NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
629505 | 6f7n | 34214 | 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 H1 ACE 1 -1.082 -0.689 -2.408 2 H2 ACE 1 H2 ACE 1 -0.137 0.028 -3.736 3 H3 ACE 1 H3 ACE 1 0.648 -1.074 -2.579 4 H LEU 2 H LEU 2 -0.191 2.107 -3.330 5 HA LEU 2 HA LEU 2 1.470 3.301 -1.474 6 HB2 LEU 2 HB2 LEU 2 -0.669 4.184 -3.276 7 HB3 LEU 2 HB3 LEU 2 -0.401 5.241 -1.890 8 HG LEU 2 HG LEU 2 2.102 5.112 -2.658 9 HD11 LEU 2 HD11 LEU 2 0.642 3.863 -4.864 10 HD12 LEU 2 HD12 LEU 2 2.355 3.801 -4.454 11 HD13 LEU 2 HD13 LEU 2 1.713 5.177 -5.352 12 HD21 LEU 2 HD21 LEU 2 0.430 6.747 -4.487 13 HD22 LEU 2 HD22 LEU 2 1.831 7.204 -3.518 14 HD23 LEU 2 HD23 LEU 2 0.255 7.011 -2.751 15 HA PRO 3 HA PRO 3 -0.602 3.420 2.391 16 HB2 PRO 3 HB2 PRO 3 -0.022 5.914 3.295 17 HB3 PRO 3 HB3 PRO 3 1.180 4.620 3.207 18 HG2 PRO 3 HG2 PRO 3 0.691 6.883 1.310 19 HG3 PRO 3 HG3 PRO 3 2.230 6.238 1.907 20 HD2 PRO 3 HD2 PRO 3 1.241 5.618 -0.535 21 HD3 PRO 3 HD3 PRO 3 2.216 4.481 0.416 22 H GLY 4 H GLY 4 -2.793 3.295 1.940 23 HA2 GLY 4 HA2 GLY 4 -4.496 5.271 2.733 24 HA3 GLY 4 HA3 GLY 4 -4.280 5.581 1.016 25 H HIS 5 H HIS 5 -4.569 2.554 2.869 26 HA HIS 5 HA HIS 5 -6.579 1.647 0.951 27 HB2 HIS 5 HB2 HIS 5 -4.501 0.375 2.461 28 HB3 HIS 5 HB3 HIS 5 -6.045 -0.362 2.881 29 HD1 HIS 5 HD1 HIS 5 -4.074 0.500 -0.256 30 HD2 HIS 5 HD2 HIS 5 -6.840 -2.270 1.133 31 HE1 HIS 5 HE1 HIS 5 -4.350 -1.168 -2.118 32 HN MK8 6 HNA MK8 6 -6.352 2.842 4.252 33 HB MK8 6 HB MK8 6 -7.029 3.329 6.603 34 HBA MK8 6 HBA MK8 6 -7.655 4.626 5.624 35 HD MK8 6 HD MK8 6 -10.081 5.528 8.206 36 HDA MK8 6 HDA MK8 6 -8.575 6.041 7.485 37 HE MK8 6 HE MK8 6 -9.593 6.471 5.408 38 HG MK8 6 HG MK8 6 -9.925 3.360 7.015 39 HGA MK8 6 HGA MK8 6 -8.629 3.609 8.160 40 HB1 MK8 6 HB1 MK8 6 -9.622 1.389 6.342 41 HB1A MK8 6 HB1A MK8 6 -8.930 0.496 5.025 42 HB1B MK8 6 HB1B MK8 6 -7.910 0.968 6.372 43 H LYS 7 H LYS 7 -8.210 4.499 3.353 44 HA LYS 7 HA LYS 7 -10.949 5.196 3.026 45 HB2 LYS 7 HB2 LYS 7 -8.362 6.131 2.046 46 HB3 LYS 7 HB3 LYS 7 -9.626 6.238 0.829 47 HG2 LYS 7 HG2 LYS 7 -10.712 7.890 1.906 48 HG3 LYS 7 HG3 LYS 7 -10.349 7.233 3.504 49 HD2 LYS 7 HD2 LYS 7 -8.610 8.606 3.748 50 HD3 LYS 7 HD3 LYS 7 -7.945 8.135 2.181 51 HE2 LYS 7 HE2 LYS 7 -8.331 10.420 1.949 52 HE3 LYS 7 HE3 LYS 7 -9.740 9.684 1.188 53 HZ1 LYS 7 HZ1 LYS 7 -10.762 9.940 3.535 54 HZ2 LYS 7 HZ2 LYS 7 -10.680 11.287 2.517 55 HZ3 LYS 7 HZ3 LYS 7 -9.551 11.098 3.760 56 H ARG 8 H ARG 8 -8.792 2.992 1.428 57 HA ARG 8 HA ARG 8 -10.309 2.693 -0.966 58 HB2 ARG 8 HB2 ARG 8 -7.842 2.076 -0.537 59 HB3 ARG 8 HB3 ARG 8 -8.477 0.595 0.171 60 HG2 ARG 8 HG2 ARG 8 -9.791 0.739 -2.238 61 HG3 ARG 8 HG3 ARG 8 -8.183 1.357 -2.618 62 HD2 ARG 8 HD2 ARG 8 -7.168 -0.632 -2.193 63 HD3 ARG 8 HD3 ARG 8 -8.328 -1.080 -0.943 64 HE ARG 8 HE ARG 8 -8.444 -1.758 -3.711 65 HH11 ARG 8 HH11 ARG 8 -11.750 -1.984 -1.465 66 HH12 ARG 8 HH12 ARG 8 -10.392 -1.064 -0.910 67 HH21 ARG 8 HH21 ARG 8 -11.656 -3.070 -3.481 68 HH22 ARG 8 HH22 ARG 8 -10.226 -2.972 -4.454 69 H ILE 9 H ILE 9 -10.286 1.094 2.163 70 HA ILE 9 HA ILE 9 -12.248 -0.871 1.295 71 HB ILE 9 HB ILE 9 -11.023 -0.427 4.021 72 HG12 ILE 9 HG12 ILE 9 -9.400 -1.131 2.292 73 HG13 ILE 9 HG13 ILE 9 -9.649 -2.374 3.514 74 HG21 ILE 9 HG21 ILE 9 -11.891 -2.726 4.466 75 HG22 ILE 9 HG22 ILE 9 -13.142 -1.498 4.276 76 HG23 ILE 9 HG23 ILE 9 -12.797 -2.616 2.956 77 HD11 ILE 9 HD11 ILE 9 -10.960 -2.340 0.806 78 HD12 ILE 9 HD12 ILE 9 -9.524 -3.272 1.231 79 HD13 ILE 9 HD13 ILE 9 -11.064 -3.618 2.017 80 HN MK8 10 HNA MK8 10 -12.098 1.945 3.564 81 HB MK8 10 HB MK8 10 -12.898 4.226 3.908 82 HBA MK8 10 HBA MK8 10 -14.452 4.461 4.673 83 HD MK8 10 HD MK8 10 -13.383 5.569 6.772 84 HDA MK8 10 HDA MK8 10 -12.124 4.712 7.625 85 HE MK8 10 HE MK8 10 -11.887 6.118 4.888 86 HG MK8 10 HG MK8 10 -13.738 3.180 6.679 87 HGA MK8 10 HGA MK8 10 -12.171 2.876 5.980 88 HB1 MK8 10 HB1 MK8 10 -15.732 2.312 5.424 89 HB1A MK8 10 HB1A MK8 10 -15.593 0.866 4.434 90 HB1B MK8 10 HB1B MK8 10 -14.396 1.178 5.686 91 H TYR 11 H TYR 11 -13.392 3.140 1.624 92 HA TYR 11 HA TYR 11 -15.578 4.269 0.386 93 HB2 TYR 11 HB2 TYR 11 -13.409 4.482 -0.608 94 HB3 TYR 11 HB3 TYR 11 -13.260 2.739 -0.804 95 HD1 TYR 11 HD1 TYR 11 -15.627 5.463 -1.801 96 HD2 TYR 11 HD2 TYR 11 -13.560 1.922 -2.933 97 HE1 TYR 11 HE1 TYR 11 -16.569 5.645 -4.065 98 HE2 TYR 11 HE2 TYR 11 -14.494 2.094 -5.202 99 HH TYR 11 HH TYR 11 -16.279 4.902 -6.246 100 H SER 12 H SER 12 -14.721 0.876 0.675 101 HA SER 12 HA SER 12 -16.475 -0.207 -1.209 102 HB2 SER 12 HB2 SER 12 -14.621 -1.335 0.255 103 HB3 SER 12 HB3 SER 12 -15.943 -1.612 1.390 104 HG SER 12 HG SER 12 -16.147 -3.339 0.162 105 H LEU 13 H LEU 13 -16.982 0.545 2.220 106 HA LEU 13 HA LEU 13 -19.770 -0.246 2.065 107 HB2 LEU 13 HB2 LEU 13 -18.577 -0.783 4.080 108 HB3 LEU 13 HB3 LEU 13 -18.100 0.900 4.295 109 HG LEU 13 HG LEU 13 -20.365 1.526 4.822 110 HD11 LEU 13 HD11 LEU 13 -20.962 -1.112 3.685 111 HD12 LEU 13 HD12 LEU 13 -21.941 0.354 3.738 112 HD13 LEU 13 HD13 LEU 13 -21.867 -0.707 5.144 113 HD21 LEU 13 HD21 LEU 13 -20.734 -0.128 6.795 114 HD22 LEU 13 HD22 LEU 13 -19.301 0.901 6.773 115 HD23 LEU 13 HD23 LEU 13 -19.179 -0.792 6.290 116 H LEU 14 H LEU 14 -18.279 2.696 3.408 117 HA LEU 14 HA LEU 14 -18.925 4.876 3.369 118 HB2 LEU 14 HB2 LEU 14 -18.293 4.737 1.053 119 HB3 LEU 14 HB3 LEU 14 -19.855 4.038 0.629 120 HG LEU 14 HG LEU 14 -20.526 6.460 1.775 121 HD11 LEU 14 HD11 LEU 14 -18.114 7.069 1.713 122 HD12 LEU 14 HD12 LEU 14 -19.149 8.135 0.763 123 HD13 LEU 14 HD13 LEU 14 -18.167 6.910 -0.043 124 HD21 LEU 14 HD21 LEU 14 -20.081 6.311 -1.159 125 HD22 LEU 14 HD22 LEU 14 -21.485 6.876 -0.253 126 HD23 LEU 14 HD23 LEU 14 -21.183 5.148 -0.422 127 HN1 NH2 15 HN1 NH2 15 -20.466 4.366 5.083 128 HN2 NH2 15 HN2 NH2 15 -22.164 4.504 4.770 Start of MODEL 2 1 H1 ACE 1 H1 ACE 1 -4.349 13.246 5.619 2 H2 ACE 1 H2 ACE 1 -2.745 12.731 6.192 3 H3 ACE 1 H3 ACE 1 -2.946 14.324 5.423 4 H LEU 2 H LEU 2 -1.917 11.252 4.978 5 HA LEU 2 HA LEU 2 -1.890 11.589 2.082 6 HB2 LEU 2 HB2 LEU 2 -0.243 10.199 4.074 7 HB3 LEU 2 HB3 LEU 2 -0.478 9.311 2.570 8 HG LEU 2 HG LEU 2 0.252 11.658 1.538 9 HD11 LEU 2 HD11 LEU 2 1.925 11.585 4.022 10 HD12 LEU 2 HD12 LEU 2 0.444 12.536 3.944 11 HD13 LEU 2 HD13 LEU 2 1.766 12.870 2.825 12 HD21 LEU 2 HD21 LEU 2 2.599 10.756 1.549 13 HD22 LEU 2 HD22 LEU 2 1.362 9.634 0.984 14 HD23 LEU 2 HD23 LEU 2 2.024 9.473 2.612 15 HA PRO 3 HA PRO 3 -4.826 8.470 1.130 16 HB2 PRO 3 HB2 PRO 3 -3.695 7.229 -1.004 17 HB3 PRO 3 HB3 PRO 3 -4.379 8.857 -1.091 18 HG2 PRO 3 HG2 PRO 3 -1.521 8.016 -0.797 19 HG3 PRO 3 HG3 PRO 3 -2.213 9.288 -1.820 20 HD2 PRO 3 HD2 PRO 3 -1.001 9.819 0.541 21 HD3 PRO 3 HD3 PRO 3 -2.351 10.791 -0.079 22 H GLY 4 H GLY 4 -5.071 6.061 0.694 23 HA2 GLY 4 HA2 GLY 4 -3.064 4.208 1.334 24 HA3 GLY 4 HA3 GLY 4 -3.932 4.603 2.811 25 H HIS 5 H HIS 5 -4.674 2.447 2.960 26 HA HIS 5 HA HIS 5 -6.636 1.654 0.918 27 HB2 HIS 5 HB2 HIS 5 -4.586 0.207 2.190 28 HB3 HIS 5 HB3 HIS 5 -6.093 -0.405 2.863 29 HD1 HIS 5 HD1 HIS 5 -4.338 0.026 -0.454 30 HD2 HIS 5 HD2 HIS 5 -7.519 -2.066 1.208 31 HE1 HIS 5 HE1 HIS 5 -5.072 -1.599 -2.227 32 HN MK8 6 HNA MK8 6 -6.319 2.724 4.239 33 HB MK8 6 HB MK8 6 -6.974 3.209 6.648 34 HBA MK8 6 HBA MK8 6 -7.493 4.539 5.640 35 HD MK8 6 HD MK8 6 -8.443 5.941 7.821 36 HDA MK8 6 HDA MK8 6 -9.352 5.913 6.322 37 HE MK8 6 HE MK8 6 -10.418 5.758 9.159 38 HG MK8 6 HG MK8 6 -9.889 3.455 6.887 39 HGA MK8 6 HGA MK8 6 -8.668 3.536 8.131 40 HB1 MK8 6 HB1 MK8 6 -9.102 0.551 5.003 41 HB1A MK8 6 HB1A MK8 6 -7.864 0.814 6.224 42 HB1B MK8 6 HB1B MK8 6 -9.510 1.397 6.461 43 H LYS 7 H LYS 7 -8.127 4.455 3.389 44 HA LYS 7 HA LYS 7 -10.841 5.270 3.115 45 HB2 LYS 7 HB2 LYS 7 -8.869 6.770 2.796 46 HB3 LYS 7 HB3 LYS 7 -8.506 5.910 1.306 47 HG2 LYS 7 HG2 LYS 7 -9.858 7.268 0.206 48 HG3 LYS 7 HG3 LYS 7 -11.216 6.700 1.180 49 HD2 LYS 7 HD2 LYS 7 -10.836 8.404 2.819 50 HD3 LYS 7 HD3 LYS 7 -9.326 8.887 2.039 51 HE2 LYS 7 HE2 LYS 7 -10.392 10.009 0.366 52 HE3 LYS 7 HE3 LYS 7 -11.799 8.950 0.402 53 HZ1 LYS 7 HZ1 LYS 7 -11.168 10.984 2.470 54 HZ2 LYS 7 HZ2 LYS 7 -12.562 10.030 2.391 55 HZ3 LYS 7 HZ3 LYS 7 -12.274 11.205 1.209 56 H ARG 8 H ARG 8 -8.772 3.043 1.414 57 HA ARG 8 HA ARG 8 -10.340 2.833 -0.947 58 HB2 ARG 8 HB2 ARG 8 -7.963 2.147 -0.816 59 HB3 ARG 8 HB3 ARG 8 -8.423 0.823 0.245 60 HG2 ARG 8 HG2 ARG 8 -8.885 -0.468 -1.490 61 HG3 ARG 8 HG3 ARG 8 -10.006 0.733 -2.137 62 HD2 ARG 8 HD2 ARG 8 -8.376 1.735 -3.449 63 HD3 ARG 8 HD3 ARG 8 -7.056 1.092 -2.472 64 HE ARG 8 HE ARG 8 -7.075 -0.798 -3.759 65 HH11 ARG 8 HH11 ARG 8 -10.569 -0.060 -5.571 66 HH12 ARG 8 HH12 ARG 8 -10.040 0.954 -4.268 67 HH21 ARG 8 HH21 ARG 8 -9.271 -1.819 -6.254 68 HH22 ARG 8 HH22 ARG 8 -7.759 -2.140 -5.474 69 H ILE 9 H ILE 9 -10.336 1.169 2.149 70 HA ILE 9 HA ILE 9 -12.381 -0.704 1.274 71 HB ILE 9 HB ILE 9 -11.124 -0.336 3.996 72 HG12 ILE 9 HG12 ILE 9 -10.634 -2.581 2.046 73 HG13 ILE 9 HG13 ILE 9 -9.661 -1.115 2.036 74 HG21 ILE 9 HG21 ILE 9 -12.996 -2.433 2.918 75 HG22 ILE 9 HG22 ILE 9 -12.069 -2.619 4.406 76 HG23 ILE 9 HG23 ILE 9 -13.269 -1.335 4.271 77 HD11 ILE 9 HD11 ILE 9 -9.071 -1.556 4.400 78 HD12 ILE 9 HD12 ILE 9 -9.939 -3.088 4.287 79 HD13 ILE 9 HD13 ILE 9 -8.519 -2.802 3.282 80 HN MK8 10 HNA MK8 10 -12.083 2.030 3.611 81 HB MK8 10 HB MK8 10 -12.769 4.358 3.756 82 HBA MK8 10 HBA MK8 10 -14.324 4.761 4.432 83 HD MK8 10 HD MK8 10 -11.334 5.425 5.485 84 HDA MK8 10 HDA MK8 10 -12.856 6.199 5.875 85 HE MK8 10 HE MK8 10 -12.624 5.679 8.293 86 HG MK8 10 HG MK8 10 -13.760 3.952 6.625 87 HGA MK8 10 HGA MK8 10 -12.272 3.200 6.072 88 HB1 MK8 10 HB1 MK8 10 -14.243 1.622 5.883 89 HB1A MK8 10 HB1A MK8 10 -15.662 2.610 5.492 90 HB1B MK8 10 HB1B MK8 10 -15.405 1.057 4.696 91 H TYR 11 H TYR 11 -13.387 3.348 1.689 92 HA TYR 11 HA TYR 11 -15.561 4.543 0.490 93 HB2 TYR 11 HB2 TYR 11 -13.370 4.715 -0.496 94 HB3 TYR 11 HB3 TYR 11 -13.304 2.979 -0.771 95 HD1 TYR 11 HD1 TYR 11 -13.628 2.297 -2.944 96 HD2 TYR 11 HD2 TYR 11 -15.590 5.825 -1.602 97 HE1 TYR 11 HE1 TYR 11 -14.580 2.613 -5.189 98 HE2 TYR 11 HE2 TYR 11 -16.549 6.152 -3.843 99 HH TYR 11 HH TYR 11 -15.504 4.997 -6.475 100 H SER 12 H SER 12 -14.779 1.134 0.737 101 HA SER 12 HA SER 12 -16.635 0.167 -1.153 102 HB2 SER 12 HB2 SER 12 -14.677 -1.053 0.067 103 HB3 SER 12 HB3 SER 12 -15.889 -1.397 1.300 104 HG SER 12 HG SER 12 -15.600 -2.439 -1.230 105 H LEU 13 H LEU 13 -16.871 0.046 2.406 106 HA LEU 13 HA LEU 13 -19.537 -0.697 2.555 107 HB2 LEU 13 HB2 LEU 13 -17.521 0.322 4.349 108 HB3 LEU 13 HB3 LEU 13 -19.106 0.987 4.742 109 HG LEU 13 HG LEU 13 -18.795 -1.963 4.377 110 HD11 LEU 13 HD11 LEU 13 -18.318 -0.638 7.024 111 HD12 LEU 13 HD12 LEU 13 -16.992 -1.040 5.934 112 HD13 LEU 13 HD13 LEU 13 -18.038 -2.316 6.557 113 HD21 LEU 13 HD21 LEU 13 -20.438 -1.346 6.530 114 HD22 LEU 13 HD22 LEU 13 -20.950 -1.807 4.907 115 HD23 LEU 13 HD23 LEU 13 -20.791 -0.103 5.330 116 H LEU 14 H LEU 14 -18.187 2.595 2.774 117 HA LEU 14 HA LEU 14 -20.737 3.858 2.790 118 HB2 LEU 14 HB2 LEU 14 -17.941 4.657 2.851 119 HB3 LEU 14 HB3 LEU 14 -18.940 5.756 1.902 120 HG LEU 14 HG LEU 14 -18.713 6.542 4.189 121 HD11 LEU 14 HD11 LEU 14 -21.172 6.041 2.840 122 HD12 LEU 14 HD12 LEU 14 -20.743 7.380 3.906 123 HD13 LEU 14 HD13 LEU 14 -21.435 5.903 4.578 124 HD21 LEU 14 HD21 LEU 14 -20.074 3.978 5.007 125 HD22 LEU 14 HD22 LEU 14 -19.576 5.296 6.068 126 HD23 LEU 14 HD23 LEU 14 -18.360 4.330 5.233 127 HN1 NH2 15 HN1 NH2 15 -22.007 3.334 1.060 128 HN2 NH2 15 HN2 NH2 15 -21.608 3.709 -0.585 Start of MODEL 3 1 H1 ACE 1 H1 ACE 1 -0.505 1.744 -5.476 2 H2 ACE 1 H2 ACE 1 -1.797 2.957 -5.314 3 H3 ACE 1 H3 ACE 1 -0.273 3.383 -6.128 4 H LEU 2 H LEU 2 -0.959 5.046 -4.278 5 HA LEU 2 HA LEU 2 1.153 5.021 -2.444 6 HB2 LEU 2 HB2 LEU 2 -1.199 6.683 -2.976 7 HB3 LEU 2 HB3 LEU 2 -0.658 6.716 -1.301 8 HG LEU 2 HG LEU 2 1.606 7.376 -2.119 9 HD11 LEU 2 HD11 LEU 2 0.152 7.568 -4.752 10 HD12 LEU 2 HD12 LEU 2 1.531 6.538 -4.367 11 HD13 LEU 2 HD13 LEU 2 1.729 8.289 -4.424 12 HD21 LEU 2 HD21 LEU 2 -0.035 9.504 -3.238 13 HD22 LEU 2 HD22 LEU 2 1.014 9.507 -1.819 14 HD23 LEU 2 HD23 LEU 2 -0.641 8.907 -1.693 15 HA PRO 3 HA PRO 3 -0.215 2.703 1.021 16 HB2 PRO 3 HB2 PRO 3 0.658 4.200 3.113 17 HB3 PRO 3 HB3 PRO 3 1.749 3.282 2.067 18 HG2 PRO 3 HG2 PRO 3 1.074 6.198 2.005 19 HG3 PRO 3 HG3 PRO 3 2.653 5.411 1.825 20 HD2 PRO 3 HD2 PRO 3 1.224 6.309 -0.291 21 HD3 PRO 3 HD3 PRO 3 2.281 4.886 -0.387 22 H GLY 4 H GLY 4 -2.383 2.592 1.274 23 HA2 GLY 4 HA2 GLY 4 -3.718 3.955 3.279 24 HA3 GLY 4 HA3 GLY 4 -4.036 4.851 1.801 25 H HIS 5 H HIS 5 -4.874 2.156 3.700 26 HA HIS 5 HA HIS 5 -6.643 1.163 1.562 27 HB2 HIS 5 HB2 HIS 5 -4.776 -0.243 3.165 28 HB3 HIS 5 HB3 HIS 5 -6.381 -0.738 3.693 29 HD1 HIS 5 HD1 HIS 5 -4.231 -0.640 0.589 30 HD2 HIS 5 HD2 HIS 5 -7.680 -2.470 2.008 31 HE1 HIS 5 HE1 HIS 5 -4.831 -2.371 -1.134 32 HN MK8 6 HNA MK8 6 -6.482 2.535 4.798 33 HB MK8 6 HB MK8 6 -7.277 3.266 7.085 34 HBA MK8 6 HBA MK8 6 -7.674 4.528 5.942 35 HD MK8 6 HD MK8 6 -8.662 6.106 8.000 36 HDA MK8 6 HDA MK8 6 -9.465 6.053 6.441 37 HE MK8 6 HE MK8 6 -10.733 6.137 9.191 38 HG MK8 6 HG MK8 6 -10.195 3.667 7.085 39 HGA MK8 6 HGA MK8 6 -9.063 3.740 8.412 40 HB1 MK8 6 HB1 MK8 6 -9.345 0.517 5.551 41 HB1A MK8 6 HB1A MK8 6 -8.292 0.952 6.888 42 HB1B MK8 6 HB1B MK8 6 -9.947 1.556 6.811 43 H LYS 7 H LYS 7 -8.119 4.271 3.646 44 HA LYS 7 HA LYS 7 -10.759 5.194 3.111 45 HB2 LYS 7 HB2 LYS 7 -8.250 6.161 2.625 46 HB3 LYS 7 HB3 LYS 7 -8.735 5.631 1.021 47 HG2 LYS 7 HG2 LYS 7 -10.865 6.964 1.388 48 HG3 LYS 7 HG3 LYS 7 -10.044 7.677 2.779 49 HD2 LYS 7 HD2 LYS 7 -8.230 8.433 1.302 50 HD3 LYS 7 HD3 LYS 7 -9.081 7.743 -0.082 51 HE2 LYS 7 HE2 LYS 7 -10.355 9.555 -0.273 52 HE3 LYS 7 HE3 LYS 7 -10.834 9.457 1.420 53 HZ1 LYS 7 HZ1 LYS 7 -8.238 10.395 1.409 54 HZ2 LYS 7 HZ2 LYS 7 -9.640 11.273 1.761 55 HZ3 LYS 7 HZ3 LYS 7 -9.029 11.252 0.184 56 H ARG 8 H ARG 8 -8.721 2.705 1.777 57 HA ARG 8 HA ARG 8 -10.149 2.341 -0.654 58 HB2 ARG 8 HB2 ARG 8 -7.787 1.541 -0.091 59 HB3 ARG 8 HB3 ARG 8 -8.557 0.217 0.773 60 HG2 ARG 8 HG2 ARG 8 -9.120 -0.861 -1.116 61 HG3 ARG 8 HG3 ARG 8 -9.496 0.630 -1.981 62 HD2 ARG 8 HD2 ARG 8 -7.357 0.899 -2.725 63 HD3 ARG 8 HD3 ARG 8 -6.652 0.102 -1.319 64 HE ARG 8 HE ARG 8 -6.679 -1.850 -2.492 65 HH11 