NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3480 | 1dsj | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 50A 1HA ACE 50A 5.888 4.611 6.051 2 2H ACE 50A 2HA ACE 50A 6.644 3.327 5.099 3 3H ACE 50A 3HA ACE 50A 5.683 2.923 6.521 4 H TYR 50 H TYR 50 5.110 5.095 3.780 5 HA TYR 50 HA TYR 50 2.334 4.244 3.558 6 1HB TYR 50 2HB TYR 50 3.223 6.611 2.937 7 2HB TYR 50 1HB TYR 50 3.937 5.874 1.510 8 HD1 TYR 50 HD1 TYR 50 0.702 6.423 3.277 9 HD2 TYR 50 HD2 TYR 50 2.561 5.337 -0.401 10 HE1 TYR 50 HE1 TYR 50 -1.461 6.551 2.139 11 HE2 TYR 50 HE2 TYR 50 0.389 5.473 -1.528 12 HH TYR 50 HH TYR 50 -2.021 6.999 -0.710 13 H GLY 51 H GLY 51 3.043 2.041 3.456 14 1HA GLY 51 2HA GLY 51 2.444 0.648 1.194 15 2HA GLY 51 1HA GLY 51 4.155 0.971 0.958 16 H ASP 52 H ASP 52 2.987 0.465 4.226 17 HA ASP 52 HA ASP 52 4.416 -2.157 4.233 18 1HB ASP 52 2HB ASP 52 5.419 -0.469 5.693 19 2HB ASP 52 1HB ASP 52 3.871 -0.175 6.472 20 H THR 53 H THR 53 1.267 -0.790 4.564 21 HA THR 53 HA THR 53 0.306 -2.817 6.349 22 HB THR 53 HB THR 53 -0.949 -0.566 6.111 23 HG1 THR 53 HG1 THR 53 -2.132 -3.065 5.717 24 1HG2 THR 53 1HG2 THR 53 -0.636 -0.345 3.562 25 2HG2 THR 53 3HG2 THR 53 -1.752 -1.689 3.367 26 3HG2 THR 53 2HG2 THR 53 -2.305 -0.191 4.083 27 H TRP 54 H TRP 54 1.282 -2.868 3.346 28 HA TRP 54 HA TRP 54 -0.598 -4.629 2.247 29 1HB TRP 54 2HB TRP 54 2.388 -4.215 1.610 30 2HB TRP 54 1HB TRP 54 1.375 -5.280 0.642 31 HD1 TRP 54 HD1 TRP 54 1.962 -1.587 1.331 32 HE1 TRP 54 HE1 TRP 54 0.546 -0.175 -0.212 33 HE3 TRP 54 HE3 TRP 54 -0.879 -5.262 -0.614 34 HZ2 TRP 54 HZ2 TRP 54 -1.482 -0.551 -1.985 35 HZ3 TRP 54 HZ3 TRP 54 -2.603 -4.679 -2.281 36 HH2 TRP 54 HH2 TRP 54 -2.907 -2.319 -2.971 37 H ALA 55 H ALA 55 1.748 -5.004 4.617 38 HA ALA 55 HA ALA 55 2.343 -7.802 4.338 39 1HB ALA 55 3HB ALA 55 2.064 -6.135 6.908 40 2HB ALA 55 2HB ALA 55 2.886 -7.683 6.801 41 3HB ALA 55 1HB ALA 55 3.540 -6.281 5.970 42 H GLY 56 H GLY 56 -0.426 -6.114 5.482 43 1HA GLY 56 2HA GLY 56 -1.707 -8.387 6.798 44 2HA GLY 56 1HA GLY 56 -2.518 -6.879 6.318 45 H VAL 57 H VAL 57 -2.062 -6.677 3.749 46 HA VAL 57 HA VAL 57 -3.946 -8.291 2.487 47 HB VAL 57 HB VAL 57 -1.505 -6.801 1.431 48 1HG1 VAL 57 2HG1 VAL 57 -4.009 -7.711 -0.072 49 2HG1 VAL 57 1HG1 VAL 57 -2.742 -6.708 -0.761 50 3HG1 VAL 57 3HG1 VAL 57 -2.392 -8.361 -0.303 51 1HG2 VAL 57 3HG2 VAL 57 -3.089 -5.351 2.689 52 2HG2 VAL 57 2HG2 VAL 57 -3.117 -4.948 0.986 53 3HG2 VAL 57 1HG2 VAL 57 -4.410 -5.908 1.682 54 H GLU 58 H GLU 58 -0.468 -8.621 2.555 55 HA GLU 58 HA GLU 58 -0.266 -10.951 0.935 56 1HB GLU 58 2HB GLU 58 1.385 -9.799 3.245 57 2HB GLU 58 1HB GLU 58 1.877 -11.295 2.510 58 1HG GLU 58 2HG GLU 58 1.402 -8.768 0.853 59 2HG GLU 58 1HG GLU 58 2.931 -9.035 1.665 60 H ALA 59 H ALA 59 -1.280 -10.641 4.194 61 HA ALA 59 HA ALA 59 -0.888 -13.487 4.767 62 1HB ALA 59 3HB ALA 59 -1.065 -11.742 6.590 63 2HB ALA 59 2HB ALA 59 -2.718 -11.414 6.113 64 3HB ALA 59 1HB ALA 59 -2.305 -12.976 6.800 65 H ILE 60 H ILE 60 -3.279 -11.553 3.325 66 HA ILE 60 HA ILE 60 -5.359 -13.627 3.364 67 HB ILE 60 HB ILE 60 -5.328 -11.205 1.493 68 1HG1 ILE 60 2HG1 ILE 60 -6.088 -11.075 4.466 69 2HG1 ILE 60 1HG1 ILE 60 -4.589 -10.457 3.844 70 1HG2 ILE 60 2HG2 ILE 60 -7.229 -12.828 1.391 71 2HG2 ILE 60 1HG2 ILE 60 -7.546 -12.578 3.099 72 3HG2 ILE 60 3HG2 ILE 60 -7.786 -11.269 1.956 73 1HD1 ILE 60 1HD1 ILE 60 -5.801 -8.945 2.340 74 2HD1 ILE 60 3HD1 ILE 60 -7.313 -9.478 3.051 75 3HD1 ILE 60 2HD1 ILE 60 -6.111 -8.673 4.049 76 H ILE 61 H ILE 61 -3.339 -12.130 0.859 77 HA ILE 61 HA ILE 61 -4.092 -13.863 -1.289 78 HB ILE 61 HB ILE 61 -2.153 -12.978 -2.394 79 1HG1 ILE 61 2HG1 ILE 61 -0.549 -11.583 -1.039 80 2HG1 ILE 61 1HG1 ILE 61 -1.061 -12.637 0.278 81 1HG2 ILE 61 3HG2 ILE 61 -3.941 -11.379 -2.081 82 2HG2 ILE 61 2HG2 ILE 61 -3.251 -10.850 -0.561 83 3HG2 ILE 61 1HG2 ILE 61 -2.381 -10.588 -2.056 84 1HD1 ILE 61 2HD1 ILE 61 -0.503 -14.643 -1.180 85 2HD1 ILE 61 1HD1 ILE 61 -0.033 -13.525 -2.430 86 3HD1 ILE 61 3HD1 ILE 61 0.864 -13.593 -0.910 87 H ARG 62 H ARG 62 -1.665 -14.175 1.286 88 HA ARG 62 HA ARG 62 -0.369 -16.473 0.429 89 1HB ARG 62 2HB ARG 62 -1.106 -15.414 3.162 90 2HB ARG 62 1HB ARG 62 -0.388 -17.001 3.080 91 1HG ARG 62 2HG ARG 62 1.015 -14.877 1.490 92 2HG ARG 62 1HG ARG 62 1.064 -14.682 3.231 93 1HD ARG 62 2HD ARG 62 3.008 -15.967 2.426 94 2HD ARG 62 1HD ARG 62 2.015 -16.937 3.502 95 HE ARG 62 HE ARG 62 1.161 -17.445 0.830 96 1HH1 ARG 62 2HH1 ARG 62 4.267 -17.174 1.028 97 2HH1 ARG 62 1HH1 ARG 62 4.728 -18.840 1.106 98 1HH2 ARG 62 1HH2 ARG 62 1.424 -19.866 1.770 99 2HH2 ARG 62 2HH2 ARG 62 3.038 -20.426 1.533 100 H ILE 63 H ILE 63 -3.655 -16.329 1.646 101 HA ILE 63 HA ILE 63 -3.852 -19.342 1.267 102 HB ILE 63 HB ILE 63 -3.804 -18.584 3.639 103 1HG1 ILE 63 2HG1 ILE 63 -6.665 -19.320 3.079 104 2HG1 ILE 63 1HG1 ILE 63 -5.389 -20.386 2.558 105 1HG2 ILE 63 2HG2 ILE 63 -6.303 -17.023 2.913 106 2HG2 ILE 63 1HG2 ILE 63 -5.682 -17.255 4.543 107 3HG2 ILE 63 3HG2 ILE 63 -4.754 -16.323 3.375 108 1HD1 ILE 63 3HD1 ILE 63 -5.729 -19.358 5.395 109 2HD1 ILE 63 2HD1 ILE 63 -6.151 -20.975 4.826 110 3HD1 ILE 63 1HD1 ILE 63 -4.469 -20.460 4.836 111 H LEU 64 H LEU 64 -4.492 -16.682 -0.241 112 HA LEU 64 HA LEU 64 -7.329 -17.016 -0.802 113 1HB LEU 64 2HB LEU 64 -6.092 -14.816 -0.884 114 2HB LEU 64 1HB LEU 64 -5.114 -15.420 -2.202 115 HG LEU 64 HG LEU 64 -7.235 -15.614 -3.569 116 1HD1 LEU 64 3HD1 LEU 64 -8.438 -14.052 -1.225 117 2HD1 LEU 64 2HD1 LEU 64 -9.252 -14.366 -2.746 118 3HD1 LEU 64 1HD1 LEU 64 -8.885 -15.693 -1.667 119 1HD2 LEU 64 2HD2 LEU 64 -6.583 -12.843 -2.530 120 2HD2 LEU 64 1HD2 LEU 64 -5.786 -13.660 -3.868 121 3HD2 LEU 64 3HD2 LEU 64 -7.460 -13.196 -4.005 122 H GLN 65 H GLN 65 -5.431 -16.716 -3.699 123 HA GLN 65 HA GLN 65 -6.705 -18.971 -4.766 124 1HB GLN 65 2HB GLN 65 -4.912 -18.843 -6.600 125 2HB GLN 65 1HB GLN 65 -5.840 -17.395 -6.361 126 1HG GLN 65 2HG GLN 65 -3.176 -17.721 -4.919 127 2HG GLN 65 1HG GLN 65 -3.212 -17.247 -6.610 128 1HE2 GLN 65 2HE2 GLN 65 -3.951 -14.444 -3.950 129 2HE2 GLN 65 1HE2 GLN 65 -3.204 -15.915 -3.540 130 H GLN 66 H GLN 66 -4.562 -19.341 -2.381 131 HA GLN 66 HA GLN 66 -2.971 -21.504 -3.571 132 1HB GLN 66 2HB GLN 66 -3.427 -20.474 -0.731 133 2HB GLN 66 1HB GLN 66 -2.849 -22.090 -0.880 134 1HG GLN 66 2HG GLN 66 -0.907 -20.668 -0.606 135 2HG GLN 66 1HG GLN 66 -0.873 -21.260 -2.253 136 1HE2 GLN 66 2HE2 GLN 66 -2.092 -17.384 -1.913 137 2HE2 GLN 66 1HE2 GLN 66 -2.802 -18.570 -0.932 138 H LEU 67 H