NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
6671 | 1jcp | 5138 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 1 1H1 ACE 1 8.974 0.191 -2.988 2 2H ACE 1 2H1 ACE 1 9.693 1.563 -2.107 3 3H ACE 1 3H1 ACE 1 9.497 -0.001 -1.287 4 H ILE 2 H ILE 2 7.336 -0.721 -0.854 5 HA ILE 2 HA ILE 2 5.036 1.164 -1.182 6 HB ILE 2 HB ILE 2 3.635 -0.605 0.010 7 1HG1 ILE 2 1HG1 ILE 2 4.439 -3.024 -0.327 8 2HG1 ILE 2 2HG1 ILE 2 6.080 -2.435 -0.432 9 1HG2 ILE 2 1HG2 ILE 2 4.870 -1.333 -2.703 10 2HG2 ILE 2 2HG2 ILE 2 3.307 -1.903 -2.061 11 3HG2 ILE 2 3HG2 ILE 2 3.539 -0.187 -2.413 12 1HD1 ILE 2 1HD1 ILE 2 4.221 -2.009 2.019 13 2HD1 ILE 2 2HD1 ILE 2 5.380 -3.347 1.846 14 3HD1 ILE 2 3HD1 ILE 2 5.978 -1.685 1.959 15 H TRP 3 H TRP 3 4.061 2.290 0.294 16 HA TRP 3 HA TRP 3 5.155 2.389 3.151 17 1HB TRP 3 1HB TRP 3 4.737 4.934 1.501 18 2HB TRP 3 2HB TRP 3 5.238 4.828 3.175 19 HD1 TRP 3 HD TRP 3 7.689 2.984 3.330 20 HE1 TRP 3 1HE TRP 3 9.939 3.196 1.963 21 HE3 TRP 3 3HE TRP 3 5.798 5.859 -0.434 22 HZ2 TRP 3 2HZ TRP 3 10.600 4.451 -0.513 23 HZ3 TRP 3 3HZ TRP 3 7.266 6.461 -2.326 24 HH2 TRP 3 HH TRP 3 9.629 5.775 -2.365 25 H GLY 4 H GLY 4 3.445 1.920 4.302 26 1HA GLY 4 1HA GLY 4 1.303 2.485 5.420 27 2HA GLY 4 2HA GLY 4 0.826 3.452 4.052 28 H GLU 5 H GLU 5 1.515 -0.057 4.842 29 HA GLU 5 HA GLU 5 -1.054 -0.827 3.378 30 1HB GLU 5 1HB GLU 5 0.832 -0.956 1.793 31 2HB GLU 5 2HB GLU 5 1.741 -2.019 2.862 32 1HG GLU 5 1HG GLU 5 0.207 -3.879 2.500 33 2HG GLU 5 2HG GLU 5 -1.027 -2.829 1.807 34 H SER 6 H SER 6 -1.970 -1.124 5.368 35 HA SER 6 HA SER 6 -1.344 -3.749 6.738 36 1HB SER 6 1HB SER 6 0.042 -2.079 8.010 37 2HB SER 6 2HB SER 6 -1.403 -1.124 8.368 38 HG SER 6 HG SER 6 -0.878 -2.584 10.023 39 H GLY 7 H GLY 7 -3.251 -4.497 5.995 40 1HA GLY 7 1HA GLY 7 -5.576 -5.066 6.810 41 2HA GLY 7 2HA GLY 7 -5.842 -3.405 7.284 42 H LYS 8 H LYS 8 -5.662 -1.805 5.375 43 HA LYS 8 HA LYS 8 -7.660 -2.578 3.328 44 1HB LYS 8 1HB LYS 8 -7.472 -0.287 4.414 45 2HB LYS 8 2HB LYS 8 -5.977 0.000 3.531 46 1HG LYS 8 1HG LYS 8 -7.295 -0.252 1.337 47 2HG LYS 8 2HG LYS 8 -8.767 -0.486 2.280 48 1HD LYS 8 1HD LYS 8 -8.473 1.807 3.313 49 2HD LYS 8 2HD LYS 8 -6.971 2.028 2.409 50 1HE LYS 8 1HE LYS 8 -8.258 1.827 0.217 51 2HE LYS 8 2HE LYS 8 -9.764 1.620 1.122 52 1HZ LYS 8 1HZ LYS 8 -9.436 3.944 0.465 53 2HZ LYS 8 2HZ LYS 8 -9.401 3.842 2.111 54 3HZ LYS 8 3HZ LYS 8 -7.998 4.033 1.268 55 H LEU 9 H LEU 9 -7.328 -3.266 1.295 56 HA LEU 9 HA LEU 9 -4.575 -3.918 0.359 57 1HB LEU 9 1HB LEU 9 -6.653 -5.419 0.216 58 2HB LEU 9 2HB LEU 9 -7.251 -4.419 -1.086 59 HG LEU 9 HG LEU 9 -4.680 -6.158 -1.123 60 1HD1 LEU 9 1HD1 LEU 9 -6.794 -7.476 -1.067 61 2HD1 LEU 9 2HD1 LEU 9 -7.407 -6.596 -2.489 62 3HD1 LEU 9 3HD1 LEU 9 -5.973 -7.643 -2.629 63 1HD2 LEU 9 1HD2 LEU 9 -4.648 -5.785 -3.621 64 2HD2 LEU 9 2HD2 LEU 9 -5.931 -4.561 -3.462 65 3HD2 LEU 9 3HD2 LEU 9 -4.326 -4.290 -2.739 66 H ILE 10 H ILE 10 -3.715 -1.889 0.097 67 HA ILE 10 HA ILE 10 -4.123 -0.622 -2.628 68 HB ILE 10 HB ILE 10 -3.732 1.680 -1.529 69 1HG1 ILE 10 1HG1 ILE 10 -5.040 2.109 0.618 70 2HG1 ILE 10 2HG1 ILE 10 -4.991 0.394 0.966 71 1HG2 ILE 10 1HG2 ILE 10 -6.138 2.171 -1.490 72 2HG2 ILE 10 2HG2 ILE 10 -5.781 1.025 -2.791 73 3HG2 ILE 10 3HG2 ILE 10 -6.531 0.447 -1.284 74 1HD1 ILE 10 1HD1 ILE 10 -3.260 1.737 2.213 75 2HD1 ILE 10 2HD1 ILE 10 -2.480 0.514 1.191 76 3HD1 ILE 10 3HD1 ILE 10 -2.505 2.225 0.681 77 1HN DNP 11 H DNP 11 -2.343 -2.319 -2.610 78 HA DNP 11 HA DNP 11 0.355 -1.179 -1.708 79 1HB DNP 11 1HB DNP 11 -0.428 -4.015 -2.560 80 2HB DNP 11 2HB DNP 11 1.193 -3.515 -2.135 81 3HG DNP 11 HG DNP 11 -1.181 -3.527 -0.202 82 H THR 12 H THR 12 -0.458 0.372 -3.737 83 HA THR 12 HA THR 12 1.342 -0.466 -6.100 84 HB THR 12 HB THR 12 -1.237 1.190 -6.208 85 HG1 THR 12 1HG THR 12 -1.393 -1.109 -5.854 86 1HG2 THR 12 1HG2 THR 12 0.577 0.140 -8.489 87 2HG2 THR 12 2HG2 THR 12 -0.997 0.945 -8.691 88 3HG2 THR 12 3HG2 THR 12 0.382 1.852 -8.036 89 H THR 13 H THR 13 2.954 0.579 -4.344 90 HA THR 13 HA THR 13 3.244 3.537 -4.995 91 HB THR 13 HB THR 13 3.324 2.289 -2.171 92 HG1 THR 13 1HG THR 13 1.304 2.887 -3.247 93 1HG2 THR 13 1HG2 THR 13 3.717 4.599 -1.312 94 2HG2 THR 13 2HG2 THR 13 5.090 4.069 -2.305 95 3HG2 THR 13 3HG2 THR 13 3.900 5.218 -2.973 96 H ALA 14 H ALA 14 5.204 3.907 -5.708 97 HA ALA 14 HA ALA 14 7.455 1.853 -5.340 98 1HB ALA 14 1HB ALA 14 6.775 2.296 -7.704 99 2HB ALA 14 2HB ALA 14 7.111 4.035 -7.505 100 3HB ALA 14 3HB ALA 14 8.434 2.848 -7.403 101 HXT ALA 14 HC ALA 14 9.538 3.890 -3.619 Start of MODEL 2 1 1H ACE 1 1H1 ACE 1 7.530 -0.143 -2.614 2 2H ACE 1 2H1 ACE 1 6.551 1.065 -3.476 3 3H ACE 1 3H1 ACE 1 7.425 1.535 -1.997 4 H ILE 2 H ILE 2 6.821 -0.736 -0.461 5 HA ILE 2 HA ILE 2 3.784 -0.846 -0.216 6 HB ILE 2 HB ILE 2 4.008 -2.626 1.383 7 1HG1 ILE 2 1HG1 ILE 2 6.581 -3.825 1.021 8 2HG1 ILE 2 2HG1 ILE 2 6.965 -2.152 1.325 9 1HG2 ILE 2 1HG2 ILE 2 5.344 -3.316 -1.282 10 2HG2 ILE 2 2HG2 ILE 2 4.537 -4.454 -0.173 11 3HG2 ILE 2 3HG2 ILE 2 3.601 -3.175 -0.951 12 1HD1 ILE 2 1HD1 ILE 2 6.902 -3.440 3.449 13 2HD1 ILE 2 2HD1 ILE 2 5.580 -2.251 3.484 14 3HD1 ILE 2 3HD1 ILE 2 5.227 -3.962 3.139 15 H TRP 3 H TRP 3 2.981 0.768 0.870 16 HA TRP 3 HA TRP 3 4.226 1.662 3.523 17 1HB TRP 3 1HB TRP 3 3.141 3.681 1.499 18 2HB TRP 3 2HB TRP 3 3.774 4.013 3.098 19 HD1 TRP 3 HD TRP 3 6.604 2.547 3.114 20 HE1 TRP 3 1HE TRP 3 8.620 3.236 1.551 21 HE3 TRP 3 3HE TRP 3 3.804 4.965 -0.408 22 HZ2 TRP 3 2HZ TRP 3 8.774 4.657 -0.918 23 HZ3 TRP 3 3HZ TRP 3 4.951 5.991 -2.342 24 HH2 TRP 3 HH TRP 3 7.391 5.829 -2.601 25 H GLY 4 H GLY 4 2.713 1.010 4.879 26 1HA GLY 4 1HA GLY 4 0.591 0.902 6.046 27 2HA GLY 4 2HA GLY 4 -0.053 2.045 4.896 28 H GLU 5 H GLU 5 1.019 -1.444 4.830 29 HA GLU 5 HA GLU 5 -1.481 -2.098 3.144 30 1HB GLU 5 1HB GLU 5 0.653 -2.255 1.941 31 2HB GLU 5 2HB GLU 5 1.275 -3.446 3.081 32 1HG GLU 5 1HG GLU 5 -0.265 -5.157 2.308 33 2HG GLU 5 2HG GLU 5 -1.308 -3.990 1.505 34 H SER 6 H SER 6 -2.510 -2.068 5.204 35 HA SER 6 HA SER 6 -2.854 -4.837 6.328 36 1HB SER 6 1HB SER 6 -1.942 -2.540 8.190 37 2HB SER 6 2HB SER 6 -2.725 -4.017 8.759 38 HG SER 6 HG SER 6 -0.452 -4.097 7.081 39 H GLY 7 H GLY 7 -4.769 -4.562 5.224 40 1HA GLY 7 1HA GLY 7 -7.253 -4.318 5.853 41 2HA GLY 7 2HA GLY 7 -6.912 -2.741 6.547 42 H LYS 8 H LYS 8 -5.840 -1.166 4.950 43 HA LYS 8 HA LYS 8 -7.510 -0.990 2.462 44 1HB LYS 8 1HB LYS 8 -6.990 1.009 3.941 45 2HB LYS 8 2HB LYS 8 -5.296 0.904 3.477 46 1HG LYS 8 1HG LYS 8 -6.024 1.247 1.022 47 2HG LYS 8 2HG LYS 8 -7.684 1.439 1.583 48 1HD LYS 8 1HD LYS 8 -6.972 3.421 3.000 49 2HD LYS 8 2HD LYS 8 -5.302 3.206 2.459 50 1HE LYS 8 1HE LYS 8 -6.029 3.609 0.049 51 2HE LYS 8 2HE LYS 8 -7.697 3.838 0.592 52 1HZ LYS 8 1HZ LYS 8 -6.927 5.734 1.954 53 2HZ LYS 8 2HZ LYS 8 -5.374 5.520 1.449 54 3HZ LYS 8 3HZ LYS 8 -6.538 5.970 0.369 55 H LEU 9 H LEU 9 -6.883 -1.997 0.655 56 HA LEU 9 HA LEU 9 -4.117 -3.047 0.306 57 1HB LEU 9 1HB LEU 9 -6.312 -4.282 -0.189 58 2HB LEU 9 2HB LEU 9 -6.499 -3.309 -1.628 59 HG LEU 9 HG LEU 9 -4.234 -5.355 -1.058 60 1HD1 LEU 9 1HD1 LEU 9 -6.477 -6.387 -1.386 61 2HD1 LEU 9 2HD1 LEU 9 -6.666 -5.539 -2.940 62 3HD1 LEU 9 3HD1 LEU 9 -5.392 -6.766 -2.734 63 1HD2 LEU 9 1HD2 LEU 9 -3.652 -5.167 -3.510 64 2HD2 LEU 9 2HD2 LEU 9 -4.757 -3.781 -3.673 65 3HD2 LEU 9 3HD2 LEU 9 -3.306 -3.667 -2.645 66 H ILE 10 H ILE 10 -2.941 -1.160 0.133 67 HA ILE 10 HA ILE 10 -2.710 -0.049 -2.698 68 HB ILE 10 HB ILE 10 -2.018 2.178 -1.691 69 1HG1 ILE 10 1HG1 ILE 10 -3.350 2.975 0.340 70 2HG1 ILE 10 2HG1 ILE 10 -3.629 1.302 0.783 71 1HG2 ILE 10 1HG2 ILE 10 -4.298 3.096 -1.842 72 2HG2 ILE 10 2HG2 ILE 10 -4.074 1.825 -3.054 73 3HG2 ILE 10 3HG2 ILE 10 -5.007 1.483 -1.578 74 1HD1 ILE 10 1HD1 ILE 10 -1.729 2.410 2.040 75 2HD1 ILE 10 2HD1 ILE 10 -1.165 0.981 1.155 76 3HD1 ILE 10 3HD1 ILE 10 -0.833 2.614 0.517 77 1HN DNP 11 H DNP 11 -1.412 -2.112 -2.320 78 HA DNP 11 HA DNP 11 1.247 -1.771 -1.057 79 1HB DNP 11 1HB DNP 11 0.176 -4.063 -2.805 80 2HB DNP 11 2HB DNP 11 1.703 -4.106 -1.953 81 3HG DNP 11 HG DNP 11 -1.020 -3.852 -0.559 82 H THR 12 H THR 12 0.234 -1.120 -4.328 83 HA THR 12 HA THR 12 3.163 -1.031 -5.304 84 HB THR 12 HB THR 12 0.605 -1.066 -6.981 85 HG1 THR 12 1HG THR 12 1.234 -3.006 -5.873 86 1HG2 THR 12 1HG2 THR 12 3.576 -1.244 -7.837 87 2HG2 THR 12 2HG2 THR 12 2.166 -1.467 -8.899 88 3HG2 THR 12 3HG2 THR 12 2.487 0.124 -8.180 89 H THR 13 H THR 13 3.152 0.988 -3.691 90 HA THR 13 HA THR 13 1.979 3.465 -5.056 91 HB THR 13 HB THR 13 2.658 3.134 -2.068 92 HG1 THR 13 1HG THR 13 0.480 2.938 -1.815 93 1HG2 THR 13 1HG2 THR 13 1.272 5.178 -1.776 94 2HG2 THR 13 2HG2 THR 13 2.638 5.542 -2.851 95 3HG2 THR 13 3HG2 THR 13 1.011 5.303 -3.534 96 H ALA 14 H ALA 14 3.433 4.706 -5.975 97 HA ALA 14 HA ALA 14 6.335 4.830 -4.943 98 1HB ALA 14 1HB ALA 14 5.429 4.829 -7.902 99 2HB ALA 14 2HB ALA 14 7.096 5.024 -7.308 100 3HB ALA 14 3HB ALA 14 6.242 3.490 -7.053 101 HXT ALA 14 HC ALA 14 5.988 8.176 -4.657 Start of MODEL 3 1 1H ACE 1 1H1 ACE 1 9.087 -1.092 -3.822 2 2H ACE 1 2H1 ACE 1 9.515 -1.305 -2.109 3 3H ACE 1 3H1 ACE 1 8.981 -2.710 -3.084 4 H ILE 2 H ILE 2 7.632 -2.568 -0.945 5 HA ILE 2 HA ILE 2 4.892 -1.624 -1.733 6 HB ILE 2 HB ILE 2 4.077 -2.829 0.373 7 1HG1 ILE 2 1HG1 ILE 2 5.385 -4.880 1.037 8 2HG1 ILE 2 2HG1 ILE 2 6.834 -4.196 0.330 9 1HG2 ILE 2 1HG2 ILE 2 5.302 -4.488 -1.902 10 2HG2 ILE 2 2HG2 ILE 2 3.966 -4.981 -0.831 11 3HG2 ILE 2 3HG2 ILE 2 3.743 -3.632 -1.952 12 1HD1 ILE 2 1HD1 ILE 2 5.250 -2.847 2.631 13 2HD1 ILE 2 2HD1 ILE 2 6.578 -4.002 2.883 14 3HD1 ILE 2 3HD1 ILE 2 6.911 -2.456 2.093 15 H TRP 3 H TRP 3 4.117 0.235 -1.272 16 HA TRP 3 HA TRP 3 4.892 1.683 1.303 17 1HB TRP 3 1HB TRP 3 4.965 3.080 -1.417 18 2HB TRP 3 2HB TRP 3 5.246 3.818 0.144 19 HD1 TRP 3 HD TRP 3 7.429 2.116 1.535 20 HE1 TRP 3 1HE TRP 3 9.863 1.655 0.616 21 HE3 TRP 3 3HE TRP 3 6.360 2.988 -3.374 22 HZ2 TRP 3 2HZ TRP 3 10.977 1.640 -2.009 23 HZ3 TRP 3 3HZ TRP 3 8.120 2.641 -5.057 24 HH2 TRP 3 HH TRP 3 10.397 1.977 -4.391 25 H GLY 4 H GLY 4 3.021 1.955 2.253 26 1HA GLY 4 1HA GLY 4 0.964 3.541 2.313 27 2HA GLY 4 2HA GLY 4 0.537 2.978 0.723 28 H GLU 5 H GLU 5 1.232 1.477 3.992 29 HA GLU 5 HA GLU 5 -1.181 -0.352 3.521 30 1HB GLU 5 1HB GLU 5 1.586 -0.921 4.640 31 2HB GLU 5 2HB GLU 5 0.297 -1.540 5.614 32 1HG GLU 5 1HG GLU 5 0.584 -3.325 4.299 33 2HG GLU 5 2HG GLU 5 -0.764 -2.582 3.485 34 H SER 6 H SER 6 -2.864 0.271 4.583 35 HA SER 6 HA SER 6 -2.837 0.475 7.505 36 1HB SER 6 1HB SER 6 -3.428 3.109 5.979 37 2HB SER 6 2HB SER 6 -4.008 2.821 7.621 38 HG SER 6 HG SER 6 -1.292 2.453 6.960 39 H GLY 7 H GLY 7 -4.211 -1.272 7.186 40 1HA GLY 7 1HA GLY 7 -6.516 -2.064 7.502 41 2HA GLY 7 2HA GLY 7 -7.161 -0.576 6.843 42 H LYS 8 H LYS 8 -6.733 -0.253 4.490 43 HA LYS 8 HA LYS 8 -7.574 -2.694 2.934 44 1HB LYS 8 1HB LYS 8 -8.670 -0.425 2.642 45 2HB LYS 8 2HB LYS 8 -7.164 0.223 2.004 46 1HG LYS 8 1HG LYS 8 -7.301 -1.460 0.081 47 2HG LYS 8 2HG LYS 8 -8.816 -2.071 0.749 48 1HD LYS 8 1HD LYS 8 -9.857 0.246 0.465 49 2HD LYS 8 2HD LYS 8 -8.323 0.844 -0.143 50 1HE LYS 8 1HE LYS 8 -9.682 0.480 -2.079 