12 -11.183 15.695 1.202 98 HD13 DCL 12 3HD1 DCL 12 -10.050 17.107 1.055 99 HD21 DCL 12 1HD2 DCL 12 -9.270 13.321 0.702 100 HD22 DCL 12 2HD2 DCL 12 -7.937 14.445 1.203 101 HD23 DCL 12 3HD2 DCL 12 -9.578 14.584 1.967 102 HXT DCL 12 4H1 DCL 12 -8.307 20.184 -1.357 Start of MODEL 12 1 H1 ACE 1 1H1 ACE 1 -1.209 0.115 0.215 2 H2 ACE 1 2H1 ACE 1 -0.037 0.015 -1.121 3 H3 ACE 1 3H1 ACE 1 0.533 0.016 0.565 4 H AIB 2 HN AIB 2 1.928 1.694 0.032 5 HB11 AIB 2 1HB1 AIB 2 3.424 3.830 -0.897 6 HB12 AIB 2 2HB1 AIB 2 3.108 5.172 0.283 7 HB13 AIB 2 3HB1 AIB 2 3.330 3.471 0.879 8 HB21 AIB 2 1HB2 AIB 2 1.401 4.642 1.954 9 HB22 AIB 2 2HB2 AIB 2 0.327 5.527 0.790 10 HB23 AIB 2 3HB2 AIB 2 -0.162 3.895 1.417 11 H ASN 3 HN ASN 3 0.677 2.701 -2.286 12 HA ASN 3 HA ASN 3 0.709 5.107 -3.869 13 HB2 ASN 3 2HB ASN 3 0.117 2.216 -4.421 14 HB3 ASN 3 3HB ASN 3 -0.299 3.447 -5.610 15 HD21 ASN 3 1HD2 ASN 3 2.211 1.639 -4.136 16 HD22 ASN 3 2HD2 ASN 3 3.513 2.241 -5.098 17 H ILE 4 HN ILE 4 -1.585 3.418 -1.979 18 HA ILE 4 HA ILE 4 -3.915 4.374 -3.383 19 HB ILE 4 HB ILE 4 -3.753 3.179 -0.615 20 HG12 ILE 4 2HG1 ILE 4 -4.811 1.385 -2.575 21 HG13 ILE 4 3HG1 ILE 4 -3.254 1.978 -3.144 22 HG21 ILE 4 1HG2 ILE 4 -5.881 3.894 -0.580 23 HG22 ILE 4 2HG2 ILE 4 -5.943 4.110 -2.328 24 HG23 ILE 4 3HG2 ILE 4 -6.180 2.509 -1.629 25 HD11 ILE 4 1HD1 ILE 4 -3.024 1.301 -0.391 26 HD12 ILE 4 2HD1 ILE 4 -3.769 -0.043 -1.257 27 HD13 ILE 4 3HD1 ILE 4 -2.210 0.591 -1.784 28 H ILE 5 HN ILE 5 -1.929 5.408 -0.711 29 HA ILE 5 HA ILE 5 -3.738 7.251 0.442 30 HB ILE 5 HB ILE 5 -0.720 7.196 0.486 31 HG12 ILE 5 2HG1 ILE 5 -1.927 5.261 1.521 32 HG13 ILE 5 3HG1 ILE 5 -0.957 6.188 2.661 33 HG21 ILE 5 1HG2 ILE 5 -2.690 9.049 1.721 34 HG22 ILE 5 2HG2 ILE 5 -1.260 8.601 2.649 35 HG23 ILE 5 3HG2 ILE 5 -1.082 9.375 1.074 36 HD11 ILE 5 1HD1 ILE 5 -3.709 7.117 2.474 37 HD12 ILE 5 2HD1 ILE 5 -3.560 5.443 3.012 38 HD13 ILE 5 3HD1 ILE 5 -2.731 6.728 3.889 39 H AIB 6 HN AIB 6 -1.641 7.289 -2.345 40 HB11 AIB 6 1HB1 AIB 6 -0.994 7.731 -4.319 41 HB12 AIB 6 2HB1 AIB 6 -1.520 9.166 -5.298 42 HB13 AIB 6 3HB1 AIB 6 -0.015 9.258 -4.287 43 HB21 AIB 6 1HB2 AIB 6 -1.864 11.092 -1.875 44 HB22 AIB 6 2HB2 AIB 6 -0.310 10.155 -1.889 45 HB23 AIB 6 3HB2 AIB 6 -0.752 11.202 -3.303 46 HA PRO 7 HA PRO 7 -5.289 10.196 -5.456 47 HB2 PRO 7 2HB PRO 7 -6.827 7.963 -5.592 48 HB3 PRO 7 3HB PRO 7 -5.487 8.275 -6.701 49 HG2 PRO 7 2HG PRO 7 -5.561 6.543 -4.261 50 HG3 PRO 7 3HG PRO 7 -4.831 6.216 -5.843 51 HD2 PRO 7 2HD PRO 7 -3.375 7.021 -3.707 52 HD3 PRO 7 3HD PRO 7 -2.948 7.460 -5.373 53 H LEU 8 HN LEU 8 -5.156 8.652 -2.391 54 HA LEU 8 HA LEU 8 -7.817 8.761 -1.562 55 HB2 LEU 8 2HB LEU 8 -5.271 8.303 -0.382 56 HB3 LEU 8 3HB LEU 8 -6.150 9.445 0.632 57 HG LEU 8 HG LEU 8 -7.012 6.661 -0.140 58 HD11 LEU 8 1HD1 LEU 8 -7.024 6.504 2.428 59 HD12 LEU 8 2HD1 LEU 8 -6.000 7.939 2.371 60 HD13 LEU 8 3HD1 LEU 8 -5.474 6.449 1.588 61 HD21 LEU 8 1HD2 LEU 8 -9.106 7.352 0.137 62 HD22 LEU 8 2HD2 LEU 8 -8.577 8.957 0.640 63 HD23 LEU 8 3HD2 LEU 8 -8.710 7.660 1.828 64 H LEU 9 HN LEU 9 -5.272 11.223 -1.382 65 HA LEU 9 HA LEU 9 -7.353 13.207 -0.735 66 HB2 LEU 9 2HB LEU 9 -5.857 14.403 0.573 67 HB3 LEU 9 3HB LEU 9 -5.504 12.723 0.971 68 HG LEU 9 HG LEU 9 -3.755 13.346 -1.109 69 HD11 LEU 9 1HD1 LEU 9 -4.531 15.764 -0.354 70 HD12 LEU 9 2HD1 LEU 9 -2.861 15.413 -0.796 71 HD13 LEU 9 3HD1 LEU 9 -3.327 15.483 0.904 72 HD21 LEU 9 1HD2 LEU 9 -2.124 13.448 0.935 73 HD22 LEU 9 2HD2 LEU 9 -2.951 11.945 0.524 74 HD23 LEU 9 3HD2 LEU 9 -3.555 12.953 1.840 75 H AIB 10 HN AIB 10 -6.360 12.102 -3.349 76 HB11 AIB 10 1HB1 AIB 10 -6.626 11.949 -5.540 77 HB12 AIB 10 2HB1 AIB 10 -6.195 13.216 -6.766 78 HB13 AIB 10 3HB1 AIB 10 -4.892 12.205 -6.007 79 HB21 AIB 10 1HB2 AIB 10 -3.624 13.506 -4.193 80 HB22 AIB 10 2HB2 AIB 10 -3.925 14.420 -5.731 81 HB23 AIB 10 3HB2 AIB 10 -4.237 15.212 -4.128 82 HA PRO 11 HA PRO 11 -8.724 16.293 -6.167 83 HB2 PRO 11 2HB PRO 11 -11.077 15.635 -4.985 84 HB3 PRO 11 3HB PRO 11 -10.472 14.827 -6.436 85 HG2 PRO 11 2HG PRO 11 -10.339 13.941 -3.579 86 HG3 PRO 11 3HG PRO 11 -10.728 12.994 -5.028 87 HD2 PRO 11 2HD PRO 11 -8.286 12.934 -3.860 88 HD3 PRO 11 3HD PRO 11 -8.512 12.741 -5.610 89 HN1 DCL 12 HN DCL 12 -9.119 15.184 -2.786 90 HA DCL 12 HA DCL 12 -9.755 17.999 -1.836 91 HC1 DCL 12 2HB1 DCL 12 -7.135 16.529 -1.062 92 HC2 DCL 12 3HB1 DCL 12 -7.285 18.124 -1.915 93 HB1 DCL 12 2HB DCL 12 -9.924 16.937 0.411 94 HB2 DCL 12 3HB DCL 12 -10.912 16.043 -0.822 95 HG DCL 12 HG DCL 12 -8.245 14.912 -0.795 96 HD11 DCL 12 1HD1 DCL 12 -9.646 12.896 0.091 97 HD12 DCL 12 2HD1 DCL 12 -11.067 14.025 0.102 98 HD13 DCL 12 3HD1 DCL 12 -10.220 13.646 -1.459 99 HD21 DCL 12 1HD2 DCL 12 -7.920 15.782 1.466 100 HD22 DCL 12 2HD2 DCL 12 -9.556 15.186 1.977 101 HD23 DCL 12 3HD2 DCL 12 -8.245 14.000 1.563 102 HXT DCL 12 4H1 DCL 12 -7.448 19.043 0.161 Start of MODEL 13 1 H1 ACE 1 1H1 ACE 1 0.097 -0.325 0.812 2 H2 ACE 1 2H1 ACE 1 -1.006 -0.214 -0.581 3 H3 ACE 1 3H1 ACE 1 0.755 -0.207 -0.838 4 H AIB 2 HN AIB 2 2.022 1.489 0.112 5 HB11 AIB 2 1HB1 AIB 2 3.008 5.018 0.613 6 HB12 AIB 2 2HB1 AIB 2 3.229 3.372 1.343 7 HB13 AIB 2 3HB1 AIB 2 3.464 3.613 -0.440 8 HB21 AIB 2 1HB2 AIB 2 0.893 5.187 