ARG 8 HH11 ARG 8 -9.360 -0.725 -5.244 66 HH12 ARG 8 HH12 ARG 8 -8.983 0.331 -3.924 67 HH21 ARG 8 HH21 ARG 8 -8.326 -2.763 -5.414 68 HH22 ARG 8 HH22 ARG 8 -7.167 -3.251 -4.226 69 H ILE 9 H ILE 9 -10.435 0.996 2.582 70 HA ILE 9 HA ILE 9 -12.527 -0.845 1.756 71 HB ILE 9 HB ILE 9 -11.441 -0.272 4.516 72 HG12 ILE 9 HG12 ILE 9 -10.893 -2.649 2.732 73 HG13 ILE 9 HG13 ILE 9 -9.825 -1.255 2.842 74 HG21 ILE 9 HG21 ILE 9 -13.441 -1.236 5.020 75 HG22 ILE 9 HG22 ILE 9 -13.546 -2.086 3.480 76 HG23 ILE 9 HG23 ILE 9 -12.491 -2.697 4.754 77 HD11 ILE 9 HD11 ILE 9 -9.730 -3.531 4.394 78 HD12 ILE 9 HD12 ILE 9 -8.906 -2.005 4.716 79 HD13 ILE 9 HD13 ILE 9 -10.475 -2.330 5.448 80 HN MK8 10 HNA MK8 10 -12.228 2.104 3.824 81 HB MK8 10 HB MK8 10 -12.787 4.462 3.742 82 HBA MK8 10 HBA MK8 10 -14.357 4.998 4.282 83 HD MK8 10 HD MK8 10 -11.412 5.587 5.492 84 HDA MK8 10 HDA MK8 10 -12.914 6.461 5.718 85 HE MK8 10 HE MK8 10 -12.875 6.110 8.177 86 HG MK8 10 HG MK8 10 -13.980 4.319 6.560 87 HGA MK8 10 HGA MK8 10 -12.502 3.458 6.160 88 HB1 MK8 10 HB1 MK8 10 -14.574 1.995 5.962 89 HB1A MK8 10 HB1A MK8 10 -15.899 3.020 5.382 90 HB1B MK8 10 HB1B MK8 10 -15.674 1.393 4.735 91 H TYR 11 H TYR 11 -13.318 3.274 1.708 92 HA TYR 11 HA TYR 11 -15.340 4.454 0.255 93 HB2 TYR 11 HB2 TYR 11 -13.086 4.413 -0.590 94 HB3 TYR 11 HB3 TYR 11 -13.104 2.657 -0.694 95 HD1 TYR 11 HD1 TYR 11 -15.213 5.494 -1.931 96 HD2 TYR 11 HD2 TYR 11 -13.286 1.805 -2.821 97 HE1 TYR 11 HE1 TYR 11 -16.009 5.644 -4.253 98 HE2 TYR 11 HE2 TYR 11 -14.078 1.946 -5.146 99 HH TYR 11 HH TYR 11 -15.483 4.795 -6.439 100 H SER 12 H SER 12 -14.776 1.051 0.884 101 HA SER 12 HA SER 12 -16.558 -0.006 -1.026 102 HB2 SER 12 HB2 SER 12 -14.774 -1.229 0.378 103 HB3 SER 12 HB3 SER 12 -16.006 -1.305 1.636 104 HG SER 12 HG SER 12 -16.335 -3.127 0.516 105 H LEU 13 H LEU 13 -17.033 0.305 2.499 106 HA LEU 13 HA LEU 13 -19.742 -0.297 2.539 107 HB2 LEU 13 HB2 LEU 13 -17.846 1.064 4.332 108 HB3 LEU 13 HB3 LEU 13 -19.546 1.450 4.595 109 HG LEU 13 HG LEU 13 -18.882 -1.421 4.399 110 HD11 LEU 13 HD11 LEU 13 -18.405 -0.992 7.042 111 HD12 LEU 13 HD12 LEU 13 -17.565 0.370 6.303 112 HD13 LEU 13 HD13 LEU 13 -17.162 -1.277 5.825 113 HD21 LEU 13 HD21 LEU 13 -20.424 -0.117 6.588 114 HD22 LEU 13 HD22 LEU 13 -20.685 -1.669 5.792 115 HD23 LEU 13 HD23 LEU 13 -21.119 -0.170 4.968 116 H LEU 14 H LEU 14 -18.115 2.738 1.868 117 HA LEU 14 HA LEU 14 -20.504 4.320 1.915 118 HB2 LEU 14 HB2 LEU 14 -18.413 5.385 2.377 119 HB3 LEU 14 HB3 LEU 14 -17.736 4.835 0.846 120 HG LEU 14 HG LEU 14 -19.313 6.317 -0.347 121 HD11 LEU 14 HD11 LEU 14 -20.098 8.146 1.556 122 HD12 LEU 14 HD12 LEU 14 -20.403 6.593 2.334 123 HD13 LEU 14 HD13 LEU 14 -21.132 6.954 0.768 124 HD21 LEU 14 HD21 LEU 14 -18.048 8.247 -0.053 125 HD22 LEU 14 HD22 LEU 14 -16.963 6.968 0.489 126 HD23 LEU 14 HD23 LEU 14 -17.823 7.957 1.671 127 HN1 NH2 15 HN1 NH2 15 -21.967 4.627 0.354 128 HN2 NH2 15 HN2 NH2 15 -21.791 4.154 -1.302 Start of MODEL 4 1 H1 ACE 1 H1 ACE 1 -4.596 13.682 -0.749 2 H2 ACE 1 H2 ACE 1 -4.787 14.904 0.531 3 H3 ACE 1 H3 ACE 1 -3.164 14.313 0.100 4 H LEU 2 H LEU 2 -2.354 12.966 1.467 5 HA LEU 2 HA LEU 2 -2.110 11.238 2.930 6 HB2 LEU 2 HB2 LEU 2 -3.174 12.840 4.408 7 HB3 LEU 2 HB3 LEU 2 -4.766 12.305 3.874 8 HG LEU 2 HG LEU 2 -3.762 9.978 4.813 9 HD11 LEU 2 HD11 LEU 2 -2.796 11.925 6.860 10 HD12 LEU 2 HD12 LEU 2 -1.730 11.432 5.544 11 HD13 LEU 2 HD13 LEU 2 -2.388 10.222 6.645 12 HD21 LEU 2 HD21 LEU 2 -5.253 10.227 6.596 13 HD22 LEU 2 HD22 LEU 2 -5.914 11.260 5.328 14 HD23 LEU 2 HD23 LEU 2 -5.016 11.974 6.671 15 HA PRO 3 HA PRO 3 -4.912 8.502 0.409 16 HB2 PRO 3 HB2 PRO 3 -2.910 6.980 -0.612 17 HB3 PRO 3 HB3 PRO 3 -3.456 8.481 -1.367 18 HG2 PRO 3 HG2 PRO 3 -1.091 8.005 0.407 19 HG3 PRO 3 HG3 PRO 3 -1.202 8.972 -1.075 20 HD2 PRO 3 HD2 PRO 3 -1.260 10.080 1.395 21 HD3 PRO 3 HD3 PRO 3 -2.143 10.771 0.017 22 H GLY 4 H GLY 4 -4.509 5.916 0.290 23 HA2 GLY 4 HA2 GLY 4 -3.274 4.311 1.979 24 HA3 GLY 4 HA3 GLY 4 -4.367 5.113 3.098 25 H HIS 5 H HIS 5 -4.461 2.390 2.787 26 HA HIS 5 HA HIS 5 -6.562 1.714 0.914 27 HB2 HIS 5 HB2 HIS 5 -4.560 0.288 2.367 28 HB3 HIS 5 HB3 HIS 5 -6.131 -0.386 2.787 29 HD1 HIS 5 HD1 HIS 5 -3.649 -0.207 0.056 30 HD2 HIS 5 HD2 HIS 5 -7.555 -1.521 0.587 31 HE1 HIS 5 HE1 HIS 5 -4.158 -1.631 -1.953 32 HN MK8 6 HNA MK8 6 -6.358 2.791 4.241 33 HB MK8 6 HB MK8 6 -7.087 3.331 6.590 34 HBA MK8 6 HBA MK8 6 -7.655 4.616 5.551 35 HD MK8 6 HD MK8 6 -8.603 5.944 7.809 36 HDA MK8 6 HDA MK8 6 -9.474 5.976 6.287 37 HE MK8 6 HE MK8 6 -10.620 5.780 9.076 38 HG MK8 6 HG MK8 6 -10.035 3.507 6.732 39 HGA MK8 6 HGA MK8 6 -8.859 3.522 8.020 40 HB1 MK8 6 HB1 MK8 6 -7.951 0.941 6.293 41 HB1A MK8 6 HB1A MK8 6 -9.647 1.421 6.315 42 HB1B MK8 6 HB1B MK8 6 -9.018 0.518 4.963 43 H LYS 7 H LYS 7 -8.176 4.413 3.225 44 HA LYS 7 HA LYS 7 -10.892 5.206 2.886 45 HB2 LYS 7 HB2 LYS 7 -9.171 6.827 2.493 46 HB3 LYS 7 HB3 LYS 7 -8.387 5.793 1.307 47 HG2 LYS 7 HG2 LYS 7 -9.906 6.284 -0.334 48 HG3 LYS 7 HG3 LYS 7 -11.194 6.651 0.817 49 HD2 LYS 7 HD2 LYS 7 -8.825 8.418 0.887 50 HD3 LYS 7 HD3 LYS 7 -9.850 8.535 -0.547 51 HE2 LYS 7 HE2 LYS 7 -11.527 9.508 0.588 52 HE3 LYS 7 HE3 LYS 7 -11.317 8.461 1.990 53 HZ1 LYS 7 HZ1 LYS 7 -9.244 9.867 2.423 54 HZ2 LYS 7 HZ2 LYS 7 -10.749 10.555 2.766 55 HZ3 LYS 7 HZ3 LYS 7 -9.927 10.984 1.352 56 H ARG 8 H ARG 8 -8.769 2.947 1.275 57 HA ARG 8 HA ARG 8 -10.330 2.596 -1.068 58 HB2 ARG 8 HB2 ARG 8 -8.251 0.871 0.273 59 HB3 ARG 8 HB3 ARG 8 -9.029 0.422 -1.240 60 HG2 ARG 8 HG2 ARG 8 -7.564 3.020 -0.883 61 HG3 ARG 8 HG3 ARG 8 -6.771 1.536 -1.417 62 HD2 ARG 8 HD2 ARG 8 -7.980 1.464 -3.409 63 HD3 ARG 8 HD3 ARG 8 -9.226 2.553 -2.799 64 HE ARG 8 HE ARG 8 -6.702 3.850 -2.919 65 HH11 ARG 8 HH11 ARG 8 -9.095 3.961 -6.127 66 HH12 ARG 8 HH12 ARG 8 -9.358 2.771 -4.896 67 HH21 ARG 8 HH21 ARG 8 -7.381 5.468 -5.918 68 HH22 ARG 8 HH22 ARG 8 -6.347 5.422 -4.532 69 H ILE 9 H ILE 9 -10.321 1.073 2.101 70 HA ILE 9 HA ILE 9 -12.339 -0.860 1.304 71 HB ILE 9 HB ILE 9 -11.108 -0.355 4.017 72 HG12 ILE 9 HG12 ILE 9 -10.556 -2.636 2.118 73 HG13 ILE 9 HG13 ILE 9 -9.581 -1.171 2.154 74 HG21 ILE 9 HG21 ILE 9 -12.744 -1.635 4.804 75 HG22 ILE 9 HG22 ILE 9 -13.357 -1.944 3.181 76 HG23 ILE 9 HG23 ILE 9 -12.085 -2.966 3.853 77 HD11 ILE 9 HD11 ILE 9 -8.355 -2.087 3.744 78 HD12 ILE 9 HD12 ILE 9 -9.763 -2.075 4.805 79 HD13 ILE 9 HD13 ILE 9 -9.423 -3.488 3.807 80 HN MK8 10 HNA MK8 10 -12.105 2.017 3.475 81 HB MK8 10 HB MK8 10 -12.807 4.311 3.615 82 HBA MK8 10 HBA MK8 10 -14.378 4.718 4.250 83 HD MK8 10 HD MK8 10 -11.422 5.411 5.380 84 HDA MK8 10 HDA MK8 10 -12.962 6.176 5.717 85 HE MK8 10 HE MK8 10 -12.798 5.676 8.147 86 HG MK8 10 HG MK8 10 -13.864 3.925 6.463 87 HGA MK8 10 HGA MK8 10 -12.357 3.182 5.951 88 HB1 MK8 10 HB1 MK8 10 -15.503 1.042 4.525 89 HB1A MK8 10 HB1A MK8 10 -14.331 1.569 5.725 90 HB1B MK8 10 HB1B MK8 10 -15.715 2.598 5.324 91 H TYR 11 H TYR 11 -13.399 3.218 1.509 92 HA TYR 11 HA TYR 11 -15.590 4.317 0.249 93 HB2 TYR 11 HB2 TYR 11 -13.372 4.477 -0.709 94 HB3 TYR 11 HB3 TYR 11 -13.311 2.735 -0.956 95 HD1 TYR 11 HD1 TYR 11 -15.337 5.718 -1.924 96 HD2 TYR 11 HD2 TYR 11 -13.884 1.875 -3.031 97 HE1 TYR 11 HE1 TYR 11 -16.290 6.013 -4.173 98 HE2 TYR 11 HE2 TYR 11 -14.831 2.160 -5.283 99 HH TYR 11 HH TYR 11 -15.706 3.672 -6.734 100 H SER 12 H SER 12 -14.749 0.942 0.665 101 HA SER 12 HA SER 12 -16.554 -0.150 -1.206 102 HB2 SER 12 HB2 SER 12 -15.722 -2.128 -0.507 103 HB3 SER 12 HB3 SER 12 -14.618 -1.164 0.473 104 HG SER 12 HG SER 12 -15.524 -2.301 2.018 105 H LEU 13 H LEU 13 -16.866 0.527 2.262 106 HA LEU 13 HA LEU 13 -19.620 -0.351 2.303 107 HB2 LEU 13 HB2 LEU 13 -18.301 -0.762 4.256 108 HB3 LEU 13 HB3 LEU 13 -17.851 0.938 4.370 109 HG LEU 13 HG LEU 13 -20.105 1.533 5.009 110 HD11 LEU 13 HD11 LEU 13 -20.666 -1.247 4.171 111 HD12 LEU 13 HD12 LEU 13 -21.654 0.208 4.028 112 HD13 LEU 13 HD13 LEU 13 -21.551 -0.640 5.572 113 HD21 LEU 13 HD21 LEU 13 -18.514 0.792 6.746 114 HD22 LEU 13 HD22 LEU 13 -19.156 -0.845 6.607 115 HD23 LEU 13 HD23 LEU 13 -20.194 0.465 7.174 116 H LEU 14 H LEU 14 -18.228 2.702 3.490 117 HA LEU 14 HA LEU 14 -19.028 4.833 3.467 118 HB2 LEU 14 HB2 LEU 14 -18.368 4.738 1.163 119 HB3 LEU 14 HB3 LEU 14 -19.864 3.917 0.722 120 HG LEU 14 HG LEU 14 -20.462 6.446 1.945 121 HD11 LEU 14 HD11 LEU 14 -18.157 6.971 1.105 122 HD12 LEU 14 HD12 LEU 14 -19.447 7.962 0.425 123 HD13 LEU 14 HD13 LEU 14 -18.751 6.649 -0.524 124 HD21 LEU 14 HD21 LEU 14 -21.321 6.715 -0.544 125 HD22 LEU 14 HD22 LEU 14 -22.132 5.655 0.610 126 HD23 LEU 14 HD23 LEU 14 -21.016 4.978 -0.578 127 HN1 NH2 15 HN1 NH2 15 -20.551 4.501 5.149 128 HN2 NH2 15 HN2 NH2 15 -22.251 4.438 4.828 Start of MODEL 5 1 H1 ACE 1 H1 ACE 1 -1.896 -0.487 -3.882 2 H2 ACE 1 H2 ACE 1 -2.970 0.562 -4.837 3 H3 ACE 1 H3 ACE 1 -1.306 0.256 -5.388 4 H LEU 2 H LEU 2 -3.357 2.224 -3.587 5 HA LEU 2 HA LEU 2 -1.269 4.103 -3.051 6 HB2 LEU 2 HB2 LEU 2 -4.215 4.002 -2.583 7 HB3 LEU 2 HB3 LEU 2 -3.249 5.226 -1.761 8 HG LEU 2 HG LEU 2 -4.303 6.088 -3.799 9 HD11 LEU 2 HD11 LEU 2 -2.191 7.043 -3.040 10 HD12 LEU 2 HD12 LEU 2 -2.306 7.069 -4.800 11 HD13 LEU 2 HD13 LEU 2 -1.303 5.859 -4.000 12 HD21 LEU 2 HD21 LEU 2 -4.292 3.932 -5.035 13 HD22 LEU 2 HD22 LEU 2 -2.557 4.128 -5.284 14 HD23 LEU 2 HD23 LEU 2 -3.687 5.293 -5.979 15 HA PRO 3 HA PRO 3 -0.142 3.102 1.068 16 HB2 PRO 3 HB2 PRO 3 0.148 5.555 2.197 17 HB3 PRO 3 HB3 PRO 3 1.285 4.902 1.010 18 HG2 PRO 3 HG2 PRO 3 -0.963 6.839 0.614 19 HG3 PRO 3 HG3 PRO 3 0.680 6.880 -0.054 20 HD2 PRO 3 HD2 PRO 3 -1.454 6.026 -1.487 21 HD3 PRO 3 HD3 PRO 3 0.177 5.363 -1.716 22 H GLY 4 H GLY 4 -2.968 5.044 0.519 23 HA2 GLY 4 HA2 GLY 4 -3.876 4.589 3.282 24 HA3 GLY 4 HA3 GLY 4 -4.543 5.781 2.178 25 H HIS 5 H HIS 5 -4.564 2.455 3.170 26 HA HIS 5 HA HIS 5 -6.570 1.759 1.166 27 HB2 HIS 5 HB2 HIS 5 -4.556 0.314 2.549 28 HB3 HIS 5 HB3 HIS 5 -6.109 -0.357 3.039 29 HD1 HIS 5 HD1 HIS 5 -3.925 0.122 0.022 30 HD2 HIS 5 HD2 HIS 5 -7.448 -1.808 1.086 31 HE1 HIS 5 HE1 HIS 5 -4.476 -1.386 -1.912 32 HN MK8 6 HNA MK8 6 -6.373 2.752 4.526 33 HB MK8 6 HB MK8 6 -7.120 3.180 6.909 34 HBA MK8 6 HBA MK8 6 -7.666 4.526 5.939 35 HD MK8 6 HD MK8 6 -8.681 5.775 8.200 36 HDA MK8 6 HDA MK8 6 -9.561 5.826 6.684 37 HE MK8 6 HE MK8 6 -10.677 5.469 9.484 38 HG MK8 6 HG MK8 6 -10.057 3.336 7.059 39 HGA MK8 6 HGA MK8 6 -8.880 3.342 8.348 40 HB1 MK8 6 HB1 MK8 6 -7.986 0.811 6.468 41 HB1A MK8 6 HB1A MK8 6 -9.676 1.310 6.536 42 HB1B MK8 6 HB1B MK8 6 -9.077 0.481 5.131 43 H LYS 7 H LYS 7 -8.179 4.489 3.643 44 HA LYS 7 HA LYS 7 -10.895 5.272 3.298 45 HB2 LYS 7 HB2 LYS 7 -8.395 6.384 2.754 46 HB3 LYS 7 HB3 LYS 7 -9.123 6.152 1.170 47 HG2 LYS 7 HG2 LYS 7 -9.628 8.359 1.984 48 HG3 LYS 7 HG3 LYS 7 -11.108 7.398 1.923 49 HD2 LYS 7 HD2 LYS 7 -9.903 7.055 4.483 50 HD3 LYS 7 HD3 LYS 7 -9.994 8.782 4.132 51 HE2 LYS 7 HE2 LYS 7 -12.437 8.096 3.347 52 HE3 LYS 7 HE3 LYS 7 -12.168 6.793 4.502 53 HZ1 LYS 7 HZ1 LYS 7 -13.089 9.237 5.136 54 HZ2 LYS 7 HZ2 LYS 7 -11.441 9.411 5.472 55 HZ3 LYS 7 HZ3 LYS 7 -12.334 8.186 6.225 56 H ARG 8 H ARG 8 -8.741 3.108 1.622 57 HA ARG 8 HA ARG 8 -10.229 2.924 -0.794 58 HB2 ARG 8 HB2 ARG 8 -7.873 2.270 -0.671 59 HB3 ARG 8 HB3 ARG 8 -8.280 0.975 0.447 60 HG2 ARG 8 HG2 ARG 8 -8.373 -0.329 -1.353 61 HG3 ARG 8 HG3 ARG 8 -9.917 0.457 -1.690 62 HD2 ARG 8 HD2 ARG 8 -9.054 1.180 -3.608 63 HD3 ARG 8 HD3 ARG 8 -7.962 2.199 -2.670 64 HE ARG 8 HE ARG 8 -6.714 -0.207 -2.705 65 HH11 ARG 8 HH11 ARG 8 -6.873 1.370 -6.380 66 HH12 ARG 8 HH12 ARG 8 -8.015 1.869 -5.177 67 HH21 ARG 8 HH21 ARG 8 -5.275 -0.189 -5.870 68 HH22 ARG 8 HH22 ARG 8 -5.204 -0.873 -4.280 69 H ILE 9 H ILE 9 -10.301 1.199 2.268 70 HA ILE 9 HA ILE 9 -12.290 -0.683 1.292 71 HB ILE 9 HB ILE 9 -11.152 -0.356 4.070 72 HG12 ILE 9 HG12 ILE 9 -10.486 -2.460 2.006 73 HG13 ILE 9 HG13 ILE 9 -9.525 -1.005 2.247 74 HG21 ILE 9 HG21 ILE 9 -12.022 -2.916 3.904 75 HG22 ILE 9 HG22 ILE 9 -12.956 -1.589 4.594 76 HG23 ILE 9 HG23 ILE 9 -13.229 -2.086 2.924 77 HD11 ILE 9 HD11 ILE 9 -9.460 -1.824 4.726 78 HD12 ILE 9 HD12 ILE 9 -9.833 -3.386 3.998 79 HD13 ILE 9 HD13 ILE 9 -8.378 -2.516 3.517 80 HN MK8 10 HNA MK8 10 -12.101 2.008 3.684 81 HB MK8 10 HB MK8 10 -12.832 4.310 3.942 82 HBA MK8 10 HBA MK8 10 -14.424 4.653 4.570 83 HD MK8 10 HD MK8 10 -11.512 5.303 5.789 84 HDA MK8 10 HDA MK8 10 -13.072 6.010 6.194 85 HE MK8 10 HE MK8 10 -12.866 5.360 8.576 86 HG MK8 10 HG MK8 10 -13.937 3.718 6.743 87 HGA MK8 10 HGA MK8 10 -12.410 3.030 6.209 88 HB1 MK8 10 HB1 MK8 10 -15.771 2.422 5.452 89 HB1A MK8 10 HB1A MK8 10 -15.411 0.907 4.620 90 HB1B MK8 10 HB1B MK8 10 -14.335 1.473 5.876 91 H TYR 11 H TYR 11 -13.365 3.346 1.752 92 HA TYR 11 HA TYR 11 -15.518 4.534 0.508 93 HB2 TYR 11 HB2 TYR 11 -13.298 4.755 -0.402 94 HB3 TYR 11 HB3 TYR 11 -13.199 3.026 -0.711 95 HD1 TYR 11 HD1 TYR 11 -14.382 2.026 -2.594 96 HD2 TYR 11 HD2 TYR 11 -14.558 6.215 -1.869 97 HE1 TYR 11 HE1 TYR 11 -15.269 2.374 -4.861 98 HE2 TYR 11 HE2 TYR 11 -15.448 6.574 -4.133 99 HH TYR 11 HH TYR 11 -15.279 5.206 -6.416 100 H SER 12 H SER 12 -14.696 1.133 0.715 101 HA SER 12 HA SER 12 -16.490 0.188 -1.251 102 HB2 SER 12 HB2 SER 12 -14.526 -0.986 0.144 103 HB3 SER 12 HB3 SER 12 -15.902 -1.532 1.104 104 HG SER 12 HG SER 12 -15.306 -2.039 -1.600 105 H LEU 13 H LEU 13 -16.782 0.196 2.305 106 HA LEU 13 HA LEU 13 -19.436 -0.689 2.402 107 HB2 LEU 13 HB2 LEU 13 -17.486 0.432 4.240 108 HB3 LEU 13 HB3 LEU 13 -19.129 0.950 4.615 109 HG LEU 13 HG LEU 13 -18.474 -1.027 5.899 110 HD11 LEU 13 HD11 LEU 13 -20.429 -2.308 4.180 111 HD12 LEU 13 HD12 LEU 13 -20.829 -0.625 4.519 112 HD13 LEU 13 HD13 LEU 13 -20.576 -1.757 5.848 113 HD21 LEU 13 HD21 LEU 13 -18.156 -3.175 4.767 114 HD22 LEU 13 HD22 LEU 13 -16.910 -2.012 4.318 115 HD23 LEU 13 HD23 LEU 13 -18.233 -2.361 3.205 116 H LEU 14 H LEU 14 -18.118 2.613 2.484 117 HA LEU 14 HA LEU 14 -20.592 3.938 2.680 118 HB2 LEU 14 HB2 LEU 14 -17.882 4.647 2.525 119 HB3 LEU 14 HB3 LEU 14 -18.676 5.474 1.186 120 HG LEU 14 HG LEU 14 -18.549 6.910 3.140 121 HD11 LEU 14 HD11 LEU 14 -20.691 6.586 1.567 122 HD12 LEU 14 HD12 LEU 14 -20.612 7.786 2.857 123 HD13 LEU 14 HD13 LEU 14 -21.426 6.246 3.134 124 HD21 LEU 14 HD21 LEU 14 -19.248 6.357 5.240 125 HD22 LEU 14 HD22 LEU 14 -18.741 4.766 4.676 126 HD23 LEU 14 HD23 LEU 14 -20.450 5.203 