51 2HE LYS 8 2HE LYS 8 -8.455 -0.782 -2.108 52 1HZ LYS 8 1HZ LYS 8 -11.271 -1.137 -1.142 53 2HZ LYS 8 2HZ LYS 8 -10.677 -1.675 -2.584 54 3HZ LYS 8 3HZ LYS 8 -10.135 -2.331 -1.171 55 H LEU 9 H LEU 9 -6.253 -3.838 1.619 56 HA LEU 9 HA LEU 9 -3.319 -3.307 1.645 57 1HB LEU 9 1HB LEU 9 -4.370 -5.610 1.968 58 2HB LEU 9 2HB LEU 9 -4.937 -5.558 0.327 59 HG LEU 9 HG LEU 9 -2.166 -5.165 -0.070 60 1HD1 LEU 9 1HD1 LEU 9 -1.618 -5.587 2.370 61 2HD1 LEU 9 2HD1 LEU 9 -2.395 -7.187 2.266 62 3HD1 LEU 9 3HD1 LEU 9 -0.942 -6.841 1.314 63 1HD2 LEU 9 1HD2 LEU 9 -3.606 -6.739 -1.350 64 2HD2 LEU 9 2HD2 LEU 9 -2.107 -7.529 -0.826 65 3HD2 LEU 9 3HD2 LEU 9 -3.636 -7.872 0.024 66 H ILE 10 H ILE 10 -3.331 -1.353 0.536 67 HA ILE 10 HA ILE 10 -2.981 -1.619 -2.482 68 HB ILE 10 HB ILE 10 -3.854 0.788 -2.685 69 1HG1 ILE 10 1HG1 ILE 10 -5.936 1.323 -1.294 70 2HG1 ILE 10 2HG1 ILE 10 -5.404 0.163 -0.098 71 1HG2 ILE 10 1HG2 ILE 10 -6.127 0.006 -3.249 72 2HG2 ILE 10 2HG2 ILE 10 -4.925 -1.205 -3.718 73 3HG2 ILE 10 3HG2 ILE 10 -5.907 -1.456 -2.255 74 1HD1 ILE 10 1HD1 ILE 10 -4.871 2.556 0.489 75 2HD1 ILE 10 2HD1 ILE 10 -3.379 1.599 0.380 76 3HD1 ILE 10 3HD1 ILE 10 -3.839 2.701 -0.949 77 1HN DNP 11 H DNP 11 -0.930 -2.132 -1.229 78 HA DNP 11 HA DNP 11 0.710 0.280 -0.440 79 1HB DNP 11 1HB DNP 11 1.465 -2.687 -0.390 80 2HB DNP 11 2HB DNP 11 2.398 -1.335 0.249 81 3HG DNP 11 HG DNP 11 -0.245 -1.330 1.530 82 H THR 12 H THR 12 0.415 0.985 -2.957 83 HA THR 12 HA THR 12 2.633 -0.209 -4.652 84 HB THR 12 HB THR 12 0.394 1.744 -5.412 85 HG1 THR 12 1HG THR 12 -0.141 -0.449 -4.839 86 1HG2 THR 12 1HG2 THR 12 2.386 0.202 -7.212 87 2HG2 THR 12 2HG2 THR 12 0.988 1.150 -7.774 88 3HG2 THR 12 3HG2 THR 12 2.354 1.970 -6.988 89 H THR 13 H THR 13 1.662 3.243 -4.472 90 HA THR 13 HA THR 13 4.397 3.975 -3.362 91 HB THR 13 HB THR 13 3.317 5.099 -6.013 92 HG1 THR 13 1HG THR 13 4.357 2.974 -5.898 93 1HG2 THR 13 1HG2 THR 13 5.511 6.305 -6.154 94 2HG2 THR 13 2HG2 THR 13 4.580 6.881 -4.753 95 3HG2 THR 13 3HG2 THR 13 5.945 5.755 -4.514 96 H ALA 14 H ALA 14 3.908 5.071 -1.625 97 HA ALA 14 HA ALA 14 1.354 6.675 -1.352 98 1HB ALA 14 1HB ALA 14 1.995 6.828 1.056 99 2HB ALA 14 2HB ALA 14 2.003 5.148 0.493 100 3HB ALA 14 3HB ALA 14 3.543 6.011 0.726 101 HXT ALA 14 HC ALA 14 2.628 9.763 -1.949 Start of MODEL 4 1 1H ACE 1 1H1 ACE 1 8.819 -3.112 -3.302 2 2H ACE 1 2H1 ACE 1 9.039 -1.470 -3.956 3 3H ACE 1 3H1 ACE 1 9.450 -1.801 -2.257 4 H ILE 2 H ILE 2 7.482 -2.986 -1.154 5 HA ILE 2 HA ILE 2 4.818 -1.802 -1.883 6 HB ILE 2 HB ILE 2 3.909 -3.070 0.144 7 1HG1 ILE 2 1HG1 ILE 2 5.059 -5.252 0.680 8 2HG1 ILE 2 2HG1 ILE 2 6.557 -4.636 0.016 9 1HG2 ILE 2 1HG2 ILE 2 5.013 -4.674 -2.230 10 2HG2 ILE 2 2HG2 ILE 2 3.641 -5.130 -1.189 11 3HG2 ILE 2 3HG2 ILE 2 3.523 -3.701 -2.223 12 1HD1 ILE 2 1HD1 ILE 2 5.066 -3.315 2.396 13 2HD1 ILE 2 2HD1 ILE 2 6.306 -4.578 2.576 14 3HD1 ILE 2 3HD1 ILE 2 6.753 -3.015 1.882 15 H TRP 3 H TRP 3 4.160 0.065 -1.291 16 HA TRP 3 HA TRP 3 5.052 1.297 1.356 17 1HB TRP 3 1HB TRP 3 5.193 2.852 -1.276 18 2HB TRP 3 2HB TRP 3 5.534 3.473 0.322 19 HD1 TRP 3 HD TRP 3 7.615 1.559 1.582 20 HE1 TRP 3 1HE TRP 3 10.004 0.991 0.607 21 HE3 TRP 3 3HE TRP 3 6.552 2.759 -3.256 22 HZ2 TRP 3 2HZ TRP 3 11.086 1.045 -2.031 23 HZ3 TRP 3 3HZ TRP 3 8.266 2.388 -4.981 24 HH2 TRP 3 HH TRP 3 10.502 1.543 -4.384 25 H GLY 4 H GLY 4 3.214 1.648 2.346 26 1HA GLY 4 1HA GLY 4 1.260 3.351 2.512 27 2HA GLY 4 2HA GLY 4 0.788 2.900 0.900 28 H GLU 5 H GLU 5 1.407 1.165 4.063 29 HA GLU 5 HA GLU 5 -1.137 -0.455 3.512 30 1HB GLU 5 1HB GLU 5 1.597 -1.300 4.538 31 2HB GLU 5 2HB GLU 5 0.275 -1.896 5.483 32 1HG GLU 5 1HG GLU 5 0.413 -3.594 4.039 33 2HG GLU 5 2HG GLU 5 -0.880 -2.695 3.297 34 H SER 6 H SER 6 -2.752 0.204 4.648 35 HA SER 6 HA SER 6 -2.671 0.196 7.575 36 1HB SER 6 1HB SER 6 -3.090 2.970 6.252 37 2HB SER 6 2HB SER 6 -3.669 2.605 7.879 38 HG SER 6 HG SER 6 -0.995 2.098 7.143 39 H GLY 7 H GLY 7 -4.170 -1.421 7.159 40 1HA GLY 7 1HA GLY 7 -6.524 -2.066 7.460 41 2HA GLY 7 2HA GLY 7 -7.067 -0.495 6.912 42 H LYS 8 H LYS 8 -6.645 -0.044 4.580 43 HA LYS 8 HA LYS 8 -7.660 -2.314 2.874 44 1HB LYS 8 1HB LYS 8 -8.613 0.034 2.753 45 2HB LYS 8 2HB LYS 8 -7.075 0.628 2.137 46 1HG LYS 8 1HG LYS 8 -7.339 -0.911 0.109 47 2HG LYS 8 2HG LYS 8 -8.883 -1.468 0.756 48 1HD LYS 8 1HD LYS 8 -9.774 0.926 0.642 49 2HD LYS 8 2HD LYS 8 -8.211 1.463 0.050 50 1HE LYS 8 1HE LYS 8 -9.613 1.315 -1.884 51 2HE LYS 8 2HE LYS 8 -8.472 -0.019 -2.014 52 1HZ LYS 8 1HZ LYS 8 -11.294 -0.253 -1.029 53 2HZ LYS 8 2HZ LYS 8 -10.753 -0.733 -2.512 54 3HZ LYS 8 3HZ LYS 8 -10.240 -1.514 -1.152 55 H LEU 9 H LEU 9 -6.416 -3.460 1.492 56 HA LEU 9 HA LEU 9 -3.458 -3.093 1.503 57 1HB LEU 9 1HB LEU 9 -4.628 -5.350 1.719 58 2HB LEU 9 2HB LEU 9 -5.211 -5.180 0.092 59 HG LEU 9 HG LEU 9 -2.429 -4.915 -0.327 60 1HD1 LEU 9 1HD1 LEU 9 -1.871 -5.492 2.080 61 2HD1 LEU 9 2HD1 LEU 9 -2.734 -7.041 1.906 62 3HD1 LEU 9 3HD1 LEU 9 -1.277 -6.723 0.950 63 1HD2 LEU 9 1HD2 LEU 9 -3.967 -6.342 -1.663 64 2HD2 LEU 9 2HD2 LEU 9 -2.506 -7.236 -1.203 65 3HD2 LEU 9 3HD2 LEU 9 -4.039 -7.542 -0.348 66 H ILE 10 H ILE 10 -3.358 -1.093 0.500 67 HA ILE 10 HA ILE 10 -3.074 -1.210 -2.536 68 HB ILE 10 HB ILE 10 -3.787 1.256 -2.587 69 1HG1 ILE 10 1HG1 ILE 10 -5.806 1.847 -1.129 70 2HG1 ILE 10 2HG1 ILE 10 -5.335 0.590 -0.009 71 1HG2 ILE 10 1HG2 ILE 10 -6.117 0.659 -3.149 72 2HG2 ILE 10 2HG2 ILE 10 -5.005 -0.600 -3.708 73 3HG2 ILE 10 3HG2 ILE 10 -5.978 -0.869 -2.243 74 1HD1 ILE 10 1HD1 ILE 10 -4.634 2.906 0.697 75 2HD1 ILE 10 2HD1 ILE 10 -3.212 1.859 0.510 76 3HD1 ILE 10 3HD1 ILE 10 -3.614 3.061 -0.750 77 1HN DNP 11 H DNP 11 -1.046 -1.932 -1.354 78 HA DNP 11 HA DNP 11 0.764 0.316 -0.461 79 1HB DNP 11 1HB DNP 11 1.320 -2.694 -0.594 80 2HB DNP 11 2HB DNP 11 2.343 -1.448 0.118 81 3HG DNP 11 HG DNP 11 -0.277 -1.343 1.431 82 H THR 12 H THR 12 0.440 1.133 -2.963 83 HA THR 12 HA THR 12 2.577 -0.064 -4.734 84 HB THR 12 HB THR 12 0.510 2.120 -5.335 85 HG1 THR 12 1HG THR 12 -0.390 0.380 -6.527 86 1HG2 THR 12 1HG2 THR 12 2.332 0.513 -7.256 87 2HG2 THR 12 2HG2 THR 12 1.032 1.631 -7.738 88 3HG2 THR 12 3HG2 THR 12 2.477 2.257 -6.919 89 H THR 13 H THR 13 1.928 3.443 -4.412 90 HA THR 13 HA THR 13 4.666 3.882 -3.162 91 HB THR 13 HB THR 13 3.837 5.171 -5.827 92 HG1 THR 13 1HG THR 13 4.660 2.945 -5.717 93 1HG2 THR 13 1HG2 THR 13 6.144 6.153 -5.819 94 2HG2 THR 13 2HG2 THR 13 5.204 6.779 -4.446 95 3HG2 THR 13 3HG2 THR 13 6.436 5.515 -4.181 96 H ALA 14 H ALA 14 3.635 4.474 -1.327 97 HA ALA 14 HA ALA 14 2.555 7.294 -1.230 98 1HB ALA 14 1HB ALA 14 0.495 6.647 0.068 99 2HB ALA 14 2HB ALA 14 0.454 5.971 -1.572 100 3HB ALA 14 3HB ALA 14 0.850 4.922 -0.192 101 HXT ALA 14 HC ALA 14 4.322 7.469 1.642 Start of MODEL 5 1 1H ACE 1 1H1 ACE 1 4.098 1.197 10.252 2 2H ACE 1 2H1 ACE 1 4.990 1.346 8.716 3 3H ACE 1 3H1 ACE 1 3.467 2.240 8.939 4 H ILE 2 H ILE 2 1.640 0.661 9.698 5 HA ILE 2 HA ILE 2 1.702 -2.017 8.335 6 HB ILE 2 HB ILE 2 -0.656 -2.342 9.223 7 1HG1 ILE 2 1HG1 ILE 2 -1.216 -1.197 11.407 8 2HG1 ILE 2 2HG1 ILE 2 -0.040 0.053 11.068 9 1HG2 ILE 2 1HG2 ILE 2 1.628 -2.082 11.262 10 2HG2 ILE 2 2HG2 ILE 2 0.180 -3.106 11.421 11 3HG2 ILE 2 3HG2 ILE 2 1.363 -3.446 10.151 12 1HD1 ILE 2 1HD1 ILE 2 -2.491 0.631 10.583 13 2HD1 ILE 2 2HD1 ILE 2 -1.431 0.902 9.194 14 3HD1 ILE 2 3HD1 ILE 2 -2.481 -0.544 9.247 15 H TRP 3 H TRP 3 0.859 -2.520 6.509 16 HA TRP 3 HA TRP 3 -0.914 -0.574 4.974 17 1HB TRP 3 1HB TRP 3 1.613 -1.761 3.694 18 2HB TRP 3 2HB TRP 3 0.431 -0.733 2.922 19 HD1 TRP 3 HD TRP 3 0.141 1.815 4.606 20 HE1 TRP 3 1HE TRP 3 2.080 3.477 5.285 21 HE3 TRP 3 3HE TRP 3 3.950 -1.525 4.066 22 HZ2 TRP 3 2HZ TRP 3 4.904 3.159 5.553 23 HZ3 TRP 3 3HZ TRP 3 6.251 -0.810 4.613 24 HH2 TRP 3 HH TRP 3 6.722 1.493 5.344 25 H GLY 4 H GLY 4 -2.599 -1.771 4.466 26 1HA GLY 4 1HA GLY 4 -2.704 -4.726 4.263 27 2HA GLY 4 2HA GLY 4 -4.002 -3.615 3.906 28 H GLU 5 H GLU 5 -1.086 -5.152 2.399 29 HA GLU 5 HA GLU 5 -1.665 -4.043 -0.237 30 1HB GLU 5 1HB GLU 5 0.513 -5.685 0.926 31 2HB GLU 5 2HB GLU 5 0.026 -6.375 -0.586 32 1HG GLU 5 1HG GLU 5 1.659 -4.907 -1.242 33 2HG GLU 5 2HG GLU 5 0.192 -4.062 -1.685 34 H SER 6 H SER 6 -3.416 -4.486 -1.251 35 HA SER 6 HA SER 6 -3.895 -7.190 -2.367 36 1HB SER 6 1HB SER 6 -5.139 -7.414 -0.168 37 2HB SER 6 2HB SER 6 -6.124 -6.004 -0.565 38 HG SER 6 HG SER 6 -5.941 -8.448 -2.013 39 H GLY 7 H GLY 7 -3.531 -6.171 -4.292 40 1HA GLY 7 1HA GLY 7 -4.770 -5.390 -6.340 41 2HA GLY 7 2HA GLY 7 -5.758 -4.325 -5.372 42 H LYS 8 H LYS 8 -4.048 -2.820 -3.931 43 HA LYS 8 HA LYS 8 -2.977 -0.965 -5.907 44 1HB LYS 8 1HB LYS 8 -2.270 0.473 -4.096 45 2HB LYS 8 2HB LYS 8 -3.927 -0.057 -3.947 46 1HG LYS 8 1HG LYS 8 -3.237 -1.689 -2.119 47 2HG LYS 8 2HG LYS 8 -1.567 -1.136 -2.262 48 1HD LYS 8 1HD LYS 8 -2.249 1.209 -1.629 49 2HD LYS 8 2HD LYS 8 -3.937 0.734 -1.625 50 1HE LYS 8 1HE LYS 8 -3.332 0.822 0.665 51 2HE LYS 8 2HE LYS 8 -3.474 -0.896 0.299 52 1HZ LYS 8 1HZ LYS 8 -1.459 -0.379 1.589 53 2HZ LYS 8 2HZ LYS 8 -1.023 -0.992 0.126 54 3HZ LYS 8 3HZ LYS 8 -0.897 0.630 0.409 55 H LEU 9 H LEU 9 -1.139 -0.857 -6.878 56 HA LEU 9 HA LEU 9 1.085 -2.712 -6.354 57 1HB LEU 9 1HB LEU 9 2.066 -2.000 -8.378 58 2HB LEU 9 2HB LEU 9 0.376 -2.286 -8.596 59 HG LEU 9 HG LEU 9 1.130 -0.518 -9.985 60 1HD1 LEU 9 1HD1 LEU 9 -0.514 1.251 -9.632 61 2HD1 LEU 9 2HD1 LEU 9 -1.232 -0.300 -9.152 62 3HD1 LEU 9 3HD1 LEU 9 -0.676 0.852 -7.908 63 1HD2 LEU 9 1HD2 LEU 9 3.061 0.369 -8.641 64 2HD2 LEU 9 2HD2 LEU 9 2.044 1.647 -9.336 65 3HD2 LEU 9 3HD2 LEU 9 1.917 1.261 -7.607 66 H ILE 10 H ILE 10 0.704 -0.069 -4.542 67 HA ILE 10 HA ILE 10 3.619 0.204 -4.070 68 HB ILE 10 HB ILE 10 3.340 2.038 -5.579 69 1HG1 ILE 10 1HG1 ILE 10 4.251 3.912 -4.213 70 2HG1 ILE 10 2HG1 ILE 10 3.767 3.110 -2.727 71 1HG2 ILE 10 1HG2 ILE 10 0.939 2.660 -5.295 72 2HG2 ILE 10 2HG2 ILE 10 1.293 3.371 -3.702 73 3HG2 ILE 10 3HG2 ILE 10 2.004 4.070 -5.175 74 1HD1 ILE 10 1HD1 ILE 10 6.226 2.818 -3.279 75 2HD1 ILE 10 2HD1 ILE 10 5.403 1.251 -3.161 76 3HD1 ILE 10 3HD1 ILE 10 5.789 1.930 -4.763 77 1HN DNP 11 H DNP 11 3.598 -0.533 -1.942 78 HA DNP 11 HA DNP 11 1.287 -0.273 -0.146 79 1HB DNP 11 1HB DNP 11 4.074 -1.424 0.327 80 2HB DNP 11 2HB DNP 11 2.774 -1.474 1.492 81 3HG DNP 11 HG DNP 11 3.005 -3.201 -0.920 82 H THR 12 H THR 12 1.466 2.283 -0.420 83 HA THR 12 HA THR 12 2.641 3.327 2.187 84 HB THR 12 HB THR 12 2.829 4.758 -0.539 85 HG1 THR 12 1HG THR 12 5.067 4.509 -0.085 86 1HG2 THR 12 1HG2 THR 12 4.231 6.438 0.689 87 2HG2 THR 12 2HG2 THR 12 2.587 6.410 1.357 88 3HG2 THR 12 3HG2 THR 12 3.916 5.609 2.233 89 H THR 13 H THR 13 0.713 4.951 -0.384 90 HA THR 13 HA THR 13 -1.686 4.997 1.520 91 HB THR 13 HB THR 13 -2.342 7.154 0.453 92 HG1 THR 13 1HG THR 13 -1.263 7.369 -1.347 93 1HG2 THR 13 1HG2 THR 13 -1.203 7.185 2.683 94 2HG2 THR 13 2HG2 THR 13 0.384 7.290 1.879 95 3HG2 THR 13 3HG2 THR 13 -0.791 8.616 1.709 96 H ALA 14 H ALA 14 -1.184 5.494 -2.020 97 HA ALA 14 HA ALA 14 -3.165 3.270 -2.596 98 1HB ALA 14 1HB ALA 14 -4.641 5.285 -2.383 99 2HB ALA 14 2HB ALA 14 -3.674 6.155 -3.599 100 3HB ALA 14 3HB ALA 