1.632 9 HB22 AIB 2 2HB2 AIB 2 -0.503 4.143 1.129 10 HB23 AIB 2 3HB2 AIB 2 0.744 3.499 2.279 11 H ASN 3 HN ASN 3 0.710 2.618 -2.094 12 HA ASN 3 HA ASN 3 0.810 5.113 -3.523 13 HB2 ASN 3 2HB ASN 3 0.658 2.291 -4.182 14 HB3 ASN 3 3HB ASN 3 -0.467 3.236 -5.153 15 HD21 ASN 3 1HD2 ASN 3 2.220 1.845 -5.600 16 HD22 ASN 3 2HD2 ASN 3 3.145 3.027 -6.455 17 H ILE 4 HN ILE 4 -1.558 3.366 -1.784 18 HA ILE 4 HA ILE 4 -3.858 4.355 -3.170 19 HB ILE 4 HB ILE 4 -3.710 3.265 -0.359 20 HG12 ILE 4 2HG1 ILE 4 -2.775 1.664 -1.959 21 HG13 ILE 4 3HG1 ILE 4 -4.333 1.104 -1.360 22 HG21 ILE 4 1HG2 ILE 4 -6.077 2.743 -0.696 23 HG22 ILE 4 2HG2 ILE 4 -5.768 4.472 -0.840 24 HG23 ILE 4 3HG2 ILE 4 -6.015 3.497 -2.288 25 HD11 ILE 4 1HD1 ILE 4 -3.981 0.767 -3.792 26 HD12 ILE 4 2HD1 ILE 4 -5.409 1.725 -3.397 27 HD13 ILE 4 3HD1 ILE 4 -3.949 2.520 -3.983 28 H ILE 5 HN ILE 5 -1.818 5.514 -0.614 29 HA ILE 5 HA ILE 5 -3.601 7.383 0.537 30 HB ILE 5 HB ILE 5 -0.585 7.342 0.450 31 HG12 ILE 5 2HG1 ILE 5 -1.825 5.498 1.665 32 HG13 ILE 5 3HG1 ILE 5 -0.703 6.430 2.650 33 HG21 ILE 5 1HG2 ILE 5 -1.095 9.596 0.821 34 HG22 ILE 5 2HG2 ILE 5 -2.487 9.207 1.831 35 HG23 ILE 5 3HG2 ILE 5 -0.853 8.930 2.435 36 HD11 ILE 5 1HD1 ILE 5 -3.240 5.843 3.354 37 HD12 ILE 5 2HD1 ILE 5 -2.331 7.226 3.965 38 HD13 ILE 5 3HD1 ILE 5 -3.457 7.434 2.625 39 H AIB 6 HN AIB 6 -1.637 7.325 -2.343 40 HB11 AIB 6 1HB1 AIB 6 -0.960 7.712 -4.293 41 HB12 AIB 6 2HB1 AIB 6 -1.718 8.964 -5.367 42 HB13 AIB 6 3HB1 AIB 6 -0.167 9.331 -4.497 43 HB21 AIB 6 1HB2 AIB 6 -1.930 11.154 -2.048 44 HB22 AIB 6 2HB2 AIB 6 -0.363 10.241 -2.045 45 HB23 AIB 6 3HB2 AIB 6 -0.851 11.202 -3.505 46 HA PRO 7 HA PRO 7 -5.456 10.005 -5.437 47 HB2 PRO 7 2HB PRO 7 -6.944 7.735 -5.412 48 HB3 PRO 7 3HB PRO 7 -5.654 8.025 -6.585 49 HG2 PRO 7 2HG PRO 7 -5.595 6.408 -4.066 50 HG3 PRO 7 3HG PRO 7 -4.917 6.023 -5.659 51 HD2 PRO 7 2HD PRO 7 -3.404 6.959 -3.618 52 HD3 PRO 7 3HD PRO 7 -3.049 7.329 -5.318 53 H LEU 8 HN LEU 8 -5.170 8.616 -2.311 54 HA LEU 8 HA LEU 8 -7.808 8.715 -1.394 55 HB2 LEU 8 2HB LEU 8 -5.213 8.336 -0.289 56 HB3 LEU 8 3HB LEU 8 -6.081 9.495 0.716 57 HG LEU 8 HG LEU 8 -6.917 6.672 0.061 58 HD11 LEU 8 1HD1 LEU 8 -5.794 8.042 2.466 59 HD12 LEU 8 2HD1 LEU 8 -5.353 6.494 1.748 60 HD13 LEU 8 3HD1 LEU 8 -6.856 6.646 2.657 61 HD21 LEU 8 1HD2 LEU 8 -8.772 7.194 1.703 62 HD22 LEU 8 2HD2 LEU 8 -8.922 7.914 0.100 63 HD23 LEU 8 3HD2 LEU 8 -8.379 8.896 1.461 64 H LEU 9 HN LEU 9 -5.259 11.192 -1.245 65 HA LEU 9 HA LEU 9 -7.362 13.191 -0.726 66 HB2 LEU 9 2HB LEU 9 -5.928 14.407 0.626 67 HB3 LEU 9 3HB LEU 9 -5.578 12.736 1.062 68 HG LEU 9 HG LEU 9 -3.753 13.337 -0.955 69 HD11 LEU 9 1HD1 LEU 9 -4.582 15.763 -0.278 70 HD12 LEU 9 2HD1 LEU 9 -2.894 15.419 -0.656 71 HD13 LEU 9 3HD1 LEU 9 -3.418 15.518 1.025 72 HD21 LEU 9 1HD2 LEU 9 -2.240 12.668 0.595 73 HD22 LEU 9 2HD2 LEU 9 -3.702 12.144 1.431 74 HD23 LEU 9 3HD2 LEU 9 -2.934 13.670 1.870 75 H AIB 10 HN AIB 10 -6.238 12.022 -3.268 76 HB11 AIB 10 1HB1 AIB 10 -4.647 12.096 -5.883 77 HB12 AIB 10 2HB1 AIB 10 -6.385 11.803 -5.451 78 HB13 AIB 10 3HB1 AIB 10 -5.956 13.057 -6.692 79 HB21 AIB 10 1HB2 AIB 10 -4.089 15.103 -3.986 80 HB22 AIB 10 2HB2 AIB 10 -3.467 13.400 -4.057 81 HB23 AIB 10 3HB2 AIB 10 -3.724 14.338 -5.590 82 HA PRO 11 HA PRO 11 -8.473 16.148 -6.301 83 HB2 PRO 11 2HB PRO 11 -10.890 15.484 -5.257 84 HB3 PRO 11 3HB PRO 11 -10.192 14.666 -6.659 85 HG2 PRO 11 2HG PRO 11 -10.227 13.811 -3.791 86 HG3 PRO 11 3HG PRO 11 -10.520 12.846 -5.250 87 HD2 PRO 11 2HD PRO 11 -8.153 12.817 -3.935 88 HD3 PRO 11 3HD PRO 11 -8.272 12.604 -5.693 89 HN1 DCL 12 HN DCL 12 -9.057 15.071 -2.937 90 HA DCL 12 HA DCL 12 -9.715 17.920 -2.071 91 HC1 DCL 12 2HB1 DCL 12 -7.307 16.348 -0.902 92 HC2 DCL 12 3HB1 DCL 12 -7.190 17.806 -1.975 93 HB1 DCL 12 2HB DCL 12 -10.148 16.886 0.151 94 HB2 DCL 12 3HB DCL 12 -11.047 16.021 -1.167 95 HG DCL 12 HG DCL 12 -8.675 14.597 -1.099 96 HD11 DCL 12 1HD1 DCL 12 -10.758 13.426 -1.126 97 HD12 DCL 12 2HD1 DCL 12 -10.120 13.044 0.530 98 HD13 DCL 12 3HD1 DCL 12 -11.389 14.325 0.318 99 HD21 DCL 12 1HD2 DCL 12 -8.148 16.054 1.041 100 HD22 DCL 12 2HD2 DCL 12 -9.354 14.969 1.855 101 HD23 DCL 12 3HD2 DCL 12 -7.869 14.262 1.085 102 HXT DCL 12 4H1 DCL 12 -7.509 19.032 -0.084 Start of MODEL 14 1 H1 ACE 1 1H1 ACE 1 1.157 0.090 -0.276 2 H2 ACE 1 2H1 ACE 1 -0.226 0.070 0.844 3 H3 ACE 1 3H1 ACE 1 -0.504 0.094 -0.914 4 H AIB 2 HN AIB 2 2.198 1.859 0.091 5 HB11 AIB 2 1HB1 AIB 2 3.141 5.403 0.481 6 HB12 AIB 2 2HB1 AIB 2 3.442 3.722 1.092 7 HB13 AIB 2 3HB1 AIB 2 3.586 4.083 -0.681 8 HB21 AIB 2 1HB2 AIB 2 1.439 4.838 2.060 9 HB22 AIB 2 2HB2 AIB 2 0.211 5.484 0.892 10 HB23 AIB 2 3HB2 AIB 2 0.014 3.820 1.588 11 H ASN 3 HN ASN 3 0.909 2.852 -2.192 12 HA ASN 3 HA ASN 3 0.878 5.291 -3.723 13 HB2 ASN 3 2HB ASN 3 0.623 3.937 -5.622 14 HB3 ASN 3 3HB ASN 3 1.589 2.947 -4.532 15 HD21 ASN 3 1HD2 ASN 3 0.553 1.242 -3.391 16 HD22 ASN 3 2HD2 ASN 3 -0.884 0.516 -4.017 17 H ILE 4 HN ILE 4 -1.386 3.478 -1.918 18 HA ILE 4 HA ILE 4 -3.723 4.352 -3.357 19 HB ILE 4 HB ILE 4 -3.562 3.147 -0.593 20 HG12 ILE 4 2HG1 ILE 4 -2.535 1.680 -2.280 21 HG13 ILE 4 3HG1 ILE 4 -4.047 1.006 -1.684 22 HG21 ILE 4 1HG2 ILE 4 -5.942 2.381 -1.538 