4.660 127 HN1 NH2 15 HN1 NH2 15 -21.870 4.997 1.123 128 HN2 NH2 15 HN2 NH2 15 -21.855 4.533 -0.545 Start of MODEL 6 1 H1 ACE 1 H1 ACE 1 -5.580 14.160 1.149 2 H2 ACE 1 H2 ACE 1 -4.221 15.288 0.934 3 H3 ACE 1 H3 ACE 1 -4.798 14.318 -0.442 4 H LEU 2 H LEU 2 -5.190 12.165 1.737 5 HA LEU 2 HA LEU 2 -2.528 11.019 1.388 6 HB2 LEU 2 HB2 LEU 2 -2.673 12.185 3.620 7 HB3 LEU 2 HB3 LEU 2 -3.901 11.003 4.066 8 HG LEU 2 HG LEU 2 -2.038 9.270 3.463 9 HD11 LEU 2 HD11 LEU 2 0.177 10.392 4.311 10 HD12 LEU 2 HD12 LEU 2 -0.567 11.850 3.656 11 HD13 LEU 2 HD13 LEU 2 -0.281 10.461 2.608 12 HD21 LEU 2 HD21 LEU 2 -1.901 10.938 5.974 13 HD22 LEU 2 HD22 LEU 2 -1.296 9.292 5.776 14 HD23 LEU 2 HD23 LEU 2 -3.028 9.613 5.684 15 HA PRO 3 HA PRO 3 -6.059 8.079 0.616 16 HB2 PRO 3 HB2 PRO 3 -5.176 7.274 -1.821 17 HB3 PRO 3 HB3 PRO 3 -6.215 8.686 -1.595 18 HG2 PRO 3 HG2 PRO 3 -3.248 8.556 -1.975 19 HG3 PRO 3 HG3 PRO 3 -4.421 9.673 -2.696 20 HD2 PRO 3 HD2 PRO 3 -2.869 10.355 -0.585 21 HD3 PRO 3 HD3 PRO 3 -4.508 10.998 -0.812 22 H GLY 4 H GLY 4 -5.968 5.925 1.045 23 HA2 GLY 4 HA2 GLY 4 -3.454 4.482 0.706 24 HA3 GLY 4 HA3 GLY 4 -4.044 4.650 2.354 25 H HIS 5 H HIS 5 -4.959 2.835 3.020 26 HA HIS 5 HA HIS 5 -6.610 1.318 1.106 27 HB2 HIS 5 HB2 HIS 5 -6.097 -0.651 2.666 28 HB3 HIS 5 HB3 HIS 5 -4.786 -0.080 1.636 29 HD1 HIS 5 HD1 HIS 5 -2.830 1.186 2.806 30 HD2 HIS 5 HD2 HIS 5 -5.682 -0.364 5.396 31 HE1 HIS 5 HE1 HIS 5 -1.783 1.279 5.091 32 HN MK8 6 HNA MK8 6 -6.346 2.553 4.467 33 HB MK8 6 HB MK8 6 -7.067 3.043 6.836 34 HBA MK8 6 HBA MK8 6 -7.548 4.395 5.841 35 HD MK8 6 HD MK8 6 -8.502 5.734 8.062 36 HDA MK8 6 HDA MK8 6 -9.353 5.789 6.531 37 HE MK8 6 HE MK8 6 -10.536 5.602 9.313 38 HG MK8 6 HG MK8 6 -9.992 3.335 6.980 39 HGA MK8 6 HGA MK8 6 -8.819 3.325 8.271 40 HB1 MK8 6 HB1 MK8 6 -9.650 1.274 6.530 41 HB1A MK8 6 HB1A MK8 6 -9.136 0.409 5.112 42 HB1B MK8 6 HB1B MK8 6 -7.988 0.705 6.413 43 H LYS 7 H LYS 7 -8.118 4.356 3.585 44 HA LYS 7 HA LYS 7 -10.808 5.226 3.244 45 HB2 LYS 7 HB2 LYS 7 -9.038 6.830 3.004 46 HB3 LYS 7 HB3 LYS 7 -8.261 5.868 1.753 47 HG2 LYS 7 HG2 LYS 7 -11.033 6.724 1.211 48 HG3 LYS 7 HG3 LYS 7 -9.804 7.989 1.239 49 HD2 LYS 7 HD2 LYS 7 -8.504 6.225 -0.263 50 HD3 LYS 7 HD3 LYS 7 -10.152 5.710 -0.634 51 HE2 LYS 7 HE2 LYS 7 -9.787 8.605 -0.715 52 HE3 LYS 7 HE3 LYS 7 -8.783 7.740 -1.877 53 HZ1 LYS 7 HZ1 LYS 7 -10.784 6.624 -2.687 54 HZ2 LYS 7 HZ2 LYS 7 -10.900 8.303 -2.851 55 HZ3 LYS 7 HZ3 LYS 7 -11.732 7.515 -1.606 56 H ARG 8 H ARG 8 -8.740 2.980 1.574 57 HA ARG 8 HA ARG 8 -10.231 2.853 -0.844 58 HB2 ARG 8 HB2 ARG 8 -7.830 2.086 -0.470 59 HB3 ARG 8 HB3 ARG 8 -8.510 0.652 0.290 60 HG2 ARG 8 HG2 ARG 8 -9.392 -0.143 -1.698 61 HG3 ARG 8 HG3 ARG 8 -9.353 1.446 -2.466 62 HD2 ARG 8 HD2 ARG 8 -6.755 0.324 -1.608 63 HD3 ARG 8 HD3 ARG 8 -7.552 -0.480 -2.962 64 HE ARG 8 HE ARG 8 -7.453 2.365 -3.261 65 HH11 ARG 8 HH11 ARG 8 -4.636 0.050 -4.913 66 HH12 ARG 8 HH12 ARG 8 -5.657 -0.590 -3.669 67 HH21 ARG 8 HH21 ARG 8 -4.894 2.217 -5.611 68 HH22 ARG 8 HH22 ARG 8 -6.112 3.219 -4.899 69 H ILE 9 H ILE 9 -10.365 1.130 2.218 70 HA ILE 9 HA ILE 9 -12.423 -0.675 1.242 71 HB ILE 9 HB ILE 9 -11.253 -0.394 4.013 72 HG12 ILE 9 HG12 ILE 9 -10.723 -2.572 1.992 73 HG13 ILE 9 HG13 ILE 9 -9.709 -1.139 2.125 74 HG21 ILE 9 HG21 ILE 9 -12.231 -2.743 4.230 75 HG22 ILE 9 HG22 ILE 9 -13.356 -1.388 4.287 76 HG23 ILE 9 HG23 ILE 9 -13.198 -2.340 2.812 77 HD11 ILE 9 HD11 ILE 9 -10.082 -3.367 4.081 78 HD12 ILE 9 HD12 ILE 9 -8.592 -2.727 3.387 79 HD13 ILE 9 HD13 ILE 9 -9.474 -1.794 4.596 80 HN MK8 10 HNA MK8 10 -12.124 2.002 3.633 81 HB MK8 10 HB MK8 10 -12.733 4.355 3.793 82 HBA MK8 10 HBA MK8 10 -14.289 4.800 4.439 83 HD MK8 10 HD MK8 10 -11.314 5.360 5.597 84 HDA MK8 10 HDA MK8 10 -12.831 6.166 5.942 85 HE MK8 10 HE MK8 10 -12.705 5.611 8.357 86 HG MK8 10 HG MK8 10 -13.808 3.925 6.629 87 HGA MK8 10 HGA MK8 10 -12.322 3.150 6.097 88 HB1 MK8 10 HB1 MK8 10 -14.326 1.661 5.855 89 HB1A MK8 10 HB1A MK8 10 -15.725 2.664 5.428 90 HB1B MK8 10 HB1B MK8 10 -15.450 1.112 4.631 91 H TYR 11 H TYR 11 -13.348 3.384 1.706 92 HA TYR 11 HA TYR 11 -15.454 4.655 0.467 93 HB2 TYR 11 HB2 TYR 11 -13.235 4.792 -0.454 94 HB3 TYR 11 HB3 TYR 11 -13.198 3.057 -0.752 95 HD1 TYR 11 HD1 TYR 11 -15.475 5.911 -1.589 96 HD2 TYR 11 HD2 TYR 11 -13.394 2.464 -2.964 97 HE1 TYR 11 HE1 TYR 11 -16.359 6.290 -3.853 98 HE2 TYR 11 HE2 TYR 11 -14.272 2.833 -5.232 99 HH TYR 11 HH TYR 11 -15.300 4.346 -6.585 100 H SER 12 H SER 12 -14.764 1.223 0.670 101 HA SER 12 HA SER 12 -16.733 0.435 -1.250 102 HB2 SER 12 HB2 SER 12 -14.636 -0.825 0.113 103 HB3 SER 12 HB3 SER 12 -16.098 -1.630 0.685 104 HG SER 12 HG SER 12 -15.683 -2.707 -1.129 105 H LEU 13 H LEU 13 -16.590 0.348 2.306 106 HA LEU 13 HA LEU 13 -19.129 -0.708 2.761 107 HB2 LEU 13 HB2 LEU 13 -17.171 -0.218 4.384 108 HB3 LEU 13 HB3 LEU 13 -17.929 1.363 4.560 109 HG LEU 13 HG LEU 13 -19.383 -1.218 5.101 110 HD11 LEU 13 HD11 LEU 13 -18.018 0.556 7.119 111 HD12 LEU 13 HD12 LEU 13 -17.380 -0.988 6.553 112 HD13 LEU 13 HD13 LEU 13 -18.906 -0.936 7.432 113 HD21 LEU 13 HD21 LEU 13 -19.926 1.691 5.576 114 HD22 LEU 13 HD22 LEU 13 -20.700 0.446 6.557 115 HD23 LEU 13 HD23 LEU 13 -20.952 0.477 4.812 116 H LEU 14 H LEU 14 -18.097 2.668 2.426 117 HA LEU 14 HA LEU 14 -20.608 3.834 2.944 118 HB2 LEU 14 HB2 LEU 14 -18.121 4.796 2.598 119 HB3 LEU 14 HB3 LEU 14 -18.815 5.185 1.025 120 HG LEU 14 HG LEU 14 -20.091 6.032 3.615 121 HD11 LEU 14 HD11 LEU 14 -18.291 7.732 1.909 122 HD12 LEU 14 HD12 LEU 14 -17.733 6.886 3.353 123 HD13 LEU 14 HD13 LEU 14 -18.987 8.118 3.482 124 HD21 LEU 14 HD21 LEU 14 -21.501 6.014 1.602 125 HD22 LEU 14 HD22 LEU 14 -20.343 7.071 0.795 126 HD23 LEU 14 HD23 LEU 14 -21.226 7.647 2.209 127 HN1 NH2 15 HN1 NH2 15 -22.416 3.436 1.843 128 HN2 NH2 15 HN2 NH2 15 -22.548 3.309 0.121 Start of MODEL 7 1 H1 ACE 1 H1 ACE 1 2.235 -0.617 -2.305 2 H2 ACE 1 H2 ACE 1 0.462 -0.602 -2.145 3 H3 ACE 1 H3 ACE 1 1.244 0.308 -3.459 4 H LEU 2 H LEU 2 0.411 2.247 -2.895 5 HA LEU 2 HA LEU 2 1.852 3.700 -0.904 6 HB2 LEU 2 HB2 LEU 2 -0.085 4.291 -3.029 7 HB3 LEU 2 HB3 LEU 2 -0.175 5.363 -1.633 8 HG LEU 2 HG LEU 2 2.432 5.533 -2.037 9 HD11 LEU 2 HD11 LEU 2 1.730 5.424 -4.889 10 HD12 LEU 2 HD12 LEU 2 1.861 3.862 -4.080 11 HD13 LEU 2 HD13 LEU 2 3.225 4.980 -4.065 12 HD21 LEU 2 HD21 LEU 2 0.756 7.361 -2.088 13 HD22 LEU 2 HD22 LEU 2 0.452 6.987 -3.784 14 HD23 LEU 2 HD23 LEU 2 2.044 7.555 -3.278 15 HA PRO 3 HA PRO 3 -0.805 3.480 2.581 16 HB2 PRO 3 HB2 PRO 3 -0.735 6.020 3.535 17 HB3 PRO 3 HB3 PRO 3 0.637 4.911 3.654 18 HG2 PRO 3 HG2 PRO 3 0.139 7.103 1.677 19 HG3 PRO 3 HG3 PRO 3 1.641 6.676 2.520 20 HD2 PRO 3 HD2 PRO 3 1.150 5.949 -0.041 21 HD3 PRO 3 HD3 PRO 3 2.113 4.951 1.067 22 H GLY 4 H GLY 4 -2.710 3.097 1.185 23 HA2 GLY 4 HA2 GLY 4 -4.753 5.050 1.750 24 HA3 GLY 4 HA3 GLY 4 -4.391 4.895 0.038 25 H HIS 5 H HIS 5 -5.032 2.794 2.848 26 HA HIS 5 HA HIS 5 -6.711 1.136 1.080 27 HB2 HIS 5 HB2 HIS 5 -6.220 -0.696 2.803 28 HB3 HIS 5 HB3 HIS 5 -4.906 -0.238 1.725 29 HD1 HIS 5 HD1 HIS 5 -2.761 0.415 2.808 30 HD2 HIS 5 HD2 HIS 5 -5.956 0.506 5.463 31 HE1 HIS 5 HE1 HIS 5 -1.746 0.864 5.065 32 HN MK8 6 HNA MK8 6 -6.424 2.694 4.297 33 HB MK8 6 HB MK8 6 -7.125 3.352 6.645 34 HBA MK8 6 HBA MK8 6 -7.602 4.629 5.552 35 HD MK8 6 HD MK8 6 -8.583 6.173 7.625 36 HDA MK8 6 HDA MK8 6 -9.452 6.065 6.105 37 HE MK8 6 HE MK8 6 -10.596 6.076 8.920 38 HG MK8 6 HG MK8 6 -10.039 3.651 6.813 39 HGA MK8 6 HGA MK8 6 -8.840 3.795 8.073 40 HB1 MK8 6 HB1 MK8 6 -9.771 1.564 6.427 41 HB1A MK8 6 HB1A MK8 6 -9.178 0.587 5.122 42 HB1B MK8 6 HB1B MK8 6 -8.098 1.013 6.436 43 H LYS 7 H LYS 7 -8.153 4.400 3.286 44 HA LYS 7 HA LYS 7 -10.831 5.282 2.880 45 HB2 LYS 7 HB2 LYS 7 -8.344 6.306 2.325 46 HB3 LYS 7 HB3 LYS 7 -8.919 5.852 0.727 47 HG2 LYS 7 HG2 LYS 7 -9.663 8.015 0.887 48 HG3 LYS 7 HG3 LYS 7 -11.078 7.119 1.443 49 HD2 LYS 7 HD2 LYS 7 -10.360 7.487 3.774 50 HD3 LYS 7 HD3 LYS 7 -8.995 8.440 3.185 51 HE2 LYS 7 HE2 LYS 7 -11.368 9.430 1.973 52 HE3 LYS 7 HE3 LYS 7 -11.656 9.283 3.706 53 HZ1 LYS 7 HZ1 LYS 7 -9.818 10.673 4.172 54 HZ2 LYS 7 HZ2 LYS 7 -10.704 11.454 2.962 55 HZ3 LYS 7 HZ3 LYS 7 -9.276 10.636 2.569 56 H ARG 8 H ARG 8 -8.760 2.927 1.343 57 HA ARG 8 HA ARG 8 -10.286 2.607 -1.029 58 HB2 ARG 8 HB2 ARG 8 -7.860 1.853 -0.515 59 HB3 ARG 8 HB3 ARG 8 -8.614 0.427 0.186 60 HG2 ARG 8 HG2 ARG 8 -9.862 0.543 -2.216 61 HG3 ARG 8 HG3 ARG 8 -8.273 1.195 -2.619 62 HD2 ARG 8 HD2 ARG 8 -7.547 -0.904 -2.741 63 HD3 ARG 8 HD3 ARG 8 -7.741 -0.993 -0.992 64 HE ARG 8 HE ARG 8 -10.223 -1.551 -1.985 65 HH11 ARG 8 HH11 ARG 8 -7.599 -4.476 -2.753 66 HH12 ARG 8 HH12 ARG 8 -7.032 -2.871 -2.433 67 HH21 ARG 8 HH21 ARG 8 -9.846 -4.924 -2.738 68 HH22 ARG 8 HH22 ARG 8 -10.982 -3.660 -2.404 69 H ILE 9 H ILE 9 -10.384 1.123 2.157 70 HA ILE 9 HA ILE 9 -12.438 -0.766 1.347 71 HB ILE 9 HB ILE 9 -11.278 -0.241 4.087 72 HG12 ILE 9 HG12 ILE 9 -10.684 -2.531 2.209 73 HG13 ILE 9 HG13 ILE 9 -9.681 -1.090 2.318 74 HG21 ILE 9 HG21 ILE 9 -13.390 -1.244 4.386 75 HG22 ILE 9 HG22 ILE 9 -13.144 -2.347 3.034 76 HG23 ILE 9 HG23 ILE 9 -12.219 -2.557 4.521 77 HD11 ILE 9 HD11 ILE 9 -9.569 -1.665 4.837 78 HD12 ILE 9 HD12 ILE 9 -10.082 -3.269 4.312 79 HD13 ILE 9 HD13 ILE 9 -8.584 -2.574 3.692 80 HN MK8 10 HNA MK8 10 -12.166 2.126 3.484 81 HB MK8 10 HB MK8 10 -12.796 4.449 3.525 82 HBA MK8 10 HBA MK8 10 -14.363 4.927 4.117 83 HD MK8 10 HD MK8 10 -11.413 5.574 5.243 84 HDA MK8 10 HDA MK8 10 -12.927 6.401 5.547 85 HE MK8 10 HE MK8 10 -12.777 5.988 7.997 86 HG MK8 10 HG MK8 10 -13.910 4.218 6.370 87 HGA MK8 10 HGA MK8 10 -12.422 3.402 5.919 88 HB1 MK8 10 HB1 MK8 10 -15.586 1.288 4.500 89 HB1A MK8 10 HB1A MK8 10 -14.429 1.834 5.707 90 HB1B MK8 10 HB1B MK8 10 -15.785 2.876 5.242 91 H TYR 11 H TYR 11 -13.387 3.352 1.476 92 HA TYR 11 HA TYR 11 -15.521 4.484 0.147 93 HB2 TYR 11 HB2 TYR 11 -13.273 4.592 -0.747 94 HB3 TYR 11 HB3 TYR 11 -13.241 2.850 -0.984 95 HD1 TYR 11 HD1 TYR 11 -14.839 5.985 -2.138 96 HD2 TYR 11 HD2 TYR 11 -14.109 1.873 -2.953 97 HE1 TYR 11 HE1 TYR 11 -15.722 6.286 -4.414 98 HE2 TYR 11 HE2 TYR 11 -14.988 2.163 -5.232 99 HH TYR 11 HH TYR 11 -16.296 5.278 -6.314 100 H SER 12 H SER 12 -14.759 1.099 0.621 101 HA SER 12 HA SER 12 -16.562 0.045 -1.289 102 HB2 SER 12 HB2 SER 12 -15.718 -1.354 1.248 103 HB3 SER 12 HB3 SER 12 -16.140 -2.075 -0.305 104 HG SER 12 HG SER 12 -14.188 -1.688 -1.026 105 H LEU 13 H LEU 13 -16.834 0.188 2.268 106 HA LEU 13 HA LEU 13 -19.618 -0.458 2.226 107 HB2 LEU 13 HB2 LEU 13 -17.596 0.231 4.277 108 HB3 LEU 13 HB3 LEU 13 -19.284 0.516 4.694 109 HG LEU 13 HG LEU 13 -18.454 -1.654 5.503 110 HD11 LEU 13 HD11 LEU 13 -20.323 -2.681 3.566 111 HD12 LEU 13 HD12 LEU 13 -20.839 -1.107 4.171 112 HD13 LEU 13 HD13 LEU 13 -20.525 -2.426 5.299 113 HD21 LEU 13 HD21 LEU 13 -17.616 -3.308 4.155 114 HD22 LEU 13 HD22 LEU 13 -16.978 -1.875 3.348 115 HD23 LEU 13 HD23 LEU 13 -18.408 -2.685 2.707 116 H LEU 14 H LEU 14 -18.140 2.412 3.716 117 HA LEU 14 HA LEU 14 -18.887 4.554 3.924 118 HB2 LEU 14 HB2 LEU 14 -18.156 4.693 1.643 119 HB3 LEU 14 HB3 LEU 14 -19.658 3.971 1.070 120 HG LEU 14 HG LEU 14 -20.876 5.985 1.802 121 HD11 LEU 14 HD11 LEU 14 -19.815 7.082 3.466 122 HD12 LEU 14 HD12 LEU 14 -19.120 7.981 2.118 123 HD13 LEU 14 HD13 LEU 14 -18.209 6.669 2.868 124 HD21 LEU 14 HD21 LEU 14 -19.046 5.743 -0.368 125 HD22 LEU 14 HD22 LEU 14 -19.064 7.421 0.174 126 HD23 LEU 14 HD23 LEU 14 -20.570 6.630 -0.296 127 HN1 NH2 15 HN1 NH2 15 -20.471 4.113 5.512 128 HN2 NH2 15 HN2 NH2 15 -22.163 4.131 5.137 Start of MODEL 8 1 H1 ACE 1 H1 ACE 1 1.720 -1.570 4.103 2 H2 ACE 1 H2 ACE 1 2.666 -0.266 4.859 3 H3 ACE 1 H3 ACE 1 0.921 -0.399 5.181 4 H LEU 2 H LEU 2 -0.384 -0.495 3.073 5 HA LEU 2 HA LEU 2 0.565 0.888 0.796 6 HB2 LEU 2 HB2 LEU 2 -1.993 -0.161 1.769 7 HB3 LEU 2 HB3 LEU 2 -2.139 1.251 0.723 8 HG LEU 2 HG LEU 2 -0.416 -0.339 -0.693 9 HD11 LEU 2 HD11 LEU 2 -2.464 -2.335 -0.145 10 HD12 LEU 2 HD12 LEU 2 -1.391 -2.045 1.225 11 HD13 LEU 2 HD13 LEU 2 -0.720 -2.519 -0.335 12 HD21 LEU 2 HD21 LEU 2 -2.618 0.935 -1.259 13 HD22 LEU 2 HD22 LEU 2 -3.369 -0.646 -1.036 14 HD23 LEU 2 HD23 LEU 2 -2.111 -0.431 -2.254 15 HA PRO 3 HA PRO 3 0.181 5.134 1.832 16 HB2 PRO 3 HB2 PRO 3 -0.857 6.201 -0.438 17 HB3 PRO 3 HB3 PRO 3 0.809 5.622 -0.324 18 HG2 PRO 3 HG2 PRO 3 -1.597 4.260 -1.472 19 HG3 PRO 3 HG3 PRO 3 0.055 4.341 -2.111 20 HD2 PRO 3 HD2 PRO 3 -0.892 2.175 -0.792 21 HD3 PRO 3 HD3 PRO 3 0.811 2.669 -0.716 22 H GLY 4 H GLY 4 -2.665 3.417 0.798 23 HA2 GLY 4 HA2 GLY 4 -4.313 4.750 2.691 24 HA3 GLY 4 HA3 GLY 4 -4.645 5.337 1.069 25 H HIS 5 H HIS 5 -5.007 2.733 3.302 26 HA HIS 5 HA HIS 5 -6.604 1.267 1.305 27 HB2 HIS 5 HB2 HIS 5 -6.128 -0.775 2.681 28 HB3 HIS 5 HB3 HIS 5 -4.707 -0.082 1.904 29 HD1 HIS 5 HD1 HIS 5 -3.130 1.381 3.522 30 HD2 HIS 5 HD2 HIS 5 -5.930 -1.058 5.387 31 HE1 HIS 5 HE1 HIS 5 -2.364 1.180 5.909 32 HN MK8 6 HNA MK8 6 -6.392 2.435 4.660 33 HB MK8 6 HB MK8 6 -7.322 2.784 7.231 34 HBA MK8 6 HBA MK8 6 -7.091 4.008 6.014 35 HD MK8 6 HD MK8 6 -10.590 3.000 7.159 36 HDA MK8 6 HDA MK8 6 -9.646 2.920 8.630 37 HE MK8 6 HE MK8 6 -10.864 4.727 9.582 38 HG MK8 6 HG MK8 6 -8.322 4.905 7.906 39 HGA MK8 6 HGA MK8 6 -9.253 5.029 6.436 40 HB1 MK8 6 HB1 MK8 6 -9.591 1.169 6.795 41 HB1A MK8 6 HB1A MK8 6 -9.247 0.351 5.292 42 HB1B MK8 6 HB1B MK8 6 -7.975 0.556 6.489 43 H LYS 7 H LYS 7 -8.181 4.275 3.811 44 HA LYS 7 HA LYS 7 -10.864 5.128 3.419 45 HB2 LYS 7 HB2 LYS 7 -8.826 6.589 3.254 46 HB3 LYS 7 HB3 LYS 7 -8.457 5.805 1.724 47 HG2 LYS 7 HG2 LYS 7 -10.122 6.875 0.612 48 HG3 LYS 7 HG3 LYS 7 -11.159 6.980 2.036 49 HD2 LYS 7 HD2 LYS 7 -9.211 8.587 2.862 50 HD3 LYS 7 HD3 LYS 7 -8.985 8.789 1.122 51 HE2 LYS 7 HE2 LYS 7 -10.761 10.121 0.991 52 HE3 LYS 7 HE3 LYS 7 -11.778 8.924 1.791 53 HZ1 LYS 7 HZ1 LYS 7 -11.880 10.686 3.237 54 HZ2 LYS 7 HZ2 LYS 7 -10.282 11.166 2.963 55 HZ3 LYS 7 HZ3 LYS 7 -10.604 9.802 3.909 56 H ARG 8 H ARG 8 -8.755 2.913 1.767 57 HA ARG 8 HA ARG 8 -10.196 2.819 -0.686 58 HB2 ARG 8 HB2 ARG 8 -7.779 2.049 -0.195 59 HB3 ARG 8 HB3 ARG 8 -8.521 0.564 0.386 60 HG2 ARG 8 HG2 ARG 8 -9.730 0.864 -2.032 61 HG3 ARG 8 HG3 ARG 8 -8.125 1.528 -2.345 62 HD2 ARG 8 HD2 ARG 8 -7.303 -0.619 -1.121 63 HD3 ARG 8 HD3 ARG 8 -8.908 -1.233 -1.514 64 HE ARG 8 HE ARG 8 -6.719 -0.916 -3.303 65 