14 -4.598 4.704 -4.059 101 HXT ALA 14 HC ALA 14 -0.787 4.928 -5.447 Start of MODEL 6 1 1H ACE 1 1H1 ACE 1 3.782 2.948 8.441 2 2H ACE 1 2H1 ACE 1 4.338 2.036 9.878 3 3H ACE 1 3H1 ACE 1 5.186 1.862 8.320 4 H ILE 2 H ILE 2 1.823 1.708 9.467 5 HA ILE 2 HA ILE 2 1.533 -1.121 8.498 6 HB ILE 2 HB ILE 2 -0.817 -1.038 9.465 7 1HG1 ILE 2 1HG1 ILE 2 -1.162 0.455 11.476 8 2HG1 ILE 2 2HG1 ILE 2 0.138 1.498 10.941 9 1HG2 ILE 2 1HG2 ILE 2 1.555 -0.772 11.401 10 2HG2 ILE 2 2HG2 ILE 2 0.004 -1.584 11.732 11 3HG2 ILE 2 3HG2 ILE 2 1.093 -2.236 10.500 12 1HD1 ILE 2 1HD1 ILE 2 -2.249 2.290 10.431 13 2HD1 ILE 2 2HD1 ILE 2 -1.214 2.245 8.998 14 3HD1 ILE 2 3HD1 ILE 2 -2.419 0.952 9.270 15 H TRP 3 H TRP 3 0.627 -1.764 6.753 16 HA TRP 3 HA TRP 3 -1.010 0.118 5.003 17 1HB TRP 3 1HB TRP 3 1.375 -1.439 3.852 18 2HB TRP 3 2HB TRP 3 0.270 -0.413 2.973 19 HD1 TRP 3 HD TRP 3 0.254 2.344 4.328 20 HE1 TRP 3 1HE TRP 3 2.354 3.891 4.746 21 HE3 TRP 3 3HE TRP 3 3.733 -1.375 4.134 22 HZ2 TRP 3 2HZ TRP 3 5.148 3.351 4.986 23 HZ3 TRP 3 3HZ TRP 3 6.106 -0.811 4.527 24 HH2 TRP 3 HH TRP 3 6.804 1.513 4.946 25 H GLY 4 H GLY 4 -2.800 -0.989 4.667 26 1HA GLY 4 1HA GLY 4 -3.142 -3.931 4.829 27 2HA GLY 4 2HA GLY 4 -4.358 -2.769 4.361 28 H GLU 5 H GLU 5 -1.585 -4.672 3.004 29 HA GLU 5 HA GLU 5 -2.133 -3.846 0.268 30 1HB GLU 5 1HB GLU 5 -0.078 -5.525 1.596 31 2HB GLU 5 2HB GLU 5 -0.643 -6.335 0.174 32 1HG GLU 5 1HG GLU 5 1.103 -5.090 -0.641 33 2HG GLU 5 2HG GLU 5 -0.296 -4.192 -1.185 34 H SER 6 H SER 6 -3.874 -4.279 -0.747 35 HA SER 6 HA SER 6 -4.618 -7.057 -1.477 36 1HB SER 6 1HB SER 6 -5.904 -6.864 0.679 37 2HB SER 6 2HB SER 6 -6.705 -5.397 0.110 38 HG SER 6 HG SER 6 -7.591 -6.622 -1.591 39 H GLY 7 H GLY 7 -4.143 -6.388 -3.526 40 1HA GLY 7 1HA GLY 7 -5.228 -5.759 -5.695 41 2HA GLY 7 2HA GLY 7 -6.132 -4.484 -4.915 42 H LYS 8 H LYS 8 -4.309 -2.973 -3.618 43 HA LYS 8 HA LYS 8 -3.019 -1.494 -5.774 44 1HB LYS 8 1HB LYS 8 -2.219 0.092 -4.123 45 2HB LYS 8 2HB LYS 8 -3.921 -0.267 -3.972 46 1HG LYS 8 1HG LYS 8 -3.407 -1.753 -1.949 47 2HG LYS 8 2HG LYS 8 -1.705 -1.304 -2.078 48 1HD LYS 8 1HD LYS 8 -2.291 1.129 -1.732 49 2HD LYS 8 2HD LYS 8 -3.998 0.734 -1.753 50 1HE LYS 8 1HE LYS 8 -3.496 1.038 0.538 51 2HE LYS 8 2HE LYS 8 -3.681 -0.703 0.354 52 1HZ LYS 8 1HZ LYS 8 -1.228 -0.890 0.308 53 2HZ LYS 8 2HZ LYS 8 -1.059 0.749 0.418 54 3HZ LYS 8 3HZ LYS 8 -1.707 -0.105 1.673 55 H LEU 9 H LEU 9 -1.188 -1.793 -6.727 56 HA LEU 9 HA LEU 9 0.847 -3.709 -5.816 57 1HB LEU 9 1HB LEU 9 1.931 -3.462 -7.897 58 2HB LEU 9 2HB LEU 9 0.225 -3.633 -8.120 59 HG LEU 9 HG LEU 9 1.171 -2.218 -9.773 60 1HD1 LEU 9 1HD1 LEU 9 -0.315 -0.281 -9.802 61 2HD1 LEU 9 2HD1 LEU 9 -1.179 -1.655 -9.084 62 3HD1 LEU 9 3HD1 LEU 9 -0.550 -0.350 -8.043 63 1HD2 LEU 9 1HD2 LEU 9 3.144 -1.271 -8.532 64 2HD2 LEU 9 2HD2 LEU 9 2.264 -0.058 -9.485 65 3HD2 LEU 9 3HD2 LEU 9 2.062 -0.112 -7.721 66 H ILE 10 H ILE 10 0.678 -0.723 -4.578 67 HA ILE 10 HA ILE 10 3.606 -0.626 -4.043 68 HB ILE 10 HB ILE 10 3.494 0.945 -5.837 69 1HG1 ILE 10 1HG1 ILE 10 4.546 2.935 -4.773 70 2HG1 ILE 10 2HG1 ILE 10 3.968 2.441 -3.189 71 1HG2 ILE 10 1HG2 ILE 10 1.129 1.799 -5.681 72 2HG2 ILE 10 2HG2 ILE 10 1.579 2.759 -4.250 73 3HG2 ILE 10 3HG2 ILE 10 2.323 3.100 -5.827 74 1HD1 ILE 10 1HD1 ILE 10 5.917 0.767 -4.925 75 2HD1 ILE 10 2HD1 ILE 10 6.400 1.861 -3.602 76 3HD1 ILE 10 3HD1 ILE 10 5.444 0.411 -3.243 77 1HN DNP 11 H DNP 11 3.451 -1.065 -1.841 78 HA DNP 11 HA DNP 11 1.147 -0.317 -0.167 79 1HB DNP 11 1HB DNP 11 3.799 -1.669 0.532 80 2HB DNP 11 2HB DNP 11 2.480 -1.436 1.652 81 3HG DNP 11 HG DNP 11 2.581 -3.474 -0.525 82 H THR 12 H THR 12 1.606 2.153 -0.753 83 HA THR 12 HA THR 12 2.969 3.370 1.687 84 HB THR 12 HB THR 12 3.170 4.459 -1.190 85 HG1 THR 12 1HG THR 12 5.031 3.184 0.520 86 1HG2 THR 12 1HG2 THR 12 4.855 6.043 -0.219 87 2HG2 THR 12 2HG2 THR 12 3.266 6.310 0.526 88 3HG2 THR 12 3HG2 THR 12 4.530 5.428 1.420 89 H THR 13 H THR 13 1.062 4.860 -0.994 90 HA THR 13 HA THR 13 -1.191 5.416 1.002 91 HB THR 13 HB THR 13 -1.521 7.630 -0.154 92 HG1 THR 13 1HG THR 13 1.153 7.323 -0.981 93 1HG2 THR 13 1HG2 THR 13 -0.455 7.558 2.112 94 2HG2 THR 13 2HG2 THR 13 1.152 7.390 1.363 95 3HG2 THR 13 3HG2 THR 13 0.205 8.877 1.117 96 H ALA 14 H ALA 14 -0.819 5.983 -2.530 97 HA ALA 14 HA ALA 14 -3.564 5.012 -3.040 98 1HB ALA 14 1HB ALA 14 -2.525 6.832 -4.396 99 2HB ALA 14 2HB ALA 14 -1.320 5.694 -5.053 100 3HB ALA 14 3HB ALA 14 -3.047 5.493 -5.433 101 HXT ALA 14 HC ALA 14 -0.976 2.075 -4.172 Start of MODEL 7 1 1H ACE 1 1H1 ACE 1 2.885 3.329 8.301 2 2H ACE 1 2H1 ACE 1 3.243 2.507 9.851 3 3H ACE 1 3H1 ACE 1 4.171 2.103 8.384 4 H ILE 2 H ILE 2 0.733 2.408 9.241 5 HA ILE 2 HA ILE 2 0.214 -0.486 8.517 6 HB ILE 2 HB ILE 2 -2.067 -0.230 9.377 7 1HG1 ILE 2 1HG1 ILE 2 -2.184 1.834 11.217 8 2HG1 ILE 2 2HG1 ILE 2 -1.329 2.665 9.943 9 1HG2 ILE 2 1HG2 ILE 2 0.094 0.354 11.466 10 2HG2 ILE 2 2HG2 ILE 2 -1.487 -0.412 11.751 11 3HG2 ILE 2 3HG2 ILE 2 -0.283 -1.230 10.746 12 1HD1 ILE 2 1HD1 ILE 2 -3.794 2.999 9.773 13 2HD1 ILE 2 2HD1 ILE 2 -3.263 2.094 8.341 14 3HD1 ILE 2 3HD1 ILE 2 -4.073 1.245 9.680 15 H TRP 3 H TRP 3 -0.561 -1.078 6.657 16 HA TRP 3 HA TRP 3 -1.925 0.905 4.801 17 1HB TRP 3 1HB TRP 3 0.476 -0.785 3.899 18 2HB TRP 3 2HB TRP 3 -0.517 0.208 2.864 19 HD1 TRP 3 HD TRP 3 -0.645 3.008 4.270 20 HE1 TRP 3 1HE TRP 3 1.444 4.556 4.752 21 HE3 TRP 3 3HE TRP 3 2.836 -0.709 4.175 22 HZ2 TRP 3 2HZ TRP 3 4.222 4.014 5.083 23 HZ3 TRP 3 3HZ TRP 3 5.192 -0.149 4.662 24 HH2 TRP 3 HH TRP 3 5.877 2.174 5.106 25 H GLY 4 H GLY 4 -3.740 -0.057 4.277 26 1HA GLY 4 1HA GLY 4 -4.307 -2.982 4.374 27 2HA GLY 4 2HA GLY 4 -5.399 -1.726 3.841 28 H GLU 5 H GLU 5 -2.574 -3.674 2.676 29 HA GLU 5 HA GLU 5 -2.801 -2.797 -0.057 30 1HB GLU 5 1HB GLU 5 -1.017 -4.617 1.418 31 2HB GLU 5 2HB GLU 5 -1.542 -5.455 -0.002 32 1HG GLU 5 1HG GLU 5 0.397 -4.379 -0.697 33 2HG GLU 5 2HG GLU 5 -0.883 -3.447 -1.435 34 H SER 6 H SER 6 -4.152 -3.202 -1.562 35 HA SER 6 HA SER 6 -5.299 -5.926 -2.090 36 1HB SER 6 1HB SER 6 -6.949 -4.970 -0.438 37 2HB SER 6 2HB SER 6 -7.224 -3.576 -1.490 38 HG SER 6 HG SER 6 -8.745 -5.236 -1.795 39 H GLY 7 H GLY 7 -4.397 -5.963 -4.064 40 1HA GLY 7 1HA GLY 7 -4.805 -5.594 -6.491 41 2HA GLY 7 2HA GLY 7 -5.362 -3.968 -6.196 42 H LYS 8 H LYS 8 -3.553 -2.530 -5.134 43 HA LYS 8 HA LYS 8 -1.379 -2.393 -7.093 44 1HB LYS 8 1HB LYS 8 -0.639 -0.356 -6.057 45 2HB LYS 8 2HB LYS 8 -2.368 -0.361 -6.309 46 1HG LYS 8 1HG LYS 8 -2.720 -0.822 -3.820 47 2HG LYS 8 2HG LYS 8 -0.972 -0.784 -3.583 48 1HD LYS 8 1HD LYS 8 -0.907 1.611 -4.456 49 2HD LYS 8 2HD LYS 8 -2.641 1.550 -4.719 50 1HE LYS 8 1HE LYS 8 -2.327 2.759 -2.675 51 2HE LYS 8 2HE LYS 8 -3.020 1.206 -2.216 52 1HZ LYS 8 1HZ LYS 8 -1.090 1.930 -0.824 53 2HZ LYS 8 2HZ LYS 8 -0.823 0.458 -1.523 54 3HZ LYS 8 3HZ LYS 8 -0.085 1.800 -2.130 55 H LEU 9 H LEU 9 0.619 -3.051 -7.082 56 HA LEU 9 HA LEU 9 1.674 -4.766 -4.908 57 1HB LEU 9 1HB LEU 9 3.385 -5.463 -6.373 58 2HB LEU 9 2HB LEU 9 1.851 -5.508 -7.169 59 HG LEU 9 HG LEU 9 3.600 -4.959 -8.681 60 1HD1 LEU 9 1HD1 LEU 9 2.723 -3.039 -9.902 61 2HD1 LEU 9 2HD1 LEU 9 1.365 -3.922 -9.176 62 3HD1 LEU 9 3HD1 LEU 9 1.927 -2.391 -8.452 63 1HD2 LEU 9 1HD2 LEU 9 5.239 -3.827 -7.146 64 2HD2 LEU 9 2HD2 LEU 9 5.032 -2.984 -8.694 65 3HD2 LEU 9 3HD2 LEU 9 4.268 -2.335 -7.228 66 H ILE 10 H ILE 10 1.842 -1.550 -4.737 67 HA ILE 10 HA ILE 10 4.479 -1.601 -3.329 68 HB ILE 10 HB ILE 10 5.101 -0.650 -5.439 69 1HG1 ILE 10 1HG1 ILE 10 6.231 1.423 -4.654 70 2HG1 ILE 10 2HG1 ILE 10 5.209 1.483 -3.226 71 1HG2 ILE 10 1HG2 ILE 10 2.985 0.475 -6.193 72 2HG2 ILE 10 2HG2 ILE 10 3.229 1.753 -4.978 73 3HG2 ILE 10 3HG2 ILE 10 4.397 1.539 -6.301 74 1HD1 ILE 10 1HD1 ILE 10 7.146 -0.855 -3.871 75 2HD1 ILE 10 2HD1 ILE 10 7.520 0.514 -2.791 76 3HD1 ILE 10 3HD1 ILE 10 6.242 -0.632 -2.352 77 1HN DNP 11 H DNP 11 3.648 -1.364 -1.253 78 HA DNP 11 HA DNP 11 1.198 0.142 -0.644 79 1HB DNP 11 1HB DNP 11 3.123 -1.323 1.207 80 2HB DNP 11 2HB DNP 11 1.589 -0.632 1.682 81 3HG DNP 11 HG DNP 11 1.967 -3.165 0.168 82 H THR 12 H THR 12 2.381 2.264 -1.575 83 HA THR 12 HA THR 12 3.959 3.766 0.361 84 HB THR 12 HB THR 12 2.402 4.797 -2.082 85 HG1 THR 12 1HG THR 12 4.513 4.613 -2.997 86 1HG2 THR 12 1HG2 THR 12 4.117 6.624 -2.129 87 2HG2 THR 12 2HG2 THR 12 3.183 6.703 -0.622 88 3HG2 THR 12 3HG2 THR 12 4.831 6.028 -0.611 89 H THR 13 H THR 13 0.519 4.390 -0.657 90 HA THR 13 HA THR 13 -0.157 5.136 2.218 91 HB THR 13 HB THR 13 -1.611 7.007 1.307 92 HG1 THR 13 1HG THR 13 0.068 6.818 -0.950 93 1HG2 THR 13 1HG2 THR 13 1.405 7.485 0.910 94 2HG2 THR 13 2HG2 THR 13 0.158 8.726 1.174 95 3HG2 THR 13 3HG2 THR 13 0.541 7.564 2.465 96 H ALA 14 H ALA 14 -1.802 3.954 2.847 97 HA ALA 14 HA ALA 14 -4.186 3.389 1.097 98 1HB ALA 14 1HB ALA 14 -2.740 1.449 0.468 99 2HB ALA 14 2HB ALA 14 -2.531 1.008 2.176 100 3HB ALA 14 3HB ALA 14 -4.133 0.898 1.414 101 HXT ALA 14 HC ALA 14 -5.789 3.884 4.028 Start of MODEL 8 1 1H ACE 1 1H1 ACE 1 3.744 6.252 12.768 2 2H ACE 1 2H1 ACE 1 4.518 5.493 11.355 3 3H ACE 1 3H1 ACE 1 4.283 7.266 11.408 4 H ILE 2 H ILE 2 3.382 6.242 9.247 5 HA ILE 2 HA ILE 2 0.343 5.946 9.526 6 HB ILE 2 HB ILE 2 1.808 7.342 7.233 7 1HG1 ILE 2 1HG1 ILE 2 1.915 8.832 9.164 8 2HG1 ILE 2 2HG1 ILE 2 0.842 9.480 7.953 9 1HG2 ILE 2 1HG2 ILE 2 -0.455 8.087 6.426 10 2HG2 ILE 2 2HG2 ILE 2 -0.231 6.338 6.326 11 3HG2 ILE 2 3HG2 ILE 2 -1.224 7.025 7.631 12 1HD1 ILE 2 1HD1 ILE 2 -0.089 9.839 10.233 13 2HD1 ILE 2 2HD1 ILE 2 -1.176 8.754 9.337 14 3HD1 ILE 2 3HD1 ILE 2 -0.071 8.094 10.572 15 H TRP 3 H TRP 3 -0.632 4.481 8.142 16 HA TRP 3 HA TRP 3 1.146 2.195 7.274 17 1HB TRP 3 1HB TRP 3 -0.667 0.715 7.178 18 2HB TRP 3 2HB TRP 3 -0.365 1.396 8.750 19 HD1 TRP 3 HD TRP 3 -2.838 3.739 6.863 20 HE1 TRP 3 1HE TRP 3 -5.310 3.276 7.578 21 HE3 TRP 3 3HE TRP 3 -1.923 -0.664 9.306 22 HZ2 TRP 3 2HZ TRP 3 -6.578 1.150 8.989 23 HZ3 TRP 3 3HZ TRP 3 -3.837 -1.903 10.260 24 HH2 TRP 3 HH TRP 3 -6.127 -1.013 10.103 25 H GLY 4 H GLY 4 1.899 2.742 5.392 26 1HA GLY 4 1HA GLY 4 0.594 3.999 3.126 27 2HA GLY 4 2HA GLY 4 2.071 3.082 3.001 28 H GLU 5 H GLU 5 1.386 0.454 3.405 29 HA GLU 5 HA GLU 5 -0.684 -0.110 1.196 30 1HB GLU 5 1HB GLU 5 1.664 -0.541 0.502 31 2HB GLU 5 2HB GLU 5 1.876 -1.685 1.823 32 1HG GLU 5 1HG GLU 5 0.159 -3.209 0.843 33 2HG GLU 5 2HG GLU 5 -0.271 -2.024 -0.380 34 H SER 6 H SER 6 -2.345 -0.203 2.640 35 HA SER 6 HA SER 6 -2.498 -2.707 4.405 36 1HB SER 6 1HB SER 6 -3.732 -1.467 6.144 37 2HB SER 6 2HB SER 6 -2.102 -0.836 5.940 38 HG SER 6 HG SER 6 -4.436 0.263 4.739 39 H GLY 7 H GLY 7 -3.780 -3.897 3.154 40 1HA GLY 7 1HA GLY 7 -6.108 -4.589 2.629 41 2HA GLY 7 2HA GLY 7 -6.628 -2.923 2.530 42 H LYS 8 H LYS 8 -5.315 -1.671 0.728 43 HA LYS 8 HA LYS 8 -6.033 -2.918 -1.828 44 1HB LYS 8 1HB LYS 8 -5.246 -0.843 -2.923 45 2HB LYS 8 2HB LYS 8 -6.412 -0.621 -1.656 46 1HG LYS 8 1HG LYS 8 -4.931 1.201 -1.535 47 2HG LYS 8 2HG LYS 8 -4.635 0.250 -0.093 48 1HD LYS 8 1HD LYS 8 -2.511 -0.618 -1.009 49 2HD LYS 8 2HD LYS 8 -2.862 0.042 -2.610 50 1HE LYS 8 1HE LYS 8 -2.721 2.395 -1.676 51 2HE LYS 8 