23 HG22 ILE 4 2HG2 ILE 4 -5.705 3.877 -0.636 24 HG23 ILE 4 3HG2 ILE 4 -5.776 3.912 -2.397 25 HD11 ILE 4 1HD1 ILE 4 -5.174 1.879 -3.704 26 HD12 ILE 4 2HD1 ILE 4 -3.602 2.403 -4.308 27 HD13 ILE 4 3HD1 ILE 4 -3.921 0.688 -4.050 28 H ILE 5 HN ILE 5 -1.839 5.450 -0.637 29 HA ILE 5 HA ILE 5 -3.756 7.224 0.464 30 HB ILE 5 HB ILE 5 -0.744 7.221 0.640 31 HG12 ILE 5 2HG1 ILE 5 -2.908 6.338 2.562 32 HG13 ILE 5 3HG1 ILE 5 -1.816 5.284 1.671 33 HG21 ILE 5 1HG2 ILE 5 -2.750 8.902 2.135 34 HG22 ILE 5 2HG2 ILE 5 -1.043 8.763 2.551 35 HG23 ILE 5 3HG2 ILE 5 -1.519 9.474 1.009 36 HD11 ILE 5 1HD1 ILE 5 -1.393 6.778 4.143 37 HD12 ILE 5 2HD1 ILE 5 -0.609 5.315 3.546 38 HD13 ILE 5 3HD1 ILE 5 -0.069 6.898 2.986 39 H AIB 6 HN AIB 6 -1.564 7.335 -2.241 40 HB11 AIB 6 1HB1 AIB 6 -1.425 9.204 -5.180 41 HB12 AIB 6 2HB1 AIB 6 0.061 9.370 -4.152 42 HB13 AIB 6 3HB1 AIB 6 -0.854 7.803 -4.179 43 HB21 AIB 6 1HB2 AIB 6 -0.713 11.264 -3.147 44 HB22 AIB 6 2HB2 AIB 6 -1.857 11.126 -1.747 45 HB23 AIB 6 3HB2 AIB 6 -0.291 10.209 -1.734 46 HA PRO 7 HA PRO 7 -5.183 10.214 -5.420 47 HB2 PRO 7 2HB PRO 7 -6.690 7.964 -5.605 48 HB3 PRO 7 3HB PRO 7 -5.329 8.299 -6.680 49 HG2 PRO 7 2HG PRO 7 -5.439 6.552 -4.252 50 HG3 PRO 7 3HG PRO 7 -4.668 6.242 -5.818 51 HD2 PRO 7 2HD PRO 7 -3.273 7.053 -3.643 52 HD3 PRO 7 3HD PRO 7 -2.812 7.506 -5.297 53 H LEU 8 HN LEU 8 -5.103 8.658 -2.360 54 HA LEU 8 HA LEU 8 -7.783 8.726 -1.593 55 HB2 LEU 8 2HB LEU 8 -5.259 8.300 -0.356 56 HB3 LEU 8 3HB LEU 8 -6.177 9.426 0.641 57 HG LEU 8 HG LEU 8 -6.982 6.633 -0.159 58 HD11 LEU 8 1HD1 LEU 8 -7.038 6.437 2.391 59 HD12 LEU 8 2HD1 LEU 8 -6.080 7.917 2.396 60 HD13 LEU 8 3HD1 LEU 8 -5.461 6.468 1.603 61 HD21 LEU 8 1HD2 LEU 8 -9.018 7.730 -0.164 62 HD22 LEU 8 2HD2 LEU 8 -8.525 8.872 1.086 63 HD23 LEU 8 3HD2 LEU 8 -8.884 7.198 1.512 64 H LEU 9 HN LEU 9 -5.278 11.224 -1.341 65 HA LEU 9 HA LEU 9 -7.403 13.175 -0.740 66 HB2 LEU 9 2HB LEU 9 -5.957 14.388 0.609 67 HB3 LEU 9 3HB LEU 9 -5.593 12.711 1.012 68 HG LEU 9 HG LEU 9 -3.798 13.362 -1.020 69 HD11 LEU 9 1HD1 LEU 9 -3.448 15.499 1.006 70 HD12 LEU 9 2HD1 LEU 9 -4.627 15.768 -0.276 71 HD13 LEU 9 3HD1 LEU 9 -2.943 15.441 -0.683 72 HD21 LEU 9 1HD2 LEU 9 -3.269 11.917 0.809 73 HD22 LEU 9 2HD2 LEU 9 -3.501 13.219 1.976 74 HD23 LEU 9 3HD2 LEU 9 -2.145 13.276 0.849 75 H AIB 10 HN AIB 10 -6.326 12.095 -3.332 76 HB11 AIB 10 1HB1 AIB 10 -6.239 13.194 -6.695 77 HB12 AIB 10 2HB1 AIB 10 -4.768 12.344 -6.058 78 HB13 AIB 10 3HB1 AIB 10 -6.418 11.870 -5.468 79 HB21 AIB 10 1HB2 AIB 10 -3.858 14.437 -5.643 80 HB22 AIB 10 2HB2 AIB 10 -4.229 15.246 -4.062 81 HB23 AIB 10 3HB2 AIB 10 -3.595 13.546 -4.085 82 HA PRO 11 HA PRO 11 -8.675 16.267 -6.192 83 HB2 PRO 11 2HB PRO 11 -11.049 15.573 -5.073 84 HB3 PRO 11 3HB PRO 11 -10.396 14.779 -6.511 85 HG2 PRO 11 2HG PRO 11 -10.325 13.882 -3.656 86 HG3 PRO 11 3HG PRO 11 -10.663 12.937 -5.118 87 HD2 PRO 11 2HD PRO 11 -8.251 12.904 -3.888 88 HD3 PRO 11 3HD PRO 11 -8.430 12.716 -5.645 89 HN1 DCL 12 HN DCL 12 -9.143 15.138 -2.827 90 HA DCL 12 HA DCL 12 -9.844 17.937 -1.880 91 HC1 DCL 12 2HB1 DCL 12 -7.644 16.981 -0.178 92 HC2 DCL 12 3HB1 DCL 12 -7.085 17.064 -1.902 93 HB1 DCL 12 2HB DCL 12 -10.037 16.858 0.361 94 HB2 DCL 12 3HB DCL 12 -10.995 15.969 -0.897 95 HG DCL 12 HG DCL 12 -8.269 14.909 -0.757 96 HD11 DCL 12 1HD1 DCL 12 -9.885 12.879 0.092 97 HD12 DCL 12 2HD1 DCL 12 -11.174 14.013 -0.496 98 HD13 DCL 12 3HD1 DCL 12 -9.882 13.436 -1.635 99 HD21 DCL 12 1HD2 DCL 12 -8.679 13.799 1.571 100 HD22 DCL 12 2HD2 DCL 12 -8.055 15.502 1.532 101 HD23 DCL 12 3HD2 DCL 12 -9.809 15.184 1.876 102 HXT DCL 12 4H1 DCL 12 -7.080 19.324 -1.630 Start of MODEL 15 1 H1 ACE 1 1H1 ACE 1 1.406 0.551 -0.589 2 H2 ACE 1 2H1 ACE 1 1.138 0.777 1.156 3 H3 ACE 1 3H1 ACE 1 -0.237 0.417 0.084 4 H AIB 2 HN AIB 2 2.559 2.572 -0.285 5 HB11 AIB 2 1HB1 AIB 2 3.124 5.800 -1.508 6 HB12 AIB 2 2HB1 AIB 2 3.331 5.642 0.287 7 HB13 AIB 2 3HB1 AIB 2 3.751 4.252 -0.801 8 HB21 AIB 2 1HB2 AIB 2 1.333 6.303 0.762 9 HB22 AIB 2 2HB2 AIB 2 -0.166 5.332 0.443 10 HB23 AIB 2 3HB2 AIB 2 1.101 4.700 1.578 11 H ASN 3 HN ASN 3 0.751 2.966 -2.378 12 HA ASN 3 HA ASN 3 0.226 5.034 -4.312 13 HB2 ASN 3 2HB ASN 3 -0.417 2.077 -4.401 14 HB3 ASN 3 3HB ASN 3 -0.501 3.190 -5.764 15 HD21 ASN 3 1HD2 ASN 3 0.981 1.120 -6.235 16 HD22 ASN 3 2HD2 ASN 3 2.670 1.464 -6.122 17 H ILE 4 HN ILE 4 -1.517 3.514 -1.807 18 HA ILE 4 HA ILE 4 -4.124 4.072 -2.975 19 HB ILE 4 HB ILE 4 -3.510 3.036 -0.208 20 HG12 ILE 4 2HG1 ILE 4 -2.577 1.547 -1.936 21 HG13 ILE 4 3HG1 ILE 4 -3.937 0.800 -1.105 22 HG21 ILE 4 1HG2 ILE 4 -5.693 3.545 0.009 23 HG22 ILE 4 2HG2 ILE 4 -5.966 3.582 -1.732 24 HG23 ILE 4 3HG2 ILE 4 -5.927 2.039 -0.879 25 HD11 ILE 4 1HD1 ILE 4 -4.959 2.169 -3.356 26 HD12 ILE 4 2HD1 ILE 4 -3.565 1.224 -3.881 27 HD13 ILE 4 3HD1 ILE 4 -4.905 0.432 -3.052 28 H ILE 5 HN ILE 5 -1.866 5.475 -0.762 29 HA ILE 5 HA ILE 5 -3.786 7.251 0.463 30 HB ILE 5 HB ILE 5 -0.768 7.229 0.591 31 HG12 ILE 5 2HG1 ILE 5 -2.872 6.288 2.553 32 HG13 ILE 5 3HG1 ILE 5 -1.803 5.257 1.609 33 HG21 ILE 5 1HG2 ILE 5 -1.612 9.462 0.999 34 HG22 ILE 5 2HG2 ILE 5 -2.771 8.836 2.171 35 HG23 ILE 5 3HG2 ILE 5 -1.042 8.750 2.508 36 HD11 ILE 5 1HD1 ILE 5 -0.006 6.825 