HH11 ARG 8 HH11 ARG 8 -10.438 -1.129 -4.770 66 HH12 ARG 8 HH12 ARG 8 -10.191 -0.759 -3.096 67 HH21 ARG 8 HH21 ARG 8 -8.640 -1.496 -6.142 68 HH22 ARG 8 HH22 ARG 8 -7.031 -1.404 -5.510 69 H ILE 9 H ILE 9 -10.364 1.044 2.344 70 HA ILE 9 HA ILE 9 -12.379 -0.772 1.303 71 HB ILE 9 HB ILE 9 -11.300 -0.515 4.112 72 HG12 ILE 9 HG12 ILE 9 -9.574 -1.142 2.453 73 HG13 ILE 9 HG13 ILE 9 -9.919 -2.449 3.581 74 HG21 ILE 9 HG21 ILE 9 -13.283 -1.635 4.409 75 HG22 ILE 9 HG22 ILE 9 -13.233 -2.369 2.808 76 HG23 ILE 9 HG23 ILE 9 -12.188 -2.981 4.089 77 HD11 ILE 9 HD11 ILE 9 -10.994 -2.226 0.780 78 HD12 ILE 9 HD12 ILE 9 -9.662 -3.258 1.297 79 HD13 ILE 9 HD13 ILE 9 -11.292 -3.549 1.907 80 HN MK8 10 HNA MK8 10 -12.160 1.900 3.703 81 HB MK8 10 HB MK8 10 -12.811 4.207 3.957 82 HBA MK8 10 HBA MK8 10 -14.407 4.626 4.523 83 HD MK8 10 HD MK8 10 -11.455 5.110 5.831 84 HDA MK8 10 HDA MK8 10 -12.950 5.960 6.156 85 HE MK8 10 HE MK8 10 -12.678 5.812 8.490 86 HG MK8 10 HG MK8 10 -14.045 3.748 6.719 87 HGA MK8 10 HGA MK8 10 -12.571 2.919 6.245 88 HB1 MK8 10 HB1 MK8 10 -14.418 1.492 5.917 89 HB1A MK8 10 HB1A MK8 10 -15.868 2.366 5.396 90 HB1B MK8 10 HB1B MK8 10 -15.399 0.828 4.651 91 H TYR 11 H TYR 11 -13.358 3.282 1.796 92 HA TYR 11 HA TYR 11 -15.467 4.539 0.530 93 HB2 TYR 11 HB2 TYR 11 -13.219 4.760 -0.312 94 HB3 TYR 11 HB3 TYR 11 -13.132 3.037 -0.667 95 HD1 TYR 11 HD1 TYR 11 -15.501 5.828 -1.464 96 HD2 TYR 11 HD2 TYR 11 -13.201 2.555 -2.913 97 HE1 TYR 11 HE1 TYR 11 -16.328 6.262 -3.738 98 HE2 TYR 11 HE2 TYR 11 -14.021 2.981 -5.192 99 HH TYR 11 HH TYR 11 -16.646 4.893 -5.874 100 H SER 12 H SER 12 -14.682 1.125 0.670 101 HA SER 12 HA SER 12 -16.484 0.283 -1.355 102 HB2 SER 12 HB2 SER 12 -15.631 -1.438 0.964 103 HB3 SER 12 HB3 SER 12 -15.970 -1.920 -0.699 104 HG SER 12 HG SER 12 -13.971 -1.516 -1.183 105 H LEU 13 H LEU 13 -16.743 0.628 2.149 106 HA LEU 13 HA LEU 13 -19.371 -0.481 2.308 107 HB2 LEU 13 HB2 LEU 13 -17.411 0.684 4.124 108 HB3 LEU 13 HB3 LEU 13 -19.071 1.111 4.537 109 HG LEU 13 HG LEU 13 -18.385 -0.831 5.795 110 HD11 LEU 13 HD11 LEU 13 -20.110 -2.210 3.874 111 HD12 LEU 13 HD12 LEU 13 -20.691 -0.618 4.363 112 HD13 LEU 13 HD13 LEU 13 -20.366 -1.850 5.583 113 HD21 LEU 13 HD21 LEU 13 -18.190 -2.892 3.941 114 HD22 LEU 13 HD22 LEU 13 -16.881 -2.202 4.899 115 HD23 LEU 13 HD23 LEU 13 -17.199 -1.596 3.274 116 H LEU 14 H LEU 14 -18.127 2.849 2.587 117 HA LEU 14 HA LEU 14 -20.731 4.014 2.586 118 HB2 LEU 14 HB2 LEU 14 -17.992 4.899 2.829 119 HB3 LEU 14 HB3 LEU 14 -18.918 5.975 1.784 120 HG LEU 14 HG LEU 14 -20.488 6.422 3.555 121 HD11 LEU 14 HD11 LEU 14 -20.602 4.284 4.631 122 HD12 LEU 14 HD12 LEU 14 -20.108 5.484 5.824 123 HD13 LEU 14 HD13 LEU 14 -18.913 4.390 5.126 124 HD21 LEU 14 HD21 LEU 14 -18.784 7.952 3.731 125 HD22 LEU 14 HD22 LEU 14 -17.577 6.728 4.127 126 HD23 LEU 14 HD23 LEU 14 -18.755 7.229 5.340 127 HN1 NH2 15 HN1 NH2 15 -21.488 5.591 0.951 128 HN2 NH2 15 HN2 NH2 15 -21.219 5.239 -0.724 Start of MODEL 9 1 H1 ACE 1 H1 ACE 1 3.743 8.542 -2.778 2 H2 ACE 1 H2 ACE 1 2.833 7.024 -2.966 3 H3 ACE 1 H3 ACE 1 2.458 8.421 -4.003 4 H LEU 2 H LEU 2 0.459 7.244 -2.693 5 HA LEU 2 HA LEU 2 -0.039 8.741 -0.238 6 HB2 LEU 2 HB2 LEU 2 -0.802 10.149 -2.132 7 HB3 LEU 2 HB3 LEU 2 -1.905 8.858 -2.601 8 HG LEU 2 HG LEU 2 -2.640 9.272 -0.015 9 HD11 LEU 2 HD11 LEU 2 -1.625 11.866 -1.133 10 HD12 LEU 2 HD12 LEU 2 -1.317 11.147 0.448 11 HD13 LEU 2 HD13 LEU 2 -2.910 11.806 0.075 12 HD21 LEU 2 HD21 LEU 2 -4.565 10.440 -0.945 13 HD22 LEU 2 HD22 LEU 2 -4.113 9.070 -1.961 14 HD23 LEU 2 HD23 LEU 2 -3.688 10.711 -2.450 15 HA PRO 3 HA PRO 3 -1.652 4.379 -0.225 16 HB2 PRO 3 HB2 PRO 3 -0.545 3.725 2.167 17 HB3 PRO 3 HB3 PRO 3 0.318 3.563 0.633 18 HG2 PRO 3 HG2 PRO 3 0.484 5.743 2.678 19 HG3 PRO 3 HG3 PRO 3 1.791 4.948 1.782 20 HD2 PRO 3 HD2 PRO 3 0.816 7.377 1.087 21 HD3 PRO 3 HD3 PRO 3 1.441 6.221 -0.107 22 H GLY 4 H GLY 4 -3.414 3.632 0.921 23 HA2 GLY 4 HA2 GLY 4 -4.247 4.557 3.442 24 HA3 GLY 4 HA3 GLY 4 -5.055 5.512 2.208 25 H HIS 5 H HIS 5 -4.272 2.069 2.726 26 HA HIS 5 HA HIS 5 -6.432 1.035 1.302 27 HB2 HIS 5 HB2 HIS 5 -6.082 -1.018 2.767 28 HB3 HIS 5 HB3 HIS 5 -4.678 -0.455 1.868 29 HD1 HIS 5 HD1 HIS 5 -2.608 -0.172 3.200 30 HD2 HIS 5 HD2 HIS 5 -6.014 -0.069 5.579 31 HE1 HIS 5 HE1 HIS 5 -1.772 -0.041 5.568 32 HN MK8 6 HNA MK8 6 -6.257 2.226 4.648 33 HB MK8 6 HB MK8 6 -7.201 2.570 7.216 34 HBA MK8 6 HBA MK8 6 -6.906 3.779 5.999 35 HD MK8 6 HD MK8 6 -10.464 2.941 7.106 36 HDA MK8 6 HDA MK8 6 -9.527 2.790 8.576 37 HE MK8 6 HE MK8 6 -10.655 4.645 9.552 38 HG MK8 6 HG MK8 6 -8.118 4.736 7.870 39 HGA MK8 6 HGA MK8 6 -9.030 4.887 6.389 40 HB1 MK8 6 HB1 MK8 6 -8.005 0.399 6.546 41 HB1A MK8 6 HB1A MK8 6 -9.616 1.067 6.688 42 HB1B MK8 6 HB1B MK8 6 -9.172 0.203 5.245 43 H LYS 7 H LYS 7 -7.927 4.054 3.740 44 HA LYS 7 HA LYS 7 -10.555 5.047 3.323 45 HB2 LYS 7 HB2 LYS 7 -7.953 5.922 2.796 46 HB3 LYS 7 HB3 LYS 7 -8.697 5.752 1.212 47 HG2 LYS 7 HG2 LYS 7 -10.404 7.293 1.740 48 HG3 LYS 7 HG3 LYS 7 -9.999 7.263 3.457 49 HD2 LYS 7 HD2 LYS 7 -9.099 9.279 2.656 50 HD3 LYS 7 HD3 LYS 7 -7.722 8.180 2.766 51 HE2 LYS 7 HE2 LYS 7 -7.748 7.794 0.413 52 HE3 LYS 7 HE3 LYS 7 -9.288 8.633 0.232 53 HZ1 LYS 7 HZ1 LYS 7 -8.105 10.667 1.049 54 HZ2 LYS 7 HZ2 LYS 7 -7.612 10.114 -0.472 55 HZ3 LYS 7 HZ3 LYS 7 -6.650 9.817 0.888 56 H ARG 8 H ARG 8 -8.574 2.681 1.710 57 HA ARG 8 HA ARG 8 -10.021 2.598 -0.732 58 HB2 ARG 8 HB2 ARG 8 -7.664 1.662 -0.165 59 HB3 ARG 8 HB3 ARG 8 -8.539 0.244 0.395 60 HG2 ARG 8 HG2 ARG 8 -9.630 0.182 -1.887 61 HG3 ARG 8 HG3 ARG 8 -8.430 1.377 -2.380 62 HD2 ARG 8 HD2 ARG 8 -6.657 -0.103 -2.103 63 HD3 ARG 8 HD3 ARG 8 -7.588 -1.167 -1.049 64 HE ARG 8 HE ARG 8 -8.293 -2.286 -2.904 65 HH11 ARG 8 HH11 ARG 8 -7.416 0.579 -5.558 66 HH12 ARG 8 HH12 ARG 8 -7.221 0.883 -3.864 67 HH21 ARG 8 HH21 ARG 8 -8.175 -1.460 -6.279 68 HH22 ARG 8 HH22 ARG 8 -8.554 -2.700 -5.131 69 H ILE 9 H ILE 9 -10.318 0.919 2.345 70 HA ILE 9 HA ILE 9 -12.454 -0.778 1.350 71 HB ILE 9 HB ILE 9 -11.343 -0.504 4.146 72 HG12 ILE 9 HG12 ILE 9 -10.885 -2.743 2.173 73 HG13 ILE 9 HG13 ILE 9 -9.789 -1.375 2.329 74 HG21 ILE 9 HG21 ILE 9 -12.457 -2.890 4.207 75 HG22 ILE 9 HG22 ILE 9 -13.393 -1.435 4.542 76 HG23 ILE 9 HG23 ILE 9 -13.480 -2.193 2.952 77 HD11 ILE 9 HD11 ILE 9 -8.973 -2.083 4.322 78 HD12 ILE 9 HD12 ILE 9 -10.481 -2.869 4.790 79 HD13 ILE 9 HD13 ILE 9 -9.409 -3.642 3.624 80 HN MK8 10 HNA MK8 10 -12.085 1.940 3.711 81 HB MK8 10 HB MK8 10 -12.586 4.284 3.908 82 HBA MK8 10 HBA MK8 10 -14.156 4.813 4.461 83 HD MK8 10 HD MK8 10 -11.208 5.117 5.794 84 HDA MK8 10 HDA MK8 10 -12.654 6.038 6.133 85 HE MK8 10 HE MK8 10 -12.396 5.850 8.462 86 HG MK8 10 HG MK8 10 -13.873 3.892 6.659 87 HGA MK8 10 HGA MK8 10 -12.447 2.979 6.187 88 HB1 MK8 10 HB1 MK8 10 -14.435 1.641 5.827 89 HB1A MK8 10 HB1A MK8 10 -15.744 2.744 5.360 90 HB1B MK8 10 HB1B MK8 10 -15.529 1.196 4.540 91 H TYR 11 H TYR 11 -13.164 3.341 1.728 92 HA TYR 11 HA TYR 11 -15.175 4.690 0.413 93 HB2 TYR 11 HB2 TYR 11 -12.916 4.703 -0.435 94 HB3 TYR 11 HB3 TYR 11 -12.968 2.970 -0.731 95 HD1 TYR 11 HD1 TYR 11 -13.943 2.087 -2.720 96 HD2 TYR 11 HD2 TYR 11 -14.248 6.242 -1.858 97 HE1 TYR 11 HE1 TYR 11 -14.737 2.498 -5.012 98 HE2 TYR 11 HE2 TYR 11 -15.044 6.664 -4.146 99 HH TYR 11 HH TYR 11 -14.632 5.005 -6.572 100 H SER 12 H SER 12 -14.651 1.235 0.687 101 HA SER 12 HA SER 12 -16.553 0.478 -1.295 102 HB2 SER 12 HB2 SER 12 -14.590 -0.858 0.002 103 HB3 SER 12 HB3 SER 12 -15.991 -1.410 0.919 104 HG SER 12 HG SER 12 -16.801 -2.357 -0.847 105 H LEU 13 H LEU 13 -16.657 0.375 2.268 106 HA LEU 13 HA LEU 13 -19.277 -0.451 2.577 107 HB2 LEU 13 HB2 LEU 13 -17.335 0.106 4.287 108 HB3 LEU 13 HB3 LEU 13 -18.222 1.622 4.429 109 HG LEU 13 HG LEU 13 -18.871 0.116 6.200 110 HD11 LEU 13 HD11 LEU 13 -21.240 -0.076 4.438 111 HD12 LEU 13 HD12 LEU 13 -20.567 1.532 4.707 112 HD13 LEU 13 HD13 LEU 13 -21.090 0.554 6.079 113 HD21 LEU 13 HD21 LEU 13 -18.696 -1.848 4.139 114 HD22 LEU 13 HD22 LEU 13 -20.317 -1.887 4.834 115 HD23 LEU 13 HD23 LEU 13 -18.906 -2.077 5.876 116 H LEU 14 H LEU 14 -18.041 2.871 2.316 117 HA LEU 14 HA LEU 14 -20.647 4.048 2.434 118 HB2 LEU 14 HB2 LEU 14 -18.011 4.945 2.618 119 HB3 LEU 14 HB3 LEU 14 -18.658 5.717 1.174 120 HG LEU 14 HG LEU 14 -20.485 5.928 3.414 121 HD11 LEU 14 HD11 LEU 14 -18.274 5.838 4.615 122 HD12 LEU 14 HD12 LEU 14 -19.217 7.308 4.860 123 HD13 LEU 14 HD13 LEU 14 -17.839 7.317 3.759 124 HD21 LEU 14 HD21 LEU 14 -19.173 7.723 1.417 125 HD22 LEU 14 HD22 LEU 14 -20.026 8.414 2.797 126 HD23 LEU 14 HD23 LEU 14 -20.885 7.374 1.660 127 HN1 NH2 15 HN1 NH2 15 -22.103 4.163 0.857 128 HN2 NH2 15 HN2 NH2 15 -21.776 4.075 -0.841 Start of MODEL 10 1 H1 ACE 1 H1 ACE 1 -4.056 6.072 10.512 2 H2 ACE 1 H2 ACE 1 -5.569 5.617 9.690 3 H3 ACE 1 H3 ACE 1 -4.139 4.563 9.571 4 H LEU 2 H LEU 2 -2.218 5.534 8.597 5 HA LEU 2 HA LEU 2 -2.143 7.841 7.088 6 HB2 LEU 2 HB2 LEU 2 -0.228 7.021 6.117 7 HB3 LEU 2 HB3 LEU 2 -0.319 6.076 7.601 8 HG LEU 2 HG LEU 2 -1.629 4.454 5.850 9 HD11 LEU 2 HD11 LEU 2 -1.096 5.960 3.977 10 HD12 LEU 2 HD12 LEU 2 -0.364 4.366 3.794 11 HD13 LEU 2 HD13 LEU 2 0.622 5.734 4.306 12 HD21 LEU 2 HD21 LEU 2 0.379 4.143 7.490 13 HD22 LEU 2 HD22 LEU 2 1.348 4.305 6.026 14 HD23 LEU 2 HD23 LEU 2 0.146 3.019 6.151 15 HA PRO 3 HA PRO 3 -4.778 7.289 3.620 16 HB2 PRO 3 HB2 PRO 3 -3.402 8.614 1.692 17 HB3 PRO 3 HB3 PRO 3 -4.237 9.438 3.015 18 HG2 PRO 3 HG2 PRO 3 -1.332 8.767 2.733 19 HG3 PRO 3 HG3 PRO 3 -2.084 10.262 3.317 20 HD2 PRO 3 HD2 PRO 3 -1.075 8.389 4.991 21 HD3 PRO 3 HD3 PRO 3 -2.475 9.396 5.417 22 H GLY 4 H GLY 4 -4.480 4.973 3.463 23 HA2 GLY 4 HA2 GLY 4 -2.840 4.243 1.119 24 HA3 GLY 4 HA3 GLY 4 -2.835 3.248 2.569 25 H HIS 5 H HIS 5 -4.668 2.011 3.086 26 HA HIS 5 HA HIS 5 -6.602 1.730 0.878 27 HB2 HIS 5 HB2 HIS 5 -4.810 -0.197 1.955 28 HB3 HIS 5 HB3 HIS 5 -6.441 -0.677 2.416 29 HD1 HIS 5 HD1 HIS 5 -4.384 0.076 -0.665 30 HD2 HIS 5 HD2 HIS 5 -7.932 -1.799 0.409 31 HE1 HIS 5 HE1 HIS 5 -5.190 -1.083 -2.747 32 HN MK8 6 HNA MK8 6 -6.255 2.635 4.143 33 HB MK8 6 HB MK8 6 -6.826 3.162 6.543 34 HBA MK8 6 HBA MK8 6 -7.360 4.478 5.536 35 HD MK8 6 HD MK8 6 -9.687 5.637 8.101 36 HDA MK8 6 HDA MK8 6 -8.213 6.040 7.261 37 HE MK8 6 HE MK8 6 -9.379 6.492 5.266 38 HG MK8 6 HG MK8 6 -9.687 3.387 7.018 39 HGA MK8 6 HGA MK8 6 -8.353 3.661 8.107 40 HB1 MK8 6 HB1 MK8 6 -8.940 0.444 5.037 41 HB1A MK8 6 HB1A MK8 6 -7.782 0.828 6.303 42 HB1B MK8 6 HB1B MK8 6 -9.456 1.368 6.418 43 H LYS 7 H LYS 7 -8.074 4.415 3.386 44 HA LYS 7 HA LYS 7 -10.806 5.193 3.159 45 HB2 LYS 7 HB2 LYS 7 -8.764 6.675 2.844 46 HB3 LYS 7 HB3 LYS 7 -8.576 5.928 1.265 47 HG2 LYS 7 HG2 LYS 7 -10.444 6.946 0.405 48 HG3 LYS 7 HG3 LYS 7 -11.198 7.141 1.989 49 HD2 LYS 7 HD2 LYS 7 -10.535 9.280 1.804 50 HD3 LYS 7 HD3 LYS 7 -8.949 8.656 2.263 51 HE2 LYS 7 HE2 LYS 7 -8.285 8.493 -0.038 52 HE3 LYS 7 HE3 LYS 7 -9.909 8.905 -0.584 53 HZ1 LYS 7 HZ1 LYS 7 -8.536 10.808 1.161 54 HZ2 LYS 7 HZ2 LYS 7 -9.615 11.093 -0.110 55 HZ3 LYS 7 HZ3 LYS 7 -8.004 10.694 -0.442 56 H ARG 8 H ARG 8 -8.753 2.988 1.442 57 HA ARG 8 HA ARG 8 -10.323 2.831 -0.934 58 HB2 ARG 8 HB2 ARG 8 -7.914 2.175 -0.772 59 HB3 ARG 8 HB3 ARG 8 -8.404 0.774 0.171 60 HG2 ARG 8 HG2 ARG 8 -8.917 -0.377 -1.654 61 HG3 ARG 8 HG3 ARG 8 -9.889 0.947 -2.298 62 HD2 ARG 8 HD2 ARG 8 -6.912 1.123 -2.392 63 HD3 ARG 8 HD3 ARG 8 -7.760 0.124 -3.572 64 HE ARG 8 HE ARG 8 -8.816 2.786 -3.344 65 HH11 ARG 8 HH11 ARG 8 -6.232 1.824 -6.247 66 HH12 ARG 8 HH12 ARG 8 -6.416 0.781 -4.875 67 HH21 ARG 8 HH21 ARG 8 -7.464 3.749 -6.399 68 HH22 ARG 8 HH22 ARG 8 -8.583 4.166 -5.145 69 H ILE 9 H ILE 9 -10.276 1.114 2.130 70 HA ILE 9 HA ILE 9 -12.309 -0.764 1.229 71 HB ILE 9 HB ILE 9 -11.025 -0.479 3.949 72 HG12 ILE 9 HG12 ILE 9 -10.480 -2.574 1.845 73 HG13 ILE 9 HG13 ILE 9 -9.512 -1.114 2.011 74 HG21 ILE 9 HG21 ILE 9 -12.793 -2.628 2.790 75 HG22 ILE 9 HG22 ILE 9 -11.918 -2.762 4.314 76 HG23 ILE 9 HG23 ILE 9 -13.176 -1.542 4.126 77 HD11 ILE 9 HD11 ILE 9 -8.320 -2.738 3.167 78 HD12 ILE 9 HD12 ILE 9 -9.166 -1.852 4.434 79 HD13 ILE 9 HD13 ILE 9 -9.771 -3.419 3.899 80 HN MK8 10 HNA MK8 10 -12.007 1.942 3.598 81 HB MK8 10 HB MK8 10 -12.740 4.257 3.975 82 HBA MK8 10 HBA MK8 10 -14.261 4.527 4.790 83 HD MK8 10 HD MK8 10 -13.080 5.635 6.860 84 HDA MK8 10 HDA MK8 10 -11.786 4.761 7.642 85 HE MK8 10 HE MK8 10 -11.692 6.166 4.898 86 HG MK8 10 HG MK8 10 -13.507 3.272 6.788 87 HGA MK8 10 HGA MK8 10 -11.976 2.907 6.042 88 HB1 MK8 10 HB1 MK8 10 -15.353 0.863 4.639 89 HB1A MK8 10 HB1A MK8 10 -14.171 1.291 5.855 90 HB1B MK8 10 HB1B MK8 10 -15.573 2.341 5.577 91 H TYR 11 H TYR 11 -13.332 3.248 1.756 92 HA TYR 11 HA TYR 11 -15.514 4.493 0.627 93 HB2 TYR 11 HB2 TYR 11 -13.374 4.679 -0.427 94 HB3 TYR 11 HB3 TYR 11 -13.280 2.939 -0.682 95 HD1 TYR 11 HD1 TYR 11 -15.101 6.002 -1.714 96 HD2 TYR 11 HD2 TYR 11 -14.158 1.956 -2.637 97 HE1 TYR 11 HE1 TYR 11 -16.098 6.284 -3.945 98 HE2 TYR 11 HE2 TYR 11 -15.152 2.229 -4.869 99 HH TYR 11 HH TYR 11 -16.722 3.629 -6.028 100 H SER 12 H SER 12 -14.762 1.066 0.754 101 HA SER 12 HA SER 12 -16.665 0.158 -1.103 102 HB2 SER 12 HB2 SER 12 -14.711 -1.058 0.288 103 HB3 SER 12 HB3 SER 12 -16.096 -1.550 1.261 104 HG SER 12 HG SER 12 -15.720 -3.044 -0.400 105 H LEU 13 H LEU 13 -16.861 0.312 2.455 106 HA LEU 13 HA LEU 13 -19.507 -0.528 2.701 107 HB2 LEU 13 HB2 LEU 13 -17.514 0.760 4.376 108 HB3 LEU 13 HB3 LEU 13 -19.151 1.291 4.754 109 HG LEU 13 HG LEU 13 -18.494 -0.543 6.196 110 HD11 LEU 13 HD11 LEU 13 -20.397 -1.937 5.902 111 HD12 LEU 13 HD12 LEU 13 -20.488 -1.559 4.182 112 HD13 LEU 13 HD13 LEU 13 -20.851 -0.316 5.379 113 HD21 LEU 13 HD21 LEU 13 -17.716 -2.594 5.478 114 HD22 LEU 13 HD22 LEU 13 -16.941 -1.492 4.338 115 HD23 LEU 13 HD23 LEU 13 -18.377 -2.397 3.855 116 H LEU 14 H LEU 14 -18.239 2.803 2.627 117 HA LEU 14 HA LEU 14 -20.683 4.132 2.739 118 HB2 LEU 14 HB2 LEU 14 -18.026 4.845 2.497 119 HB3 LEU 14 HB3 LEU 14 -18.747 5.436 1.002 120 HG LEU 14 HG LEU 14 -18.664 7.158 2.751 121 HD11 LEU 14 HD11 LEU 14 -21.112 7.741 2.690 122 HD12 LEU 14 HD12 LEU 14 -21.376 6.200 1.873 123 HD13 LEU 14 HD13 LEU 14 -20.361 7.431 1.124 124 HD21 LEU 14 HD21 LEU 14 -20.678 5.510 4.259 125 HD22 LEU 14 HD22 LEU 14 -19.881 6.999 4.769 126 HD23 LEU 14 HD23 LEU 14 -18.956 5.503 4.637 127 HN1 NH2 