2HE LYS 8 -2.426 1.744 -0.058 52 1HZ LYS 8 1HZ LYS 8 -0.341 2.327 -1.175 53 2HZ LYS 8 2HZ LYS 8 -0.373 0.703 -0.911 54 3HZ LYS 8 3HZ LYS 8 -0.642 1.290 -2.425 55 H LEU 9 H LEU 9 -4.852 -3.540 -3.566 56 HA LEU 9 HA LEU 9 -2.045 -4.566 -2.988 57 1HB LEU 9 1HB LEU 9 -2.390 -6.141 -4.836 58 2HB LEU 9 2HB LEU 9 -3.487 -6.289 -3.496 59 HG LEU 9 HG LEU 9 -5.349 -5.256 -4.824 60 1HD1 LEU 9 1HD1 LEU 9 -3.387 -5.301 -7.214 61 2HD1 LEU 9 2HD1 LEU 9 -5.147 -5.043 -7.329 62 3HD1 LEU 9 3HD1 LEU 9 -4.138 -3.858 -6.487 63 1HD2 LEU 9 1HD2 LEU 9 -5.738 -7.246 -6.274 64 2HD2 LEU 9 2HD2 LEU 9 -4.020 -7.702 -6.157 65 3HD2 LEU 9 3HD2 LEU 9 -5.058 -7.734 -4.711 66 H ILE 10 H ILE 10 -2.142 -1.810 -3.530 67 HA ILE 10 HA ILE 10 -0.754 -1.560 -6.275 68 HB ILE 10 HB ILE 10 -1.656 0.733 -4.480 69 1HG1 ILE 10 1HG1 ILE 10 -3.710 -0.257 -5.203 70 2HG1 ILE 10 2HG1 ILE 10 -3.457 1.147 -6.213 71 1HG2 ILE 10 1HG2 ILE 10 0.224 1.410 -5.943 72 2HG2 ILE 10 2HG2 ILE 10 -0.624 0.801 -7.381 73 3HG2 ILE 10 3HG2 ILE 10 -1.276 2.184 -6.471 74 1HD1 ILE 10 1HD1 ILE 10 -4.268 -0.751 -7.596 75 2HD1 ILE 10 2HD1 ILE 10 -2.570 -0.422 -8.070 76 3HD1 ILE 10 3HD1 ILE 10 -2.958 -1.802 -7.022 77 1HN DNP 11 H DNP 11 1.000 -2.865 -5.349 78 HA DNP 11 HA DNP 11 3.002 -1.165 -3.740 79 1HB DNP 11 1HB DNP 11 2.429 -4.165 -3.332 80 2HB DNP 11 2HB DNP 11 3.617 -3.186 -2.477 81 3HG DNP 11 HG DNP 11 0.733 -2.254 -2.300 82 H THR 12 H THR 12 3.199 -1.047 -6.450 83 HA THR 12 HA THR 12 4.991 -3.011 -7.592 84 HB THR 12 HB THR 12 5.534 -1.358 -9.375 85 HG1 THR 12 1HG THR 12 3.717 0.351 -8.056 86 1HG2 THR 12 1HG2 THR 12 3.482 -2.770 -9.624 87 2HG2 THR 12 2HG2 THR 12 2.511 -1.529 -8.790 88 3HG2 THR 12 3HG2 THR 12 3.273 -1.164 -10.357 89 H THR 13 H THR 13 5.995 0.265 -6.436 90 HA THR 13 HA THR 13 8.861 -0.793 -6.133 91 HB THR 13 HB THR 13 9.521 1.602 -5.839 92 HG1 THR 13 1HG THR 13 8.051 3.148 -6.613 93 1HG2 THR 13 1HG2 THR 13 8.164 1.028 -8.547 94 2HG2 THR 13 2HG2 THR 13 9.427 2.242 -8.231 95 3HG2 THR 13 3HG2 THR 13 9.804 0.513 -8.077 96 H ALA 14 H ALA 14 8.396 -2.027 -4.334 97 HA ALA 14 HA ALA 14 8.405 -0.527 -1.694 98 1HB ALA 14 1HB ALA 14 6.278 -2.706 -2.289 99 2HB ALA 14 2HB ALA 14 6.578 -1.943 -0.708 100 3HB ALA 14 3HB ALA 14 5.967 -0.970 -2.060 101 HXT ALA 14 HC ALA 14 8.012 -3.786 -2.793 Start of MODEL 9 1 1H ACE 1 1H1 ACE 1 0.062 8.464 4.247 2 2H ACE 1 2H1 ACE 1 -1.656 8.379 3.754 3 3H ACE 1 3H1 ACE 1 -1.221 8.917 5.394 4 H ILE 2 H ILE 2 -0.378 6.211 3.295 5 HA ILE 2 HA ILE 2 -1.078 4.227 5.531 6 HB ILE 2 HB ILE 2 -1.588 3.861 2.549 7 1HG1 ILE 2 1HG1 ILE 2 -3.427 5.020 3.665 8 2HG1 ILE 2 2HG1 ILE 2 -3.929 3.407 3.226 9 1HG2 ILE 2 1HG2 ILE 2 -2.414 1.547 2.990 10 2HG2 ILE 2 2HG2 ILE 2 -0.666 1.699 3.206 11 3HG2 ILE 2 3HG2 ILE 2 -1.726 1.620 4.627 12 1HD1 ILE 2 1HD1 ILE 2 -4.827 3.857 5.457 13 2HD1 ILE 2 2HD1 ILE 2 -3.509 2.694 5.717 14 3HD1 ILE 2 3HD1 ILE 2 -3.257 4.411 6.077 15 H TRP 3 H TRP 3 0.084 2.528 5.783 16 HA TRP 3 HA TRP 3 3.062 2.807 5.228 17 1HB TRP 3 1HB TRP 3 3.280 1.234 7.266 18 2HB TRP 3 2HB TRP 3 3.018 2.940 7.441 19 HD1 TRP 3 HD TRP 3 0.921 -0.390 7.802 20 HE1 TRP 3 1HE TRP 3 -1.161 -0.035 9.382 21 HE3 TRP 3 3HE TRP 3 1.425 4.652 8.248 22 HZ2 TRP 3 2HZ TRP 3 -2.420 2.297 10.420 23 HZ3 TRP 3 3HZ TRP 3 -0.354 5.922 9.399 24 HH2 TRP 3 HH TRP 3 -2.245 4.765 10.471 25 H GLY 4 H GLY 4 3.329 1.722 3.445 26 1HA GLY 4 1HA GLY 4 3.829 -0.117 2.032 27 2HA GLY 4 2HA GLY 4 3.540 -1.202 3.353 28 H GLU 5 H GLU 5 1.208 -2.063 3.584 29 HA GLU 5 HA GLU 5 -0.673 -1.529 1.320 30 1HB GLU 5 1HB GLU 5 0.922 -3.175 0.334 31 2HB GLU 5 2HB GLU 5 0.603 -4.315 1.633 32 1HG GLU 5 1HG GLU 5 -1.775 -4.574 0.877 33 2HG GLU 5 2HG GLU 5 -1.582 -3.283 -0.304 34 H SER 6 H SER 6 -1.724 -0.703 3.143 35 HA SER 6 HA SER 6 -3.530 -2.712 4.523 36 1HB SER 6 1HB SER 6 -3.208 -1.731 6.785 37 2HB SER 6 2HB SER 6 -1.738 -2.503 6.192 38 HG SER 6 HG SER 6 -1.354 -0.466 7.131 39 H GLY 7 H GLY 7 -4.738 -1.765 2.764 40 1HA GLY 7 1HA GLY 7 -6.938 -0.312 2.969 41 2HA GLY 7 2HA GLY 7 -5.883 1.066 3.286 42 H LYS 8 H LYS 8 -4.003 1.240 1.594 43 HA LYS 8 HA LYS 8 -5.255 1.525 -1.087 44 1HB LYS 8 1HB LYS 8 -3.353 2.713 -1.806 45 2HB LYS 8 2HB LYS 8 -3.718 3.258 -0.187 46 1HG LYS 8 1HG LYS 8 -1.773 1.792 0.678 47 2HG LYS 8 2HG LYS 8 -1.420 1.347 -0.987 48 1HD LYS 8 1HD LYS 8 -1.170 3.865 -1.526 49 2HD LYS 8 2HD LYS 8 -1.291 4.203 0.190 50 1HE LYS 8 1HE LYS 8 0.884 2.460 -1.174 51 2HE LYS 8 2HE LYS 8 1.075 4.143 -0.703 52 1HZ LYS 8 1HZ LYS 8 2.027 2.680 0.964 53 2HZ LYS 8 2HZ LYS 8 0.750 3.466 1.645 54 3HZ LYS 8 3HZ LYS 8 0.606 1.883 1.192 55 H LEU 9 H LEU 9 -4.884 0.379 -2.925 56 HA LEU 9 HA LEU 9 -3.692 -2.373 -2.648 57 1HB LEU 9 1HB LEU 9 -4.751 -2.865 -4.825 58 2HB LEU 9 2HB LEU 9 -5.805 -2.412 -3.519 59 HG LEU 9 HG LEU 9 -6.191 -0.151 -4.512 60 1HD1 LEU 9 1HD1 LEU 9 -4.512 -1.123 -6.919 61 2HD1 LEU 9 2HD1 LEU 9 -5.534 0.336 -6.891 62 3HD1 LEU 9 3HD1 LEU 9 -4.116 0.236 -5.837 63 1HD2 LEU 9 1HD2 LEU 9 -7.642 -0.942 -6.378 64 2HD2 LEU 9 2HD2 LEU 9 -6.775 -2.497 -6.431 65 3HD2 LEU 9 3HD2 LEU 9 -7.736 -2.053 -4.999 66 H ILE 10 H ILE 10 -1.611 -0.765 -2.435 67 HA ILE 10 HA ILE 10 -0.067 -0.934 -5.109 68 HB ILE 10 HB ILE 10 0.745 0.656 -2.642 69 1HG1 ILE 10 1HG1 ILE 10 -1.172 1.839 -3.435 70 2HG1 ILE 10 2HG1 ILE 10 0.215 2.729 -4.013 71 1HG2 ILE 10 1HG2 ILE 10 2.705 -0.017 -4.035 72 2HG2 ILE 10 2HG2 ILE 10 1.959 0.706 -5.475 73 3HG2 ILE 10 3HG2 ILE 10 2.440 1.730 -4.103 74 1HD1 ILE 10 1HD1 ILE 10 -1.504 2.597 -5.799 75 2HD1 ILE 10 2HD1 ILE 10 -0.112 1.599 -6.326 76 3HD1 ILE 10 3HD1 ILE 10 -1.577 0.829 -5.683 77 1HN DNP 11 H DNP 11 -0.026 -3.278 -4.795 78 HA DNP 11 HA DNP 11 1.887 -4.254 -2.601 79 1HB DNP 11 1HB DNP 11 -0.403 -5.714 -4.025 80 2HB DNP 11 2HB DNP 11 0.651 -6.407 -2.807 81 3HG DNP 11 HG DNP 11 -1.126 -3.951 -2.285 82 H THR 12 H THR 12 3.163 -3.161 -4.732 83 HA THR 12 HA THR 12 4.568 -5.598 -5.955 84 HB THR 12 HB THR 12 5.397 -4.061 -7.751 85 HG1 THR 12 1HG THR 12 4.157 -2.166 -8.084 86 1HG2 THR 12 1HG2 THR 12 3.439 -5.562 -8.224 87 2HG2 THR 12 2HG2 THR 12 2.321 -4.284 -7.681 88 3HG2 THR 12 3HG2 THR 12 3.332 -4.032 -9.125 89 H THR 13 H THR 13 5.667 -2.203 -5.477 90 HA THR 13 HA THR 13 7.840 -3.261 -3.568 91 HB THR 13 HB THR 13 9.231 -1.344 -4.324 92 HG1 THR 13 1HG THR 13 8.649 -0.339 -6.269 93 1HG2 THR 13 1HG2 THR 13 8.445 -3.171 -6.675 94 2HG2 THR 13 2HG2 THR 13 9.954 -2.241 -6.509 95 3HG2 THR 13 3HG2 THR 13 9.610 -3.581 -5.391 96 H ALA 14 H ALA 14 5.714 -2.964 -2.220 97 HA ALA 14 HA ALA 14 6.246 -0.752 -0.333 98 1HB ALA 14 1HB ALA 14 3.563 -0.523 -1.869 99 2HB ALA 14 2HB ALA 14 4.018 0.416 -0.429 100 3HB ALA 14 3HB ALA 14 4.912 0.632 -1.945 101 HXT ALA 14 HC ALA 14 3.365 -2.448 -1.251 Start of MODEL 10 1 1H ACE 1 1H1 ACE 1 0.716 -0.395 -8.308 2 2H ACE 1 2H1 ACE 1 2.259 0.198 -8.995 3 3H ACE 1 3H1 ACE 1 2.159 -1.439 -8.307 4 H ILE 2 H ILE 2 1.403 1.898 -7.336 5 HA ILE 2 HA ILE 2 3.043 1.576 -4.791 6 HB ILE 2 HB ILE 2 3.078 4.009 -4.578 7 1HG1 ILE 2 1HG1 ILE 2 2.682 5.390 -6.803 8 2HG1 ILE 2 2HG1 ILE 2 1.517 4.151 -7.208 9 1HG2 ILE 2 1HG2 ILE 2 4.807 4.457 -6.235 10 2HG2 ILE 2 2HG2 ILE 2 4.963 2.805 -5.620 11 3HG2 ILE 2 3HG2 ILE 2 4.273 3.087 -7.238 12 1HD1 ILE 2 1HD1 ILE 2 0.506 6.183 -6.083 13 2HD1 ILE 2 2HD1 ILE 2 0.202 4.741 -5.100 14 3HD1 ILE 2 3HD1 ILE 2 1.481 5.883 -4.626 15 H TRP 3 H TRP 3 2.250 2.034 -2.848 16 HA TRP 3 HA TRP 3 -0.710 1.663 -2.474 17 1HB TRP 3 1HB TRP 3 -0.156 1.371 -0.024 18 2HB TRP 3 2HB TRP 3 0.198 0.135 -1.190 19 HD1 TRP 3 HD TRP 3 2.360 3.032 0.508 20 HE1 TRP 3 1HE TRP 3 4.730 2.109 1.182 21 HE3 TRP 3 3HE TRP 3 1.699 -1.682 -1.363 22 HZ2 TRP 3 2HZ TRP 3 5.995 -0.428 0.881 23 HZ3 TRP 3 3HZ TRP 3 3.532 -3.317 -1.114 24 HH2 TRP 3 HH TRP 3 5.642 -2.707 -0.020 25 H GLY 4 H GLY 4 -1.593 3.532 -2.874 26 1HA GLY 4 1HA GLY 4 -0.759 6.188 -1.661 27 2HA GLY 4 2HA GLY 4 -2.093 5.927 -2.753 28 H GLU 5 H GLU 5 -1.242 4.840 0.615 29 HA GLU 5 HA GLU 5 -3.751 6.087 1.693 30 1HB GLU 5 1HB GLU 5 -4.537 4.007 2.825 31 2HB GLU 5 2HB GLU 5 -4.790 4.021 1.113 32 1HG GLU 5 1HG GLU 5 -2.304 2.571 2.189 33 2HG GLU 5 2HG GLU 5 -3.882 1.879 2.486 34 H SER 6 H SER 6 -3.189 7.070 3.531 35 HA SER 6 HA SER 6 -0.615 6.477 4.893 36 1HB SER 6 1HB SER 6 -1.458 8.805 4.550 37 2HB SER 6 2HB SER 6 -2.813 8.499 5.648 38 HG SER 6 HG SER 6 -1.045 9.458 6.687 39 H GLY 7 H GLY 7 -0.646 4.570 5.880 40 1HA GLY 7 1HA GLY 7 -1.455 4.063 8.526 41 2HA GLY 7 2HA GLY 7 -2.899 3.567 7.635 42 H LYS 8 H LYS 8 -2.657 1.902 6.006 43 HA LYS 8 HA LYS 8 -0.619 -0.185 6.796 44 1HB LYS 8 1HB LYS 8 -1.870 -1.822 5.624 45 2HB LYS 8 2HB LYS 8 -2.939 -0.935 6.683 46 1HG LYS 8 1HG LYS 8 -3.955 0.276 4.743 47 2HG LYS 8 2HG LYS 8 -2.773 -0.421 3.638 48 1HD LYS 8 1HD LYS 8 -3.612 -2.747 4.177 49 2HD LYS 8 2HD LYS 8 -4.869 -2.042 5.203 50 1HE LYS 8 1HE LYS 8 -5.816 -0.797 3.201 51 2HE LYS 8 2HE LYS 8 -4.520 -1.433 2.177 52 1HZ LYS 8 1HZ LYS 8 -6.540 -3.124 3.592 53 2HZ LYS 8 2HZ LYS 8 -6.543 -2.775 1.979 54 3HZ LYS 8 3HZ LYS 8 -5.334 -3.695 2.623 55 H LEU 9 H LEU 9 1.077 -0.784 5.600 56 HA LEU 9 HA LEU 9 1.550 0.527 2.856 57 1HB LEU 9 1HB LEU 9 3.503 -0.758 4.877 58 2HB LEU 9 2HB LEU 9 3.946 -0.321 3.250 59 HG LEU 9 HG LEU 9 3.550 2.112 3.683 60 1HD1 LEU 9 1HD1 LEU 9 3.384 2.929 6.073 61 2HD1 LEU 9 2HD1 LEU 9 1.903 2.127 5.545 62 3HD1 LEU 9 3HD1 LEU 9 3.038 1.269 6.617 63 1HD2 LEU 9 1HD2 LEU 9 5.805 1.083 3.902 64 2HD2 LEU 9 2HD2 LEU 9 5.594 2.418 5.049 65 3HD2 LEU 9 3HD2 LEU 9 5.506 0.734 5.622 66 H ILE 10 H ILE 10 -0.317 -1.233 2.583 67 HA ILE 10 HA ILE 10 0.764 -3.161 0.634 68 HB ILE 10 HB ILE 10 1.273 -4.427 2.613 69 1HG1 ILE 10 1HG1 ILE 10 0.998 -5.625 0.576 70 2HG1 ILE 10 2HG1 ILE 10 0.562 -6.595 1.960 71 1HG2 ILE 10 1HG2 ILE 10 -0.279 -5.536 4.115 72 2HG2 ILE 10 2HG2 ILE 10 -0.507 -3.781 4.225 73 3HG2 ILE 10 3HG2 ILE 10 -1.684 -4.777 3.340 74 1HD1 ILE 10 1HD1 ILE 10 -1.006 -7.100 0.162 75 2HD1 ILE 10 2HD1 ILE 10 -1.930 -6.208 1.395 76 3HD1 ILE 10 3HD1 ILE 10 -1.397 -5.391 -0.099 77 1HN DNP 11 H DNP 11 -0.624 -1.489 -0.348 78 HA DNP 11 HA DNP 11 -3.607 -2.055 -0.195 79 1HB DNP 11 1HB DNP 11 -2.278 0.284 -1.642 80 2HB DNP 11 2HB DNP 11 -3.999 0.000 -1.455 81 3HG DNP 11 HG DNP 11 -2.826 0.093 1.215 82 H THR 12 H THR 12 -1.175 -1.948 -2.947 83 HA THR 12 HA THR 12 -3.169 -3.632 -4.513 84 HB THR 12 HB THR 12 -3.439 -1.457 -5.399 85 HG1 THR 12 1HG THR 12 -2.862 -1.966 -7.535 86 1HG2 THR 12 1HG2 THR 12 -1.216 -0.316 -4.949 87 2HG2 THR 12 2HG2 THR 12 -0.478 -1.287 -6.248 88 3HG2 THR 12 3HG2 THR 12 -1.777 -0.141 -6.623 89 H THR 13 H THR 13 0.191 -2.670 -5.261 90 HA THR 13 HA THR 13 0.852 -5.614 -5.596 91 HB THR 13 HB THR 13 2.669 -3.224 -6.271 92 HG1 THR 13 1HG THR 13 1.979 -3.792 -8.388 93 1HG2 THR 13 1HG2 THR 13 3.946 -5.379 -6.057 94 2HG2 THR 13 2HG2 THR 13 2.805 -6.177 -7.171 95 3HG2 THR 13 3HG2 THR 13 3.844 -4.850 -7.748 96 H ALA 14 H ALA 14 1.486 -6.652 -3.844 97 HA ALA 14 HA ALA 14 2.500 -5.396 -1.383 98 1HB ALA 14 1HB ALA 14 2.642 -7.720 -0.506 99 2HB ALA 14 2HB ALA 14 1.106 -7.462 -1.351 100 3HB ALA 14 