2.879 37 HD12 ILE 5 2HD1 ILE 5 -1.297 6.743 4.079 38 HD13 ILE 5 3HD1 ILE 5 -0.564 5.260 3.468 39 H AIB 6 HN AIB 6 -1.634 7.184 -2.273 40 HB11 AIB 6 1HB1 AIB 6 -1.497 8.943 -5.287 41 HB12 AIB 6 2HB1 AIB 6 0.020 9.064 -4.300 42 HB13 AIB 6 3HB1 AIB 6 -0.975 7.546 -4.255 43 HB21 AIB 6 1HB2 AIB 6 -0.628 11.023 -3.350 44 HB22 AIB 6 2HB2 AIB 6 -1.759 11.006 -1.931 45 HB23 AIB 6 3HB2 AIB 6 -0.242 10.009 -1.896 46 HA PRO 7 HA PRO 7 -5.219 10.103 -5.467 47 HB2 PRO 7 2HB PRO 7 -6.834 7.921 -5.517 48 HB3 PRO 7 3HB PRO 7 -5.489 8.147 -6.642 49 HG2 PRO 7 2HG PRO 7 -5.610 6.507 -4.141 50 HG3 PRO 7 3HG PRO 7 -4.900 6.098 -5.714 51 HD2 PRO 7 2HD PRO 7 -3.407 6.928 -3.613 52 HD3 PRO 7 3HD PRO 7 -2.973 7.292 -5.295 53 H LEU 8 HN LEU 8 -5.121 8.671 -2.348 54 HA LEU 8 HA LEU 8 -7.773 8.897 -1.513 55 HB2 LEU 8 2HB LEU 8 -5.236 8.401 -0.327 56 HB3 LEU 8 3HB LEU 8 -6.072 9.608 0.647 57 HG LEU 8 HG LEU 8 -7.029 6.826 -0.017 58 HD11 LEU 8 1HD1 LEU 8 -5.349 7.749 1.992 59 HD12 LEU 8 2HD1 LEU 8 -6.206 6.208 1.951 60 HD13 LEU 8 3HD1 LEU 8 -6.927 7.597 2.765 61 HD21 LEU 8 1HD2 LEU 8 -9.075 7.734 0.128 62 HD22 LEU 8 2HD2 LEU 8 -8.475 9.222 0.861 63 HD23 LEU 8 3HD2 LEU 8 -8.743 7.792 1.859 64 H LEU 9 HN LEU 9 -5.146 11.279 -1.430 65 HA LEU 9 HA LEU 9 -7.159 13.353 -0.853 66 HB2 LEU 9 2HB LEU 9 -4.230 13.660 -0.300 67 HB3 LEU 9 3HB LEU 9 -5.581 14.579 0.362 68 HG LEU 9 HG LEU 9 -4.965 11.702 1.031 69 HD11 LEU 9 1HD1 LEU 9 -4.615 14.007 2.901 70 HD12 LEU 9 2HD1 LEU 9 -3.327 13.567 1.780 71 HD13 LEU 9 3HD1 LEU 9 -3.904 12.394 2.963 72 HD21 LEU 9 1HD2 LEU 9 -6.671 11.831 2.631 73 HD22 LEU 9 2HD2 LEU 9 -7.362 12.567 1.184 74 HD23 LEU 9 3HD2 LEU 9 -6.781 13.587 2.501 75 H AIB 10 HN AIB 10 -6.208 12.120 -3.426 76 HB11 AIB 10 1HB1 AIB 10 -4.718 12.147 -6.157 77 HB12 AIB 10 2HB1 AIB 10 -6.407 11.841 -5.570 78 HB13 AIB 10 3HB1 AIB 10 -6.104 13.088 -6.853 79 HB21 AIB 10 1HB2 AIB 10 -3.724 14.331 -5.891 80 HB22 AIB 10 2HB2 AIB 10 -3.978 15.099 -4.267 81 HB23 AIB 10 3HB2 AIB 10 -3.420 13.375 -4.380 82 HA PRO 11 HA PRO 11 -8.442 16.274 -6.399 83 HB2 PRO 11 2HB PRO 11 -10.814 15.732 -5.196 84 HB3 PRO 11 3HB PRO 11 -10.235 14.854 -6.616 85 HG2 PRO 11 2HG PRO 11 -10.129 14.069 -3.729 86 HG3 PRO 11 3HG PRO 11 -10.546 13.082 -5.142 87 HD2 PRO 11 2HD PRO 11 -8.107 12.990 -3.971 88 HD3 PRO 11 3HD PRO 11 -8.339 12.740 -5.713 89 HN1 DCL 12 HN DCL 12 -8.874 15.302 -2.981 90 HA DCL 12 HA DCL 12 -9.427 18.165 -2.133 91 HC1 DCL 12 2HB1 DCL 12 -7.227 17.180 -0.447 92 HC2 DCL 12 3HB1 DCL 12 -6.709 17.171 -2.186 93 HB1 DCL 12 2HB DCL 12 -9.607 17.186 0.155 94 HB2 DCL 12 3HB DCL 12 -10.637 16.292 -1.042 95 HG DCL 12 HG DCL 12 -7.956 15.117 -0.925 96 HD11 DCL 12 1HD1 DCL 12 -9.580 13.167 -0.011 97 HD12 DCL 12 2HD1 DCL 12 -10.887 14.338 -0.477 98 HD13 DCL 12 3HD1 DCL 12 -9.714 13.740 -1.728 99 HD21 DCL 12 1HD2 DCL 12 -9.160 15.932 1.681 100 HD22 DCL 12 2HD2 DCL 12 -8.790 14.160 1.555 101 HD23 DCL 12 3HD2 DCL 12 -7.477 15.384 1.282 102 HXT DCL 12 4H1 DCL 12 -6.600 19.437 -2.005 Start of MODEL 16 1 H1 ACE 1 1H1 ACE 1 1.862 -0.285 0.568 2 H2 ACE 1 2H1 ACE 1 0.669 0.066 1.842 3 H3 ACE 1 3H1 ACE 1 0.226 0.262 0.129 4 H AIB 2 HN AIB 2 0.536 2.056 -0.915 5 HB11 AIB 2 1HB1 AIB 2 3.454 3.157 0.121 6 HB12 AIB 2 2HB1 AIB 2 3.372 4.250 -1.324 7 HB13 AIB 2 3HB1 AIB 2 3.312 4.951 0.349 8 HB21 AIB 2 1HB2 AIB 2 1.525 4.548 1.802 9 HB22 AIB 2 2HB2 AIB 2 0.932 5.836 0.671 10 HB23 AIB 2 3HB2 AIB 2 -0.134 4.425 1.080 11 H ASN 3 HN ASN 3 0.945 2.809 -2.562 12 HA ASN 3 HA ASN 3 0.792 5.187 -4.129 13 HB2 ASN 3 2HB ASN 3 -0.217 2.425 -4.841 14 HB3 ASN 3 3HB ASN 3 0.174 3.728 -5.959 15 HD21 ASN 3 1HD2 ASN 3 1.323 1.033 -4.297 16 HD22 ASN 3 2HD2 ASN 3 2.998 1.194 -4.690 17 H ILE 4 HN ILE 4 -1.428 3.488 -2.160 18 HA ILE 4 HA ILE 4 -3.806 4.411 -3.502 19 HB ILE 4 HB ILE 4 -3.602 3.272 -0.717 20 HG12 ILE 4 2HG1 ILE 4 -4.006 1.818 -3.340 21 HG13 ILE 4 3HG1 ILE 4 -2.557 1.749 -2.343 22 HG21 ILE 4 1HG2 ILE 4 -5.806 3.509 -0.650 23 HG22 ILE 4 2HG2 ILE 4 -5.752 4.320 -2.214 24 HG23 ILE 4 3HG2 ILE 4 -5.975 2.572 -2.135 25 HD11 ILE 4 1HD1 ILE 4 -4.524 1.028 -0.584 26 HD12 ILE 4 2HD1 ILE 4 -5.069 0.307 -2.099 27 HD13 ILE 4 3HD1 ILE 4 -3.469 -0.077 -1.464 28 H ILE 5 HN ILE 5 -1.735 5.502 -0.931 29 HA ILE 5 HA ILE 5 -3.532 7.320 0.288 30 HB ILE 5 HB ILE 5 -0.519 7.231 0.228 31 HG12 ILE 5 2HG1 ILE 5 -1.820 5.429 1.431 32 HG13 ILE 5 3HG1 ILE 5 -0.694 6.336 2.436 33 HG21 ILE 5 1HG2 ILE 5 -1.003 9.511 0.575 34 HG22 ILE 5 2HG2 ILE 5 -2.365 9.142 1.632 35 HG23 ILE 5 3HG2 ILE 5 -0.716 8.840 2.180 36 HD11 ILE 5 1HD1 ILE 5 -3.084 5.812 3.297 37 HD12 ILE 5 2HD1 ILE 5 -2.374 7.401 3.585 38 HD13 ILE 5 3HD1 ILE 5 -3.547 7.182 2.287 39 H AIB 6 HN AIB 6 -1.530 7.375 -2.571 40 HB11 AIB 6 1HB1 AIB 6 -1.567 9.191 -5.540 41 HB12 AIB 6 2HB1 AIB 6 -0.026 9.398 -4.605 42 HB13 AIB 6 3HB1 AIB 6 -0.920 7.819 -4.546 43 HB21 AIB 6 1HB2 AIB 6 -1.824 11.186 -2.136 44 HB22 AIB 6 2HB2 AIB 6 -0.258 10.271 -2.165 45 HB23 AIB 6 3HB2 AIB 6 -0.741 11.289 -3.587 46 HA PRO 7 HA PRO 7 -5.338 10.175 -5.584 47 HB2 PRO 7 2HB PRO 7 -6.834 7.911 -5.644 48 HB3 PRO 7 3HB PRO 7 -5.538 8.237 -6.801 49 HG2 PRO 7 2HG PRO 7 -5.496 6.532 -4.341 50 HG3 PRO 7 3HG PRO 7 -4.813 