15 HN1 NH2 15 -22.380 3.907 1.438 128 HN2 NH2 15 HN2 NH2 15 -22.328 3.725 -0.283 Start of MODEL 11 1 H1 ACE 1 H1 ACE 1 -0.244 6.767 12.199 2 H2 ACE 1 H2 ACE 1 -1.854 6.010 12.170 3 H3 ACE 1 H3 ACE 1 -0.432 5.061 12.666 4 H LEU 2 H LEU 2 -2.007 6.701 10.007 5 HA LEU 2 HA LEU 2 -2.080 6.249 7.776 6 HB2 LEU 2 HB2 LEU 2 0.087 7.341 7.869 7 HB3 LEU 2 HB3 LEU 2 0.864 5.807 8.255 8 HG LEU 2 HG LEU 2 -0.221 5.124 5.921 9 HD11 LEU 2 HD11 LEU 2 0.257 8.088 5.661 10 HD12 LEU 2 HD12 LEU 2 -1.307 7.279 5.570 11 HD13 LEU 2 HD13 LEU 2 -0.083 6.973 4.338 12 HD21 LEU 2 HD21 LEU 2 2.337 5.945 6.860 13 HD22 LEU 2 HD22 LEU 2 2.117 6.556 5.221 14 HD23 LEU 2 HD23 LEU 2 1.946 4.831 5.549 15 HA PRO 3 HA PRO 3 -2.183 1.663 8.551 16 HB2 PRO 3 HB2 PRO 3 -4.808 1.375 7.924 17 HB3 PRO 3 HB3 PRO 3 -4.248 1.788 9.549 18 HG2 PRO 3 HG2 PRO 3 -5.321 3.577 7.403 19 HG3 PRO 3 HG3 PRO 3 -5.671 3.583 9.141 20 HD2 PRO 3 HD2 PRO 3 -3.940 5.324 7.998 21 HD3 PRO 3 HD3 PRO 3 -3.733 4.720 9.654 22 H GLY 4 H GLY 4 -3.558 3.659 5.970 23 HA2 GLY 4 HA2 GLY 4 -3.217 3.466 3.682 24 HA3 GLY 4 HA3 GLY 4 -2.294 1.999 3.973 25 H HIS 5 H HIS 5 -4.623 2.833 2.141 26 HA HIS 5 HA HIS 5 -6.363 1.767 1.133 27 HB2 HIS 5 HB2 HIS 5 -4.745 -0.301 2.172 28 HB3 HIS 5 HB3 HIS 5 -6.408 -0.733 2.560 29 HD1 HIS 5 HD1 HIS 5 -4.312 0.229 -0.454 30 HD2 HIS 5 HD2 HIS 5 -7.791 -1.836 0.493 31 HE1 HIS 5 HE1 HIS 5 -5.075 -0.826 -2.606 32 HN MK8 6 HNA MK8 6 -6.360 2.682 4.323 33 HB MK8 6 HB MK8 6 -7.358 2.944 6.921 34 HBA MK8 6 HBA MK8 6 -7.023 4.155 5.705 35 HD MK8 6 HD MK8 6 -10.531 3.204 6.881 36 HDA MK8 6 HDA MK8 6 -9.559 3.188 8.334 37 HE MK8 6 HE MK8 6 -10.767 5.015 9.251 38 HG MK8 6 HG MK8 6 -8.266 5.145 7.510 39 HGA MK8 6 HGA MK8 6 -9.219 5.214 6.051 40 HB1 MK8 6 HB1 MK8 6 -9.461 1.392 6.567 41 HB1A MK8 6 HB1A MK8 6 -9.356 0.588 5.024 42 HB1B MK8 6 HB1B MK8 6 -7.940 0.682 6.065 43 H LYS 7 H LYS 7 -8.130 4.480 3.460 44 HA LYS 7 HA LYS 7 -10.831 5.225 2.996 45 HB2 LYS 7 HB2 LYS 7 -8.280 6.305 2.471 46 HB3 LYS 7 HB3 LYS 7 -9.071 6.145 0.909 47 HG2 LYS 7 HG2 LYS 7 -11.033 7.363 1.875 48 HG3 LYS 7 HG3 LYS 7 -10.049 7.670 3.310 49 HD2 LYS 7 HD2 LYS 7 -8.669 9.135 2.216 50 HD3 LYS 7 HD3 LYS 7 -8.916 8.366 0.647 51 HE2 LYS 7 HE2 LYS 7 -10.966 9.431 0.316 52 HE3 LYS 7 HE3 LYS 7 -11.147 9.818 2.026 53 HZ1 LYS 7 HZ1 LYS 7 -10.531 11.719 0.539 54 HZ2 LYS 7 HZ2 LYS 7 -9.018 10.990 0.332 55 HZ3 LYS 7 HZ3 LYS 7 -9.512 11.490 1.872 56 H ARG 8 H ARG 8 -8.784 2.859 1.611 57 HA ARG 8 HA ARG 8 -10.087 2.721 -0.943 58 HB2 ARG 8 HB2 ARG 8 -8.123 0.956 0.501 59 HB3 ARG 8 HB3 ARG 8 -8.848 0.467 -1.025 60 HG2 ARG 8 HG2 ARG 8 -7.224 2.964 -0.581 61 HG3 ARG 8 HG3 ARG 8 -6.644 1.477 -1.332 62 HD2 ARG 8 HD2 ARG 8 -8.961 2.088 -2.726 63 HD3 ARG 8 HD3 ARG 8 -8.187 3.652 -2.468 64 HE ARG 8 HE ARG 8 -6.178 2.028 -3.353 65 HH11 ARG 8 HH11 ARG 8 -8.857 2.811 -6.223 66 HH12 ARG 8 HH12 ARG 8 -9.309 2.957 -4.557 67 HH21 ARG 8 HH21 ARG 8 -6.729 2.172 -6.783 68 HH22 ARG 8 HH22 ARG 8 -5.571 1.834 -5.543 69 H ILE 9 H ILE 9 -10.376 1.071 2.151 70 HA ILE 9 HA ILE 9 -12.434 -0.707 1.092 71 HB ILE 9 HB ILE 9 -11.261 -0.542 3.870 72 HG12 ILE 9 HG12 ILE 9 -10.784 -2.618 1.727 73 HG13 ILE 9 HG13 ILE 9 -9.701 -1.264 2.031 74 HG21 ILE 9 HG21 ILE 9 -13.535 -1.980 2.769 75 HG22 ILE 9 HG22 ILE 9 -12.357 -3.045 3.534 76 HG23 ILE 9 HG23 ILE 9 -13.067 -1.718 4.450 77 HD11 ILE 9 HD11 ILE 9 -8.745 -2.302 3.743 78 HD12 ILE 9 HD12 ILE 9 -10.300 -2.756 4.440 79 HD13 ILE 9 HD13 ILE 9 -9.571 -3.756 3.185 80 HN MK8 10 HNA MK8 10 -12.106 1.994 3.460 81 HB MK8 10 HB MK8 10 -12.755 4.317 3.667 82 HBA MK8 10 HBA MK8 10 -14.345 4.751 4.240 83 HD MK8 10 HD MK8 10 -11.410 5.317 5.496 84 HDA MK8 10 HDA MK8 10 -12.914 6.143 5.825 85 HE MK8 10 HE MK8 10 -12.591 6.079 8.151 86 HG MK8 10 HG MK8 10 -13.959 3.929 6.457 87 HGA MK8 10 HGA MK8 10 -12.480 3.108 5.983 88 HB1 MK8 10 HB1 MK8 10 -15.722 2.583 5.286 89 HB1A MK8 10 HB1A MK8 10 -15.456 1.036 4.478 90 HB1B MK8 10 HB1B MK8 10 -14.323 1.576 5.696 91 H TYR 11 H TYR 11 -13.355 3.259 1.501 92 HA TYR 11 HA TYR 11 -15.454 4.553 0.278 93 HB2 TYR 11 HB2 TYR 11 -13.211 4.507 -0.674 94 HB3 TYR 11 HB3 TYR 11 -13.363 2.787 -1.010 95 HD1 TYR 11 HD1 TYR 11 -14.491 2.007 -2.956 96 HD2 TYR 11 HD2 TYR 11 -14.588 6.140 -1.952 97 HE1 TYR 11 HE1 TYR 11 -15.424 2.518 -5.173 98 HE2 TYR 11 HE2 TYR 11 -15.524 6.663 -4.166 99 HH TYR 11 HH TYR 11 -16.028 5.859 -6.187 100 H SER 12 H SER 12 -14.919 1.118 0.659 101 HA SER 12 HA SER 12 -16.956 0.313 -1.185 102 HB2 SER 12 HB2 SER 12 -14.871 -0.974 0.050 103 HB3 SER 12 HB3 SER 12 -16.261 -1.596 0.940 104 HG SER 12 HG SER 12 -15.415 -2.342 -1.437 105 H LEU 13 H LEU 13 -16.748 0.173 2.374 106 HA LEU 13 HA LEU 13 -19.343 -0.638 2.888 107 HB2 LEU 13 HB2 LEU 13 -17.528 -0.493 4.557 108 HB3 LEU 13 HB3 LEU 13 -17.687 1.263 4.541 109 HG LEU 13 HG LEU 13 -20.203 0.611 5.186 110 HD11 LEU 13 HD11 LEU 13 -19.611 -1.821 5.124 111 HD12 LEU 13 HD12 LEU 13 -20.306 -1.266 6.645 112 HD13 LEU 13 HD13 LEU 13 -18.568 -1.538 6.518 113 HD21 LEU 13 HD21 LEU 13 -17.821 0.872 7.011 114 HD22 LEU 13 HD22 LEU 13 -19.493 0.918 7.569 115 HD23 LEU 13 HD23 LEU 13 -18.901 2.151 6.454 116 H LEU 14 H LEU 14 -18.095 2.694 2.728 117 HA LEU 14 HA LEU 14 -20.583 3.951 3.146 118 HB2 LEU 14 HB2 LEU 14 -17.883 4.740 2.339 119 HB3 LEU 14 HB3 LEU 14 -19.155 5.753 1.661 120 HG LEU 14 HG LEU 14 -18.190 6.647 3.755 121 HD11 LEU 14 HD11 LEU 14 -20.557 6.653 4.964 122 HD12 LEU 14 HD12 LEU 14 -21.059 5.996 3.407 123 HD13 LEU 14 HD13 LEU 14 -20.250 7.560 3.482 124 HD21 LEU 14 HD21 LEU 14 -18.466 3.978 4.615 125 HD22 LEU 14 HD22 LEU 14 -19.564 4.947 5.600 126 HD23 LEU 14 HD23 LEU 14 -17.849 5.356 5.527 127 HN1 NH2 15 HN1 NH2 15 -18.935 2.794 0.252 128 HN2 NH2 15 HN2 NH2 15 -20.216 3.134 -0.861 Start of MODEL 12 1 H1 ACE 1 H1 ACE 1 -6.509 13.188 0.630 2 H2 ACE 1 H2 ACE 1 -5.121 13.924 1.468 3 H3 ACE 1 H3 ACE 1 -5.584 14.490 -0.155 4 H LEU 2 H LEU 2 -3.647 12.433 1.628 5 HA LEU 2 HA LEU 2 -2.314 11.449 -0.690 6 HB2 LEU 2 HB2 LEU 2 -1.977 11.250 2.237 7 HB3 LEU 2 HB3 LEU 2 -1.280 9.944 1.282 8 HG LEU 2 HG LEU 2 0.032 11.615 0.017 9 HD11 LEU 2 HD11 LEU 2 -1.280 13.575 0.187 10 HD12 LEU 2 HD12 LEU 2 0.211 13.897 1.070 11 HD13 LEU 2 HD13 LEU 2 -1.271 13.517 1.949 12 HD21 LEU 2 HD21 LEU 2 1.569 11.025 1.506 13 HD22 LEU 2 HD22 LEU 2 0.352 10.849 2.772 14 HD23 LEU 2 HD23 LEU 2 1.095 12.421 2.474 15 HA PRO 3 HA PRO 3 -4.266 7.589 -1.418 16 HB2 PRO 3 HB2 PRO 3 -2.165 5.962 -1.972 17 HB3 PRO 3 HB3 PRO 3 -2.719 7.225 -3.079 18 HG2 PRO 3 HG2 PRO 3 -0.437 7.271 -1.143 19 HG3 PRO 3 HG3 PRO 3 -0.502 7.866 -2.812 20 HD2 PRO 3 HD2 PRO 3 -0.725 9.509 -0.671 21 HD3 PRO 3 HD3 PRO 3 -1.556 9.825 -2.207 22 H GLY 4 H GLY 4 -4.770 5.571 -0.519 23 HA2 GLY 4 HA2 GLY 4 -3.204 4.388 1.562 24 HA3 GLY 4 HA3 GLY 4 -4.587 5.261 2.206 25 H HIS 5 H HIS 5 -4.863 2.884 2.931 26 HA HIS 5 HA HIS 5 -6.516 1.508 0.913 27 HB2 HIS 5 HB2 HIS 5 -5.949 -0.606 2.173 28 HB3 HIS 5 HB3 HIS 5 -4.603 0.133 1.311 29 HD1 HIS 5 HD1 HIS 5 -2.920 1.564 2.866 30 HD2 HIS 5 HD2 HIS 5 -5.515 -1.019 4.831 31 HE1 HIS 5 HE1 HIS 5 -1.956 1.267 5.169 32 HN MK8 6 HNA MK8 6 -6.172 2.466 4.334 33 HB MK8 6 HB MK8 6 -6.996 2.619 6.943 34 HBA MK8 6 HBA MK8 6 -6.844 3.931 5.805 35 HD MK8 6 HD MK8 6 -10.269 2.778 7.055 36 HDA MK8 6 HDA MK8 6 -9.236 2.604 8.456 37 HE MK8 6 HE MK8 6 -10.416 4.306 9.619 38 HG MK8 6 HG MK8 6 -7.996 4.673 7.805 39 HGA MK8 6 HGA MK8 6 -9.005 4.869 6.393 40 HB1 MK8 6 HB1 MK8 6 -9.226 0.999 6.530 41 HB1A MK8 6 HB1A MK8 6 -9.000 0.297 4.947 42 HB1B MK8 6 HB1B MK8 6 -7.638 0.425 6.053 43 H LYS 7 H LYS 7 -8.035 4.283 3.599 44 HA LYS 7 HA LYS 7 -10.742 5.121 3.398 45 HB2 LYS 7 HB2 LYS 7 -8.522 6.456 3.048 46 HB3 LYS 7 HB3 LYS 7 -8.652 5.887 1.390 47 HG2 LYS 7 HG2 LYS 7 -11.078 6.838 1.562 48 HG3 LYS 7 HG3 LYS 7 -10.392 7.787 2.884 49 HD2 LYS 7 HD2 LYS 7 -8.696 7.775 0.520 50 HD3 LYS 7 HD3 LYS 7 -10.307 8.422 0.195 51 HE2 LYS 7 HE2 LYS 7 -8.716 10.169 0.879 52 HE3 LYS 7 HE3 LYS 7 -10.065 10.014 2.003 53 HZ1 LYS 7 HZ1 LYS 7 -7.821 8.365 2.697 54 HZ2 LYS 7 HZ2 LYS 7 -8.704 9.445 3.654 55 HZ3 LYS 7 HZ3 LYS 7 -7.442 10.014 2.681 56 H ARG 8 H ARG 8 -8.723 2.976 1.539 57 HA ARG 8 HA ARG 8 -10.322 2.917 -0.809 58 HB2 ARG 8 HB2 ARG 8 -7.889 2.134 -0.497 59 HB3 ARG 8 HB3 ARG 8 -8.587 0.647 0.132 60 HG2 ARG 8 HG2 ARG 8 -9.849 0.428 -2.015 61 HG3 ARG 8 HG3 ARG 8 -8.919 1.798 -2.625 62 HD2 ARG 8 HD2 ARG 8 -7.771 -0.805 -1.622 63 HD3 ARG 8 HD3 ARG 8 -7.953 -0.348 -3.316 64 HE ARG 8 HE ARG 8 -5.912 0.528 -1.494 65 HH11 ARG 8 HH11 ARG 8 -6.444 2.329 -5.028 66 HH12 ARG 8 HH12 ARG 8 -7.681 1.298 -4.392 67 HH21 ARG 8 HH21 ARG 8 -4.507 2.662 -3.852 68 HH22 ARG 8 HH22 ARG 8 -4.276 1.885 -2.322 69 H ILE 9 H ILE 9 -10.307 1.071 2.186 70 HA ILE 9 HA ILE 9 -12.391 -0.715 1.238 71 HB ILE 9 HB ILE 9 -11.199 -0.514 4.005 72 HG12 ILE 9 HG12 ILE 9 -9.499 -1.025 2.280 73 HG13 ILE 9 HG13 ILE 9 -9.770 -2.380 3.369 74 HG21 ILE 9 HG21 ILE 9 -13.030 -2.469 2.665 75 HG22 ILE 9 HG22 ILE 9 -12.012 -2.956 4.018 76 HG23 ILE 9 HG23 ILE 9 -13.203 -1.675 4.229 77 HD11 ILE 9 HD11 ILE 9 -11.203 -3.427 1.674 78 HD12 ILE 9 HD12 ILE 9 -10.860 -2.085 0.581 79 HD13 ILE 9 HD13 ILE 9 -9.559 -3.156 1.098 80 HN MK8 10 HNA MK8 10 -12.042 1.909 3.704 81 HB MK8 10 HB MK8 10 -12.682 4.195 4.085 82 HBA MK8 10 HBA MK8 10 -14.240 4.581 4.772 83 HD MK8 10 HD MK8 10 -11.219 4.989 5.945 84 HDA MK8 10 HDA MK8 10 -12.692 5.800 6.423 85 HE MK8 10 HE MK8 10 -12.289 5.466 8.720 86 HG MK8 10 HG MK8 10 -13.745 3.545 6.880 87 HGA MK8 10 HGA MK8 10 -12.302 2.764 6.257 88 HB1 MK8 10 HB1 MK8 10 -14.201 1.343 5.957 89 HB1A MK8 10 HB1A MK8 10 -15.638 2.322 5.616 90 HB1B MK8 10 HB1B MK8 10 -15.311 0.832 4.717 91 H TYR 11 H TYR 11 -13.337 3.326 1.880 92 HA TYR 11 HA TYR 11 -15.511 4.600 0.763 93 HB2 TYR 11 HB2 TYR 11 -13.317 4.808 -0.218 94 HB3 TYR 11 HB3 TYR 11 -13.277 3.092 -0.605 95 HD1 TYR 11 HD1 TYR 11 -14.517 6.368 -1.601 96 HD2 TYR 11 HD2 TYR 11 -14.639 2.200 -2.446 97 HE1 TYR 11 HE1 TYR 11 -15.483 6.851 -3.810 98 HE2 TYR 11 HE2 TYR 11 -15.605 2.671 -4.658 99 HH TYR 11 HH TYR 11 -15.762 4.464 -6.256 100 H SER 12 H SER 12 -14.748 1.179 0.818 101 HA SER 12 HA SER 12 -16.664 0.357 -1.101 102 HB2 SER 12 HB2 SER 12 -14.667 -0.973 -0.188 103 HB3 SER 12 HB3 SER 12 -15.698 -1.347 1.192 104 HG SER 12 HG SER 12 -17.183 -2.284 -0.259 105 H LEU 13 H LEU 13 -16.746 0.629 2.428 106 HA LEU 13 HA LEU 13 -19.240 -0.511 2.896 107 HB2 LEU 13 HB2 LEU 13 -17.369 1.165 4.325 108 HB3 LEU 13 HB3 LEU 13 -19.035 1.600 4.702 109 HG LEU 13 HG LEU 13 -18.219 0.034 6.338 110 HD11 LEU 13 HD11 LEU 13 -20.584 -0.136 5.207 111 HD12 LEU 13 HD12 LEU 13 -20.048 -1.337 6.382 112 HD13 LEU 13 HD13 LEU 13 -19.963 -1.694 4.657 113 HD21 LEU 13 HD21 LEU 13 -17.488 -1.617 3.938 114 HD22 LEU 13 HD22 LEU 13 -17.685 -2.327 5.540 115 HD23 LEU 13 HD23 LEU 13 -16.459 -1.089 5.269 116 H LEU 14 H LEU 14 -18.428 2.896 2.271 117 HA LEU 14 HA LEU 14 -21.119 3.799 2.325 118 HB2 LEU 14 HB2 LEU 14 -18.560 4.947 2.114 119 HB3 LEU 14 HB3 LEU 14 -19.452 5.457 0.680 120 HG LEU 14 HG LEU 14 -19.648 7.122 2.420 121 HD11 LEU 14 HD11 LEU 14 -21.588 6.585 0.914 122 HD12 LEU 14 HD12 LEU 14 -22.004 7.388 2.428 123 HD13 LEU 14 HD13 LEU 14 -22.269 5.654 2.247 124 HD21 LEU 14 HD21 LEU 14 -20.930 4.988 4.122 125 HD22 LEU 14 HD22 LEU 14 -20.632 6.670 4.563 126 HD23 LEU 14 HD23 LEU 14 -19.276 5.567 4.323 127 HN1 NH2 15 HN1 NH2 15 -22.511 2.784 0.963 128 HN2 NH2 15 HN2 NH2 15 -22.339 2.738 -0.759 Start of MODEL 13 1 H1 ACE 1 H1 ACE 1 2.886 8.042 -1.369 2 H2 ACE 1 H2 ACE 1 2.065 9.069 -2.570 3 H3 ACE 1 H3 ACE 1 1.444 8.977 -0.903 4 H LEU 2 H LEU 2 1.758 6.226 -0.544 5 HA LEU 2 HA LEU 2 0.713 4.554 -2.470 6 HB2 LEU 2 HB2 LEU 2 -0.273 3.302 -0.440 7 HB3 LEU 2 HB3 LEU 2 1.475 3.474 -0.581 8 HG LEU 2 HG LEU 2 0.231 5.613 0.969 9 HD11 LEU 2 HD11 LEU 2 -1.237 4.297 2.050 10 HD12 LEU 2 HD12 LEU 2 0.193 3.739 2.916 11 HD13 LEU 2 HD13 LEU 2 -0.431 2.808 1.555 12 HD21 LEU 2 HD21 LEU 2 2.037 4.550 2.586 13 HD22 LEU 2 HD22 LEU 2 2.497 5.566 1.219 14 HD23 LEU 2 HD23 LEU 2 2.590 3.808 1.084 15 HA PRO 3 HA PRO 3 -3.513 5.575 -3.066 16 HB2 PRO 3 HB2 PRO 3 -4.644 3.124 -3.363 17 HB3 PRO 3 HB3 PRO 3 -3.604 3.857 -4.589 18 HG2 PRO 3 HG2 PRO 3 -2.931 1.806 -2.515 19 HG3 PRO 3 HG3 PRO 3 -2.458 1.866 -4.222 20 HD2 PRO 3 HD2 PRO 3 -0.797 2.623 -2.224 21 HD3 PRO 3 HD3 PRO 3 -0.763 3.378 -3.830 22 H GLY 4 H GLY 4 -2.615 3.507 -0.430 23 HA2 GLY 4 HA2 GLY 4 -3.475 3.466 1.721 24 HA3 GLY 4 HA3 GLY 4 -4.724 4.592 1.206 25 H HIS 5 H HIS 5 -4.967 2.205 2.869 26 HA HIS 5 HA HIS 5 -6.818 0.657 1.176 27 HB2 HIS 5 HB2 HIS 5 -6.402 -1.206 2.881 28 HB3 HIS 5 HB3 HIS 5 -5.098 -0.853 1.751 29 HD1 HIS 5 HD1 HIS 5 -2.868 -0.466 2.769 30 HD2 HIS 5 HD2 HIS 5 -5.943 0.067 5.511 31 HE1 HIS 5 HE1 HIS 5 -1.737 -0.074 4.979 32 HN MK8 6 HNA MK8 6 -6.285 2.261 4.316 33 HB MK8 6 HB MK8 6 -6.997 2.951 6.892 34 HBA MK8 6 HBA MK8 6 -6.836 4.035 5.539 35 HD MK8 6 HD MK8 6 -10.285 3.288 6.994 36 HDA MK8 6 HDA MK8 6 -9.242 3.247 8.403 37 HE MK8 6 HE MK8 6 -10.342 5.158 9.307 38 HG MK8 6 HG MK8 6 -7.902 5.134 7.453 39 HGA MK8 6 HGA MK8 6 -8.922 5.175 6.034 40 HB1 MK8 6 HB1 MK8 6 -9.037 0.345 5.407 41 HB1A MK8 6 HB1A MK8 6 -7.895 0.815 6.656 42 HB1B MK8 6 HB1B MK8 6 -9.544 1.400 6.685 43 H LYS 7 H LYS 7 -7.967 4.086 3.389 44 HA LYS 7 HA LYS 7 -10.614 5.084 3.072 45 HB2 LYS 7 HB2 LYS 7 -8.108 5.987 2.413 46 HB3 LYS 7 HB3 LYS 7 -8.762 5.547 0.841 47 HG2 LYS 7 HG2 LYS 7 -10.512 7.086 1.009 48 HG3 LYS 7 HG3 LYS 7 -10.302 7.269 2.751 49 HD2 LYS 7 HD2 LYS 7 -8.173 8.069 0.782 50 HD3 LYS 7 HD3 LYS 7 -9.462 9.170 1.276 51 HE2 LYS 7 HE2 LYS 7 -8.212 9.722 3.030 52 HE3 LYS 7 HE3 LYS 7 -8.465 8.092 3.651 53 HZ1 LYS 7 HZ1 LYS 7 -6.493 7.543 2.070 54 HZ2 LYS 7 HZ2 LYS 7 -6.196 8.212 3.595 55 HZ3 LYS 7 HZ3 LYS 7 -6.151 9.194 2.218 56 H ARG 8 H ARG 8 -8.687 2.659 1.438 57 HA ARG 8 HA ARG 8 -10.341 2.379 -0.849 58 HB2 ARG 8 HB2 ARG 8 -7.939 1.564 -0.538 59 HB3 ARG 8 HB3 ARG 8 -8.628 0.204 0.339 60 HG2 ARG 8 HG2 ARG 8 -9.839 -0.509 -1.608 61 HG3 ARG 8 HG3 ARG 8 -9.330 0.929 -2.496 62 HD2 ARG 8 HD2 ARG 8 -7.170 0.171 -2.748 63 HD3 ARG 8 HD3 ARG 8 -7.261 -0.875 -1.332 64 HE ARG 8 HE ARG 8 -9.020 -2.014 -3.027 65 HH11 ARG 8 HH11 ARG 8 -5.328 -2.192 -4.567 66 HH12 