3HB ALA 14 2.407 -8.390 -2.139 101 HXT ALA 14 HC ALA 14 4.011 -7.557 -3.624 Start of MODEL 11 1 1H ACE 1 1H1 ACE 1 3.729 -2.081 -7.560 2 2H ACE 1 2H1 ACE 1 5.405 -1.483 -7.432 3 3H ACE 1 3H1 ACE 1 4.810 -2.722 -6.298 4 H ILE 2 H ILE 2 2.493 -0.339 -7.003 5 HA ILE 2 HA ILE 2 3.241 1.376 -4.586 6 HB ILE 2 HB ILE 2 2.117 3.239 -5.437 7 1HG1 ILE 2 1HG1 ILE 2 1.201 3.255 -7.932 8 2HG1 ILE 2 2HG1 ILE 2 0.887 1.554 -7.648 9 1HG2 ILE 2 1HG2 ILE 2 3.423 3.977 -7.303 10 2HG2 ILE 2 2HG2 ILE 2 4.419 2.998 -6.218 11 3HG2 ILE 2 3HG2 ILE 2 3.841 2.308 -7.754 12 1HD1 ILE 2 1HD1 ILE 2 -1.093 3.107 -7.135 13 2HD1 ILE 2 2HD1 ILE 2 -0.641 2.176 -5.701 14 3HD1 ILE 2 3HD1 ILE 2 -0.148 3.873 -5.837 15 H TRP 3 H TRP 3 1.691 1.930 -3.152 16 HA TRP 3 HA TRP 3 -0.838 0.261 -2.999 17 1HB TRP 3 1HB TRP 3 -0.445 0.135 -0.526 18 2HB TRP 3 2HB TRP 3 0.612 -0.803 -1.521 19 HD1 TRP 3 HD TRP 3 0.790 2.706 0.252 20 HE1 TRP 3 1HE TRP 3 3.254 3.283 1.006 21 HE3 TRP 3 3HE TRP 3 2.944 -1.349 -1.876 22 HZ2 TRP 3 2HZ TRP 3 5.767 2.049 0.468 23 HZ3 TRP 3 3HZ TRP 3 5.407 -1.513 -1.902 24 HH2 TRP 3 HH TRP 3 6.798 0.155 -0.746 25 H GLY 4 H GLY 4 -2.473 1.610 -3.111 26 1HA GLY 4 1HA GLY 4 -2.347 4.541 -2.957 27 2HA GLY 4 2HA GLY 4 -3.785 3.600 -3.178 28 H GLU 5 H GLU 5 -1.551 4.166 -0.365 29 HA GLU 5 HA GLU 5 -3.501 5.739 1.126 30 1HB GLU 5 1HB GLU 5 -4.065 4.387 3.012 31 2HB GLU 5 2HB GLU 5 -4.729 3.678 1.580 32 1HG GLU 5 1HG GLU 5 -2.294 2.636 3.177 33 2HG GLU 5 2HG GLU 5 -3.910 1.978 3.234 34 H SER 6 H SER 6 -2.261 7.084 2.311 35 HA SER 6 HA SER 6 0.606 6.456 2.807 36 1HB SER 6 1HB SER 6 -0.159 8.712 2.043 37 2HB SER 6 2HB SER 6 -1.015 8.962 3.572 38 HG SER 6 HG SER 6 1.070 9.845 3.581 39 H GLY 7 H GLY 7 0.859 4.949 4.303 40 1HA GLY 7 1HA GLY 7 1.060 5.339 7.081 41 2HA GLY 7 2HA GLY 7 -0.633 4.854 6.935 42 H LYS 8 H LYS 8 -1.081 2.801 5.870 43 HA LYS 8 HA LYS 8 0.918 0.682 6.633 44 1HB LYS 8 1HB LYS 8 -0.789 -0.963 6.332 45 2HB LYS 8 2HB LYS 8 -1.390 0.332 7.340 46 1HG LYS 8 1HG LYS 8 -2.767 1.228 5.433 47 2HG LYS 8 2HG LYS 8 -2.091 0.017 4.343 48 1HD LYS 8 1HD LYS 8 -3.055 -1.830 5.777 49 2HD LYS 8 2HD LYS 8 -3.787 -0.620 6.838 50 1HE LYS 8 1HE LYS 8 -5.153 0.279 4.901 51 2HE LYS 8 2HE LYS 8 -4.378 -0.868 3.801 52 1HZ LYS 8 1HZ LYS 8 -6.524 -1.710 4.594 53 2HZ LYS 8 2HZ LYS 8 -5.317 -2.701 5.124 54 3HZ LYS 8 3HZ LYS 8 -6.033 -1.645 6.168 55 H LEU 9 H LEU 9 1.973 -0.666 5.272 56 HA LEU 9 HA LEU 9 2.044 0.041 2.306 57 1HB LEU 9 1HB LEU 9 3.934 -1.769 3.943 58 2HB LEU 9 2HB LEU 9 4.092 -1.358 2.254 59 HG LEU 9 HG LEU 9 4.476 1.097 2.885 60 1HD1 LEU 9 1HD1 LEU 9 5.350 1.544 5.224 61 2HD1 LEU 9 2HD1 LEU 9 3.614 1.252 5.204 62 3HD1 LEU 9 3HD1 LEU 9 4.718 -0.035 5.754 63 1HD2 LEU 9 1HD2 LEU 9 6.311 -0.486 2.251 64 2HD2 LEU 9 2HD2 LEU 9 6.856 0.686 3.461 65 3HD2 LEU 9 3HD2 LEU 9 6.487 -0.988 3.949 66 H ILE 10 H ILE 10 -0.319 -1.175 2.856 67 HA ILE 10 HA ILE 10 -0.191 -3.597 1.109 68 HB ILE 10 HB ILE 10 0.350 -4.571 3.225 69 1HG1 ILE 10 1HG1 ILE 10 -0.637 -5.992 1.570 70 2HG1 ILE 10 2HG1 ILE 10 -1.002 -6.520 3.193 71 1HG2 ILE 10 1HG2 ILE 10 -1.124 -4.896 5.137 72 2HG2 ILE 10 2HG2 ILE 10 -0.849 -3.163 4.882 73 3HG2 ILE 10 3HG2 ILE 10 -2.398 -3.897 4.408 74 1HD1 ILE 10 1HD1 ILE 10 -2.992 -6.870 1.829 75 2HD1 ILE 10 2HD1 ILE 10 -3.380 -5.530 2.934 76 3HD1 ILE 10 3HD1 ILE 10 -2.986 -5.203 1.227 77 1HN DNP 11 H DNP 11 -1.279 -1.845 -0.047 78 HA DNP 11 HA DNP 11 -4.314 -1.966 0.370 79 1HB DNP 11 1HB DNP 11 -2.786 0.350 -0.928 80 2HB DNP 11 2HB DNP 11 -4.520 0.203 -0.835 81 3HG DNP 11 HG DNP 11 -4.559 0.492 1.542 82 H THR 12 H THR 12 -2.031 -1.796 -2.553 83 HA THR 12 HA THR 12 -4.045 -3.562 -3.938 84 HB THR 12 HB THR 12 -4.691 -1.433 -4.749 85 HG1 THR 12 1HG THR 12 -4.348 -1.888 -6.939 86 1HG2 THR 12 1HG2 THR 12 -2.578 -0.031 -4.576 87 2HG2 THR 12 2HG2 THR 12 -1.914 -0.907 -5.979 88 3HG2 THR 12 3HG2 THR 12 -3.380 0.071 -6.154 89 H THR 13 H THR 13 -0.905 -2.171 -5.023 90 HA THR 13 HA THR 13 0.140 -5.051 -5.183 91 HB THR 13 HB THR 13 1.333 -2.580 -6.568 92 HG1 THR 13 1HG THR 13 -0.806 -3.252 -7.224 93 1HG2 THR 13 1HG2 THR 13 2.971 -4.487 -6.284 94 2HG2 THR 13 2HG2 THR 13 1.798 -5.607 -7.023 95 3HG2 THR 13 3HG2 THR 13 2.493 -4.280 -7.984 96 H ALA 14 H ALA 14 0.730 -5.399 -3.108 97 HA ALA 14 HA ALA 14 2.222 -3.485 -1.412 98 1HB ALA 14 1HB ALA 14 2.252 -5.304 0.262 99 2HB ALA 14 2HB ALA 14 0.640 -5.164 -0.460 100 3HB ALA 14 3HB ALA 14 1.717 -6.493 -0.951 101 HXT ALA 14 HC ALA 14 3.107 -6.514 -2.831 Start of MODEL 12 1 1H ACE 1 1H1 ACE 1 1.778 1.657 -9.625 2 2H ACE 1 2H1 ACE 1 1.809 -0.082 -9.246 3 3H ACE 1 3H1 ACE 1 0.317 0.851 -8.977 4 H ILE 2 H ILE 2 0.859 2.931 -7.605 5 HA ILE 2 HA ILE 2 2.634 2.237 -5.225 6 HB ILE 2 HB ILE 2 2.556 4.582 -4.569 7 1HG1 ILE 2 1HG1 ILE 2 1.437 5.494 -7.263 8 2HG1 ILE 2 2HG1 ILE 2 0.345 5.154 -5.938 9 1HG2 ILE 2 1HG2 ILE 2 4.203 5.447 -6.181 10 2HG2 ILE 2 2HG2 ILE 2 4.477 3.724 -5.874 11 3HG2 ILE 2 3HG2 ILE 2 3.706 4.242 -7.392 12 1HD1 ILE 2 1HD1 ILE 2 0.889 7.558 -5.929 13 2HD1 ILE 2 2HD1 ILE 2 1.508 6.802 -4.444 14 3HD1 ILE 2 3HD1 ILE 2 2.630 7.216 -5.766 15 H TRP 3 H TRP 3 1.883 2.317 -3.198 16 HA TRP 3 HA TRP 3 -0.965 1.696 -2.743 17 1HB TRP 3 1HB TRP 3 -0.289 1.463 -0.301 18 2HB TRP 3 2HB TRP 3 0.207 0.319 -1.507 19 HD1 TRP 3 HD TRP 3 2.019 3.541 0.055 20 HE1 TRP 3 1HE TRP 3 4.511 2.958 0.643 21 HE3 TRP 3 3HE TRP 3 1.900 -1.303 -1.609 22 HZ2 TRP 3 2HZ TRP 3 6.087 0.601 0.368 23 HZ3 TRP 3 3HZ TRP 3 3.946 -2.671 -1.399 24 HH2 TRP 3 HH TRP 3 6.004 -1.738 -0.436 25 H GLY 4 H GLY 4 -2.115 3.424 -3.093 26 1HA GLY 4 1HA GLY 4 -1.731 6.143 -1.853 27 2HA GLY 4 2HA GLY 4 -3.064 5.655 -2.861 28 H GLU 5 H GLU 5 -1.845 4.816 0.466 29 HA GLU 5 HA GLU 5 -4.480 5.628 1.656 30 1HB GLU 5 1HB GLU 5 -4.799 3.495 2.908 31 2HB GLU 5 2HB GLU 5 -5.157 3.393 1.218 32 1HG GLU 5 1HG GLU 5 -2.382 2.465 2.143 33 2HG GLU 5 2HG GLU 5 -3.776 1.511 2.597 34 H SER 6 H SER 6 -3.997 6.799 3.394 35 HA SER 6 HA SER 6 -1.294 6.735 4.628 36 1HB SER 6 1HB SER 6 -2.512 8.864 4.221 37 2HB SER 6 2HB SER 6 -3.774 8.405 5.372 38 HG SER 6 HG SER 6 -2.171 8.312 6.984 39 H GLY 7 H GLY 7 -1.000 4.849 5.640 40 1HA GLY 7 1HA GLY 7 -1.550 4.391 8.384 41 2HA GLY 7 2HA GLY 7 -2.923 3.603 7.594 42 H LYS 8 H LYS 8 -2.468 1.915 6.043 43 HA LYS 8 HA LYS 8 -0.025 0.289 6.776 44 1HB LYS 8 1HB LYS 8 -1.014 -1.620 5.792 45 2HB LYS 8 2HB LYS 8 -2.171 -0.882 6.872 46 1HG LYS 8 1HG LYS 8 -3.503 -0.010 4.935 47 2HG LYS 8 2HG LYS 8 -2.275 -0.558 3.798 48 1HD LYS 8 1HD LYS 8 -2.637 -2.954 4.542 49 2HD LYS 8 2HD LYS 8 -3.955 -2.411 5.589 50 1HE LYS 8 1HE LYS 8 -5.196 -1.507 3.560 51 2HE LYS 8 2HE LYS 8 -3.854 -1.991 2.513 52 1HZ LYS 8 1HZ LYS 8 -5.615 -3.673 2.529 53 2HZ LYS 8 2HZ LYS 8 -4.237 -4.315 3.169 54 3HZ LYS 8 3HZ LYS 8 -5.481 -3.883 4.161 55 H LEU 9 H LEU 9 1.679 -0.017 5.480 56 HA LEU 9 HA LEU 9 1.684 1.196 2.651 57 1HB LEU 9 1HB LEU 9 3.992 0.445 4.565 58 2HB LEU 9 2HB LEU 9 4.225 0.857 2.889 59 HG LEU 9 HG LEU 9 3.384 3.187 3.233 60 1HD1 LEU 9 1HD1 LEU 9 3.213 4.107 5.585 61 2HD1 LEU 9 2HD1 LEU 9 1.893 2.995 5.217 62 3HD1 LEU 9 3HD1 LEU 9 3.248 2.450 6.238 63 1HD2 LEU 9 1HD2 LEU 9 5.410 3.973 4.422 64 2HD2 LEU 9 2HD2 LEU 9 5.697 2.344 5.083 65 3HD2 LEU 9 3HD2 LEU 9 5.809 2.636 3.330 66 H ILE 10 H ILE 10 0.190 -0.886 2.574 67 HA ILE 10 HA ILE 10 1.532 -2.701 0.671 68 HB ILE 10 HB ILE 10 2.315 -3.714 2.715 69 1HG1 ILE 10 1HG1 ILE 10 2.253 -5.070 0.762 70 2HG1 ILE 10 2HG1 ILE 10 2.011 -6.015 2.209 71 1HG2 ILE 10 1HG2 ILE 10 1.021 -5.001 4.317 72 2HG2 ILE 10 2HG2 ILE 10 0.467 -3.316 4.331 73 3HG2 ILE 10 3HG2 ILE 10 -0.512 -4.569 3.534 74 1HD1 ILE 10 1HD1 ILE 10 -0.518 -6.115 1.666 75 2HD1 ILE 10 2HD1 ILE 10 -0.144 -5.321 0.113 76 3HD1 ILE 10 3HD1 ILE 10 0.548 -6.911 0.483 77 1HN DNP 11 H DNP 11 -0.163 -1.296 -0.284 78 HA DNP 11 HA DNP 11 -2.970 -2.465 -0.094 79 1HB DNP 11 1HB DNP 11 -2.260 0.094 -1.597 80 2HB DNP 11 2HB DNP 11 -3.855 -0.561 -1.271 81 3HG DNP 11 HG DNP 11 -2.593 -0.145 1.307 82 H THR 12 H THR 12 -0.684 -1.713 -2.896 83 HA THR 12 HA THR 12 -2.334 -3.693 -4.548 84 HB THR 12 HB THR 12 -2.593 -1.462 -5.382 85 HG1 THR 12 1HG THR 12 -0.854 -2.999 -6.985 86 1HG2 THR 12 1HG2 THR 12 0.451 -1.276 -5.894 87 2HG2 THR 12 2HG2 THR 12 -0.795 -0.155 -6.484 88 3HG2 THR 12 3HG2 THR 12 -0.467 -0.272 -4.745 89 H THR 13 H THR 13 -0.639 -4.941 -2.859 90 HA THR 13 HA THR 13 1.559 -5.967 -4.722 91 HB THR 13 HB THR 13 1.921 -5.327 -1.726 92 HG1 THR 13 1HG THR 13 3.000 -4.183 -4.084 93 1HG2 THR 13 1HG2 THR 13 3.335 -7.304 -2.391 94 2HG2 THR 13 2HG2 THR 13 3.984 -6.389 -3.777 95 3HG2 THR 13 3HG2 THR 13 4.337 -5.865 -2.111 96 H ALA 14 H ALA 14 0.855 -7.927 -5.177 97 HA ALA 14 HA ALA 14 -0.786 -9.590 -3.291 98 1HB ALA 14 1HB ALA 14 -0.944 -11.190 -5.191 99 2HB ALA 14 2HB ALA 14 -1.343 -9.544 -5.713 100 3HB ALA 14 3HB ALA 14 0.239 -10.248 -6.129 101 HXT ALA 14 HC ALA 14 2.168 -10.152 -5.016 Start of MODEL 13 1 1H ACE 1 1H1 ACE 1 -5.784 0.163 8.230 2 2H ACE 1 2H1 ACE 1 -4.065 -0.301 8.266 3 3H ACE 1 3H1 ACE 1 -4.669 0.811 7.001 4 H ILE 2 H ILE 2 -3.357 -1.130 5.968 5 HA ILE 2 HA ILE 2 -5.249 -3.357 5.145 6 HB ILE 2 HB ILE 2 -4.291 -3.183 2.792 7 1HG1 ILE 2 1HG1 ILE 2 -3.643 -0.843 1.981 8 2HG1 ILE 2 2HG1 ILE 2 -3.237 -0.426 3.633 9 1HG2 ILE 2 1HG2 ILE 2 -6.594 -2.471 3.382 10 2HG2 ILE 2 2HG2 ILE 2 -6.015 -0.816 3.685 11 3HG2 ILE 2 3HG2 ILE 2 -5.920 -1.517 2.050 12 1HD1 ILE 2 1HD1 ILE 2 -1.967 -2.723 1.977 13 2HD1 ILE 2 2HD1 ILE 2 -1.243 -1.122 2.252 14 3HD1 ILE 2 3HD1 ILE 2 -1.449 -2.243 3.613 15 H TRP 3 H TRP 3 -4.296 -5.310 4.468 16 HA TRP 3 HA TRP 3 -2.367 -6.390 6.121 17 1HB TRP 3 1HB TRP 3 -2.203 -8.377 4.704 18 2HB TRP 3 2HB TRP 3 -3.839 -7.817 4.886 19 HD1 TRP 3 HD TRP 3 -5.259 -7.378 2.675 20 HE1 TRP 3 1HE TRP 3 -4.883 -7.560 0.080 21 HE3 TRP 3 3HE TRP 3 -0.219 -8.215 2.870 22 HZ2 TRP 3 2HZ TRP 3 -2.571 -7.960 -1.540 23 HZ3 TRP 3 3HZ TRP 3 1.016 -8.521 0.754 24 HH2 TRP 3 HH TRP 3 -0.139 -8.388 -1.417 25 H GLY 4 H GLY 4 -1.411 -4.973 3.194 26 1HA GLY 4 1HA GLY 4 1.396 -4.539 4.055 27 2HA GLY 4 2HA GLY 4 1.372 -5.924 2.967 28 H GLU 5 H GLU 5 0.202 -5.477 0.700 29 HA GLU 5 HA GLU 5 0.061 -2.588 -0.023 30 1HB GLU 5 1HB GLU 5 2.531 -3.668 -0.399 31 2HB GLU 5 2HB GLU 5 1.794 -4.400 -1.798 32 1HG GLU 5 1HG GLU 5 2.771 -2.379 -2.593 33 2HG GLU 5 2HG GLU 5 1.052 -2.020 -2.535 34 H SER 6 H SER 6 -1.919 -2.519 -0.717 35 HA SER 6 HA SER 6 -2.898 -4.503 -2.839 36 1HB SER 6 1HB SER 6 -5.122 -4.607 -1.787 37 2HB SER 6 2HB SER 6 -3.863 -5.256 -0.743 38 HG SER 6 HG SER 6 -5.325 -3.898 0.350 39 H GLY 7 H GLY 7 -3.081 -3.340 -4.603 40 1HA GLY 7 1HA GLY 7 -4.339 -1.830 -6.053 41 2HA GLY 7 2HA GLY 7 -4.889 -0.896 -4.688 42 H LYS 8 H LYS 8 -2.982 0.276 -3.525 43 HA LYS 8 HA LYS 8 -1.897 2.190 -5.447 44 1HB LYS 8 1HB LYS 8 -0.990 3.424 -3.575 45 2HB LYS 8 2HB LYS 8 -2.644 2.940 -3.291 46 1HG LYS 8 1HG LYS 8 -1.796 1.059 -1.757 47 2HG LYS 8 2HG LYS 8 -0.148 1.636 -2.003 48 1HD LYS 8 1HD LYS 8 -0.759 3.880 -1.045 49 2HD LYS 8 2HD LYS 8 -2.437 3.357 -0.852 50 1HE LYS 8 1HE LYS 8 -1.664 