6.201 -5.943 51 HD2 PRO 7 2HD PRO 7 -3.304 7.060 -3.865 52 HD3 PRO 7 3HD PRO 7 -2.941 7.487 -5.549 53 H LEU 8 HN LEU 8 -5.074 8.669 -2.508 54 HA LEU 8 HA LEU 8 -7.713 8.747 -1.599 55 HB2 LEU 8 2HB LEU 8 -5.125 8.320 -0.498 56 HB3 LEU 8 3HB LEU 8 -5.988 9.452 0.542 57 HG LEU 8 HG LEU 8 -6.839 6.656 -0.205 58 HD11 LEU 8 1HD1 LEU 8 -6.803 6.628 2.426 59 HD12 LEU 8 2HD1 LEU 8 -5.639 7.932 2.198 60 HD13 LEU 8 3HD1 LEU 8 -5.336 6.347 1.488 61 HD21 LEU 8 1HD2 LEU 8 -8.296 8.869 1.205 62 HD22 LEU 8 2HD2 LEU 8 -8.676 7.172 1.498 63 HD23 LEU 8 3HD2 LEU 8 -8.851 7.848 -0.122 64 H LEU 9 HN LEU 9 -5.196 11.238 -1.556 65 HA LEU 9 HA LEU 9 -7.263 13.201 -0.810 66 HB2 LEU 9 2HB LEU 9 -4.339 13.680 -0.414 67 HB3 LEU 9 3HB LEU 9 -5.710 14.434 0.398 68 HG LEU 9 HG LEU 9 -4.715 11.619 0.842 69 HD11 LEU 9 1HD1 LEU 9 -4.702 13.351 3.134 70 HD12 LEU 9 2HD1 LEU 9 -3.746 14.050 1.828 71 HD13 LEU 9 3HD1 LEU 9 -3.381 12.429 2.417 72 HD21 LEU 9 1HD2 LEU 9 -7.192 11.977 1.080 73 HD22 LEU 9 2HD2 LEU 9 -6.829 13.119 2.374 74 HD23 LEU 9 3HD2 LEU 9 -6.366 11.425 2.538 75 H AIB 10 HN AIB 10 -6.360 12.075 -3.463 76 HB11 AIB 10 1HB1 AIB 10 -6.652 11.845 -5.613 77 HB12 AIB 10 2HB1 AIB 10 -6.437 13.131 -6.875 78 HB13 AIB 10 3HB1 AIB 10 -4.993 12.240 -6.231 79 HB21 AIB 10 1HB2 AIB 10 -3.710 13.566 -4.427 80 HB22 AIB 10 2HB2 AIB 10 -4.099 14.428 -5.975 81 HB23 AIB 10 3HB2 AIB 10 -4.380 15.251 -4.382 82 HA PRO 11 HA PRO 11 -8.963 16.151 -6.254 83 HB2 PRO 11 2HB PRO 11 -11.263 15.395 -5.026 84 HB3 PRO 11 3HB PRO 11 -10.657 14.618 -6.493 85 HG2 PRO 11 2HG PRO 11 -10.430 13.726 -3.644 86 HG3 PRO 11 3HG PRO 11 -10.810 12.771 -5.089 87 HD2 PRO 11 2HD PRO 11 -8.344 12.803 -3.972 88 HD3 PRO 11 3HD PRO 11 -8.599 12.608 -5.718 89 HN1 DCL 12 HN DCL 12 -8.132 15.294 -3.030 90 HA DCL 12 HA DCL 12 -9.628 17.447 -1.591 91 HC1 DCL 12 2HB1 DCL 12 -6.606 17.978 -1.950 92 HC2 DCL 12 3HB1 DCL 12 -7.847 18.721 -3.045 93 HB1 DCL 12 2HB DCL 12 -7.270 15.604 -0.938 94 HB2 DCL 12 3HB DCL 12 -7.702 16.977 0.167 95 HG DCL 12 HG DCL 12 -9.666 14.803 -0.772 96 HD11 DCL 12 1HD1 DCL 12 -10.818 15.773 1.431 97 HD12 DCL 12 2HD1 DCL 12 -9.718 17.192 1.166 98 HD13 DCL 12 3HD1 DCL 12 -10.926 16.728 -0.108 99 HD21 DCL 12 1HD2 DCL 12 -8.626 13.440 0.708 100 HD22 DCL 12 2HD2 DCL 12 -7.608 14.793 1.362 101 HD23 DCL 12 3HD2 DCL 12 -9.286 14.526 2.003 102 HXT DCL 12 4H1 DCL 12 -8.224 20.201 -1.358 Start of MODEL 17 1 H1 ACE 1 1H1 ACE 1 1.558 -0.355 1.685 2 H2 ACE 1 2H1 ACE 1 -0.099 0.218 1.377 3 H3 ACE 1 3H1 ACE 1 0.995 -0.116 0.013 4 H AIB 2 HN AIB 2 0.472 1.956 -0.746 5 HB11 AIB 2 1HB1 AIB 2 3.344 3.750 0.916 6 HB12 AIB 2 2HB1 AIB 2 3.395 3.221 -0.819 7 HB13 AIB 2 3HB1 AIB 2 3.274 4.985 -0.411 8 HB21 AIB 2 1HB2 AIB 2 1.469 4.437 1.970 9 HB22 AIB 2 2HB2 AIB 2 0.916 5.737 0.832 10 HB23 AIB 2 3HB2 AIB 2 -0.184 4.349 1.229 11 H ASN 3 HN ASN 3 0.907 2.698 -2.395 12 HA ASN 3 HA ASN 3 0.791 5.072 -3.970 13 HB2 ASN 3 2HB ASN 3 0.079 2.192 -4.508 14 HB3 ASN 3 3HB ASN 3 -0.169 3.454 -5.711 15 HD21 ASN 3 1HD2 ASN 3 1.667 1.067 -5.475 16 HD22 ASN 3 2HD2 ASN 3 3.232 1.703 -5.835 17 H ILE 4 HN ILE 4 -1.462 3.402 -2.014 18 HA ILE 4 HA ILE 4 -3.822 4.339 -3.376 19 HB ILE 4 HB ILE 4 -3.646 3.230 -0.576 20 HG12 ILE 4 2HG1 ILE 4 -2.610 1.660 -2.142 21 HG13 ILE 4 3HG1 ILE 4 -4.158 1.039 -1.579 22 HG21 ILE 4 1HG2 ILE 4 -6.022 2.446 -1.740 23 HG22 ILE 4 2HG2 ILE 4 -5.812 3.755 -0.579 24 HG23 ILE 4 3HG2 ILE 4 -5.807 4.101 -2.308 25 HD11 ILE 4 1HD1 ILE 4 -5.153 1.956 -3.705 26 HD12 ILE 4 2HD1 ILE 4 -3.499 2.219 -4.257 27 HD13 ILE 4 3HD1 ILE 4 -4.055 0.588 -3.884 28 H ILE 5 HN ILE 5 -1.748 5.448 -0.818 29 HA ILE 5 HA ILE 5 -3.533 7.291 0.380 30 HB ILE 5 HB ILE 5 -0.521 7.182 0.319 31 HG12 ILE 5 2HG1 ILE 5 -1.840 5.407 1.548 32 HG13 ILE 5 3HG1 ILE 5 -0.698 6.313 2.534 33 HG21 ILE 5 1HG2 ILE 5 -0.980 9.468 0.637 34 HG22 ILE 5 2HG2 ILE 5 -2.354 9.128 1.688 35 HG23 ILE 5 3HG2 ILE 5 -0.713 8.817 2.254 36 HD11 ILE 5 1HD1 ILE 5 -2.338 7.344 3.728 37 HD12 ILE 5 2HD1 ILE 5 -3.504 7.265 2.407 38 HD13 ILE 5 3HD1 ILE 5 -3.144 5.821 3.352 39 H AIB 6 HN AIB 6 -1.534 7.299 -2.481 40 HB11 AIB 6 1HB1 AIB 6 -1.607 8.986 -5.464 41 HB12 AIB 6 2HB1 AIB 6 -0.059 9.366 -4.598 42 HB13 AIB 6 3HB1 AIB 6 -0.829 7.733 -4.408 43 HB21 AIB 6 1HB2 AIB 6 -1.811 11.116 -2.092 44 HB22 AIB 6 2HB2 AIB 6 -0.247 10.195 -2.111 45 HB23 AIB 6 3HB2 AIB 6 -0.728 11.199 -3.545 46 HA PRO 7 HA PRO 7 -5.326 10.076 -5.532 47 HB2 PRO 7 2HB PRO 7 -6.832 7.816 -5.564 48 HB3 PRO 7 3HB PRO 7 -5.533 8.122 -6.724 49 HG2 PRO 7 2HG PRO 7 -5.500 6.450 -4.241 50 HG3 PRO 7 3HG PRO 7 -4.817 6.095 -5.838 51 HD2 PRO 7 2HD PRO 7 -3.306 6.975 -3.770 52 HD3 PRO 7 3HD PRO 7 -2.940 7.379 -5.460 53 H LEU 8 HN LEU 8 -5.070 8.609 -2.437 54 HA LEU 8 HA LEU 8 -7.710 8.708 -1.530 55 HB2 LEU 8 2HB LEU 8 -5.123 8.288 -0.421 56 HB3 LEU 8 3HB LEU 8 -5.984 9.437 0.602 57 HG LEU 8 HG LEU 8 -6.843 6.634 -0.106 58 HD11 LEU 8 1HD1 LEU 8 -6.825 6.830 2.596 59 HD12 LEU 8 2HD1 LEU 8 -5.479 7.887 2.171 60 HD13 LEU 8 3HD1 LEU 8 -5.486 6.209 1.630 61 HD21 LEU 8 1HD2 LEU 8 -8.656 7.222 1.639 62 HD22 LEU 8 2HD2 LEU 8 -8.867 7.764 -0.026 63 HD23 LEU 8 3HD2 LEU 8 -8.303 8.895 1.206 64 H LEU 9 HN LEU 9 -5.185 