ARG 8 HH12 ARG 8 -5.712 -0.986 -3.384 67 HH21 ARG 8 HH21 ARG 8 -6.930 -3.682 -5.250 68 HH22 ARG 8 HH22 ARG 8 -8.526 -3.606 -4.586 69 H ILE 9 H ILE 9 -10.340 0.911 2.344 70 HA ILE 9 HA ILE 9 -12.480 -0.920 1.643 71 HB ILE 9 HB ILE 9 -11.172 -0.399 4.316 72 HG12 ILE 9 HG12 ILE 9 -10.804 -2.811 2.548 73 HG13 ILE 9 HG13 ILE 9 -9.776 -1.390 2.398 74 HG21 ILE 9 HG21 ILE 9 -13.519 -1.902 3.562 75 HG22 ILE 9 HG22 ILE 9 -12.298 -2.942 4.291 76 HG23 ILE 9 HG23 ILE 9 -12.889 -1.529 5.165 77 HD11 ILE 9 HD11 ILE 9 -9.755 -1.966 5.107 78 HD12 ILE 9 HD12 ILE 9 -9.683 -3.540 4.314 79 HD13 ILE 9 HD13 ILE 9 -8.480 -2.308 3.938 80 HN MK8 10 HNA MK8 10 -12.066 2.008 3.744 81 HB MK8 10 HB MK8 10 -12.645 4.317 3.866 82 HBA MK8 10 HBA MK8 10 -14.196 4.833 4.476 83 HD MK8 10 HD MK8 10 -11.179 5.291 5.578 84 HDA MK8 10 HDA MK8 10 -12.624 6.203 5.943 85 HE MK8 10 HE MK8 10 -12.198 6.211 8.254 86 HG MK8 10 HG MK8 10 -13.751 4.075 6.707 87 HGA MK8 10 HGA MK8 10 -12.335 3.167 6.213 88 HB1 MK8 10 HB1 MK8 10 -15.656 2.791 5.581 89 HB1A MK8 10 HB1A MK8 10 -15.491 1.205 4.831 90 HB1B MK8 10 HB1B MK8 10 -14.311 1.724 6.021 91 H TYR 11 H TYR 11 -13.291 3.255 1.767 92 HA TYR 11 HA TYR 11 -15.435 4.443 0.507 93 HB2 TYR 11 HB2 TYR 11 -13.211 4.488 -0.457 94 HB3 TYR 11 HB3 TYR 11 -13.242 2.745 -0.699 95 HD1 TYR 11 HD1 TYR 11 -14.917 5.898 -1.738 96 HD2 TYR 11 HD2 TYR 11 -14.070 1.839 -2.695 97 HE1 TYR 11 HE1 TYR 11 -15.865 6.235 -3.983 98 HE2 TYR 11 HE2 TYR 11 -15.014 2.166 -4.942 99 HH TYR 11 HH TYR 11 -15.787 5.278 -6.177 100 H SER 12 H SER 12 -14.750 1.040 0.958 101 HA SER 12 HA SER 12 -16.585 -0.008 -0.898 102 HB2 SER 12 HB2 SER 12 -14.732 -1.077 0.826 103 HB3 SER 12 HB3 SER 12 -16.254 -1.588 1.554 104 HG SER 12 HG SER 12 -15.255 -2.963 -0.165 105 H LEU 13 H LEU 13 -16.927 0.802 2.535 106 HA LEU 13 HA LEU 13 -19.627 -0.066 2.736 107 HB2 LEU 13 HB2 LEU 13 -17.654 0.801 4.487 108 HB3 LEU 13 HB3 LEU 13 -18.906 2.036 4.596 109 HG LEU 13 HG LEU 13 -19.151 0.314 6.322 110 HD11 LEU 13 HD11 LEU 13 -21.383 0.465 6.246 111 HD12 LEU 13 HD12 LEU 13 -21.481 -0.307 4.662 112 HD13 LEU 13 HD13 LEU 13 -21.111 1.414 4.784 113 HD21 LEU 13 HD21 LEU 13 -19.767 -1.617 4.098 114 HD22 LEU 13 HD22 LEU 13 -19.623 -1.951 5.824 115 HD23 LEU 13 HD23 LEU 13 -18.192 -1.523 4.885 116 H LEU 14 H LEU 14 -18.112 3.105 2.255 117 HA LEU 14 HA LEU 14 -20.361 4.714 2.350 118 HB2 LEU 14 HB2 LEU 14 -17.886 5.336 2.074 119 HB3 LEU 14 HB3 LEU 14 -18.170 5.143 0.345 120 HG LEU 14 HG LEU 14 -20.183 6.862 1.376 121 HD11 LEU 14 HD11 LEU 14 -17.512 7.243 2.569 122 HD12 LEU 14 HD12 LEU 14 -19.101 7.727 3.158 123 HD13 LEU 14 HD13 LEU 14 -18.294 8.684 1.917 124 HD21 LEU 14 HD21 LEU 14 -17.886 7.936 -0.153 125 HD22 LEU 14 HD22 LEU 14 -19.619 8.116 -0.428 126 HD23 LEU 14 HD23 LEU 14 -18.802 6.623 -0.892 127 HN1 NH2 15 HN1 NH2 15 -18.973 3.005 -0.461 128 HN2 NH2 15 HN2 NH2 15 -20.387 3.110 -1.456 Start of MODEL 14 1 H1 ACE 1 H1 ACE 1 4.073 4.980 -0.961 2 H2 ACE 1 H2 ACE 1 3.832 6.605 -1.648 3 H3 ACE 1 H3 ACE 1 5.243 6.276 -0.612 4 H LEU 2 H LEU 2 1.735 6.431 -0.685 5 HA LEU 2 HA LEU 2 1.781 7.196 2.158 6 HB2 LEU 2 HB2 LEU 2 -0.567 8.157 1.409 7 HB3 LEU 2 HB3 LEU 2 0.929 9.069 1.212 8 HG LEU 2 HG LEU 2 1.018 8.360 -1.149 9 HD11 LEU 2 HD11 LEU 2 -1.269 6.730 -0.283 10 HD12 LEU 2 HD12 LEU 2 -0.094 6.453 -1.568 11 HD13 LEU 2 HD13 LEU 2 -1.458 7.537 -1.840 12 HD21 LEU 2 HD21 LEU 2 -0.615 9.877 -1.932 13 HD22 LEU 2 HD22 LEU 2 -0.123 10.468 -0.345 14 HD23 LEU 2 HD23 LEU 2 -1.649 9.604 -0.530 15 HA PRO 3 HA PRO 3 -0.849 3.861 3.252 16 HB2 PRO 3 HB2 PRO 3 -2.521 5.000 5.062 17 HB3 PRO 3 HB3 PRO 3 -0.820 4.664 5.403 18 HG2 PRO 3 HG2 PRO 3 -2.117 7.239 4.599 19 HG3 PRO 3 HG3 PRO 3 -0.875 6.949 5.831 20 HD2 PRO 3 HD2 PRO 3 -0.290 7.918 3.371 21 HD3 PRO 3 HD3 PRO 3 0.828 6.877 4.279 22 H GLY 4 H GLY 4 -1.781 3.871 1.026 23 HA2 GLY 4 HA2 GLY 4 -4.509 4.978 0.936 24 HA3 GLY 4 HA3 GLY 4 -3.558 4.504 -0.465 25 H HIS 5 H HIS 5 -5.732 3.465 2.004 26 HA HIS 5 HA HIS 5 -6.644 1.248 0.572 27 HB2 HIS 5 HB2 HIS 5 -5.787 -0.553 2.164 28 HB3 HIS 5 HB3 HIS 5 -4.628 0.086 1.003 29 HD1 HIS 5 HD1 HIS 5 -2.468 0.860 1.947 30 HD2 HIS 5 HD2 HIS 5 -5.453 0.678 4.831 31 HE1 HIS 5 HE1 HIS 5 -1.328 1.377 4.128 32 HN MK8 6 HNA MK8 6 -6.110 2.653 3.826 33 HB MK8 6 HB MK8 6 -6.556 3.205 6.246 34 HBA MK8 6 HBA MK8 6 -7.221 4.504 5.297 35 HD MK8 6 HD MK8 6 -9.430 5.507 8.034 36 HDA MK8 6 HDA MK8 6 -8.015 5.992 7.134 37 HE MK8 6 HE MK8 6 -9.294 6.440 5.208 38 HG MK8 6 HG MK8 6 -9.395 3.291 6.907 39 HGA MK8 6 HGA MK8 6 -8.005 3.592 7.918 40 HB1 MK8 6 HB1 MK8 6 -7.439 0.864 6.101 41 HB1A MK8 6 HB1A MK8 6 -9.144 1.296 6.250 42 HB1B MK8 6 HB1B MK8 6 -8.596 0.419 4.859 43 H LYS 7 H LYS 7 -8.004 4.367 3.229 44 HA LYS 7 HA LYS 7 -10.743 5.134 3.143 45 HB2 LYS 7 HB2 LYS 7 -8.871 6.717 2.794 46 HB3 LYS 7 HB3 LYS 7 -8.489 5.905 1.281 47 HG2 LYS 7 HG2 LYS 7 -11.270 6.768 1.474 48 HG3 LYS 7 HG3 LYS 7 -10.102 8.089 1.549 49 HD2 LYS 7 HD2 LYS 7 -9.894 5.960 -0.552 50 HD3 LYS 7 HD3 LYS 7 -10.976 7.338 -0.761 51 HE2 LYS 7 HE2 LYS 7 -8.012 7.510 -0.221 52 HE3 LYS 7 HE3 LYS 7 -8.771 7.696 -1.802 53 HZ1 LYS 7 HZ1 LYS 7 -8.542 9.860 -1.106 54 HZ2 LYS 7 HZ2 LYS 7 -8.851 9.504 0.517 55 HZ3 LYS 7 HZ3 LYS 7 -10.121 9.527 -0.600 56 H ARG 8 H ARG 8 -8.763 2.981 1.277 57 HA ARG 8 HA ARG 8 -10.451 2.860 -1.019 58 HB2 ARG 8 HB2 ARG 8 -7.944 2.122 -0.670 59 HB3 ARG 8 HB3 ARG 8 -8.679 0.585 -0.237 60 HG2 ARG 8 HG2 ARG 8 -9.071 0.075 -2.360 61 HG3 ARG 8 HG3 ARG 8 -9.793 1.652 -2.683 62 HD2 ARG 8 HD2 ARG 8 -6.865 1.627 -2.356 63 HD3 ARG 8 HD3 ARG 8 -7.480 0.791 -3.782 64 HE ARG 8 HE ARG 8 -7.451 3.621 -3.312 65 HH11 ARG 8 HH11 ARG 8 -9.643 2.051 -6.272 66 HH12 ARG 8 HH12 ARG 8 -9.044 1.030 -5.006 67 HH21 ARG 8 HH21 ARG 8 -9.182 4.295 -6.251 68 HH22 ARG 8 HH22 ARG 8 -8.234 4.975 -4.972 69 H ILE 9 H ILE 9 -10.241 1.078 2.002 70 HA ILE 9 HA ILE 9 -12.304 -0.796 1.163 71 HB ILE 9 HB ILE 9 -10.870 -0.545 3.811 72 HG12 ILE 9 HG12 ILE 9 -10.392 -2.907 2.143 73 HG13 ILE 9 HG13 ILE 9 -9.847 -1.405 1.403 74 HG21 ILE 9 HG21 ILE 9 -11.759 -2.842 4.193 75 HG22 ILE 9 HG22 ILE 9 -12.995 -1.586 4.154 76 HG23 ILE 9 HG23 ILE 9 -12.764 -2.637 2.758 77 HD11 ILE 9 HD11 ILE 9 -8.047 -1.393 2.682 78 HD12 ILE 9 HD12 ILE 9 -9.036 -1.469 4.142 79 HD13 ILE 9 HD13 ILE 9 -8.538 -2.956 3.335 80 HN MK8 10 HNA MK8 10 -11.917 1.870 3.578 81 HB MK8 10 HB MK8 10 -12.657 4.166 4.031 82 HBA MK8 10 HBA MK8 10 -14.135 4.396 4.937 83 HD MK8 10 HD MK8 10 -12.863 5.432 6.986 84 HDA MK8 10 HDA MK8 10 -11.507 4.553 7.652 85 HE MK8 10 HE MK8 10 -11.608 6.046 4.950 86 HG MK8 10 HG MK8 10 -13.259 3.065 6.842 87 HGA MK8 10 HGA MK8 10 -11.767 2.758 5.999 88 HB1 MK8 10 HB1 MK8 10 -15.387 2.223 5.721 89 HB1A MK8 10 HB1A MK8 10 -15.297 0.792 4.701 90 HB1B MK8 10 HB1B MK8 10 -14.019 1.104 5.864 91 H TYR 11 H TYR 11 -13.328 3.212 1.810 92 HA TYR 11 HA TYR 11 -15.568 4.457 0.808 93 HB2 TYR 11 HB2 TYR 11 -13.476 4.687 -0.333 94 HB3 TYR 11 HB3 TYR 11 -13.383 2.957 -0.638 95 HD1 TYR 11 HD1 TYR 11 -15.132 6.073 -1.568 96 HD2 TYR 11 HD2 TYR 11 -14.476 1.977 -2.515 97 HE1 TYR 11 HE1 TYR 11 -16.231 6.406 -3.743 98 HE2 TYR 11 HE2 TYR 11 -15.572 2.300 -4.693 99 HH TYR 11 HH TYR 11 -17.044 3.753 -5.816 100 H SER 12 H SER 12 -14.779 1.037 0.827 101 HA SER 12 HA SER 12 -16.689 0.105 -0.981 102 HB2 SER 12 HB2 SER 12 -14.767 -1.142 0.298 103 HB3 SER 12 HB3 SER 12 -16.029 -1.468 1.486 104 HG SER 12 HG SER 12 -16.186 -3.134 0.104 105 H LEU 13 H LEU 13 -16.931 0.404 2.562 106 HA LEU 13 HA LEU 13 -19.628 -0.395 2.729 107 HB2 LEU 13 HB2 LEU 13 -17.587 0.415 4.500 108 HB3 LEU 13 HB3 LEU 13 -18.977 1.454 4.811 109 HG LEU 13 HG LEU 13 -19.082 -0.391 6.317 110 HD11 LEU 13 HD11 LEU 13 -21.049 -1.352 4.328 111 HD12 LEU 13 HD12 LEU 13 -21.138 0.350 4.786 112 HD13 LEU 13 HD13 LEU 13 -21.266 -0.904 6.020 113 HD21 LEU 13 HD21 LEU 13 -19.307 -2.459 4.220 114 HD22 LEU 13 HD22 LEU 13 -18.603 -2.548 5.835 115 HD23 LEU 13 HD23 LEU 13 -17.694 -1.810 4.517 116 H LEU 14 H LEU 14 -18.148 2.841 2.714 117 HA LEU 14 HA LEU 14 -20.573 4.274 2.835 118 HB2 LEU 14 HB2 LEU 14 -17.833 4.867 2.749 119 HB3 LEU 14 HB3 LEU 14 -18.550 5.700 1.373 120 HG LEU 14 HG LEU 14 -19.676 5.990 4.140 121 HD11 LEU 14 HD11 LEU 14 -17.912 8.119 3.148 122 HD12 LEU 14 HD12 LEU 14 -17.097 6.633 3.632 123 HD13 LEU 14 HD13 LEU 14 -18.129 7.486 4.780 124 HD21 LEU 14 HD21 LEU 14 -20.278 7.013 1.525 125 HD22 LEU 14 HD22 LEU 14 -19.869 8.336 2.619 126 HD23 LEU 14 HD23 LEU 14 -21.165 7.213 3.036 127 HN1 NH2 15 HN1 NH2 15 -22.125 4.523 1.369 128 HN2 NH2 15 HN2 NH2 15 -21.946 4.347 -0.344 Start of MODEL 15 1 H1 ACE 1 H1 ACE 1 -10.465 10.367 -1.370 2 H2 ACE 1 H2 ACE 1 -10.147 10.308 0.381 3 H3 ACE 1 H3 ACE 1 -10.178 11.874 -0.466 4 H LEU 2 H LEU 2 -8.090 10.776 1.147 5 HA LEU 2 HA LEU 2 -5.891 11.272 -0.607 6 HB2 LEU 2 HB2 LEU 2 -6.296 10.833 2.275 7 HB3 LEU 2 HB3 LEU 2 -4.722 10.350 1.649 8 HG LEU 2 HG LEU 2 -4.917 12.829 0.596 9 HD11 LEU 2 HD11 LEU 2 -5.982 13.332 3.319 10 HD12 LEU 2 HD12 LEU 2 -7.127 12.911 2.046 11 HD13 LEU 2 HD13 LEU 2 -6.081 14.319 1.861 12 HD21 LEU 2 HD21 LEU 2 -3.816 13.337 3.060 13 HD22 LEU 2 HD22 LEU 2 -2.963 12.669 1.669 14 HD23 LEU 2 HD23 LEU 2 -3.625 11.591 2.898 15 HA PRO 3 HA PRO 3 -4.678 7.233 -1.815 16 HB2 PRO 3 HB2 PRO 3 -1.972 7.353 -1.634 17 HB3 PRO 3 HB3 PRO 3 -2.889 8.193 -2.891 18 HG2 PRO 3 HG2 PRO 3 -1.759 9.265 -0.335 19 HG3 PRO 3 HG3 PRO 3 -1.748 9.989 -1.953 20 HD2 PRO 3 HD2 PRO 3 -3.508 10.735 -0.036 21 HD3 PRO 3 HD3 PRO 3 -3.914 10.753 -1.764 22 H GLY 4 H GLY 4 -5.267 5.636 -0.443 23 HA2 GLY 4 HA2 GLY 4 -3.321 4.616 1.401 24 HA3 GLY 4 HA3 GLY 4 -4.708 5.319 2.218 25 H HIS 5 H HIS 5 -4.822 3.029 3.005 26 HA HIS 5 HA HIS 5 -6.295 1.353 1.080 27 HB2 HIS 5 HB2 HIS 5 -5.544 -0.599 2.310 28 HB3 HIS 5 HB3 HIS 5 -4.149 0.370 1.844 29 HD1 HIS 5 HD1 HIS 5 -2.805 1.495 3.731 30 HD2 HIS 5 HD2 HIS 5 -6.044 -0.735 5.068 31 HE1 HIS 5 HE1 HIS 5 -2.484 1.269 6.214 32 HN MK8 6 HNA MK8 6 -6.210 2.663 4.380 33 HB MK8 6 HB MK8 6 -7.068 2.805 6.978 34 HBA MK8 6 HBA MK8 6 -6.926 4.076 5.798 35 HD MK8 6 HD MK8 6 -10.322 2.873 7.037 36 HDA MK8 6 HDA MK8 6 -9.312 2.793 8.466 37 HE MK8 6 HE MK8 6 -10.576 4.507 9.528 38 HG MK8 6 HG MK8 6 -8.126 4.864 7.748 39 HGA MK8 6 HGA MK8 6 -9.124 4.980 6.320 40 HB1 MK8 6 HB1 MK8 6 -7.668 0.581 6.217 41 HB1A MK8 6 HB1A MK8 6 -9.297 1.118 6.558 42 HB1B MK8 6 HB1B MK8 6 -8.955 0.345 5.038 43 H LYS 7 H LYS 7 -8.097 4.427 3.742 44 HA LYS 7 HA LYS 7 -10.829 5.085 3.330 45 HB2 LYS 7 HB2 LYS 7 -8.206 6.153 2.485 46 HB3 LYS 7 HB3 LYS 7 -9.553 6.515 1.413 47 HG2 LYS 7 HG2 LYS 7 -9.861 6.994 4.337 48 HG3 LYS 7 HG3 LYS 7 -8.920 8.131 3.368 49 HD2 LYS 7 HD2 LYS 7 -10.750 8.966 2.367 50 HD3 LYS 7 HD3 LYS 7 -11.484 7.374 2.170 51 HE2 LYS 7 HE2 LYS 7 -12.783 7.675 3.954 52 HE3 LYS 7 HE3 LYS 7 -11.408 8.148 4.950 53 HZ1 LYS 7 HZ1 LYS 7 -13.120 9.872 3.263 54 HZ2 LYS 7 HZ2 LYS 7 -11.611 10.386 3.822 55 HZ3 LYS 7 HZ3 LYS 7 -12.830 9.989 4.925 56 H ARG 8 H ARG 8 -8.791 2.835 1.854 57 HA ARG 8 HA ARG 8 -10.006 2.928 -0.763 58 HB2 ARG 8 HB2 ARG 8 -7.644 2.224 -0.401 59 HB3 ARG 8 HB3 ARG 8 -8.234 0.798 0.443 60 HG2 ARG 8 HG2 ARG 8 -9.161 -0.108 -1.518 61 HG3 ARG 8 HG3 ARG 8 -9.016 1.422 -2.386 62 HD2 ARG 8 HD2 ARG 8 -6.668 1.227 -2.533 63 HD3 ARG 8 HD3 ARG 8 -6.626 -0.071 -1.339 64 HE ARG 8 HE ARG 8 -8.137 -1.080 -3.367 65 HH11 ARG 8 HH11 ARG 8 -4.316 -0.611 -4.467 66 HH12 ARG 8 HH12 ARG 8 -4.955 0.318 -3.150 67 HH21 ARG 8 HH21 ARG 8 -5.654 -2.102 -5.575 68 HH22 ARG 8 HH22 ARG 8 -7.306 -2.308 -5.100 69 H ILE 9 H ILE 9 -10.307 1.012 2.170 70 HA ILE 9 HA ILE 9 -12.340 -0.676 0.920 71 HB ILE 9 HB ILE 9 -11.282 -0.874 3.737 72 HG12 ILE 9 HG12 ILE 9 -9.412 -1.099 2.196 73 HG13 ILE 9 HG13 ILE 9 -9.815 -2.673 2.874 74 HG21 ILE 9 HG21 ILE 9 -13.009 -2.291 3.878 75 HG22 ILE 9 HG22 ILE 9 -13.217 -2.359 2.129 76 HG23 ILE 9 HG23 ILE 9 -12.009 -3.376 2.914 77 HD11 ILE 9 HD11 ILE 9 -9.425 -3.079 0.615 78 HD12 ILE 9 HD12 ILE 9 -11.184 -3.033 0.751 79 HD13 ILE 9 HD13 ILE 9 -10.312 -1.641 0.109 80 HN MK8 10 HNA MK8 10 -12.007 1.778 3.543 81 HB MK8 10 HB MK8 10 -12.692 4.036 3.966 82 HBA MK8 10 HBA MK8 10 -14.269 4.399 4.619 83 HD MK8 10 HD MK8 10 -11.343 4.974 5.813 84 HDA MK8 10 HDA MK8 10 -12.873 5.710 6.228 85 HE MK8 10 HE MK8 10 -12.491 5.524 8.539 86 HG MK8 10 HG MK8 10 -13.796 3.408 6.754 87 HGA MK8 10 HGA MK8 10 -12.298 2.692 6.175 88 HB1 MK8 10 HB1 MK8 10 -15.308 0.644 4.586 89 HB1A MK8 10 HB1A MK8 10 -14.148 1.113 5.811 90 HB1B MK8 10 HB1B MK8 10 -15.584 2.111 5.528 91 H TYR 11 H TYR 11 -13.355 3.159 1.752 92 HA TYR 11 HA TYR 11 -15.540 4.491 0.733 93 HB2 TYR 11 HB2 TYR 11 -13.227 4.466 -0.236 94 HB3 TYR 11 HB3 TYR 11 -13.582 2.882 -0.917 95 HD1 TYR 11 HD1 TYR 11 -14.112 2.890 -3.153 96 HD2 TYR 11 HD2 TYR 11 -15.251 6.232 -0.781 97 HE1 TYR 11 HE1 TYR 11 -15.089 3.960 -5.141 98 HE2 TYR 11 HE2 TYR 11 -16.233 7.311 -2.760 99 HH TYR 11 HH TYR 11 -16.414 5.641 -5.862 100 H SER 12 H SER 12 -14.917 1.061 0.836 101 HA SER 12 HA SER 12 -16.853 0.259 -1.068 102 HB2 SER 12 HB2 SER 12 -14.913 -1.106 -0.023 103 HB3 SER 12 HB3 SER 12 -16.049 -1.434 1.286 104 HG SER 12 HG SER 12 -16.522 -3.033 -0.048 105 H LEU 13 H LEU 13 -16.951 0.465 2.481 106 HA LEU 13 HA LEU 13 -19.570 -0.432 2.835 107 HB2 LEU 13 HB2 LEU 13 -17.517 0.725 4.425 108 HB3 LEU 13 HB3 LEU 13 -19.021 1.581 4.761 109 HG LEU 13 HG LEU 13 -19.000 -1.403 4.822 110 HD11 LEU 13 HD11 LEU 13 -18.555 -0.971 7.377 111 HD12 LEU 13 HD12 LEU 13 -17.667 0.421 6.760 112 HD13 LEU 13 HD13 LEU 13 -17.223 -1.207 6.246 113 HD21 LEU 13 HD21 LEU 13 -20.490 -0.483 6.903 114 HD22 LEU 13 HD22 LEU 13 -21.121 -0.843 5.295 115 HD23 LEU 13 HD23 LEU 13 -20.693 0.814 5.725 116 H LEU 14 H LEU 14 -18.318 2.829 2.263 117 HA LEU 14 HA LEU 14 -20.877 4.088 2.459 118 HB2 LEU 14 HB2 LEU 14 -18.120 4.884 1.864 119 HB3 LEU 14 HB3 LEU 14 -19.346 5.825 1.016 120 HG LEU 14 HG LEU 14 -19.614 5.451 3.961 121 HD11 LEU 14 HD11 LEU 14 -17.866 6.708 4.546 122 HD12 LEU 14 HD12 LEU 14 -18.116 7.834 3.213 123 HD13 LEU 14 HD13 LEU 14 -17.222 6.336 2.947 124 HD21 LEU 14 HD21 LEU 14 -20.033 8.039 2.617 125 HD22 LEU 14 HD22 LEU 14 -21.017 7.210 3.824 126 HD23 LEU 14 HD23 LEU 14 -21.114 6.734 2.127 127 HN1 NH2 15 HN1 NH2 15 -22.213 4.878 