1.513 0.749 51 2HE LYS 8 2HE LYS 8 0.001 2.086 0.585 52 1HZ LYS 8 1HZ LYS 8 -1.084 3.066 2.533 53 2HZ LYS 8 2HZ LYS 8 -0.735 4.270 1.453 54 3HZ LYS 8 3HZ LYS 8 -2.282 3.725 1.612 55 H LEU 9 H LEU 9 -0.023 2.418 -6.402 56 HA LEU 9 HA LEU 9 2.063 0.336 -6.209 57 1HB LEU 9 1HB LEU 9 1.291 1.513 -8.387 58 2HB LEU 9 2HB LEU 9 2.048 2.964 -7.817 59 HG LEU 9 HG LEU 9 4.235 1.174 -7.751 60 1HD1 LEU 9 1HD1 LEU 9 4.240 -0.116 -9.880 61 2HD1 LEU 9 2HD1 LEU 9 2.910 -0.682 -8.851 62 3HD1 LEU 9 3HD1 LEU 9 2.576 0.382 -10.240 63 1HD2 LEU 9 1HD2 LEU 9 3.361 2.912 -10.140 64 2HD2 LEU 9 2HD2 LEU 9 4.269 3.471 -8.713 65 3HD2 LEU 9 3HD2 LEU 9 5.005 2.301 -9.824 66 H ILE 10 H ILE 10 1.783 3.243 -4.522 67 HA ILE 10 HA ILE 10 4.711 3.272 -3.795 68 HB ILE 10 HB ILE 10 4.424 5.320 -4.933 69 1HG1 ILE 10 1HG1 ILE 10 5.273 6.911 -3.241 70 2HG1 ILE 10 2HG1 ILE 10 4.700 5.898 -1.925 71 1HG2 ILE 10 1HG2 ILE 10 3.022 7.214 -4.232 72 2HG2 ILE 10 2HG2 ILE 10 1.985 5.829 -4.615 73 3HG2 ILE 10 3HG2 ILE 10 2.293 6.265 -2.917 74 1HD1 ILE 10 1HD1 ILE 10 6.364 4.117 -2.506 75 2HD1 ILE 10 2HD1 ILE 10 6.854 5.007 -3.969 76 3HD1 ILE 10 3HD1 ILE 10 7.190 5.677 -2.351 77 1HN DNP 11 H DNP 11 4.472 1.926 -1.995 78 HA DNP 11 HA DNP 11 2.180 1.842 -0.230 79 1HB DNP 11 1HB DNP 11 4.940 0.574 0.082 80 2HB DNP 11 2HB DNP 11 3.537 0.199 1.055 81 3HG DNP 11 HG DNP 11 4.142 -0.928 -1.542 82 H THR 12 H THR 12 2.413 4.369 0.272 83 HA THR 12 HA THR 12 4.201 5.243 2.303 84 HB THR 12 HB THR 12 2.597 7.095 2.787 85 HG1 THR 12 1HG THR 12 0.758 7.202 1.446 86 1HG2 THR 12 1HG2 THR 12 2.646 8.174 0.565 87 2HG2 THR 12 2HG2 THR 12 4.182 7.324 0.847 88 3HG2 THR 12 3HG2 THR 12 2.957 6.618 -0.238 89 H THR 13 H THR 13 0.779 4.377 3.015 90 HA THR 13 HA THR 13 1.632 3.536 5.844 91 HB THR 13 HB THR 13 -0.762 3.841 6.481 92 HG1 THR 13 1HG THR 13 -2.012 5.158 5.108 93 1HG2 THR 13 1HG2 THR 13 0.521 6.423 5.393 94 2HG2 THR 13 2HG2 THR 13 -0.750 6.313 6.635 95 3HG2 THR 13 3HG2 THR 13 0.876 5.676 6.971 96 H ALA 14 H ALA 14 2.099 1.432 5.669 97 HA ALA 14 HA ALA 14 0.496 -0.480 3.979 98 1HB ALA 14 1HB ALA 14 2.965 -0.678 4.046 99 2HB ALA 14 2HB ALA 14 2.930 -0.980 5.805 100 3HB ALA 14 3HB ALA 14 2.202 -2.148 4.679 101 HXT ALA 14 HC ALA 14 -1.336 0.064 5.095 Start of MODEL 14 1 1H ACE 1 1H1 ACE 1 -2.504 1.368 6.955 2 2H ACE 1 2H1 ACE 1 -2.937 0.732 8.562 3 3H ACE 1 3H1 ACE 1 -1.433 0.194 7.775 4 H ILE 2 H ILE 2 -1.892 -0.640 5.464 5 HA ILE 2 HA ILE 2 -4.351 -2.433 5.345 6 HB ILE 2 HB ILE 2 -3.932 -2.629 2.896 7 1HG1 ILE 2 1HG1 ILE 2 -1.927 -0.322 2.987 8 2HG1 ILE 2 2HG1 ILE 2 -1.396 -1.992 3.006 9 1HG2 ILE 2 1HG2 ILE 2 -5.590 -0.998 3.771 10 2HG2 ILE 2 2HG2 ILE 2 -4.357 0.284 3.749 11 3HG2 ILE 2 3HG2 ILE 2 -4.889 -0.477 2.231 12 1HD1 ILE 2 1HD1 ILE 2 -3.101 -0.773 0.740 13 2HD1 ILE 2 2HD1 ILE 2 -1.362 -1.137 0.694 14 3HD1 ILE 2 3HD1 ILE 2 -2.540 -2.463 0.827 15 H TRP 3 H TRP 3 -4.078 -4.612 4.680 16 HA TRP 3 HA TRP 3 -2.199 -6.191 5.915 17 1HB TRP 3 1HB TRP 3 -2.836 -8.115 4.594 18 2HB TRP 3 2HB TRP 3 -4.228 -7.126 4.925 19 HD1 TRP 3 HD TRP 3 -5.645 -6.195 2.805 20 HE1 TRP 3 1HE TRP 3 -5.557 -6.455 0.190 21 HE3 TRP 3 3HE TRP 3 -1.154 -8.631 2.612 22 HZ2 TRP 3 2HZ TRP 3 -3.659 -7.618 -1.600 23 HZ3 TRP 3 3HZ TRP 3 -0.256 -9.295 0.408 24 HH2 TRP 3 HH TRP 3 -1.484 -8.787 -1.666 25 H GLY 4 H GLY 4 -1.528 -4.965 2.827 26 1HA GLY 4 1HA GLY 4 1.414 -5.212 3.092 27 2HA GLY 4 2HA GLY 4 0.849 -6.499 2.023 28 H GLU 5 H GLU 5 -0.293 -5.774 -0.108 29 HA GLU 5 HA GLU 5 -0.367 -2.856 -0.602 30 1HB GLU 5 1HB GLU 5 2.041 -4.066 -1.244 31 2HB GLU 5 2HB GLU 5 1.167 -4.461 -2.696 32 1HG GLU 5 1HG GLU 5 2.318 -2.399 -3.119 33 2HG GLU 5 2HG GLU 5 0.617 -1.972 -2.982 34 H SER 6 H SER 6 -2.205 -2.470 -1.464 35 HA SER 6 HA SER 6 -3.370 -4.163 -3.684 36 1HB SER 6 1HB SER 6 -5.586 -4.435 -2.599 37 2HB SER 6 2HB SER 6 -4.320 -5.294 -1.733 38 HG SER 6 HG SER 6 -5.261 -2.703 -1.041 39 H GLY 7 H GLY 7 -3.593 -2.650 -5.176 40 1HA GLY 7 1HA GLY 7 -4.908 -0.850 -6.213 41 2HA GLY 7 2HA GLY 7 -5.301 -0.169 -4.655 42 H LYS 8 H LYS 8 -3.272 0.680 -3.441 43 HA LYS 8 HA LYS 8 -2.104 2.794 -5.112 44 1HB LYS 8 1HB LYS 8 -1.056 3.683 -3.122 45 2HB LYS 8 2HB LYS 8 -2.746 3.322 -2.866 46 1HG LYS 8 1HG LYS 8 -2.112 1.230 -1.569 47 2HG LYS 8 2HG LYS 8 -0.404 1.584 -1.828 48 1HD LYS 8 1HD LYS 8 -0.613 3.752 -0.599 49 2HD LYS 8 2HD LYS 8 -2.350 3.502 -0.393 50 1HE LYS 8 1HE LYS 8 -1.909 1.420 0.979 51 2HE LYS 8 2HE LYS 8 -0.167 1.630 0.771 52 1HZ LYS 8 1HZ LYS 8 -0.380 3.816 1.897 53 2HZ LYS 8 2HZ LYS 8 -1.995 3.578 2.117 54 3HZ LYS 8 3HZ LYS 8 -0.912 2.591 2.873 55 H LEU 9 H LEU 9 -0.239 2.975 -6.101 56 HA LEU 9 HA LEU 9 1.659 0.722 -6.233 57 1HB LEU 9 1HB LEU 9 0.955 2.241 -8.214 58 2HB LEU 9 2HB LEU 9 1.853 3.531 -7.483 59 HG LEU 9 HG LEU 9 3.867 1.562 -7.721 60 1HD1 LEU 9 1HD1 LEU 9 2.093 1.257 -10.238 61 2HD1 LEU 9 2HD1 LEU 9 3.711 0.571 -10.000 62 3HD1 LEU 9 3HD1 LEU 9 2.356 -0.007 -9.011 63 1HD2 LEU 9 1HD2 LEU 9 4.092 3.954 -8.376 64 2HD2 LEU 9 2HD2 LEU 9 4.696 2.883 -9.653 65 3HD2 LEU 9 3HD2 LEU 9 3.108 3.673 -9.834 66 H ILE 10 H ILE 10 1.673 3.389 -4.172 67 HA ILE 10 HA ILE 10 4.601 3.058 -3.523 68 HB ILE 10 HB ILE 10 4.480 5.249 -4.413 69 1HG1 ILE 10 1HG1 ILE 10 5.503 6.547 -2.564 70 2HG1 ILE 10 2HG1 ILE 10 4.890 5.414 -1.370 71 1HG2 ILE 10 1HG2 ILE 10 3.280 7.163 -3.448 72 2HG2 ILE 10 2HG2 ILE 10 2.107 5.934 -3.950 73 3HG2 ILE 10 3HG2 ILE 10 2.498 6.137 -2.226 74 1HD1 ILE 10 1HD1 ILE 10 7.337 5.063 -1.927 75 2HD1 ILE 10 2HD1 ILE 10 6.382 3.606 -2.252 76 3HD1 ILE 10 3HD1 ILE 10 6.897 4.646 -3.604 77 1HN DNP 11 H DNP 11 4.250 1.523 -1.896 78 HA DNP 11 HA DNP 11 1.992 1.450 -0.085 79 1HB DNP 11 1HB DNP 11 4.623 -0.091 0.067 80 2HB DNP 11 2HB DNP 11 3.157 -0.467 0.941 81 3HG DNP 11 HG DNP 11 3.790 -1.304 -1.758 82 H THR 12 H THR 12 2.503 3.887 0.666 83 HA THR 12 HA THR 12 4.422 4.348 2.714 84 HB THR 12 HB THR 12 3.076 6.339 3.388 85 HG1 THR 12 1HG THR 12 1.253 6.794 2.096 86 1HG2 THR 12 1HG2 THR 12 3.247 7.594 1.275 87 2HG2 THR 12 2HG2 THR 12 4.656 6.522 1.434 88 3HG2 THR 12 3HG2 THR 12 3.327 6.090 0.328 89 H THR 13 H THR 13 0.932 3.954 3.501 90 HA THR 13 HA THR 13 1.730 2.941 6.279 91 HB THR 13 HB THR 13 -0.672 3.267 6.899 92 HG1 THR 13 1HG THR 13 -1.864 4.662 5.564 93 1HG2 THR 13 1HG2 THR 13 0.716 5.849 5.950 94 2HG2 THR 13 2HG2 THR 13 -0.589 5.726 7.155 95 3HG2 THR 13 3HG2 THR 13 1.004 5.023 7.502 96 H ALA 14 H ALA 14 2.184 0.861 6.037 97 HA ALA 14 HA ALA 14 -0.030 -1.059 5.157 98 1HB ALA 14 1HB ALA 14 1.473 -0.901 3.195 99 2HB ALA 14 2HB ALA 14 2.897 -1.282 4.193 100 3HB ALA 14 3HB ALA 14 1.616 -2.498 3.955 101 HXT ALA 14 HC ALA 14 3.231 -1.506 6.146 Start of MODEL 15 1 1H ACE 1 1H1 ACE 1 -8.590 -10.000 -3.972 2 2H ACE 1 2H1 ACE 1 -9.244 -9.220 -2.512 3 3H ACE 1 3H1 ACE 1 -9.378 -8.409 -4.102 4 H ILE 2 H ILE 2 -8.370 -6.868 -2.339 5 HA ILE 2 HA ILE 2 -5.338 -6.809 -2.781 6 HB ILE 2 HB ILE 2 -7.118 -4.378 -2.321 7 1HG1 ILE 2 1HG1 ILE 2 -7.714 -5.197 -4.537 8 2HG1 ILE 2 2HG1 ILE 2 -6.820 -3.707 -4.671 9 1HG2 ILE 2 1HG2 ILE 2 -5.150 -2.993 -3.055 10 2HG2 ILE 2 2HG2 ILE 2 -4.853 -3.867 -1.552 11 3HG2 ILE 2 3HG2 ILE 2 -4.138 -4.459 -3.068 12 1HD1 ILE 2 1HD1 ILE 2 -6.124 -5.315 -6.440 13 2HD1 ILE 2 2HD1 ILE 2 -4.738 -5.006 -5.370 14 3HD1 ILE 2 3HD1 ILE 2 -5.657 -6.527 -5.226 15 H TRP 3 H TRP 3 -4.062 -6.456 -1.061 16 HA TRP 3 HA TRP 3 -4.911 -7.275 1.562 17 1HB TRP 3 1HB TRP 3 -2.731 -7.066 2.392 18 2HB TRP 3 2HB TRP 3 -2.590 -7.589 0.744 19 HD1 TRP 3 HD TRP 3 -1.083 -6.022 -0.927 20 HE1 TRP 3 1HE TRP 3 0.499 -3.950 -0.613 21 HE3 TRP 3 3HE TRP 3 -2.472 -4.962 3.873 22 HZ2 TRP 3 2HZ TRP 3 1.050 -2.232 1.601 23 HZ3 TRP 3 3HZ TRP 3 -1.308 -3.140 5.068 24 HH2 TRP 3 HH TRP 3 0.426 -1.797 3.949 25 H GLY 4 H GLY 4 -4.357 -4.050 0.595 26 1HA GLY 4 1HA GLY 4 -6.239 -2.515 1.990 27 2HA GLY 4 2HA GLY 4 -5.110 -2.854 3.302 28 H GLU 5 H GLU 5 -5.047 -1.624 -0.149 29 HA GLU 5 HA GLU 5 -3.067 0.522 0.715 30 1HB GLU 5 1HB GLU 5 -1.833 -1.547 -0.034 31 2HB GLU 5 2HB GLU 5 -2.602 -1.465 -1.609 32 1HG GLU 5 1HG GLU 5 -1.436 0.619 -2.175 33 2HG GLU 5 2HG GLU 5 -0.947 0.902 -0.514 34 H SER 6 H SER 6 -4.620 2.057 0.441 35 HA SER 6 HA SER 6 -5.345 2.804 -2.425 36 1HB SER 6 1HB SER 6 -7.472 2.510 -0.207 37 2HB SER 6 2HB SER 6 -7.729 3.330 -1.751 38 HG SER 6 HG SER 6 -8.376 1.161 -1.792 39 H GLY 7 H GLY 7 -4.058 4.550 -2.387 40 1HA GLY 7 1HA GLY 7 -4.769 7.128 -1.755 41 2HA GLY 7 2HA GLY 7 -4.236 6.643 -0.152 42 H LYS 8 H LYS 8 -2.036 6.416 0.232 43 HA LYS 8 HA LYS 8 -0.176 7.680 -1.800 44 1HB LYS 8 1HB LYS 8 -0.288 8.443 0.646 45 2HB LYS 8 2HB LYS 8 0.422 6.904 1.121 46 1HG LYS 8 1HG LYS 8 2.448 7.470 -0.381 47 2HG LYS 8 2HG LYS 8 1.699 9.022 -0.746 48 1HD LYS 8 1HD LYS 8 1.746 9.646 1.697 49 2HD LYS 8 2HD LYS 8 2.428 8.067 2.103 50 1HE LYS 8 1HE LYS 8 4.479 8.580 0.680 51 2HE LYS 8 2HE LYS 8 3.804 10.166 0.280 52 1HZ LYS 8 1HZ LYS 8 5.346 10.306 2.162 53 2HZ LYS 8 2HZ LYS 8 3.832 10.714 2.676 54 3HZ LYS 8 3HZ LYS 8 4.458 9.236 3.050 55 H LEU 9 H LEU 9 1.227 6.506 -2.958 56 HA LEU 9 HA LEU 9 1.291 3.511 -2.721 57 1HB LEU 9 1HB LEU 9 2.550 5.432 -4.776 58 2HB LEU 9 2HB LEU 9 2.786 3.705 -4.797 59 HG LEU 9 HG LEU 9 0.362 3.274 -5.230 60 1HD1 LEU 9 1HD1 LEU 9 0.069 6.351 -5.415 61 2HD1 LEU 9 2HD1 LEU 9 -1.122 5.169 -6.009 62 3HD1 LEU 9 3HD1 LEU 9 -0.782 5.272 -4.280 63 1HD2 LEU 9 1HD2 LEU 9 1.714 5.195 -7.223 64 2HD2 LEU 9 2HD2 LEU 9 2.015 3.446 -7.085 65 3HD2 LEU 9 3HD2 LEU 9 0.420 4.028 -7.590 66 H ILE 10 H ILE 10 2.271 3.560 -0.611 67 HA ILE 10 HA ILE 10 5.265 3.063 -0.828 68 HB ILE 10 HB ILE 10 5.501 3.968 1.558 69 1HG1 ILE 10 1HG1 ILE 10 4.219 6.146 2.026 70 2HG1 ILE 10 2HG1 ILE 10 2.999 5.624 0.884 71 1HG2 ILE 10 1HG2 ILE 10 5.207 6.022 -0.705 72 2HG2 ILE 10 2HG2 ILE 10 6.216 6.180 0.754 73 3HG2 ILE 10 3HG2 ILE 10 6.602 4.946 -0.454 74 1HD1 ILE 10 1HD1 ILE 10 2.399 5.204 3.293 75 2HD1 ILE 10 2HD1 ILE 10 2.428 3.683 2.376 76 3HD1 ILE 10 3HD1 ILE 10 3.785 4.103 3.463 77 1HN DNP 11 H DNP 11 3.921 1.062 -1.302 78 HA DNP 11 HA DNP 11 3.054 -0.488 1.155 79 1HB DNP 11 1HB DNP 11 2.875 -1.114 -1.841 80 2HB DNP 11 2HB DNP 11 2.359 -2.211 -0.565 81 3HG DNP 11 HG DNP 11 0.982 0.188 0.078 82 H THR 12 H THR 12 5.571 -0.301 1.845 83 HA THR 12 HA THR 12 7.406 -2.167 0.667 84 HB THR 12 HB THR 12 8.069 -0.235 2.015 85 HG1 THR 12 1HG THR 12 9.723 -1.357 3.110 86 1HG2 THR 12 1HG2 THR 12 7.371 -1.853 4.554 87 2HG2 THR 12 2HG2 THR 12 8.241 -0.303 4.484 88 3HG2 THR 12 3HG2 THR 12 6.527 -0.377 4.021 89 H THR 13 H THR 13 4.938 -2.889 3.053 90 HA THR 13 HA THR 13 5.576 -5.796 2.831 91 HB THR 13 HB THR 13 7.027 -5.204 4.728 92 HG1 THR 13 1HG THR 13 4.830 -6.785 5.517 93 1HG2 THR 13 1HG2 THR 13 6.163 -4.795 7.013 94 2HG2 THR 13 2HG2 THR 13 5.724 -3.425 5.969 95 3HG2 THR 13 3HG2 THR 13 4.497 -4.641 6.416 96 H ALA 14 H ALA 14 3.807 -6.995 2.810 97 HA ALA 14 HA ALA 14 1.131 -5.652 2.915 98 1HB ALA 14 1HB ALA 14 1.656 -7.179 1.040 99 2HB ALA 14 2HB ALA 14 1.863 -8.550 2.164 100 3HB ALA 14 3HB ALA 14 0.269 -7.783 1.965 101 HXT ALA 14 HC ALA 14 