11.192 -1.516 65 HA LEU 9 HA LEU 9 -7.248 13.171 -0.801 66 HB2 LEU 9 2HB LEU 9 -4.324 13.044 -0.137 67 HB3 LEU 9 3HB LEU 9 -5.228 14.554 -0.055 68 HG LEU 9 HG LEU 9 -6.783 12.909 1.461 69 HD11 LEU 9 1HD1 LEU 9 -5.570 11.419 2.711 70 HD12 LEU 9 2HD1 LEU 9 -4.038 12.235 2.402 71 HD13 LEU 9 3HD1 LEU 9 -4.782 11.249 1.143 72 HD21 LEU 9 1HD2 LEU 9 -6.040 14.182 3.297 73 HD22 LEU 9 2HD2 LEU 9 -5.859 15.232 1.892 74 HD23 LEU 9 3HD2 LEU 9 -4.446 14.432 2.583 75 H AIB 10 HN AIB 10 -6.340 12.006 -3.437 76 HB11 AIB 10 1HB1 AIB 10 -6.422 13.019 -6.859 77 HB12 AIB 10 2HB1 AIB 10 -4.975 12.134 -6.213 78 HB13 AIB 10 3HB1 AIB 10 -6.632 11.749 -5.581 79 HB21 AIB 10 1HB2 AIB 10 -4.326 15.123 -4.338 80 HB22 AIB 10 2HB2 AIB 10 -3.674 13.436 -4.482 81 HB23 AIB 10 3HB2 AIB 10 -4.094 14.379 -5.975 82 HA PRO 11 HA PRO 11 -8.918 16.065 -6.280 83 HB2 PRO 11 2HB PRO 11 -11.224 15.343 -5.042 84 HB3 PRO 11 3HB PRO 11 -10.623 14.541 -6.499 85 HG2 PRO 11 2HG PRO 11 -10.402 13.686 -3.639 86 HG3 PRO 11 3HG PRO 11 -10.790 12.714 -5.070 87 HD2 PRO 11 2HD PRO 11 -8.323 12.744 -3.954 88 HD3 PRO 11 3HD PRO 11 -8.580 12.527 -5.697 89 HN1 DCL 12 HN DCL 12 -8.103 15.240 -3.042 90 HA DCL 12 HA DCL 12 -9.568 17.470 -1.666 91 HC1 DCL 12 2HB1 DCL 12 -6.628 18.027 -1.479 92 HC2 DCL 12 3HB1 DCL 12 -7.307 18.295 -3.140 93 HB1 DCL 12 2HB DCL 12 -7.318 15.531 -0.909 94 HB2 DCL 12 3HB DCL 12 -7.745 16.928 0.168 95 HG DCL 12 HG DCL 12 -9.744 14.816 -0.837 96 HD11 DCL 12 1HD1 DCL 12 -10.902 15.876 1.360 97 HD12 DCL 12 2HD1 DCL 12 -9.802 17.273 0.993 98 HD13 DCL 12 3HD1 DCL 12 -11.018 16.725 -0.240 99 HD21 DCL 12 1HD2 DCL 12 -7.901 14.897 1.554 100 HD22 DCL 12 2HD2 DCL 12 -9.616 14.379 1.849 101 HD23 DCL 12 3HD2 DCL 12 -8.590 13.486 0.646 102 HXT DCL 12 4H1 DCL 12 -8.255 20.177 -2.281 Start of MODEL 18 1 H1 ACE 1 1H1 ACE 1 -0.026 0.249 0.512 2 H2 ACE 1 2H1 ACE 1 1.646 -0.280 0.208 3 H3 ACE 1 3H1 ACE 1 1.031 -0.186 1.876 4 H AIB 2 HN AIB 2 0.564 2.011 -0.859 5 HB11 AIB 2 1HB1 AIB 2 3.370 3.788 0.928 6 HB12 AIB 2 2HB1 AIB 2 3.474 3.307 -0.819 7 HB13 AIB 2 3HB1 AIB 2 3.323 5.058 -0.367 8 HB21 AIB 2 1HB2 AIB 2 0.926 5.753 0.831 9 HB22 AIB 2 2HB2 AIB 2 -0.171 4.346 1.160 10 HB23 AIB 2 3HB2 AIB 2 1.462 4.428 1.948 11 H ASN 3 HN ASN 3 1.034 2.802 -2.475 12 HA ASN 3 HA ASN 3 0.937 5.216 -3.989 13 HB2 ASN 3 2HB ASN 3 0.261 3.759 -5.860 14 HB3 ASN 3 3HB ASN 3 1.662 3.115 -5.008 15 HD21 ASN 3 1HD2 ASN 3 -1.459 2.504 -6.114 16 HD22 ASN 3 2HD2 ASN 3 -1.698 0.971 -5.353 17 H ILE 4 HN ILE 4 -1.351 3.472 -2.140 18 HA ILE 4 HA ILE 4 -3.683 4.422 -3.541 19 HB ILE 4 HB ILE 4 -3.546 3.222 -0.775 20 HG12 ILE 4 2HG1 ILE 4 -4.455 1.229 -2.396 21 HG13 ILE 4 3HG1 ILE 4 -3.296 2.020 -3.459 22 HG21 ILE 4 1HG2 ILE 4 -5.914 2.611 -2.253 23 HG22 ILE 4 2HG2 ILE 4 -5.750 3.469 -0.723 24 HG23 ILE 4 3HG2 ILE 4 -5.663 4.356 -2.244 25 HD11 ILE 4 1HD1 ILE 4 -2.804 0.168 -1.392 26 HD12 ILE 4 2HD1 ILE 4 -1.639 0.984 -2.435 27 HD13 ILE 4 3HD1 ILE 4 -2.107 1.710 -0.897 28 H ILE 5 HN ILE 5 -1.690 5.484 -0.900 29 HA ILE 5 HA ILE 5 -3.526 7.277 0.297 30 HB ILE 5 HB ILE 5 -0.512 7.200 0.314 31 HG12 ILE 5 2HG1 ILE 5 -1.845 5.380 1.461 32 HG13 ILE 5 3HG1 ILE 5 -0.739 6.271 2.501 33 HG21 ILE 5 1HG2 ILE 5 -0.993 8.737 2.408 34 HG22 ILE 5 2HG2 ILE 5 -0.780 9.415 0.795 35 HG23 ILE 5 3HG2 ILE 5 -2.402 9.192 1.449 36 HD11 ILE 5 1HD1 ILE 5 -3.267 5.737 3.160 37 HD12 ILE 5 2HD1 ILE 5 -2.404 7.168 3.725 38 HD13 ILE 5 3HD1 ILE 5 -3.502 7.286 2.351 39 H AIB 6 HN AIB 6 -1.451 7.380 -2.508 40 HB11 AIB 6 1HB1 AIB 6 0.120 9.387 -4.433 41 HB12 AIB 6 2HB1 AIB 6 -0.843 7.850 -4.496 42 HB13 AIB 6 3HB1 AIB 6 -1.380 9.298 -5.450 43 HB21 AIB 6 1HB2 AIB 6 -0.164 10.284 -2.084 44 HB22 AIB 6 2HB2 AIB 6 -0.720 11.348 -3.444 45 HB23 AIB 6 3HB2 AIB 6 -1.759 11.139 -1.971 46 HA PRO 7 HA PRO 7 -5.190 10.198 -5.586 47 HB2 PRO 7 2HB PRO 7 -6.670 7.926 -5.717 48 HB3 PRO 7 3HB PRO 7 -5.345 8.275 -6.834 49 HG2 PRO 7 2HG PRO 7 -5.360 6.538 -4.395 50 HG3 PRO 7 3HG PRO 7 -4.631 6.232 -5.982 51 HD2 PRO 7 2HD PRO 7 -3.185 7.072 -3.852 52 HD3 PRO 7 3HD PRO 7 -2.779 7.524 -5.520 53 H LEU 8 HN LEU 8 -5.002 8.653 -2.524 54 HA LEU 8 HA LEU 8 -7.665 8.702 -1.687 55 HB2 LEU 8 2HB LEU 8 -5.104 8.280 -0.520 56 HB3 LEU 8 3HB LEU 8 -6.004 9.393 0.509 57 HG LEU 8 HG LEU 8 -6.813 6.601 -0.293 58 HD11 LEU 8 1HD1 LEU 8 -6.032 7.842 2.339 59 HD12 LEU 8 2HD1 LEU 8 -5.149 6.611 1.437 60 HD13 LEU 8 3HD1 LEU 8 -6.713 6.226 2.155 61 HD21 LEU 8 1HD2 LEU 8 -8.424 8.853 0.500 62 HD22 LEU 8 2HD2 LEU 8 -8.516 7.564 1.700 63 HD23 LEU 8 3HD2 LEU 8 -8.921 7.231 0.016 64 H LEU 9 HN LEU 9 -5.168 11.210 -1.540 65 HA LEU 9 HA LEU 9 -7.272 13.149 -0.831 66 HB2 LEU 9 2HB LEU 9 -4.327 13.213 -0.194 67 HB3 LEU 9 3HB LEU 9 -5.454 14.527 0.135 68 HG LEU 9 HG LEU 9 -6.564 12.279 1.372 69 HD11 LEU 9 1HD1 LEU 9 -4.005 11.558 0.978 70 HD12 LEU 9 2HD1 LEU 9 -4.955 11.065 2.380 71 HD13 LEU 9 3HD1 LEU 9 -3.846 12.432 2.503 72 HD21 LEU 9 1HD2 LEU 9 -4.878 14.277 2.826 73 HD22 LEU 9 2HD2 LEU 9 -6.425 13.568 3.289 74 HD23 LEU 9 3HD2 LEU 9 -6.359 14.783 2.012 75 H AIB 10 HN AIB 10 -6.280 12.063 -3.471 76 HB11 AIB 10 1HB1 AIB 10 -4.840 12.291 -6.218 77 HB12 AIB 10 2HB1 AIB 10 -6.495 11.849 -5.621 78 HB13 AIB 