0.824 128 HN2 NH2 15 HN2 NH2 15 -22.123 4.313 -0.810 Start of MODEL 16 1 H1 ACE 1 H1 ACE 1 -8.075 8.619 8.149 2 H2 ACE 1 H2 ACE 1 -8.041 10.398 8.199 3 H3 ACE 1 H3 ACE 1 -8.802 9.561 6.824 4 H LEU 2 H LEU 2 -5.843 8.583 8.381 5 HA LEU 2 HA LEU 2 -3.947 9.874 6.849 6 HB2 LEU 2 HB2 LEU 2 -2.413 8.366 7.662 7 HB3 LEU 2 HB3 LEU 2 -3.707 8.247 8.849 8 HG LEU 2 HG LEU 2 -4.389 6.270 7.101 9 HD11 LEU 2 HD11 LEU 2 -1.994 6.871 6.120 10 HD12 LEU 2 HD12 LEU 2 -2.605 5.218 6.174 11 HD13 LEU 2 HD13 LEU 2 -1.483 5.783 7.411 12 HD21 LEU 2 HD21 LEU 2 -3.139 6.482 9.734 13 HD22 LEU 2 HD22 LEU 2 -2.819 4.954 8.914 14 HD23 LEU 2 HD23 LEU 2 -4.482 5.477 9.191 15 HA PRO 3 HA PRO 3 -4.166 8.270 2.769 16 HB2 PRO 3 HB2 PRO 3 -1.547 8.279 2.054 17 HB3 PRO 3 HB3 PRO 3 -2.503 9.757 2.220 18 HG2 PRO 3 HG2 PRO 3 -0.577 8.516 4.150 19 HG3 PRO 3 HG3 PRO 3 -0.772 10.221 3.705 20 HD2 PRO 3 HD2 PRO 3 -1.797 9.186 5.987 21 HD3 PRO 3 HD3 PRO 3 -2.582 10.511 5.102 22 H GLY 4 H GLY 4 -4.563 6.239 2.170 23 HA2 GLY 4 HA2 GLY 4 -2.716 4.215 1.874 24 HA3 GLY 4 HA3 GLY 4 -3.378 4.000 3.487 25 H HIS 5 H HIS 5 -4.345 2.032 2.974 26 HA HIS 5 HA HIS 5 -6.415 2.053 0.902 27 HB2 HIS 5 HB2 HIS 5 -4.574 0.102 1.786 28 HB3 HIS 5 HB3 HIS 5 -6.172 -0.477 2.249 29 HD1 HIS 5 HD1 HIS 5 -4.343 0.747 -0.843 30 HD2 HIS 5 HD2 HIS 5 -7.564 -1.646 0.228 31 HE1 HIS 5 HE1 HIS 5 -5.134 -0.312 -2.983 32 HN MK8 6 HNA MK8 6 -6.210 2.792 4.143 33 HB MK8 6 HB MK8 6 -6.968 2.975 6.782 34 HBA MK8 6 HBA MK8 6 -6.922 4.229 5.575 35 HD MK8 6 HD MK8 6 -10.248 2.945 6.943 36 HDA MK8 6 HDA MK8 6 -9.186 2.889 8.333 37 HE MK8 6 HE MK8 6 -10.450 4.569 9.446 38 HG MK8 6 HG MK8 6 -8.079 5.001 7.565 39 HGA MK8 6 HGA MK8 6 -9.121 5.065 6.166 40 HB1 MK8 6 HB1 MK8 6 -9.135 1.209 6.494 41 HB1A MK8 6 HB1A MK8 6 -8.891 0.440 4.946 42 HB1B MK8 6 HB1B MK8 6 -7.526 0.687 6.030 43 H LYS 7 H LYS 7 -8.159 4.456 3.467 44 HA LYS 7 HA LYS 7 -10.917 5.077 3.222 45 HB2 LYS 7 HB2 LYS 7 -8.777 6.559 2.868 46 HB3 LYS 7 HB3 LYS 7 -8.895 5.985 1.208 47 HG2 LYS 7 HG2 LYS 7 -10.006 8.080 1.332 48 HG3 LYS 7 HG3 LYS 7 -11.243 6.832 1.164 49 HD2 LYS 7 HD2 LYS 7 -11.815 6.968 3.466 50 HD3 LYS 7 HD3 LYS 7 -10.398 7.958 3.826 51 HE2 LYS 7 HE2 LYS 7 -11.446 9.621 2.135 52 HE3 LYS 7 HE3 LYS 7 -12.930 8.712 2.415 53 HZ1 LYS 7 HZ1 LYS 7 -12.533 10.731 3.862 54 HZ2 LYS 7 HZ2 LYS 7 -11.335 9.827 4.641 55 HZ3 LYS 7 HZ3 LYS 7 -12.940 9.300 4.665 56 H ARG 8 H ARG 8 -8.763 2.995 1.483 57 HA ARG 8 HA ARG 8 -10.267 2.815 -0.923 58 HB2 ARG 8 HB2 ARG 8 -8.136 1.104 0.333 59 HB3 ARG 8 HB3 ARG 8 -8.939 0.618 -1.153 60 HG2 ARG 8 HG2 ARG 8 -7.865 3.360 -1.109 61 HG3 ARG 8 HG3 ARG 8 -6.678 2.056 -1.080 62 HD2 ARG 8 HD2 ARG 8 -7.430 1.180 -3.126 63 HD3 ARG 8 HD3 ARG 8 -8.934 2.096 -3.058 64 HE ARG 8 HE ARG 8 -6.817 3.915 -3.126 65 HH11 ARG 8 HH11 ARG 8 -7.856 2.305 -6.641 66 HH12 ARG 8 HH12 ARG 8 -8.294 1.509 -5.165 67 HH21 ARG 8 HH21 ARG 8 -6.684 4.272 -6.582 68 HH22 ARG 8 HH22 ARG 8 -6.235 4.970 -5.062 69 H ILE 9 H ILE 9 -10.264 1.024 2.109 70 HA ILE 9 HA ILE 9 -12.287 -0.823 1.129 71 HB ILE 9 HB ILE 9 -11.023 -0.623 3.864 72 HG12 ILE 9 HG12 ILE 9 -10.472 -2.589 1.631 73 HG13 ILE 9 HG13 ILE 9 -9.454 -1.204 2.007 74 HG21 ILE 9 HG21 ILE 9 -11.979 -3.200 3.449 75 HG22 ILE 9 HG22 ILE 9 -12.673 -1.969 4.505 76 HG23 ILE 9 HG23 ILE 9 -13.258 -2.144 2.850 77 HD11 ILE 9 HD11 ILE 9 -9.954 -2.842 4.338 78 HD12 ILE 9 HD12 ILE 9 -9.209 -3.752 3.024 79 HD13 ILE 9 HD13 ILE 9 -8.429 -2.297 3.640 80 HN MK8 10 HNA MK8 10 -12.010 1.786 3.632 81 HB MK8 10 HB MK8 10 -12.752 4.066 3.963 82 HBA MK8 10 HBA MK8 10 -14.322 4.397 4.649 83 HD MK8 10 HD MK8 10 -11.356 5.008 5.768 84 HDA MK8 10 HDA MK8 10 -12.877 5.734 6.230 85 HE MK8 10 HE MK8 10 -12.431 5.531 8.534 86 HG MK8 10 HG MK8 10 -13.772 3.425 6.778 87 HGA MK8 10 HGA MK8 10 -12.282 2.723 6.163 88 HB1 MK8 10 HB1 MK8 10 -15.621 2.136 5.538 89 HB1A MK8 10 HB1A MK8 10 -15.329 0.654 4.625 90 HB1B MK8 10 HB1B MK8 10 -14.186 1.147 5.860 91 H TYR 11 H TYR 11 -13.351 3.085 1.756 92 HA TYR 11 HA TYR 11 -15.535 4.340 0.646 93 HB2 TYR 11 HB2 TYR 11 -13.409 4.521 -0.430 94 HB3 TYR 11 HB3 TYR 11 -13.315 2.781 -0.678 95 HD1 TYR 11 HD1 TYR 11 -15.267 5.791 -1.662 96 HD2 TYR 11 HD2 TYR 11 -14.083 1.831 -2.671 97 HE1 TYR 11 HE1 TYR 11 -16.281 6.062 -3.886 98 HE2 TYR 11 HE2 TYR 11 -15.094 2.090 -4.898 99 HH TYR 11 HH TYR 11 -16.856 3.471 -5.970 100 H SER 12 H SER 12 -14.794 0.908 0.758 101 HA SER 12 HA SER 12 -16.708 0.004 -1.084 102 HB2 SER 12 HB2 SER 12 -14.827 -1.351 -0.078 103 HB3 SER 12 HB3 SER 12 -15.801 -1.488 1.386 104 HG SER 12 HG SER 12 -17.467 -2.249 -0.304 105 H LEU 13 H LEU 13 -16.921 0.647 2.384 106 HA LEU 13 HA LEU 13 -19.577 -0.325 2.682 107 HB2 LEU 13 HB2 LEU 13 -17.543 0.666 4.353 108 HB3 LEU 13 HB3 LEU 13 -18.943 1.708 4.601 109 HG LEU 13 HG LEU 13 -18.919 -0.059 6.247 110 HD11 LEU 13 HD11 LEU 13 -21.129 0.045 6.119 111 HD12 LEU 13 HD12 LEU 13 -21.099 -1.270 4.945 112 HD13 LEU 13 HD13 LEU 13 -21.048 0.405 4.394 113 HD21 LEU 13 HD21 LEU 13 -19.391 -2.208 4.276 114 HD22 LEU 13 HD22 LEU 13 -18.558 -2.251 5.831 115 HD23 LEU 13 HD23 LEU 13 -17.736 -1.612 4.406 116 H LEU 14 H LEU 14 -18.335 3.021 2.784 117 HA LEU 14 HA LEU 14 -20.793 4.307 2.695 118 HB2 LEU 14 HB2 LEU 14 -18.249 5.130 2.903 119 HB3 LEU 14 HB3 LEU 14 -18.558 5.568 1.224 120 HG LEU 14 HG LEU 14 -18.930 7.473 2.663 121 HD11 LEU 14 HD11 LEU 14 -21.662 6.519 1.884 122 HD12 LEU 14 HD12 LEU 14 -20.449 6.925 0.670 123 HD13 LEU 14 HD13 LEU 14 -20.993 8.149 1.817 124 HD21 LEU 14 HD21 LEU 14 -19.561 5.908 4.639 125 HD22 LEU 14 HD22 LEU 14 -21.203 6.077 4.015 126 HD23 LEU 14 HD23 LEU 14 -20.300 7.505 4.523 127 HN1 NH2 15 HN1 NH2 15 -22.349 4.327 1.216 128 HN2 NH2 15 HN2 NH2 15 -22.138 4.129 -0.491 Start of MODEL 17 1 H1 ACE 1 H1 ACE 1 4.493 2.645 3.614 2 H2 ACE 1 H2 ACE 1 5.202 4.255 3.348 3 H3 ACE 1 H3 ACE 1 3.962 4.026 4.603 4 H LEU 2 H LEU 2 3.498 5.975 2.939 5 HA LEU 2 HA LEU 2 1.816 6.829 1.658 6 HB2 LEU 2 HB2 LEU 2 3.516 5.743 0.029 7 HB3 LEU 2 HB3 LEU 2 2.254 4.538 -0.218 8 HG LEU 2 HG LEU 2 2.274 6.270 -1.966 9 HD11 LEU 2 HD11 LEU 2 -0.084 6.684 -1.982 10 HD12 LEU 2 HD12 LEU 2 -0.189 6.442 -0.239 11 HD13 LEU 2 HD13 LEU 2 0.194 5.084 -1.296 12 HD21 LEU 2 HD21 LEU 2 2.107 8.499 -1.578 13 HD22 LEU 2 HD22 LEU 2 2.913 8.036 -0.078 14 HD23 LEU 2 HD23 LEU 2 1.167 8.287 -0.101 15 HA PRO 3 HA PRO 3 -1.284 3.738 3.183 16 HB2 PRO 3 HB2 PRO 3 -2.733 5.551 4.593 17 HB3 PRO 3 HB3 PRO 3 -1.326 4.717 5.262 18 HG2 PRO 3 HG2 PRO 3 -1.523 7.470 4.106 19 HG3 PRO 3 HG3 PRO 3 -0.667 6.926 5.561 20 HD2 PRO 3 HD2 PRO 3 0.598 7.379 3.211 21 HD3 PRO 3 HD3 PRO 3 1.133 6.135 4.358 22 H GLY 4 H GLY 4 -2.976 3.261 1.930 23 HA2 GLY 4 HA2 GLY 4 -4.817 5.270 1.015 24 HA3 GLY 4 HA3 GLY 4 -3.807 4.642 -0.278 25 H HIS 5 H HIS 5 -4.772 2.644 2.411 26 HA HIS 5 HA HIS 5 -6.589 1.184 0.605 27 HB2 HIS 5 HB2 HIS 5 -5.979 -0.826 2.073 28 HB3 HIS 5 HB3 HIS 5 -4.750 -0.250 0.950 29 HD1 HIS 5 HD1 HIS 5 -2.515 0.211 1.929 30 HD2 HIS 5 HD2 HIS 5 -5.502 0.148 4.816 31 HE1 HIS 5 HE1 HIS 5 -1.325 0.427 4.133 32 HN MK8 6 HNA MK8 6 -6.050 2.397 3.931 33 HB MK8 6 HB MK8 6 -6.543 2.756 6.386 34 HBA MK8 6 HBA MK8 6 -7.042 4.148 5.457 35 HD MK8 6 HD MK8 6 -7.832 5.551 7.666 36 HDA MK8 6 HDA MK8 6 -8.830 5.555 6.226 37 HE MK8 6 HE MK8 6 -9.726 5.411 9.128 38 HG MK8 6 HG MK8 6 -9.411 3.107 6.824 39 HGA MK8 6 HGA MK8 6 -8.106 3.155 7.984 40 HB1 MK8 6 HB1 MK8 6 -7.552 0.489 6.026 41 HB1A MK8 6 HB1A MK8 6 -9.208 1.059 6.228 42 HB1B MK8 6 HB1B MK8 6 -8.759 0.198 4.778 43 H LYS 7 H LYS 7 -7.838 4.186 3.265 44 HA LYS 7 HA LYS 7 -10.531 5.102 3.170 45 HB2 LYS 7 HB2 LYS 7 -7.951 5.917 2.102 46 HB3 LYS 7 HB3 LYS 7 -9.245 6.148 0.934 47 HG2 LYS 7 HG2 LYS 7 -9.705 7.093 3.707 48 HG3 LYS 7 HG3 LYS 7 -8.587 8.008 2.692 49 HD2 LYS 7 HD2 LYS 7 -10.605 7.707 0.956 50 HD3 LYS 7 HD3 LYS 7 -11.519 7.659 2.465 51 HE2 LYS 7 HE2 LYS 7 -10.128 9.773 3.062 52 HE3 LYS 7 HE3 LYS 7 -9.854 9.867 1.324 53 HZ1 LYS 7 HZ1 LYS 7 -12.115 10.157 0.909 54 HZ2 LYS 7 HZ2 LYS 7 -11.828 11.127 2.264 55 HZ3 LYS 7 HZ3 LYS 7 -12.576 9.620 2.446 56 H ARG 8 H ARG 8 -8.645 2.866 1.285 57 HA ARG 8 HA ARG 8 -10.336 2.814 -1.003 58 HB2 ARG 8 HB2 ARG 8 -7.903 1.981 -0.762 59 HB3 ARG 8 HB3 ARG 8 -8.618 0.513 -0.111 60 HG2 ARG 8 HG2 ARG 8 -9.650 -0.027 -2.133 61 HG3 ARG 8 HG3 ARG 8 -9.468 1.612 -2.764 62 HD2 ARG 8 HD2 ARG 8 -7.480 1.122 -3.633 63 HD3 ARG 8 HD3 ARG 8 -6.902 0.497 -2.089 64 HE ARG 8 HE ARG 8 -7.875 -1.029 -4.323 65 HH11 ARG 8 HH11 ARG 8 -7.314 -2.722 -0.739 66 HH12 ARG 8 HH12 ARG 8 -7.373 -0.996 -0.878 67 HH21 ARG 8 HH21 ARG 8 -7.554 -4.032 -2.603 68 HH22 ARG 8 HH22 ARG 8 -7.798 -3.301 -4.154 69 H ILE 9 H ILE 9 -10.240 1.025 2.022 70 HA ILE 9 HA ILE 9 -12.401 -0.729 1.184 71 HB ILE 9 HB ILE 9 -10.993 -0.527 3.850 72 HG12 ILE 9 HG12 ILE 9 -10.688 -2.679 1.757 73 HG13 ILE 9 HG13 ILE 9 -9.641 -1.265 1.814 74 HG21 ILE 9 HG21 ILE 9 -13.273 -2.121 2.885 75 HG22 ILE 9 HG22 ILE 9 -12.041 -3.009 3.780 76 HG23 ILE 9 HG23 ILE 9 -12.844 -1.625 4.522 77 HD11 ILE 9 HD11 ILE 9 -9.453 -3.691 3.279 78 HD12 ILE 9 HD12 ILE 9 -8.355 -2.311 3.269 79 HD13 ILE 9 HD13 ILE 9 -9.700 -2.361 4.410 80 HN MK8 10 HNA MK8 10 -11.871 1.904 3.590 81 HB MK8 10 HB MK8 10 -12.429 4.246 3.836 82 HBA MK8 10 HBA MK8 10 -13.917 4.714 4.611 83 HD MK8 10 HD MK8 10 -10.865 5.237 5.507 84 HDA MK8 10 HDA MK8 10 -12.332 6.051 6.004 85 HE MK8 10 HE MK8 10 -11.977 5.479 8.389 86 HG MK8 10 HG MK8 10 -13.268 3.815 6.749 87 HGA MK8 10 HGA MK8 10 -11.840 3.030 6.090 88 HB1 MK8 10 HB1 MK8 10 -15.099 1.022 4.878 89 HB1A MK8 10 HB1A MK8 10 -13.872 1.560 6.000 90 HB1B MK8 10 HB1B MK8 10 -15.298 2.571 5.705 91 H TYR 11 H TYR 11 -13.221 3.332 1.811 92 HA TYR 11 HA TYR 11 -15.404 4.657 0.780 93 HB2 TYR 11 HB2 TYR 11 -13.267 4.783 -0.320 94 HB3 TYR 11 HB3 TYR 11 -13.282 3.057 -0.659 95 HD1 TYR 11 HD1 TYR 11 -14.594 2.158 -2.482 96 HD2 TYR 11 HD2 TYR 11 -14.649 6.324 -1.615 97 HE1 TYR 11 HE1 TYR 11 -15.654 2.590 -4.659 98 HE2 TYR 11 HE2 TYR 11 -15.710 6.767 -3.790 99 HH TYR 11 HH TYR 11 -15.875 4.464 -6.259 100 H SER 12 H SER 12 -14.753 1.213 0.852 101 HA SER 12 HA SER 12 -16.804 0.440 -0.948 102 HB2 SER 12 HB2 SER 12 -14.728 -0.859 0.284 103 HB3 SER 12 HB3 SER 12 -16.120 -1.499 1.157 104 HG SER 12 HG SER 12 -15.822 -1.462 -1.668 105 H LEU 13 H LEU 13 -16.643 0.621 2.594 106 HA LEU 13 HA LEU 13 -19.142 -0.405 3.209 107 HB2 LEU 13 HB2 LEU 13 -17.253 1.461 4.514 108 HB3 LEU 13 HB3 LEU 13 -18.909 1.457 5.121 109 HG LEU 13 HG LEU 13 -17.352 0.001 6.398 110 HD11 LEU 13 HD11 LEU 13 -19.946 -0.611 5.388 111 HD12 LEU 13 HD12 LEU 13 -19.231 -1.034 6.945 112 HD13 LEU 13 HD13 LEU 13 -19.027 -2.107 5.560 113 HD21 LEU 13 HD21 LEU 13 -16.207 -1.732 5.493 114 HD22 LEU 13 HD22 LEU 13 -16.276 -0.705 4.060 115 HD23 LEU 13 HD23 LEU 13 -17.421 -2.034 4.250 116 H LEU 14 H LEU 14 -18.244 2.844 2.183 117 HA LEU 14 HA LEU 14 -20.904 3.889 2.537 118 HB2 LEU 14 HB2 LEU 14 -18.313 4.943 2.111 119 HB3 LEU 14 HB3 LEU 14 -19.334 5.505 0.789 120 HG LEU 14 HG LEU 14 -20.940 6.091 2.849 121 HD11 LEU 14 HD11 LEU 14 -19.789 5.589 4.737 122 HD12 LEU 14 HD12 LEU 14 -19.153 7.213 4.469 123 HD13 LEU 14 HD13 LEU 14 -18.215 5.805 3.971 124 HD21 LEU 14 HD21 LEU 14 -20.320 7.681 1.178 125 HD22 LEU 14 HD22 LEU 14 -18.656 7.726 1.759 126 HD23 LEU 14 HD23 LEU 14 -19.954 8.386 2.754 127 HN1 NH2 15 HN1 NH2 15 -18.826 3.052 -0.247 128 HN2 NH2 15 HN2 NH2 15 -20.110 2.925 -1.401 Start of MODEL 18 1 H1 ACE 1 H1 ACE 1 0.597 5.976 -5.243 2 H2 ACE 1 H2 ACE 1 0.385 7.707 -4.887 3 H3 ACE 1 H3 ACE 1 1.948 7.108 -5.495 4 H LEU 2 H LEU 2 -0.211 7.327 -2.795 5 HA LEU 2 HA LEU 2 1.991 6.506 -1.020 6 HB2 LEU 2 HB2 LEU 2 0.471 7.881 0.654 7 HB3 LEU 2 HB3 LEU 2 1.679 8.655 -0.371 8 HG LEU 2 HG LEU 2 -0.116 9.243 -1.974 9 HD11 LEU 2 HD11 LEU 2 -2.470 9.127 -0.983 10 HD12 LEU 2 HD12 LEU 2 -1.818 7.898 0.099 11 HD13 LEU 2 HD13 LEU 2 -1.786 7.643 -1.646 12 HD21 LEU 2 HD21 LEU 2 0.270 10.290 0.696 13 HD22 LEU 2 HD22 LEU 2 -1.356 10.615 0.096 14 HD23 LEU 2 HD23 LEU 2 0.049 11.145 -0.831 15 HA PRO 3 HA PRO 3 -0.420 3.283 0.725 16 HB2 PRO 3 HB2 PRO 3 0.211 3.439 3.361 17 HB3 PRO 3 HB3 PRO 3 1.342 2.855 2.136 18 HG2 PRO 3 HG2 PRO 3 1.156 5.560 3.404 19 HG3 PRO 3 HG3 PRO 3 2.596 4.588 3.050 20 HD2 PRO 3 HD2 PRO 3 1.805 6.644 1.476 21 HD3 PRO 3 HD3 PRO 3 2.623 5.208 0.830 22 H GLY 4 H GLY 4 -2.582 3.634 0.609 23 HA2 GLY 4 HA2 GLY 4 -3.888 4.708 2.965 24 HA3 GLY 4 HA3 GLY 4 -4.156 5.628 1.491 25 H HIS 5 H HIS 5 -4.408 2.346 2.823 26 HA HIS 5 HA HIS 5 -6.458 1.702 0.842 27 HB2 HIS 5 HB2 HIS 5 -4.431 0.194 1.850 28 HB3 HIS 5 HB3 HIS 5 -5.761 -0.308 2.889 29 HD1 HIS 5 HD1 HIS 5 -5.287 0.185 -0.864 30 HD2 HIS 5 HD2 HIS 5 -7.044 -2.431 1.842 31 HE1 HIS 5 HE1 HIS 5 -6.301 -1.644 -2.260 32 HN MK8 6 HNA MK8 6 -6.221 2.730 4.193 33 HB MK8 6 HB MK8 6 -6.973 2.985 6.736 34 HBA MK8 6 HBA MK8 6 -7.223 4.339 5.670 35 HD MK8 6 HD MK8 6 -9.469 2.099 7.829 36 HDA MK8 6 HDA MK8 6 -8.544 3.039 8.941 37 HE MK8 6 HE MK8 6 -10.503 3.940 9.848 38 HG MK8 6 HG MK8 6 -8.428 4.954 7.562 39 HGA MK8 6 HGA MK8 6 -9.683 4.437 6.485 40 HB1 MK8 6 HB1 MK8 6 -9.608 1.151 5.992 41 HB1A MK8 6 HB1A MK8 6 -8.598 0.345 4.840 42 HB1B MK8 6 HB1B MK8 6 -7.898 0.848 6.362 43 H LYS 7 H LYS 7 -8.306 4.805 3.886 44 HA LYS 7 HA LYS 7 -10.985 5.311 3.461 45 HB2 LYS 7 HB2 LYS 7 -8.499 6.257 2.068 46 HB3 LYS 7 HB3 LYS 7 -10.084 6.772 1.507 47 HG2 LYS 7 HG2 LYS 7 -10.052 8.385 3.017 48 HG3 LYS 7 HG3 LYS 7 -10.070 7.159 4.289 49 HD2 LYS 7 HD2 LYS 7 -7.451 7.133 3.562 50 HD3 LYS 7 HD3 LYS 7 -7.863 8.829 3.296 51 HE2 LYS 7 HE2 LYS 7 -8.790 8.906 5.598 52 HE3 LYS 7 HE3 LYS 7 -8.229 7.253 5.843 53 HZ1 LYS 7 HZ1 LYS 7 -6.429 8.313 6.644 54 HZ2 LYS 7 HZ2 LYS 7 -6.715 9.732 5.767 55 HZ3 LYS 7 HZ3 LYS 7 -5.988 8.403 5.013 56 H ARG 8 H ARG 8 -8.862 3.222 1.707 57 HA ARG 8 HA ARG 8 -10.399 3.089 -0.695 58 HB2 ARG 8 HB2 ARG 8 -7.926 2.454 -0.335 59 HB3 ARG 8 HB3 ARG 8 -8.547 0.927 0.277 60 HG2 ARG 8 HG2 ARG 8 -9.173 0.200 -1.770 61 HG3 ARG 8 HG3 ARG 8 -9.576 1.820 -2.344 62 HD2 ARG 8 HD2 ARG 8 -6.738 1.491 -1.790 63 HD3 ARG 8 HD3 ARG 8 -7.330 0.363 -3.011 64 HE ARG 8 HE ARG 8 -7.058 3.219 -3.268 65 HH11 ARG 8 HH11 ARG 8 -8.998 1.043 -6.013 66 HH12 ARG 8 HH12 ARG 8 -8.653 0.361 -4.457 67 HH21 ARG 