0.717 -5.212 4.846 Start of MODEL 16 1 1H ACE 1 1H1 ACE 1 -9.730 -8.706 -2.680 2 2H ACE 1 2H1 ACE 1 -9.855 -7.874 -4.260 3 3H ACE 1 3H1 ACE 1 -9.142 -9.502 -4.159 4 H ILE 2 H ILE 2 -8.741 -6.400 -2.502 5 HA ILE 2 HA ILE 2 -5.719 -6.479 -3.009 6 HB ILE 2 HB ILE 2 -7.373 -3.973 -2.481 7 1HG1 ILE 2 1HG1 ILE 2 -8.050 -4.735 -4.694 8 2HG1 ILE 2 2HG1 ILE 2 -7.089 -3.288 -4.829 9 1HG2 ILE 2 1HG2 ILE 2 -5.356 -2.674 -3.239 10 2HG2 ILE 2 2HG2 ILE 2 -5.072 -3.579 -1.752 11 3HG2 ILE 2 3HG2 ILE 2 -4.416 -4.186 -3.289 12 1HD1 ILE 2 1HD1 ILE 2 -6.505 -4.905 -6.630 13 2HD1 ILE 2 2HD1 ILE 2 -5.085 -4.676 -5.585 14 3HD1 ILE 2 3HD1 ILE 2 -6.075 -6.153 -5.440 15 H TRP 3 H TRP 3 -4.391 -6.207 -1.315 16 HA TRP 3 HA TRP 3 -5.222 -7.026 1.314 17 1HB TRP 3 1HB TRP 3 -3.017 -6.940 2.098 18 2HB TRP 3 2HB TRP 3 -2.941 -7.448 0.441 19 HD1 TRP 3 HD TRP 3 -1.387 -5.948 -1.243 20 HE1 TRP 3 1HE TRP 3 0.327 -3.983 -0.933 21 HE3 TRP 3 3HE TRP 3 -2.615 -4.874 3.597 22 HZ2 TRP 3 2HZ TRP 3 1.028 -2.338 1.292 23 HZ3 TRP 3 3HZ TRP 3 -1.309 -3.154 4.795 24 HH2 TRP 3 HH TRP 3 0.484 -1.905 3.660 25 H GLY 4 H GLY 4 -4.519 -3.816 0.388 26 1HA GLY 4 1HA GLY 4 -6.293 -2.212 1.842 27 2HA GLY 4 2HA GLY 4 -5.167 -2.638 3.130 28 H GLU 5 H GLU 5 -5.085 -1.333 -0.293 29 HA GLU 5 HA GLU 5 -2.985 0.687 0.597 30 1HB GLU 5 1HB GLU 5 -1.865 -1.411 -0.231 31 2HB GLU 5 2HB GLU 5 -2.660 -1.254 -1.788 32 1HG GLU 5 1HG GLU 5 -1.407 0.777 -2.336 33 2HG GLU 5 2HG GLU 5 -0.889 1.018 -0.679 34 H SER 6 H SER 6 -4.497 2.285 0.415 35 HA SER 6 HA SER 6 -5.166 3.212 -2.403 36 1HB SER 6 1HB SER 6 -7.369 2.864 -0.266 37 2HB SER 6 2HB SER 6 -7.553 3.730 -1.793 38 HG SER 6 HG SER 6 -6.841 1.719 -2.817 39 H GLY 7 H GLY 7 -3.801 4.894 -2.190 40 1HA GLY 7 1HA GLY 7 -4.469 7.457 -1.431 41 2HA GLY 7 2HA GLY 7 -4.011 6.855 0.156 42 H LYS 8 H LYS 8 -1.837 6.476 0.590 43 HA LYS 8 HA LYS 8 0.146 7.835 -1.256 44 1HB LYS 8 1HB LYS 8 -0.022 8.373 1.246 45 2HB LYS 8 2HB LYS 8 0.607 6.768 1.596 46 1HG LYS 8 1HG LYS 8 2.705 7.383 0.212 47 2HG LYS 8 2HG LYS 8 2.035 8.995 -0.016 48 1HD LYS 8 1HD LYS 8 2.025 9.368 2.479 49 2HD LYS 8 2HD LYS 8 2.629 7.728 2.741 50 1HE LYS 8 1HE LYS 8 4.744 8.294 1.435 51 2HE LYS 8 2HE LYS 8 4.147 9.941 1.185 52 1HZ LYS 8 1HZ LYS 8 4.119 10.235 3.626 53 2HZ LYS 8 2HZ LYS 8 4.674 8.700 3.858 54 3HZ LYS 8 3HZ LYS 8 5.632 9.819 3.114 55 H LEU 9 H LEU 9 1.506 6.700 -2.500 56 HA LEU 9 HA LEU 9 1.451 3.695 -2.508 57 1HB LEU 9 1HB LEU 9 2.813 5.724 -4.383 58 2HB LEU 9 2HB LEU 9 2.987 3.998 -4.542 59 HG LEU 9 HG LEU 9 0.556 3.693 -5.039 60 1HD1 LEU 9 1HD1 LEU 9 0.379 6.784 -4.981 61 2HD1 LEU 9 2HD1 LEU 9 -0.845 5.698 -5.682 62 3HD1 LEU 9 3HD1 LEU 9 -0.529 5.651 -3.947 63 1HD2 LEU 9 1HD2 LEU 9 2.009 5.715 -6.853 64 2HD2 LEU 9 2HD2 LEU 9 2.244 3.950 -6.853 65 3HD2 LEU 9 3HD2 LEU 9 0.680 4.630 -7.330 66 H ILE 10 H ILE 10 2.399 3.524 -0.392 67 HA ILE 10 HA ILE 10 5.377 2.935 -0.615 68 HB ILE 10 HB ILE 10 5.604 3.608 1.847 69 1HG1 ILE 10 1HG1 ILE 10 4.390 5.781 2.494 70 2HG1 ILE 10 2HG1 ILE 10 3.171 5.405 1.295 71 1HG2 ILE 10 1HG2 ILE 10 5.418 5.869 -0.223 72 2HG2 ILE 10 2HG2 ILE 10 6.407 5.859 1.258 73 3HG2 ILE 10 3HG2 ILE 10 6.772 4.726 -0.052 74 1HD1 ILE 10 1HD1 ILE 10 2.523 4.794 3.649 75 2HD1 ILE 10 2HD1 ILE 10 2.513 3.360 2.600 76 3HD1 ILE 10 3HD1 ILE 10 3.868 3.634 3.736 77 1HN DNP 11 H DNP 11 3.968 1.041 -1.294 78 HA DNP 11 HA DNP 11 3.004 -0.701 0.989 79 1HB DNP 11 1HB DNP 11 2.874 -1.052 -2.056 80 2HB DNP 11 2HB DNP 11 2.282 -2.230 -0.889 81 3HG DNP 11 HG DNP 11 1.012 0.220 -0.117 82 H THR 12 H THR 12 5.517 -0.662 1.733 83 HA THR 12 HA THR 12 7.289 -2.511 0.411 84 HB THR 12 HB THR 12 8.055 -0.706 1.863 85 HG1 THR 12 1HG THR 12 9.303 -2.547 1.396 86 1HG2 THR 12 1HG2 THR 12 7.246 -2.404 4.313 87 2HG2 THR 12 2HG2 THR 12 8.210 -0.910 4.324 88 3HG2 THR 12 3HG2 THR 12 6.497 -0.853 3.852 89 H THR 13 H THR 13 4.826 -3.259 2.816 90 HA THR 13 HA THR 13 5.273 -6.170 2.352 91 HB THR 13 HB THR 13 6.849 -5.807 4.213 92 HG1 THR 13 1HG THR 13 5.984 -7.509 5.453 93 1HG2 THR 13 1HG2 THR 13 6.120 -5.527 6.562 94 2HG2 THR 13 2HG2 THR 13 5.695 -4.064 5.646 95 3HG2 THR 13 3HG2 THR 13 4.436 -5.256 6.065 96 H ALA 14 H ALA 14 3.441 -7.259 2.343 97 HA ALA 14 HA ALA 14 0.862 -5.791 2.638 98 1HB ALA 14 1HB ALA 14 1.217 -7.320 0.716 99 2HB ALA 14 2HB ALA 14 1.372 -8.721 1.808 100 3HB ALA 14 3HB ALA 14 -0.173 -7.845 1.680 101 HXT ALA 14 HC ALA 14 2.139 -8.675 4.049 Start of MODEL 17 1 1H ACE 1 1H1 ACE 1 -6.911 -9.266 -0.599 2 2H ACE 1 2H1 ACE 1 -6.008 -10.348 0.489 3 3H ACE 1 3H1 ACE 1 -7.049 -9.077 1.176 4 H ILE 2 H ILE 2 -6.485 -6.858 0.128 5 HA ILE 2 HA ILE 2 -3.477 -6.421 -0.083 6 HB ILE 2 HB ILE 2 -5.617 -4.357 -0.711 7 1HG1 ILE 2 1HG1 ILE 2 -5.925 -6.113 -2.377 8 2HG1 ILE 2 2HG1 ILE 2 -5.227 -4.703 -3.128 9 1HG2 ILE 2 1HG2 ILE 2 -3.816 -3.116 -1.939 10 2HG2 ILE 2 2HG2 ILE 2 -3.505 -3.232 -0.205 11 3HG2 ILE 2 3HG2 ILE 2 -2.609 -4.274 -1.333 12 1HD1 ILE 2 1HD1 ILE 2 -4.183 -6.796 -4.007 13 2HD1 ILE 2 2HD1 ILE 2 -2.949 -5.830 -3.171 14 3HD1 ILE 2 3HD1 ILE 2 -3.646 -7.264 -2.377 15 H TRP 3 H TRP 3 -2.437 -5.303 1.397 16 HA TRP 3 HA TRP 3 -3.496 -5.015 4.066 17 1HB TRP 3 1HB TRP 3 -1.420 -4.590 4.881 18 2HB TRP 3 2HB TRP 3 -1.069 -5.514 3.458 19 HD1 TRP 3 HD TRP 3 0.354 -4.142 1.401 20 HE1 TRP 3 1HE TRP 3 1.807 -1.966 1.395 21 HE3 TRP 3 3HE TRP 3 -1.278 -2.318 5.898 22 HZ2 TRP 3 2HZ TRP 3 2.218 0.123 3.281 23 HZ3 TRP 3 3HZ TRP 3 -0.301 -0.210 6.742 24 HH2 TRP 3 HH TRP 3 1.421 0.992 5.454 25 H GLY 4 H GLY 4 -2.948 -2.462 1.872 26 1HA GLY 4 1HA GLY 4 -4.951 -0.585 2.643 27 2HA GLY 4 2HA GLY 4 -3.649 -0.230 3.781 28 H GLU 5 H GLU 5 -4.252 -0.553 0.191 29 HA GLU 5 HA GLU 5 -2.116 1.596 -0.295 30 1HB GLU 5 1HB GLU 5 -1.185 -0.645 -0.628 31 2HB GLU 5 2HB GLU 5 -2.493 -1.112 -1.709 32 1HG GLU 5 1HG GLU 5 -1.699 0.383 -3.484 33 2HG GLU 5 2HG GLU 5 -0.568 1.184 -2.391 34 H SER 6 H SER 6 -3.593 3.172 -0.596 35 HA SER 6 HA SER 6 -5.143 3.162 -3.202 36 1HB SER 6 1HB SER 6 -6.806 2.313 -1.534 37 2HB SER 6 2HB SER 6 -6.564 3.738 -0.518 38 HG SER 6 HG SER 6 -7.272 5.017 -2.261 39 H GLY 7 H GLY 7 -3.794 4.694 -3.978 40 1HA GLY 7 1HA GLY 7 -3.629 7.137 -4.484 41 2HA GLY 7 2HA GLY 7 -4.020 7.544 -2.830 42 H LYS 8 H LYS 8 -2.343 6.658 -1.196 43 HA LYS 8 HA LYS 8 0.289 7.829 -1.860 44 1HB LYS 8 1HB LYS 8 -0.874 7.940 0.405 45 2HB LYS 8 2HB LYS 8 -0.551 6.227 0.640 46 1HG LYS 8 1HG LYS 8 1.964 6.746 0.485 47 2HG LYS 8 2HG LYS 8 1.572 8.456 0.306 48 1HD LYS 8 1HD LYS 8 0.443 8.446 2.563 49 2HD LYS 8 2HD LYS 8 0.754 6.714 2.728 50 1HE LYS 8 1HE LYS 8 3.262 7.148 2.632 51 2HE LYS 8 2HE LYS 8 2.955 8.884 2.477 52 1HZ LYS 8 1HZ LYS 8 3.372 8.260 4.796 53 2HZ LYS 8 2HZ LYS 8 1.825 8.816 4.660 54 3HZ LYS 8 3HZ LYS 8 2.109 7.199 4.803 55 H LEU 9 H LEU 9 2.166 6.854 -2.386 56 HA LEU 9 HA LEU 9 2.172 3.989 -3.254 57 1HB LEU 9 1HB LEU 9 4.395 6.113 -3.318 58 2HB LEU 9 2HB LEU 9 4.557 4.545 -4.034 59 HG LEU 9 HG LEU 9 2.155 6.097 -5.053 60 1HD1 LEU 9 1HD1 LEU 9 5.002 7.061 -5.738 61 2HD1 LEU 9 2HD1 LEU 9 3.490 7.598 -6.514 62 3HD1 LEU 9 3HD1 LEU 9 3.784 7.964 -4.804 63 1HD2 LEU 9 1HD2 LEU 9 4.417 4.616 -6.569 64 2HD2 LEU 9 2HD2 LEU 9 2.848 3.901 -6.121 65 3HD2 LEU 9 3HD2 LEU 9 2.918 5.249 -7.273 66 H ILE 10 H ILE 10 1.872 2.977 -1.315 67 HA ILE 10 HA ILE 10 4.406 2.217 0.153 68 HB ILE 10 HB ILE 10 3.018 2.155 2.347 69 1HG1 ILE 10 1HG1 ILE 10 1.656 4.264 2.791 70 2HG1 ILE 10 2HG1 ILE 10 1.494 4.495 1.063 71 1HG2 ILE 10 1HG2 ILE 10 4.172 4.835 1.398 72 2HG2 ILE 10 2HG2 ILE 10 4.005 4.284 3.082 73 3HG2 ILE 10 3HG2 ILE 10 5.118 3.448 1.990 74 1HD1 ILE 10 1HD1 ILE 10 -0.521 3.437 2.153 75 2HD1 ILE 10 2HD1 ILE 10 0.152 2.371 0.903 76 3HD1 ILE 10 3HD1 ILE 10 0.456 2.034 2.629 77 1HN DNP 11 H DNP 11 3.951 0.597 -1.557 78 HA DNP 11 HA DNP 11 1.895 -1.528 -0.734 79 1HB DNP 11 1HB DNP 11 3.286 -1.028 -3.420 80 2HB DNP 11 2HB DNP 11 2.208 -2.367 -3.091 81 3HG DNP 11 HG DNP 11 1.370 0.574 -2.975 82 H THR 12 H THR 12 3.840 -1.771 1.074 83 HA THR 12 HA THR 12 5.999 -3.525 0.290 84 HB THR 12 HB THR 12 6.107 -2.053 2.226 85 HG1 THR 12 1HG THR 12 6.447 -4.791 2.823 86 1HG2 THR 12 1HG2 THR 12 4.323 -4.045 3.775 87 2HG2 THR 12 2HG2 THR 12 5.237 -2.682 4.460 88 3HG2 THR 12 3HG2 THR 12 3.879 -2.371 3.360 89 H THR 13 H THR 13 2.757 -4.450 1.343 90 HA THR 13 HA THR 13 3.352 -7.299 0.588 91 HB THR 13 HB THR 13 4.005 -7.387 2.922 92 HG1 THR 13 1HG THR 13 3.099 -9.138 1.887 93 1HG2 THR 13 1HG2 THR 13 2.458 -7.346 4.821 94 2HG2 THR 13 2HG2 THR 13 2.447 -5.736 4.069 95 3HG2 THR 13 3HG2 THR 13 1.092 -6.865 3.803 96 H ALA 14 H ALA 14 2.139 -6.348 -1.125 97 HA ALA 14 HA ALA 14 -0.822 -5.895 -0.722 98 1HB ALA 14 1HB ALA 14 0.513 -4.376 -2.183 99 2HB ALA 14 2HB ALA 14 0.924 -5.730 -3.265 100 3HB ALA 14 3HB ALA 14 -0.760 -5.189 -3.107 101 HXT ALA 14 HC ALA 14 -1.275 -7.864 -0.015 Start of MODEL 18 1 1H ACE 1 1H1 ACE 1 -10.063 -7.005 1.177 2 2H ACE 1 2H1 ACE 1 -10.671 -6.314 -0.358 3 3H ACE 1 3H1 ACE 1 -10.305 -8.052 -0.242 4 H ILE 2 H ILE 2 -8.679 -5.002 0.514 5 HA ILE 2 HA ILE 2 -6.206 -5.886 -1.064 6 HB ILE 2 HB ILE 2 -7.007 -3.005 -0.471 7 1HG1 ILE 2 1HG1 ILE 2 -8.651 -3.819 -2.077 8 2HG1 ILE 2 2HG1 ILE 2 -7.582 -2.676 -2.843 9 1HG2 ILE 2 1HG2 ILE 2 -5.274 -2.333 -2.165 10 2HG2 ILE 2 2HG2 ILE 2 -4.579 -3.111 -0.742 11 3HG2 ILE 2 3HG2 ILE 2 -4.727 -4.025 -2.260 12 1HD1 ILE 2 1HD1 ILE 2 -8.081 -4.577 -4.372 13 2HD1 ILE 2 2HD1 ILE 2 -6.344 -4.589 -3.993 14 3HD1 ILE 2 3HD1 ILE 2 -7.440 -5.752 -3.202 15 H TRP 3 H TRP 3 -4.270 -5.765 -0.079 16 HA TRP 3 HA TRP 3 -4.083 -6.052 2.779 17 1HB TRP 3 1HB TRP 3 -1.742 -6.355 2.657 18 2HB TRP 3 2HB TRP 3 -2.465 -7.129 1.283 19 HD1 TRP 3 HD TRP 3 -1.540 -6.414 -1.165 20 HE1 TRP 3 1HE TRP 3 0.393 -4.883 -2.073 21 HE3 TRP 3 3HE TRP 3 -0.450 -4.149 3.285 22 HZ2 TRP 3 2HZ TRP 3 2.186 -3.078 -0.828 23 HZ3 TRP 3 3HZ TRP 3 1.449 -2.570 3.374 24 HH2 TRP 3 HH TRP 3 2.752 -2.045 1.357 25 H GLY 4 H GLY 4 -3.259 -3.237 1.026 26 1HA GLY 4 1HA GLY 4 -4.003 -1.146 2.780 27 2HA GLY 4 2HA GLY 4 -2.456 -1.627 3.470 28 H GLU 5 H GLU 5 -3.744 -1.016 0.104 29 HA GLU 5 HA GLU 5 -1.688 1.124 -0.368 30 1HB GLU 5 1HB GLU 5 -0.405 -0.951 -0.742 31 2HB GLU 5 2HB GLU 5 -1.579 -1.552 -1.904 32 1HG GLU 5 1HG GLU 5 -0.940 0.088 -3.579 33 2HG GLU 5 2HG GLU 5 -0.134 1.111 -2.395 34 H SER 6 H SER 6 -3.523 2.368 -0.572 35 HA SER 6 HA SER 6 -4.867 2.319 -3.279 36 1HB SER 6 1HB SER 6 -6.383 0.878 -1.902 37 2HB SER 6 2HB SER 6 -6.572 2.163 -0.704 38 HG SER 6 HG SER 6 -7.451 3.470 -2.346 39 H GLY 7 H GLY 7 -3.795 4.195 -3.670 40 1HA GLY 7 1HA GLY 7 -4.283 6.672 -3.898 41 2HA GLY 7 2HA GLY 7 -4.805 6.743 -2.231 42 H LYS 8 H LYS 8 -2.998 5.980 -0.642 43 HA LYS 8 HA LYS 8 -0.681 7.802 -0.991 44 1HB LYS 8 1HB LYS 8 -1.903 7.363 1.199 45 2HB LYS 8 2HB LYS 8 -1.227 5.739 1.239 46 1HG LYS 8 1HG LYS 8 1.120 6.779 1.297 47 2HG LYS 8 2HG LYS 8 0.383 8.382 1.295 48 1HD LYS 8 1HD LYS 8 -0.806 7.840 3.465 49 2HD LYS 8 2HD LYS 8 -0.106 6.217 3.448 50 1HE LYS 8 1HE LYS 8 2.236 7.227 3.547 51 2HE LYS 8 2HE LYS 8 1.530 8.848 3.585 52 1HZ LYS 8 