10 3HB1 AIB 10 -6.297 13.160 -6.861 79 HB21 AIB 10 1HB2 AIB 10 -4.290 15.260 -4.299 80 HB22 AIB 10 2HB2 AIB 10 -3.615 13.577 -4.337 81 HB23 AIB 10 3HB2 AIB 10 -3.962 14.451 -5.889 82 HA PRO 11 HA PRO 11 -8.822 16.171 -6.276 83 HB2 PRO 11 2HB PRO 11 -11.152 15.396 -5.119 84 HB3 PRO 11 3HB PRO 11 -10.506 14.638 -6.579 85 HG2 PRO 11 2HG PRO 11 -10.352 13.711 -3.737 86 HG3 PRO 11 3HG PRO 11 -10.692 12.773 -5.203 87 HD2 PRO 11 2HD PRO 11 -8.256 12.796 -4.021 88 HD3 PRO 11 3HD PRO 11 -8.464 12.622 -5.775 89 HN1 DCL 12 HN DCL 12 -8.088 15.268 -3.038 90 HA DCL 12 HA DCL 12 -9.610 17.449 -1.647 91 HC1 DCL 12 2HB1 DCL 12 -6.550 17.842 -1.856 92 HC2 DCL 12 3HB1 DCL 12 -7.718 18.685 -2.959 93 HB1 DCL 12 2HB DCL 12 -7.364 15.510 -0.877 94 HB2 DCL 12 3HB DCL 12 -7.835 16.874 0.223 95 HG DCL 12 HG DCL 12 -9.785 14.774 -0.893 96 HD11 DCL 12 1HD1 DCL 12 -10.661 15.990 1.570 97 HD12 DCL 12 2HD1 DCL 12 -10.023 17.343 0.543 98 HD13 DCL 12 3HD1 DCL 12 -11.337 16.263 -0.091 99 HD21 DCL 12 1HD2 DCL 12 -8.955 14.901 2.028 100 HD22 DCL 12 2HD2 DCL 12 -9.578 13.506 1.048 101 HD23 DCL 12 3HD2 DCL 12 -7.865 14.071 0.839 102 HXT DCL 12 4H1 DCL 12 -8.076 20.121 -1.230 Start of MODEL 19 1 H1 ACE 1 1H1 ACE 1 1.781 -0.412 1.196 2 H2 ACE 1 2H1 ACE 1 0.218 0.118 1.863 3 H3 ACE 1 3H1 ACE 1 0.460 0.059 0.100 4 H AIB 2 HN AIB 2 0.467 1.941 -0.739 5 HB11 AIB 2 1HB1 AIB 2 3.406 3.009 0.273 6 HB12 AIB 2 2HB1 AIB 2 3.338 4.080 -1.190 7 HB13 AIB 2 3HB1 AIB 2 3.294 4.808 0.472 8 HB21 AIB 2 1HB2 AIB 2 0.935 5.739 0.787 9 HB22 AIB 2 2HB2 AIB 2 -0.159 4.357 1.218 10 HB23 AIB 2 3HB2 AIB 2 1.505 4.457 1.936 11 H ASN 3 HN ASN 3 0.885 2.662 -2.399 12 HA ASN 3 HA ASN 3 0.767 5.017 -4.003 13 HB2 ASN 3 2HB ASN 3 0.223 2.109 -4.442 14 HB3 ASN 3 3HB ASN 3 -0.364 3.269 -5.629 15 HD21 ASN 3 1HD2 ASN 3 2.109 1.277 -4.912 16 HD22 ASN 3 2HD2 ASN 3 3.385 2.055 -5.779 17 H ILE 4 HN ILE 4 -1.476 3.387 -2.001 18 HA ILE 4 HA ILE 4 -3.842 4.329 -3.352 19 HB ILE 4 HB ILE 4 -3.582 3.174 -0.574 20 HG12 ILE 4 2HG1 ILE 4 -2.759 1.615 -2.280 21 HG13 ILE 4 3HG1 ILE 4 -4.280 1.052 -1.596 22 HG21 ILE 4 1HG2 ILE 4 -5.793 4.286 -2.047 23 HG22 ILE 4 2HG2 ILE 4 -6.084 2.591 -1.660 24 HG23 ILE 4 3HG2 ILE 4 -5.721 3.740 -0.372 25 HD11 ILE 4 1HD1 ILE 4 -5.427 2.051 -3.586 26 HD12 ILE 4 2HD1 ILE 4 -3.828 2.321 -4.279 27 HD13 ILE 4 3HD1 ILE 4 -4.372 0.680 -3.929 28 H ILE 5 HN ILE 5 -1.743 5.431 -0.808 29 HA ILE 5 HA ILE 5 -3.504 7.299 0.386 30 HB ILE 5 HB ILE 5 -0.493 7.159 0.316 31 HG12 ILE 5 2HG1 ILE 5 -1.822 5.402 1.557 32 HG13 ILE 5 3HG1 ILE 5 -0.674 6.305 2.539 33 HG21 ILE 5 1HG2 ILE 5 -0.855 8.771 2.362 34 HG22 ILE 5 2HG2 ILE 5 -0.725 9.399 0.721 35 HG23 ILE 5 3HG2 ILE 5 -2.310 9.213 1.470 36 HD11 ILE 5 1HD1 ILE 5 -3.374 7.436 2.461 37 HD12 ILE 5 2HD1 ILE 5 -3.249 5.845 3.211 38 HD13 ILE 5 3HD1 ILE 5 -2.280 7.186 3.821 39 H AIB 6 HN AIB 6 -1.514 7.271 -2.482 40 HB11 AIB 6 1HB1 AIB 6 -1.468 9.137 -5.484 41 HB12 AIB 6 2HB1 AIB 6 0.051 9.138 -4.491 42 HB13 AIB 6 3HB1 AIB 6 -1.007 7.664 -4.531 43 HB21 AIB 6 1HB2 AIB 6 -0.191 10.152 -2.134 44 HB22 AIB 6 2HB2 AIB 6 -0.667 11.155 -3.568 45 HB23 AIB 6 3HB2 AIB 6 -1.743 11.089 -2.108 46 HA PRO 7 HA PRO 7 -5.288 10.079 -5.529 47 HB2 PRO 7 2HB PRO 7 -6.822 7.839 -5.543 48 HB3 PRO 7 3HB PRO 7 -5.525 8.123 -6.711 49 HG2 PRO 7 2HG PRO 7 -5.501 6.462 -4.220 50 HG3 PRO 7 3HG PRO 7 -4.829 6.091 -5.819 51 HD2 PRO 7 2HD PRO 7 -3.298 6.962 -3.762 52 HD3 PRO 7 3HD PRO 7 -2.935 7.353 -5.456 53 H LEU 8 HN LEU 8 -5.036 8.624 -2.428 54 HA LEU 8 HA LEU 8 -7.671 8.762 -1.511 55 HB2 LEU 8 2HB LEU 8 -5.086 8.308 -0.412 56 HB3 LEU 8 3HB LEU 8 -5.926 9.471 0.612 57 HG LEU 8 HG LEU 8 -6.827 6.679 -0.086 58 HD11 LEU 8 1HD1 LEU 8 -5.681 7.985 2.345 59 HD12 LEU 8 2HD1 LEU 8 -5.260 6.446 1.594 60 HD13 LEU 8 3HD1 LEU 8 -6.762 6.601 2.504 61 HD21 LEU 8 1HD2 LEU 8 -8.901 7.447 0.200 62 HD22 LEU 8 2HD2 LEU 8 -8.331 9.008 0.790 63 HD23 LEU 8 3HD2 LEU 8 -8.476 7.644 1.900 64 H LEU 9 HN LEU 9 -5.111 11.209 -1.525 65 HA LEU 9 HA LEU 9 -7.139 13.220 -0.798 66 HB2 LEU 9 2HB LEU 9 -4.277 12.910 -0.042 67 HB3 LEU 9 3HB LEU 9 -4.937 14.537 -0.193 68 HG LEU 9 HG LEU 9 -6.539 14.106 1.549 69 HD11 LEU 9 1HD1 LEU 9 -7.169 11.865 1.214 70 HD12 LEU 9 2HD1 LEU 9 -6.384 11.902 2.792 71 HD13 LEU 9 3HD1 LEU 9 -5.511 11.287 1.389 72 HD21 LEU 9 1HD2 LEU 9 -4.843 13.340 3.390 73 HD22 LEU 9 2HD2 LEU 9 -4.625 14.879 2.557 74 HD23 LEU 9 3HD2 LEU 9 -3.673 13.474 2.077 75 H AIB 10 HN AIB 10 -6.270 12.032 -3.438 76 HB11 AIB 10 1HB1 AIB 10 -6.379 13.021 -6.857 77 HB12 AIB 10 2HB1 AIB 10 -4.913 12.150 -6.238 78 HB13 AIB 10 3HB1 AIB 10 -6.554 11.753 -5.571 79 HB21 AIB 10 1HB2 AIB 10 -4.015 14.373 -6.001 80 HB22 AIB 10 2HB2 AIB 10 -4.233 15.127 -4.366 81 HB23 AIB 10 3HB2 AIB 10 -3.595 13.434 -4.508 82 HA PRO 11 HA PRO 11 -8.828 16.095 -6.288 83 HB2 PRO 11 2HB PRO 11 -11.134 15.392 -5.040 84 HB3 PRO 11 3HB PRO 11 -10.544 14.581 -6.496 85 HG2 PRO 11 2HG PRO 11 -10.318 13.734 -3.634 86 HG3 PRO 11 3HG PRO 11 -10.718 12.760 -5.061 87 HD2 PRO 11 2HD PRO 11 -8.247 12.777 -3.954 88 HD3 PRO 11 3HD PRO 11 -8.511 12.556 -5.695 89 HN1 DCL 12 HN DCL 12 -8.169 15.203 -2.996 90 HA DCL 12 HA DCL 12 -9.547 17.518 -1.685 91 HC1 DCL 12 