8 HH21 ARG 8 -8.345 3.185 -6.497 68 HH22 ARG 8 HH22 ARG 8 -7.508 4.128 -5.310 69 H ILE 9 H ILE 9 -10.327 1.283 2.319 70 HA ILE 9 HA ILE 9 -12.276 -0.644 1.353 71 HB ILE 9 HB ILE 9 -11.057 -0.320 4.099 72 HG12 ILE 9 HG12 ILE 9 -9.437 -0.936 2.332 73 HG13 ILE 9 HG13 ILE 9 -9.672 -2.232 3.500 74 HG21 ILE 9 HG21 ILE 9 -12.887 -2.401 2.937 75 HG22 ILE 9 HG22 ILE 9 -11.897 -2.695 4.365 76 HG23 ILE 9 HG23 ILE 9 -13.121 -1.425 4.386 77 HD11 ILE 9 HD11 ILE 9 -11.520 -2.563 1.356 78 HD12 ILE 9 HD12 ILE 9 -9.893 -2.353 0.705 79 HD13 ILE 9 HD13 ILE 9 -10.216 -3.628 1.882 80 HN MK8 10 HNA MK8 10 -12.146 1.934 3.900 81 HB MK8 10 HB MK8 10 -12.723 4.090 4.337 82 HBA MK8 10 HBA MK8 10 -14.353 4.585 4.664 83 HD MK8 10 HD MK8 10 -12.571 1.911 7.013 84 HDA MK8 10 HDA MK8 10 -11.386 2.977 6.288 85 HE MK8 10 HE MK8 10 -12.683 3.747 8.965 86 HG MK8 10 HG MK8 10 -13.138 4.870 6.633 87 HGA MK8 10 HGA MK8 10 -14.307 3.617 6.936 88 HB1 MK8 10 HB1 MK8 10 -14.421 1.249 6.016 89 HB1A MK8 10 HB1A MK8 10 -15.834 2.248 5.645 90 HB1B MK8 10 HB1B MK8 10 -15.493 0.789 4.716 91 H TYR 11 H TYR 11 -13.459 3.299 1.976 92 HA TYR 11 HA TYR 11 -15.654 4.472 0.798 93 HB2 TYR 11 HB2 TYR 11 -13.510 4.799 -0.190 94 HB3 TYR 11 HB3 TYR 11 -13.287 3.072 -0.444 95 HD1 TYR 11 HD1 TYR 11 -16.181 5.287 -1.244 96 HD2 TYR 11 HD2 TYR 11 -13.102 2.757 -2.735 97 HE1 TYR 11 HE1 TYR 11 -17.105 5.509 -3.513 98 HE2 TYR 11 HE2 TYR 11 -14.017 2.973 -5.007 99 HH TYR 11 HH TYR 11 -16.882 3.784 -5.766 100 H SER 12 H SER 12 -14.683 1.082 0.751 101 HA SER 12 HA SER 12 -16.490 0.138 -1.155 102 HB2 SER 12 HB2 SER 12 -15.639 -1.884 -0.623 103 HB3 SER 12 HB3 SER 12 -14.562 -0.996 0.453 104 HG SER 12 HG SER 12 -15.590 -2.600 1.627 105 H LEU 13 H LEU 13 -16.856 0.498 2.354 106 HA LEU 13 HA LEU 13 -19.408 -0.624 2.587 107 HB2 LEU 13 HB2 LEU 13 -17.623 0.314 4.340 108 HB3 LEU 13 HB3 LEU 13 -18.727 1.687 4.309 109 HG LEU 13 HG LEU 13 -19.299 0.270 6.156 110 HD11 LEU 13 HD11 LEU 13 -21.134 1.314 4.874 111 HD12 LEU 13 HD12 LEU 13 -21.615 -0.182 5.675 112 HD13 LEU 13 HD13 LEU 13 -21.295 -0.174 3.942 113 HD21 LEU 13 HD21 LEU 13 -20.239 -2.085 4.885 114 HD22 LEU 13 HD22 LEU 13 -18.965 -1.921 6.093 115 HD23 LEU 13 HD23 LEU 13 -18.570 -1.819 4.377 116 H LEU 14 H LEU 14 -18.560 2.844 2.482 117 HA LEU 14 HA LEU 14 -21.120 3.865 2.313 118 HB2 LEU 14 HB2 LEU 14 -18.456 4.817 1.932 119 HB3 LEU 14 HB3 LEU 14 -19.481 5.455 0.649 120 HG LEU 14 HG LEU 14 -20.994 6.391 2.354 121 HD11 LEU 14 HD11 LEU 14 -19.280 6.320 4.615 122 HD12 LEU 14 HD12 LEU 14 -19.548 4.664 4.073 123 HD13 LEU 14 HD13 LEU 14 -20.923 5.698 4.455 124 HD21 LEU 14 HD21 LEU 14 -18.689 7.426 1.448 125 HD22 LEU 14 HD22 LEU 14 -18.360 7.440 3.180 126 HD23 LEU 14 HD23 LEU 14 -19.773 8.283 2.543 127 HN1 NH2 15 HN1 NH2 15 -18.947 2.891 -0.344 128 HN2 NH2 15 HN2 NH2 15 -20.174 2.812 -1.565 Start of MODEL 19 1 H1 ACE 1 H1 ACE 1 3.187 7.761 -1.853 2 H2 ACE 1 H2 ACE 1 2.714 9.359 -1.228 3 H3 ACE 1 H3 ACE 1 4.307 8.678 -0.816 4 H LEU 2 H LEU 2 1.631 9.460 0.575 5 HA LEU 2 HA LEU 2 1.929 7.757 2.789 6 HB2 LEU 2 HB2 LEU 2 0.089 9.890 1.955 7 HB3 LEU 2 HB3 LEU 2 -0.591 8.730 3.093 8 HG LEU 2 HG LEU 2 1.718 9.292 4.348 9 HD11 LEU 2 HD11 LEU 2 1.046 11.691 2.674 10 HD12 LEU 2 HD12 LEU 2 2.604 10.894 2.887 11 HD13 LEU 2 HD13 LEU 2 1.904 11.830 4.209 12 HD21 LEU 2 HD21 LEU 2 -0.017 9.576 5.745 13 HD22 LEU 2 HD22 LEU 2 -1.045 10.274 4.493 14 HD23 LEU 2 HD23 LEU 2 0.146 11.281 5.319 15 HA PRO 3 HA PRO 3 -0.518 4.219 1.930 16 HB2 PRO 3 HB2 PRO 3 -1.760 3.771 4.303 17 HB3 PRO 3 HB3 PRO 3 -0.034 3.483 4.053 18 HG2 PRO 3 HG2 PRO 3 -1.397 5.827 5.319 19 HG3 PRO 3 HG3 PRO 3 0.059 4.964 5.844 20 HD2 PRO 3 HD2 PRO 3 0.163 7.322 4.518 21 HD3 PRO 3 HD3 PRO 3 1.411 6.072 4.341 22 H GLY 4 H GLY 4 -2.481 3.688 1.105 23 HA2 GLY 4 HA2 GLY 4 -4.811 5.315 1.856 24 HA3 GLY 4 HA3 GLY 4 -4.358 5.216 0.161 25 H HIS 5 H HIS 5 -4.801 2.947 2.881 26 HA HIS 5 HA HIS 5 -6.301 1.207 1.035 27 HB2 HIS 5 HB2 HIS 5 -5.693 -0.614 2.728 28 HB3 HIS 5 HB3 HIS 5 -4.389 0.000 1.713 29 HD1 HIS 5 HD1 HIS 5 -2.321 0.506 2.956 30 HD2 HIS 5 HD2 HIS 5 -5.687 0.856 5.368 31 HE1 HIS 5 HE1 HIS 5 -1.451 1.069 5.248 32 HN MK8 6 HNA MK8 6 -6.308 2.838 4.156 33 HB MK8 6 HB MK8 6 -7.174 3.162 6.756 34 HBA MK8 6 HBA MK8 6 -7.029 4.323 5.468 35 HD MK8 6 HD MK8 6 -10.430 3.205 6.781 36 HDA MK8 6 HDA MK8 6 -9.436 3.270 8.222 37 HE MK8 6 HE MK8 6 -10.728 5.067 9.103 38 HG MK8 6 HG MK8 6 -8.261 5.279 7.318 39 HGA MK8 6 HGA MK8 6 -9.245 5.244 5.877 40 HB1 MK8 6 HB1 MK8 6 -9.127 0.577 5.038 41 HB1A MK8 6 HB1A MK8 6 -7.751 0.810 6.111 42 HB1B MK8 6 HB1B MK8 6 -9.320 1.449 6.528 43 H LYS 7 H LYS 7 -8.162 4.449 3.367 44 HA LYS 7 HA LYS 7 -10.890 5.051 2.851 45 HB2 LYS 7 HB2 LYS 7 -8.282 6.122 2.118 46 HB3 LYS 7 HB3 LYS 7 -9.432 6.208 0.791 47 HG2 LYS 7 HG2 LYS 7 -10.969 7.472 2.129 48 HG3 LYS 7 HG3 LYS 7 -9.958 7.263 3.561 49 HD2 LYS 7 HD2 LYS 7 -9.488 9.434 2.774 50 HD3 LYS 7 HD3 LYS 7 -8.125 8.442 2.251 51 HE2 LYS 7 HE2 LYS 7 -9.937 8.234 0.170 52 HE3 LYS 7 HE3 LYS 7 -10.073 9.918 0.678 53 HZ1 LYS 7 HZ1 LYS 7 -8.379 9.914 -0.897 54 HZ2 LYS 7 HZ2 LYS 7 -7.686 8.486 -0.312 55 HZ3 LYS 7 HZ3 LYS 7 -7.544 9.920 0.575 56 H ARG 8 H ARG 8 -8.822 2.679 1.634 57 HA ARG 8 HA ARG 8 -9.992 2.515 -1.001 58 HB2 ARG 8 HB2 ARG 8 -7.633 1.861 -0.529 59 HB3 ARG 8 HB3 ARG 8 -8.235 0.515 0.430 60 HG2 ARG 8 HG2 ARG 8 -9.390 -0.331 -1.607 61 HG3 ARG 8 HG3 ARG 8 -8.587 0.943 -2.526 62 HD2 ARG 8 HD2 ARG 8 -6.732 -0.556 -0.874 63 HD3 ARG 8 HD3 ARG 8 -7.603 -1.595 -2.004 64 HE ARG 8 HE ARG 8 -6.557 0.764 -3.244 65 HH11 ARG 8 HH11 ARG 8 -4.490 -2.663 -3.329 66 HH12 ARG 8 HH12 ARG 8 -5.786 -2.464 -2.197 67 HH21 ARG 8 HH21 ARG 8 -3.959 -0.965 -4.775 68 HH22 ARG 8 HH22 ARG 8 -4.853 0.517 -4.740 69 H ILE 9 H ILE 9 -10.335 0.888 2.098 70 HA ILE 9 HA ILE 9 -12.342 -0.923 0.982 71 HB ILE 9 HB ILE 9 -11.177 -0.823 3.767 72 HG12 ILE 9 HG12 ILE 9 -10.594 -3.174 2.159 73 HG13 ILE 9 HG13 ILE 9 -9.998 -1.703 1.399 74 HG21 ILE 9 HG21 ILE 9 -13.348 -1.789 3.879 75 HG22 ILE 9 HG22 ILE 9 -13.057 -2.761 2.438 76 HG23 ILE 9 HG23 ILE 9 -12.187 -3.115 3.930 77 HD11 ILE 9 HD11 ILE 9 -9.100 -3.073 3.835 78 HD12 ILE 9 HD12 ILE 9 -8.195 -2.109 2.667 79 HD13 ILE 9 HD13 ILE 9 -9.148 -1.312 3.919 80 HN MK8 10 HNA MK8 10 -12.058 1.764 3.374 81 HB MK8 10 HB MK8 10 -12.750 4.050 3.580 82 HBA MK8 10 HBA MK8 10 -14.336 4.466 4.170 83 HD MK8 10 HD MK8 10 -11.452 5.170 5.357 84 HDA MK8 10 HDA MK8 10 -12.995 5.916 5.679 85 HE MK8 10 HE MK8 10 -12.647 5.955 8.000 86 HG MK8 10 HG MK8 10 -13.899 3.655 6.394 87 HGA MK8 10 HGA MK8 10 -12.384 2.912 5.901 88 HB1 MK8 10 HB1 MK8 10 -15.461 0.773 4.420 89 HB1A MK8 10 HB1A MK8 10 -14.266 1.252 5.621 90 HB1B MK8 10 HB1B MK8 10 -15.649 2.301 5.273 91 H TYR 11 H TYR 11 -13.383 2.968 1.428 92 HA TYR 11 HA TYR 11 -15.555 4.188 0.253 93 HB2 TYR 11 HB2 TYR 11 -13.227 4.079 -0.674 94 HB3 TYR 11 HB3 TYR 11 -13.567 2.436 -1.204 95 HD1 TYR 11 HD1 TYR 11 -13.732 2.417 -3.508 96 HD2 TYR 11 HD2 TYR 11 -15.578 5.585 -1.350 97 HE1 TYR 11 HE1 TYR 11 -14.680 3.286 -5.604 98 HE2 TYR 11 HE2 TYR 11 -16.531 6.461 -3.440 99 HH TYR 11 HH TYR 11 -15.535 5.365 -6.515 100 H SER 12 H SER 12 -14.925 0.786 0.693 101 HA SER 12 HA SER 12 -16.774 -0.243 -1.163 102 HB2 SER 12 HB2 SER 12 -14.970 -1.545 0.030 103 HB3 SER 12 HB3 SER 12 -15.996 -1.524 1.464 104 HG SER 12 HG SER 12 -16.128 -3.396 -0.078 105 H LEU 13 H LEU 13 -17.106 0.730 2.215 106 HA LEU 13 HA LEU 13 -19.965 0.105 2.135 107 HB2 LEU 13 HB2 LEU 13 -17.933 0.293 4.209 108 HB3 LEU 13 HB3 LEU 13 -19.414 1.150 4.630 109 HG LEU 13 HG LEU 13 -19.417 -1.114 5.524 110 HD11 LEU 13 HD11 LEU 13 -21.611 -1.432 5.122 111 HD12 LEU 13 HD12 LEU 13 -21.410 -1.385 3.371 112 HD13 LEU 13 HD13 LEU 13 -21.466 0.118 4.292 113 HD21 LEU 13 HD21 LEU 13 -19.826 -2.638 3.164 114 HD22 LEU 13 HD22 LEU 13 -18.564 -2.814 4.384 115 HD23 LEU 13 HD23 LEU 13 -18.306 -1.759 2.993 116 H LEU 14 H LEU 14 -18.178 2.755 3.697 117 HA LEU 14 HA LEU 14 -18.543 4.998 3.780 118 HB2 LEU 14 HB2 LEU 14 -18.126 4.777 1.349 119 HB3 LEU 14 HB3 LEU 14 -19.860 4.581 1.102 120 HG LEU 14 HG LEU 14 -18.826 6.872 0.626 121 HD11 LEU 14 HD11 LEU 14 -20.839 7.913 1.081 122 HD12 LEU 14 HD12 LEU 14 -21.075 7.031 2.589 123 HD13 LEU 14 HD13 LEU 14 -21.295 6.210 1.044 124 HD21 LEU 14 HD21 LEU 14 -19.126 7.323 3.566 125 HD22 LEU 14 HD22 LEU 14 -18.266 8.287 2.366 126 HD23 LEU 14 HD23 LEU 14 -17.594 6.749 2.908 127 HN1 NH2 15 HN1 NH2 15 -19.928 5.280 5.460 128 HN2 NH2 15 HN2 NH2 15 -21.654 5.338 5.307 Start of MODEL 20 1 H1 ACE 1 H1 ACE 1 3.500 4.784 -3.088 2 H2 ACE 1 H2 ACE 1 4.382 6.313 -2.850 3 H3 ACE 1 H3 ACE 1 5.168 4.763 -2.465 4 H LEU 2 H LEU 2 2.453 6.843 -1.632 5 HA LEU 2 HA LEU 2 2.887 6.291 1.183 6 HB2 LEU 2 HB2 LEU 2 1.459 8.330 -0.405 7 HB3 LEU 2 HB3 LEU 2 0.772 7.948 1.173 8 HG LEU 2 HG LEU 2 3.076 8.439 2.128 9 HD11 LEU 2 HD11 LEU 2 4.372 10.066 0.670 10 HD12 LEU 2 HD12 LEU 2 3.438 9.430 -0.682 11 HD13 LEU 2 HD13 LEU 2 4.482 8.357 0.251 12 HD21 LEU 2 HD21 LEU 2 0.902 10.035 1.667 13 HD22 LEU 2 HD22 LEU 2 2.218 10.982 0.972 14 HD23 LEU 2 HD23 LEU 2 2.295 10.467 2.658 15 HA PRO 3 HA PRO 3 -0.426 3.489 1.836 16 HB2 PRO 3 HB2 PRO 3 -1.449 4.330 4.205 17 HB3 PRO 3 HB3 PRO 3 0.113 3.516 4.070 18 HG2 PRO 3 HG2 PRO 3 -0.483 6.439 4.313 19 HG3 PRO 3 HG3 PRO 3 0.772 5.483 5.121 20 HD2 PRO 3 HD2 PRO 3 1.286 7.039 2.965 21 HD3 PRO 3 HD3 PRO 3 2.165 5.529 3.285 22 H GLY 4 H GLY 4 -2.683 3.215 1.738 23 HA2 GLY 4 HA2 GLY 4 -4.606 5.224 1.999 24 HA3 GLY 4 HA3 GLY 4 -4.095 5.206 0.319 25 H HIS 5 H HIS 5 -4.887 2.773 2.808 26 HA HIS 5 HA HIS 5 -6.633 1.477 0.818 27 HB2 HIS 5 HB2 HIS 5 -6.117 -0.653 2.149 28 HB3 HIS 5 HB3 HIS 5 -4.842 -0.025 1.109 29 HD1 HIS 5 HD1 HIS 5 -2.716 0.849 2.241 30 HD2 HIS 5 HD2 HIS 5 -5.619 -0.442 4.918 31 HE1 HIS 5 HE1 HIS 5 -1.568 0.735 4.475 32 HN MK8 6 HNA MK8 6 -6.179 2.453 4.204 33 HB MK8 6 HB MK8 6 -6.931 2.749 6.839 34 HBA MK8 6 HBA MK8 6 -6.805 4.008 5.638 35 HD MK8 6 HD MK8 6 -10.210 2.922 7.015 36 HDA MK8 6 HDA MK8 6 -9.148 2.807 8.400 37 HE MK8 6 HE MK8 6 -10.305 4.553 9.513 38 HG MK8 6 HG MK8 6 -7.913 4.838 7.638 39 HGA MK8 6 HGA MK8 6 -8.949 4.979 6.241 40 HB1 MK8 6 HB1 MK8 6 -9.106 1.143 6.615 41 HB1A MK8 6 HB1A MK8 6 -9.108 0.431 5.027 42 HB1B MK8 6 HB1B MK8 6 -7.624 0.466 5.976 43 H LYS 7 H LYS 7 -8.020 4.201 3.415 44 HA LYS 7 HA LYS 7 -10.692 5.157 3.302 45 HB2 LYS 7 HB2 LYS 7 -9.864 6.558 1.428 46 HB3 LYS 7 HB3 LYS 7 -8.853 6.661 2.862 47 HG2 LYS 7 HG2 LYS 7 -7.303 5.026 1.822 48 HG3 LYS 7 HG3 LYS 7 -8.285 5.091 0.356 49 HD2 LYS 7 HD2 LYS 7 -7.746 7.758 1.069 50 HD3 LYS 7 HD3 LYS 7 -6.224 6.880 1.244 51 HE2 LYS 7 HE2 LYS 7 -6.018 7.238 -0.962 52 HE3 LYS 7 HE3 LYS 7 -7.147 5.891 -1.114 53 HZ1 LYS 7 HZ1 LYS 7 -7.799 7.850 -2.421 54 HZ2 LYS 7 HZ2 LYS 7 -7.941 8.750 -0.996 55 HZ3 LYS 7 HZ3 LYS 7 -8.965 7.431 -1.268 56 H ARG 8 H ARG 8 -8.730 3.144 1.146 57 HA ARG 8 HA ARG 8 -10.548 2.933 -0.965 58 HB2 ARG 8 HB2 ARG 8 -8.414 1.050 0.032 59 HB3 ARG 8 HB3 ARG 8 -9.347 0.741 -1.426 60 HG2 ARG 8 HG2 ARG 8 -7.832 3.298 -1.060 61 HG3 ARG 8 HG3 ARG 8 -7.051 1.837 -1.670 62 HD2 ARG 8 HD2 ARG 8 -9.606 2.690 -2.927 63 HD3 ARG 8 HD3 ARG 8 -8.154 3.624 -3.287 64 HE ARG 8 HE ARG 8 -7.389 1.046 -3.689 65 HH11 ARG 8 HH11 ARG 8 -10.083 2.211 -6.412 66 HH12 ARG 8 HH12 ARG 8 -9.988 3.029 -4.887 67 HH21 ARG 8 HH21 ARG 8 -8.670 0.466 -6.867 68 HH22 ARG 8 HH22 ARG 8 -7.504 -0.038 -5.692 69 H ILE 9 H ILE 9 -10.276 1.119 2.040 70 HA ILE 9 HA ILE 9 -12.382 -0.719 1.306 71 HB ILE 9 HB ILE 9 -11.024 -0.315 3.974 72 HG12 ILE 9 HG12 ILE 9 -10.548 -2.519 1.968 73 HG13 ILE 9 HG13 ILE 9 -9.582 -1.048 2.006 74 HG21 ILE 9 HG21 ILE 9 -12.793 -1.509 4.680 75 HG22 ILE 9 HG22 ILE 9 -13.199 -2.062 3.056 76 HG23 ILE 9 HG23 ILE 9 -11.924 -2.868 3.968 77 HD11 ILE 9 HD11 ILE 9 -8.471 -2.858 3.172 78 HD12 ILE 9 HD12 ILE 9 -8.899 -1.565 4.293 79 HD13 ILE 9 HD13 ILE 9 -9.861 -3.043 4.242 80 HN MK8 10 HNA MK8 10 -12.027 2.003 3.691 81 HB MK8 10 HB MK8 10 -12.682 4.277 4.036 82 HBA MK8 10 HBA MK8 10 -14.238 4.664 4.728 83 HD MK8 10 HD MK8 10 -11.188 5.078 5.839 84 HDA MK8 10 HDA MK8 10 -12.643 5.921 6.313 85 HE MK8 10 HE MK8 10 -12.205 5.664 8.611 86 HG MK8 10 HG MK8 10 -13.720 3.692 6.855 87 HGA MK8 10 HGA MK8 10 -12.291 2.875 6.240 88 HB1 MK8 10 HB1 MK8 10 -15.617 2.456 5.622 89 HB1A MK8 10 HB1A MK8 10 -15.376 0.962 4.717 90 HB1B MK8 10 HB1B MK8 10 -14.215 1.420 5.944 91 H TYR 11 H TYR 11 -13.334 3.386 1.843 92 HA TYR 11 HA TYR 11 -15.540 4.617 0.734 93 HB2 TYR 11 HB2 TYR 11 -13.287 4.769 -0.224 94 HB3 TYR 11 HB3 TYR 11 -13.373 3.082 -0.717 95 HD1 TYR 11 HD1 TYR 11 -14.970 6.396 -1.240 96 HD2 TYR 11 HD2 TYR 11 -14.294 2.493 -2.790 97 HE1 TYR 11 HE1 TYR 11 -15.968 7.080 -3.381 98 HE2 TYR 11 HE2 TYR 11 -15.290 3.166 -4.936 99 HH TYR 11 HH TYR 11 -15.562 5.588 -6.158 100 H SER 12 H SER 12 -14.763 1.212 0.895 101 HA SER 12 HA SER 12 -16.622 0.297 -1.027 102 HB2 SER 12 HB2 SER 12 -14.641 -0.932 0.210 103 HB3 SER 12 HB3 SER 12 -15.911 -1.380 1.349 104 HG SER 12 HG SER 12 -16.978 -2.444 -0.255 105 H LEU 13 H LEU 13 -16.817 0.270 2.537 106 HA LEU 13 HA LEU 13 -19.435 -0.606 2.770 107 HB2 LEU 13 HB2 LEU 13 -17.443 0.326 4.483 108 HB3 LEU 13 HB3 LEU 13 -18.817 1.394 4.760 109 HG LEU 13 HG LEU 13 -18.768 -0.475 6.341 110 HD11 LEU 13 HD11 LEU 13 -21.059 -1.117 6.138 111 HD12 LEU 13 HD12 LEU 13 -21.061 -0.764 4.410 112 HD13 LEU 13 HD13 LEU 13 -20.908 0.549 5.577 113 HD21 LEU 13 HD21 LEU 13 -19.416 -2.364 4.116 114 HD22 LEU 13 HD22 LEU 13 -18.814 -2.705 5.739 115 HD23 LEU 13 HD23 LEU 13 -17.735 -2.022 4.524 116 H LEU 14 H LEU 14 -18.195 2.630 2.181 117 HA LEU 14 HA LEU 14 -20.717 3.938 2.496 118 HB2 LEU 14 HB2 LEU 14 -18.256 4.862 2.570 119 HB3 LEU 14 HB3 LEU 14 -18.522 5.092 0.844 120 HG LEU 14 HG LEU 14 -20.585 6.185 2.665 121 HD11 LEU 14 HD11 LEU 14 -19.372 7.879 3.565 122 HD12 LEU 14 HD12 LEU 14 -18.193 7.886 2.254 123 HD13 LEU 14 HD13 LEU 14 -18.109 6.649 3.509 124 HD21 LEU 14 HD21 LEU 14 -21.095 6.780 0.540 125 HD22 LEU 14 HD22 LEU 14 -19.417 6.723 0.000 126 HD23 LEU 14 HD23 LEU 14 -20.005 8.115 0.911 127 HN1 NH2 15 HN1 NH2 15 -18.959 2.475 -0.173 128 HN2 NH2 15 HN2 NH2 15 -20.170 2.730 -1.384
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