1HZ LYS 8 1.047 6.723 5.637 53 2HZ LYS 8 2HZ LYS 8 2.016 8.044 5.832 54 3HZ LYS 8 3HZ LYS 8 0.384 8.231 5.673 55 H LEU 9 H LEU 9 1.358 7.322 -1.585 56 HA LEU 9 HA LEU 9 2.003 4.631 -2.747 57 1HB LEU 9 1HB LEU 9 3.626 7.251 -2.638 58 2HB LEU 9 2HB LEU 9 4.238 5.765 -3.312 59 HG LEU 9 HG LEU 9 2.513 5.767 -5.128 60 1HD1 LEU 9 1HD1 LEU 9 1.672 8.529 -4.009 61 2HD1 LEU 9 2HD1 LEU 9 1.224 7.889 -5.610 62 3HD1 LEU 9 3HD1 LEU 9 0.639 7.084 -4.152 63 1HD2 LEU 9 1HD2 LEU 9 4.204 8.335 -4.929 64 2HD2 LEU 9 2HD2 LEU 9 4.781 6.740 -5.470 65 3HD2 LEU 9 3HD2 LEU 9 3.561 7.605 -6.421 66 H ILE 10 H ILE 10 1.905 3.418 -0.866 67 HA ILE 10 HA ILE 10 4.570 3.131 0.564 68 HB ILE 10 HB ILE 10 3.265 2.531 2.702 69 1HG1 ILE 10 1HG1 ILE 10 1.305 4.060 3.266 70 2HG1 ILE 10 2HG1 ILE 10 1.076 4.364 1.557 71 1HG2 ILE 10 1HG2 ILE 10 3.517 5.503 1.981 72 2HG2 ILE 10 2HG2 ILE 10 3.535 4.797 3.615 73 3HG2 ILE 10 3HG2 ILE 10 4.852 4.441 2.487 74 1HD1 ILE 10 1HD1 ILE 10 -0.502 2.640 2.508 75 2HD1 ILE 10 2HD1 ILE 10 0.480 1.938 1.207 76 3HD1 ILE 10 3HD1 ILE 10 0.868 1.584 2.913 77 1HN DNP 11 H DNP 11 4.423 1.696 -1.426 78 HA DNP 11 HA DNP 11 3.067 -0.981 -0.824 79 1HB DNP 11 1HB DNP 11 4.175 0.115 -3.450 80 2HB DNP 11 2HB DNP 11 3.529 -1.498 -3.239 81 3HG DNP 11 HG DNP 11 1.906 1.079 -2.938 82 H THR 12 H THR 12 5.000 -0.959 0.962 83 HA THR 12 HA THR 12 7.561 -1.944 -0.062 84 HB THR 12 HB THR 12 7.459 -0.555 1.892 85 HG1 THR 12 1HG THR 12 8.851 -1.850 3.144 86 1HG2 THR 12 1HG2 THR 12 6.291 -2.896 3.531 87 2HG2 THR 12 2HG2 THR 12 6.861 -1.332 4.150 88 3HG2 THR 12 3HG2 THR 12 5.409 -1.400 3.128 89 H THR 13 H THR 13 4.935 -3.747 1.632 90 HA THR 13 HA THR 13 5.735 -6.221 0.203 91 HB THR 13 HB THR 13 7.415 -6.277 2.020 92 HG1 THR 13 1HG THR 13 6.903 -8.407 2.628 93 1HG2 THR 13 1HG2 THR 13 6.861 -6.914 4.346 94 2HG2 THR 13 2HG2 THR 13 6.169 -5.314 4.001 95 3HG2 THR 13 3HG2 THR 13 5.119 -6.754 4.031 96 H ALA 14 H ALA 14 4.137 -7.679 0.031 97 HA ALA 14 HA ALA 14 1.379 -6.812 0.830 98 1HB ALA 14 1HB ALA 14 1.798 -7.612 -1.480 99 2HB ALA 14 2HB ALA 14 2.280 -9.218 -0.871 100 3HB ALA 14 3HB ALA 14 0.609 -8.642 -0.661 101 HXT ALA 14 HC ALA 14 1.468 -6.989 2.899 Start of MODEL 19 1 1H ACE 1 1H1 ACE 1 -10.930 -6.877 -2.784 2 2H ACE 1 2H1 ACE 1 -10.773 -5.873 -4.257 3 3H ACE 1 3H1 ACE 1 -10.404 -7.614 -4.317 4 H ILE 2 H ILE 2 -9.522 -4.858 -2.281 5 HA ILE 2 HA ILE 2 -6.547 -5.515 -2.616 6 HB ILE 2 HB ILE 2 -7.704 -2.768 -1.982 7 1HG1 ILE 2 1HG1 ILE 2 -8.294 -3.219 -4.307 8 2HG1 ILE 2 2HG1 ILE 2 -7.065 -1.987 -4.227 9 1HG2 ILE 2 1HG2 ILE 2 -5.409 -1.854 -2.455 10 2HG2 ILE 2 2HG2 ILE 2 -5.456 -2.900 -1.035 11 3HG2 ILE 2 3HG2 ILE 2 -4.782 -3.518 -2.560 12 1HD1 ILE 2 1HD1 ILE 2 -5.297 -3.687 -4.933 13 2HD1 ILE 2 2HD1 ILE 2 -6.560 -4.944 -5.009 14 3HD1 ILE 2 3HD1 ILE 2 -6.620 -3.552 -6.112 15 H TRP 3 H TRP 3 -5.328 -5.642 -0.814 16 HA TRP 3 HA TRP 3 -6.532 -6.471 1.671 17 1HB TRP 3 1HB TRP 3 -4.396 -6.798 2.671 18 2HB TRP 3 2HB TRP 3 -4.376 -7.361 1.028 19 HD1 TRP 3 HD TRP 3 -2.424 -6.425 -0.569 20 HE1 TRP 3 1HE TRP 3 -0.346 -4.846 -0.298 21 HE3 TRP 3 3HE TRP 3 -3.613 -4.703 4.092 22 HZ2 TRP 3 2HZ TRP 3 0.591 -3.210 1.828 23 HZ3 TRP 3 3HZ TRP 3 -2.021 -3.199 5.236 24 HH2 TRP 3 HH TRP 3 0.052 -2.465 4.122 25 H GLY 4 H GLY 4 -5.126 -3.409 1.088 26 1HA GLY 4 1HA GLY 4 -6.764 -1.658 2.571 27 2HA GLY 4 2HA GLY 4 -5.775 -2.330 3.859 28 H GLU 5 H GLU 5 -5.038 -1.141 0.490 29 HA GLU 5 HA GLU 5 -3.382 1.122 1.522 30 1HB GLU 5 1HB GLU 5 -1.863 -0.845 1.839 31 2HB GLU 5 2HB GLU 5 -1.991 -1.271 0.144 32 1HG GLU 5 1HG GLU 5 -0.847 0.908 -0.493 33 2HG GLU 5 2HG GLU 5 -0.824 1.402 1.195 34 H SER 6 H SER 6 -4.557 2.462 0.253 35 HA SER 6 HA SER 6 -4.221 2.282 -2.770 36 1HB SER 6 1HB SER 6 -6.391 1.138 -2.282 37 2HB SER 6 2HB SER 6 -6.996 2.575 -1.448 38 HG SER 6 HG SER 6 -6.738 3.728 -3.392 39 H GLY 7 H GLY 7 -2.994 4.041 -2.913 40 1HA GLY 7 1HA GLY 7 -3.905 6.685 -3.177 41 2HA GLY 7 2HA GLY 7 -3.576 6.632 -1.446 42 H LYS 8 H LYS 8 -1.438 6.393 -0.746 43 HA LYS 8 HA LYS 8 0.677 7.351 -2.680 44 1HB LYS 8 1HB LYS 8 0.317 8.384 -0.372 45 2HB LYS 8 2HB LYS 8 0.890 6.890 0.361 46 1HG LYS 8 1HG LYS 8 3.122 7.215 -0.881 47 2HG LYS 8 2HG LYS 8 2.503 8.726 -1.543 48 1HD LYS 8 1HD LYS 8 2.239 9.663 0.781 49 2HD LYS 8 2HD LYS 8 2.774 8.130 1.479 50 1HE LYS 8 1HE LYS 8 5.031 8.385 0.323 51 2HE LYS 8 2HE LYS 8 4.502 9.925 -0.369 52 1HZ LYS 8 1HZ LYS 8 5.764 10.264 1.688 53 2HZ LYS 8 2HZ LYS 8 4.215 10.783 1.917 54 3HZ LYS 8 3HZ LYS 8 4.705 9.348 2.561 55 H LEU 9 H LEU 9 2.279 6.089 -3.454 56 HA LEU 9 HA LEU 9 2.203 3.120 -3.019 57 1HB LEU 9 1HB LEU 9 3.926 4.872 -4.881 58 2HB LEU 9 2HB LEU 9 4.098 3.143 -4.750 59 HG LEU 9 HG LEU 9 1.797 2.746 -5.649 60 1HD1 LEU 9 1HD1 LEU 9 1.674 5.811 -6.076 61 2HD1 LEU 9 2HD1 LEU 9 0.581 4.624 -6.829 62 3HD1 LEU 9 3HD1 LEU 9 0.565 4.836 -5.077 63 1HD2 LEU 9 1HD2 LEU 9 3.605 4.494 -7.430 64 2HD2 LEU 9 2HD2 LEU 9 3.801 2.750 -7.130 65 3HD2 LEU 9 3HD2 LEU 9 2.368 3.340 -7.987 66 H ILE 10 H ILE 10 2.742 3.176 -0.812 67 HA ILE 10 HA ILE 10 5.700 2.735 -0.315 68 HB ILE 10 HB ILE 10 5.402 3.831 1.998 69 1HG1 ILE 10 1HG1 ILE 10 4.073 6.004 2.043 70 2HG1 ILE 10 2HG1 ILE 10 3.162 5.451 0.654 71 1HG2 ILE 10 1HG2 ILE 10 6.311 5.973 1.228 72 2HG2 ILE 10 2HG2 ILE 10 6.941 4.663 0.219 73 3HG2 ILE 10 3HG2 ILE 10 5.653 5.720 -0.405 74 1HD1 ILE 10 1HD1 ILE 10 3.226 4.039 3.410 75 2HD1 ILE 10 2HD1 ILE 10 1.958 5.148 2.844 76 3HD1 ILE 10 3HD1 ILE 10 2.182 3.586 2.032 77 1HN DNP 11 H DNP 11 4.481 0.648 -0.862 78 HA DNP 11 HA DNP 11 3.299 -0.622 1.681 79 1HB DNP 11 1HB DNP 11 2.915 -1.484 -1.216 80 2HB DNP 11 2HB DNP 11 2.273 -2.296 0.191 81 3HG DNP 11 HG DNP 11 0.974 -0.133 -1.173 82 H THR 12 H THR 12 5.758 -0.839 2.398 83 HA THR 12 HA THR 12 7.435 -2.733 1.115 84 HB THR 12 HB THR 12 8.171 -1.061 2.755 85 HG1 THR 12 1HG THR 12 9.665 -2.460 3.754 86 1HG2 THR 12 1HG2 THR 12 7.197 -2.952 4.998 87 2HG2 THR 12 2HG2 THR 12 8.192 -1.491 5.196 88 3HG2 THR 12 3HG2 THR 12 6.508 -1.348 4.646 89 H THR 13 H THR 13 4.730 -3.556 3.154 90 HA THR 13 HA THR 13 5.243 -6.463 2.673 91 HB THR 13 HB THR 13 6.437 -6.132 4.817 92 HG1 THR 13 1HG THR 13 5.375 -7.887 5.808 93 1HG2 THR 13 1HG2 THR 13 3.696 -5.679 6.173 94 2HG2 THR 13 2HG2 THR 13 5.252 -5.950 6.985 95 3HG2 THR 13 3HG2 THR 13 4.992 -4.458 6.055 96 H ALA 14 H ALA 14 3.434 -7.637 2.457 97 HA ALA 14 HA ALA 14 0.862 -6.144 2.126 98 1HB ALA 14 1HB ALA 14 1.506 -9.095 1.535 99 2HB ALA 14 2HB ALA 14 0.026 -8.224 1.068 100 3HB ALA 14 3HB ALA 14 1.586 -7.741 0.378 101 HXT ALA 14 HC ALA 14 0.135 -5.650 3.951 Start of MODEL 20 1 1H ACE 1 1H1 ACE 1 0.054 2.051 10.232 2 2H ACE 1 2H1 ACE 1 -1.438 1.088 10.455 3 3H ACE 1 3H1 ACE 1 0.158 0.308 10.578 4 H ILE 2 H ILE 2 -1.488 2.451 8.299 5 HA ILE 2 HA ILE 2 -0.810 0.556 5.986 6 HB ILE 2 HB ILE 2 -3.219 2.388 6.141 7 1HG1 ILE 2 1HG1 ILE 2 -3.622 0.423 7.557 8 2HG1 ILE 2 2HG1 ILE 2 -4.626 0.334 6.133 9 1HG2 ILE 2 1HG2 ILE 2 -2.568 2.326 3.797 10 2HG2 ILE 2 2HG2 ILE 2 -2.443 0.555 3.817 11 3HG2 ILE 2 3HG2 ILE 2 -4.025 1.347 4.003 12 1HD1 ILE 2 1HD1 ILE 2 -3.687 -1.914 6.670 13 2HD1 ILE 2 2HD1 ILE 2 -3.016 -1.383 5.113 14 3HD1 ILE 2 3HD1 ILE 2 -2.025 -1.297 6.586 15 H TRP 3 H TRP 3 0.160 1.304 4.361 16 HA TRP 3 HA TRP 3 1.636 3.875 4.479 17 1HB TRP 3 1HB TRP 3 1.746 1.842 2.207 18 2HB TRP 3 2HB TRP 3 2.804 3.223 2.379 19 HD1 TRP 3 HD TRP 3 2.801 -0.385 3.060 20 HE1 TRP 3 1HE TRP 3 4.683 -1.169 4.724 21 HE3 TRP 3 3HE TRP 3 3.969 4.263 4.834 22 HZ2 TRP 3 2HZ TRP 3 6.393 0.229 6.542 23 HZ3 TRP 3 3HZ TRP 3 5.748 4.476 6.535 24 HH2 TRP 3 HH TRP 3 6.942 2.493 7.377 25 H GLY 4 H GLY 4 -0.436 2.763 1.897 26 1HA GLY 4 1HA GLY 4 -1.903 5.342 1.613 27 2HA GLY 4 2HA GLY 4 -0.583 5.290 0.459 28 H GLU 5 H GLU 5 -3.563 3.432 1.446 29 HA GLU 5 HA GLU 5 -3.493 1.883 -1.103 30 1HB GLU 5 1HB GLU 5 -4.885 1.539 1.459 31 2HB GLU 5 2HB GLU 5 -6.104 1.646 0.258 32 1HG GLU 5 1HG GLU 5 -5.829 -0.499 -0.213 33 2HG GLU 5 2HG GLU 5 -4.353 -0.141 -1.050 34 H SER 6 H SER 6 -3.652 3.282 -2.775 35 HA SER 6 HA SER 6 -6.386 4.219 -3.523 36 1HB SER 6 1HB SER 6 -5.599 6.183 -2.133 37 2HB SER 6 2HB SER 6 -4.201 6.385 -3.191 38 HG SER 6 HG SER 6 -6.952 6.528 -3.912 39 H GLY 7 H GLY 7 -6.052 2.704 -5.154 40 1HA GLY 7 1HA GLY 7 -5.731 2.401 -7.562 41 2HA GLY 7 2HA GLY 7 -4.591 3.727 -7.619 42 H LYS 8 H LYS 8 -2.497 3.264 -6.396 43 HA LYS 8 HA LYS 8 -1.259 0.778 -7.513 44 1HB LYS 8 1HB LYS 8 -0.054 3.048 -5.796 45 2HB LYS 8 2HB LYS 8 0.872 1.692 -6.418 46 1HG LYS 8 1HG LYS 8 0.318 2.334 -8.787 47 2HG LYS 8 2HG LYS 8 -0.613 3.715 -8.203 48 1HD LYS 8 1HD LYS 8 1.462 4.646 -7.082 49 2HD LYS 8 2HD LYS 8 2.399 3.271 -7.677 50 1HE LYS 8 1HE LYS 8 1.876 3.951 -10.077 51 2HE LYS 8 2HE LYS 8 0.934 5.326 -9.482 52 1HZ LYS 8 1HZ LYS 8 3.851 4.900 -8.963 53 2HZ LYS 8 2HZ LYS 8 3.215 5.986 -10.029 54 3HZ LYS 8 3HZ LYS 8 2.974 6.180 -8.409 55 H LEU 9 H LEU 9 -0.427 -0.934 -6.411 56 HA LEU 9 HA LEU 9 -1.628 -1.603 -3.769 57 1HB LEU 9 1HB LEU 9 -1.423 -3.238 -5.710 58 2HB LEU 9 2HB LEU 9 0.307 -3.165 -5.577 59 HG LEU 9 HG LEU 9 -0.395 -3.972 -2.954 60 1HD1 LEU 9 1HD1 LEU 9 -2.829 -4.296 -3.579 61 2HD1 LEU 9 2HD1 LEU 9 -2.348 -5.444 -4.853 62 3HD1 LEU 9 3HD1 LEU 9 -2.045 -5.828 -3.149 63 1HD2 LEU 9 1HD2 LEU 9 0.413 -6.223 -3.619 64 2HD2 LEU 9 2HD2 LEU 9 0.236 -5.811 -5.344 65 3HD2 LEU 9 3HD2 LEU 9 1.425 -4.953 -4.332 66 H ILE 10 H ILE 10 -0.728 -0.258 -2.288 67 HA ILE 10 HA ILE 10 1.959 -1.034 -1.193 68 HB ILE 10 HB ILE 10 2.717 0.630 -2.640 69 1HG1 ILE 10 1HG1 ILE 10 3.894 2.193 -1.198 70 2HG1 ILE 10 2HG1 ILE 10 2.715 2.022 0.088 71 1HG2 ILE 10 1HG2 ILE 10 0.813 2.760 -1.481 72 2HG2 ILE 10 2HG2 ILE 10 2.081 3.021 -2.699 73 3HG2 ILE 10 3HG2 ILE 10 0.676 2.018 -3.092 74 1HD1 ILE 10 1HD1 ILE 10 4.556 -0.266 -0.881 75 2HD1 ILE 10 2HD1 ILE 10 4.831 0.757 0.560 76 3HD1 ILE 10 3HD1 ILE 10 3.438 -0.340 0.506 77 1HN DNP 11 H DNP 11 0.356 -1.980 0.242 78 HA DNP 11 HA DNP 11 -0.667 -0.014 2.350 79 1HB DNP 11 1HB DNP 11 -1.892 -2.732 1.605 80 2HB DNP 11 2HB DNP 11 -2.433 -1.677 2.907 81 3HG DNP 11 HG DNP 11 -2.310 -0.325 0.232 82 H THR 12 H THR 12 0.753 -3.422 2.433 83 HA THR 12 HA THR 12 1.862 -2.625 5.154 84 HB THR 12 HB THR 12 1.474 -4.924 6.034 85 HG1 THR 12 1HG THR 12 -0.280 -6.059 5.047 86 1HG2 THR 12 1HG2 THR 12 -0.054 -3.053 6.742 87 2HG2 THR 12 2HG2 THR 12 -1.158 -3.453 5.403 88 3HG2 THR 12 3HG2 THR 12 -0.882 -4.627 6.712 89 H THR 13 H THR 13 2.159 -5.638 3.224 90 HA THR 13 HA THR 13 5.177 -5.233 3.253 91 HB THR 13 HB THR 13 5.329 -7.576 2.352 92 HG1 THR 13 1HG THR 13 2.648 -7.811 3.180 93 1HG2 THR 13 1HG2 THR 13 5.678 -7.162 4.788 94 2HG2 THR 13 2HG2 THR 13 3.932 -7.345 5.090 95 3HG2 THR 13 3HG2 THR 13 4.889 -8.725 4.500 96 H ALA 14 H ALA 14 2.895 -6.362 0.689 97 HA ALA 14 HA ALA 14 4.716 -5.214 -1.425 98 1HB ALA 14 1HB ALA 14 3.191 -6.365 -3.023 99 2HB ALA 14 2HB ALA 14 3.710 -7.477 -1.744 100 3HB ALA 14 3HB ALA 14 2.068 -6.784 -1.707 101 HXT ALA 14 HC ALA 14 3.042 -2.464 -2.505
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