2HB1 DCL 12 -6.538 17.838 -1.490 92 HC2 DCL 12 3HB1 DCL 12 -7.290 18.319 -3.070 93 HB1 DCL 12 2HB DCL 12 -7.416 15.483 -0.826 94 HB2 DCL 12 3HB DCL 12 -7.875 16.880 0.237 95 HG DCL 12 HG DCL 12 -9.856 14.828 -0.915 96 HD11 DCL 12 1HD1 DCL 12 -10.907 16.025 1.416 97 HD12 DCL 12 2HD1 DCL 12 -10.010 17.394 0.632 98 HD13 DCL 12 3HD1 DCL 12 -11.306 16.514 -0.285 99 HD21 DCL 12 1HD2 DCL 12 -8.355 14.957 1.749 100 HD22 DCL 12 2HD2 DCL 12 -9.979 14.158 1.613 101 HD23 DCL 12 3HD2 DCL 12 -8.583 13.553 0.623 102 HXT DCL 12 4H1 DCL 12 -8.037 20.169 -1.974 Start of MODEL 20 1 H1 ACE 1 1H1 ACE 1 0.753 0.311 2.188 2 H2 ACE 1 2H1 ACE 1 0.218 0.454 0.496 3 H3 ACE 1 3H1 ACE 1 1.903 0.012 0.862 4 H AIB 2 HN AIB 2 0.489 2.215 -0.654 5 HB11 AIB 2 1HB1 AIB 2 3.199 4.554 -1.094 6 HB12 AIB 2 2HB1 AIB 2 3.067 5.311 0.550 7 HB13 AIB 2 3HB1 AIB 2 3.318 3.520 0.393 8 HB21 AIB 2 1HB2 AIB 2 0.661 6.066 0.819 9 HB22 AIB 2 2HB2 AIB 2 -0.364 4.627 1.230 10 HB23 AIB 2 3HB2 AIB 2 1.268 4.828 1.998 11 H ASN 3 HN ASN 3 0.890 2.938 -2.322 12 HA ASN 3 HA ASN 3 0.596 5.268 -3.952 13 HB2 ASN 3 2HB ASN 3 0.268 2.316 -4.422 14 HB3 ASN 3 3HB ASN 3 -0.212 3.482 -5.652 15 HD21 ASN 3 1HD2 ASN 3 1.291 3.255 -7.172 16 HD22 ASN 3 2HD2 ASN 3 2.993 3.408 -6.921 17 H ILE 4 HN ILE 4 -1.517 3.429 -1.998 18 HA ILE 4 HA ILE 4 -3.924 4.155 -3.433 19 HB ILE 4 HB ILE 4 -3.730 2.953 -0.674 20 HG12 ILE 4 2HG1 ILE 4 -3.883 1.552 -3.352 21 HG13 ILE 4 3HG1 ILE 4 -2.490 1.566 -2.277 22 HG21 ILE 4 1HG2 ILE 4 -5.948 2.993 -0.698 23 HG22 ILE 4 2HG2 ILE 4 -5.899 3.855 -2.235 24 HG23 ILE 4 3HG2 ILE 4 -5.972 2.093 -2.214 25 HD11 ILE 4 1HD1 ILE 4 -3.272 -0.290 -1.370 26 HD12 ILE 4 2HD1 ILE 4 -4.618 0.649 -0.725 27 HD13 ILE 4 3HD1 ILE 4 -4.775 -0.163 -2.282 28 H ILE 5 HN ILE 5 -2.041 5.329 -0.755 29 HA ILE 5 HA ILE 5 -4.076 7.013 0.344 30 HB ILE 5 HB ILE 5 -1.080 7.007 0.706 31 HG12 ILE 5 2HG1 ILE 5 -3.345 6.112 2.503 32 HG13 ILE 5 3HG1 ILE 5 -2.259 5.051 1.613 33 HG21 ILE 5 1HG2 ILE 5 -1.846 9.250 1.085 34 HG22 ILE 5 2HG2 ILE 5 -3.181 8.672 2.081 35 HG23 ILE 5 3HG2 ILE 5 -1.520 8.497 2.646 36 HD11 ILE 5 1HD1 ILE 5 -1.873 6.434 4.148 37 HD12 ILE 5 2HD1 ILE 5 -1.088 4.991 3.505 38 HD13 ILE 5 3HD1 ILE 5 -0.514 6.591 3.035 39 H AIB 6 HN AIB 6 -1.731 7.201 -2.223 40 HB11 AIB 6 1HB1 AIB 6 -1.509 9.087 -5.110 41 HB12 AIB 6 2HB1 AIB 6 -0.047 9.319 -4.061 42 HB13 AIB 6 3HB1 AIB 6 -0.902 7.718 -4.086 43 HB21 AIB 6 1HB2 AIB 6 -0.461 10.031 -1.583 44 HB22 AIB 6 2HB2 AIB 6 -0.799 11.132 -2.984 45 HB23 AIB 6 3HB2 AIB 6 -2.007 10.977 -1.639 46 HA PRO 7 HA PRO 7 -5.206 10.223 -5.453 47 HB2 PRO 7 2HB PRO 7 -6.745 8.006 -5.749 48 HB3 PRO 7 3HB PRO 7 -5.339 8.343 -6.767 49 HG2 PRO 7 2HG PRO 7 -5.567 6.539 -4.389 50 HG3 PRO 7 3HG PRO 7 -4.746 6.254 -5.935 51 HD2 PRO 7 2HD PRO 7 -3.416 6.984 -3.692 52 HD3 PRO 7 3HD PRO 7 -2.888 7.470 -5.316 53 H LEU 8 HN LEU 8 -5.260 8.595 -2.432 54 HA LEU 8 HA LEU 8 -7.969 8.702 -1.764 55 HB2 LEU 8 2HB LEU 8 -5.503 8.170 -0.450 56 HB3 LEU 8 3HB LEU 8 -6.434 9.282 0.551 57 HG LEU 8 HG LEU 8 -7.270 6.539 -0.382 58 HD11 LEU 8 1HD1 LEU 8 -7.377 6.154 2.097 59 HD12 LEU 8 2HD1 LEU 8 -6.550 7.697 2.300 60 HD13 LEU 8 3HD1 LEU 8 -5.756 6.379 1.439 61 HD21 LEU 8 1HD2 LEU 8 -9.266 7.737 -0.429 62 HD22 LEU 8 2HD2 LEU 8 -8.806 8.748 0.941 63 HD23 LEU 8 3HD2 LEU 8 -9.235 7.056 1.197 64 H LEU 9 HN LEU 9 -5.416 11.128 -1.394 65 HA LEU 9 HA LEU 9 -7.501 13.111 -0.759 66 HB2 LEU 9 2HB LEU 9 -5.877 14.357 0.488 67 HB3 LEU 9 3HB LEU 9 -5.910 12.696 1.078 68 HG LEU 9 HG LEU 9 -3.872 13.153 -0.962 69 HD11 LEU 9 1HD1 LEU 9 -2.372 14.396 0.568 70 HD12 LEU 9 2HD1 LEU 9 -3.750 14.686 1.629 71 HD13 LEU 9 3HD1 LEU 9 -3.739 15.351 -0.004 72 HD21 LEU 9 1HD2 LEU 9 -4.322 11.251 0.828 73 HD22 LEU 9 2HD2 LEU 9 -3.295 12.288 1.819 74 HD23 LEU 9 3HD2 LEU 9 -2.693 11.656 0.286 75 H AIB 10 HN AIB 10 -6.383 12.065 -3.363 76 HB11 AIB 10 1HB1 AIB 10 -6.451 11.902 -5.522 77 HB12 AIB 10 2HB1 AIB 10 -6.164 13.241 -6.712 78 HB13 AIB 10 3HB1 AIB 10 -4.758 12.331 -6.013 79 HB21 AIB 10 1HB2 AIB 10 -3.869 14.494 -5.563 80 HB22 AIB 10 2HB2 AIB 10 -4.256 15.202 -3.938 81 HB23 AIB 10 3HB2 AIB 10 -3.617 13.508 -4.062 82 HA PRO 11 HA PRO 11 -8.635 16.305 -6.213 83 HB2 PRO 11 2HB PRO 11 -11.053 15.559 -5.230 84 HB3 PRO 11 3HB PRO 11 -10.331 14.823 -6.666 85 HG2 PRO 11 2HG PRO 11 -10.385 13.818 -3.847 86 HG3 PRO 11 3HG PRO 11 -10.651 12.928 -5.357 87 HD2 PRO 11 2HD PRO 11 -8.297 12.859 -4.020 88 HD3 PRO 11 3HD PRO 11 -8.395 12.736 -5.789 89 HN1 DCL 12 HN DCL 12 -8.131 15.301 -2.962 90 HA DCL 12 HA DCL 12 -9.706 17.430 -1.578 91 HC1 DCL 12 2HB1 DCL 12 -6.781 18.054 -1.231 92 HC2 DCL 12 3HB1 DCL 12 -7.436 18.437 -2.879 93 HB1 DCL 12 2HB DCL 12 -7.447 15.517 -0.793 94 HB2 DCL 12 3HB DCL 12 -7.952 16.855 0.324 95 HG DCL 12 HG DCL 12 -9.862 14.760 -0.871 96 HD11 DCL 12 1HD1 DCL 12 -10.049 17.150 1.021 97 HD12 DCL 12 2HD1 DCL 12 -11.233 16.563 -0.223 98 HD13 DCL 12 3HD1 DCL 12 -11.091 15.706 1.371 99 HD21 DCL 12 1HD2 DCL 12 -9.397 14.674 2.057 100 HD22 DCL 12 2HD2 DCL 12 -9.417 13.334 0.832 101 HD23 DCL 12 3HD2 DCL 12 -7.903 14.302 1.097 102 HXT DCL 12 4H1 DCL 12 -8.457 20.214 -1.891
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