LEU 67 -5.914 -21.100 -1.807 139 HA LEU 67 HA LEU 67 -6.490 -23.973 -1.614 140 1HB LEU 67 2HB LEU 67 -8.357 -21.596 -1.242 141 2HB LEU 67 1HB LEU 67 -8.631 -23.232 -0.695 142 HG LEU 67 HG LEU 67 -6.445 -21.349 0.283 143 1HD1 LEU 67 1HD1 LEU 67 -8.920 -22.518 1.671 144 2HD1 LEU 67 3HD1 LEU 67 -7.711 -21.506 2.438 145 3HD1 LEU 67 2HD1 LEU 67 -8.709 -20.848 1.165 146 1HD2 LEU 67 2HD2 LEU 67 -7.070 -24.222 1.163 147 2HD2 LEU 67 1HD2 LEU 67 -5.619 -23.726 0.309 148 3HD2 LEU 67 3HD2 LEU 67 -5.908 -23.162 1.936 149 H LEU 68 H LEU 68 -7.190 -21.395 -3.694 150 HA LEU 68 HA LEU 68 -9.180 -22.879 -5.220 151 1HB LEU 68 2HB LEU 68 -7.591 -20.329 -5.754 152 2HB LEU 68 1HB LEU 68 -8.930 -20.803 -6.759 153 HG LEU 68 HG LEU 68 -9.218 -20.216 -3.752 154 1HD1 LEU 68 2HD1 LEU 68 -9.945 -18.423 -6.131 155 2HD1 LEU 68 1HD1 LEU 68 -10.299 -18.089 -4.448 156 3HD1 LEU 68 3HD1 LEU 68 -8.641 -18.102 -5.001 157 1HD2 LEU 68 2HD2 LEU 68 -11.302 -20.547 -5.969 158 2HD2 LEU 68 1HD2 LEU 68 -10.967 -21.734 -4.724 159 3HD2 LEU 68 3HD2 LEU 68 -11.647 -20.182 -4.288 160 H PHE 69 H PHE 69 -5.796 -22.209 -5.551 161 HA PHE 69 HA PHE 69 -5.659 -23.380 -8.156 162 1HB PHE 69 2HB PHE 69 -3.663 -22.078 -7.538 163 2HB PHE 69 1HB PHE 69 -3.696 -22.681 -5.897 164 HD1 PHE 69 HD2 PHE 69 -3.178 -23.980 -9.372 165 HD2 PHE 69 HD1 PHE 69 -2.154 -24.265 -5.254 166 HE1 PHE 69 HE2 PHE 69 -1.476 -25.664 -9.909 167 HE2 PHE 69 HE1 PHE 69 -0.450 -25.952 -5.789 168 HZ PHE 69 HZ PHE 69 -0.105 -26.656 -8.119 169 H ILE 70 H ILE 70 -5.585 -24.593 -4.851 170 HA ILE 70 HA ILE 70 -4.938 -27.205 -5.981 171 HB ILE 70 HB ILE 70 -5.247 -28.040 -3.679 172 1HG1 ILE 70 2HG1 ILE 70 -5.264 -25.991 -1.978 173 2HG1 ILE 70 1HG1 ILE 70 -6.155 -25.255 -3.283 174 1HG2 ILE 70 3HG2 ILE 70 -3.041 -27.239 -4.457 175 2HG2 ILE 70 2HG2 ILE 70 -3.448 -25.604 -3.964 176 3HG2 ILE 70 1HG2 ILE 70 -3.251 -26.861 -2.757 177 1HD1 ILE 70 3HD1 ILE 70 -6.867 -27.877 -1.981 178 2HD1 ILE 70 2HD1 ILE 70 -7.666 -26.333 -1.681 179 3HD1 ILE 70 1HD1 ILE 70 -7.797 -27.099 -3.245 180 H HIS 71 H HIS 71 -7.768 -25.454 -5.144 181 HA HIS 71 HA HIS 71 -9.460 -27.802 -5.184 182 1HB HIS 71 2HB HIS 71 -10.088 -25.566 -4.118 183 2HB HIS 71 1HB HIS 71 -10.226 -24.890 -5.735 184 HD1 HIS 71 HD1 HIS 71 -12.197 -26.597 -3.256 185 HD2 HIS 71 HD2 HIS 71 -12.138 -26.361 -7.407 186 HE1 HIS 71 HE1 HIS 71 -14.395 -27.391 -4.152 187 H PHE 72 H PHE 72 -8.408 -25.476 -7.343 188 HA PHE 72 HA PHE 72 -9.921 -26.439 -9.690 189 1HB PHE 72 2HB PHE 72 -8.047 -24.157 -9.162 190 2HB PHE 72 1HB PHE 72 -8.038 -24.686 -10.782 191 HD1 PHE 72 HD1 PHE 72 -10.626 -24.206 -8.073 192 HD2 PHE 72 HD2 PHE 72 -9.581 -23.491 -12.139 193 HE1 PHE 72 HE1 PHE 72 -12.736 -23.001 -8.404 194 HE2 PHE 72 HE2 PHE 72 -11.692 -22.285 -12.462 195 HZ PHE 72 HZ PHE 72 -13.275 -22.036 -10.605 196 H ARG 73 H ARG 73 -6.525 -26.472 -8.816 197 HA ARG 73 HA ARG 73 -5.560 -27.771 -11.148 198 1HB ARG 73 2HB ARG 73 -4.128 -26.729 -9.344 199 2HB ARG 73 1HB ARG 73 -4.517 -28.072 -8.281 200 1HG ARG 73 2HG ARG 73 -2.346 -28.410 -9.258 201 2HG ARG 73 1HG ARG 73 -3.438 -29.592 -9.959 202 1HD ARG 73 2HD ARG 73 -3.634 -28.300 -12.026 203 2HD ARG 73 1HD ARG 73 -2.814 -26.913 -11.312 204 HE ARG 73 HE ARG 73 -0.973 -28.958 -11.078 205 1HH1 ARG 73 2HH1 ARG 73 -1.414 -30.467 -13.247 206 2HH1 ARG 73 1HH1 ARG 73 -0.886 -29.596 -14.643 207 1HH2 ARG 73 1HH2 ARG 73 -0.945 -26.516 -12.955 208 2HH2 ARG 73 2HH2 ARG 73 -0.618 -27.273 -14.476 209 H ILE 74 H ILE 74 -6.906 -29.042 -8.146 210 HA ILE 74 HA ILE 74 -6.689 -31.803 -9.132 211 HB ILE 74 HB ILE 74 -8.056 -30.675 -6.611 212 1HG1 ILE 74 2HG1 ILE 74 -5.194 -31.679 -7.057 213 2HG1 ILE 74 1HG1 ILE 74 -5.636 -30.030 -6.716 214 1HG2 ILE 74 1HG2 ILE 74 -8.708 -32.993 -7.274 215 2HG2 ILE 74 3HG2 ILE 74 -7.015 -33.462 -7.298 216 3HG2 ILE 74 2HG2 ILE 74 -7.788 -33.002 -5.786 217 1HD1 ILE 74 2HD1 ILE 74 -6.544 -30.659 -4.507 218 2HD1 ILE 74 1HD1 ILE 74 -6.061 -32.330 -4.771 219 3HD1 ILE 74 3HD1 ILE 74 -4.846 -31.074 -4.650 220 H GLY 75 H GLY 75 -9.329 -29.601 -8.105 221 1HA GLY 75 2HA GLY 75 -11.361 -31.196 -9.469 222 2HA GLY 75 1HA GLY 75 -11.603 -29.644 -8.656 223 1HN NH2 76 1HT GLY 75 -9.612 -30.690 -11.470 224 2HN NH2 76 2HT GLY 75 -10.178 -29.445 -12.489 No H/Q in entry = 224 Start of MODEL 2 1 1H ACE 50A 1HA ACE 50A 5.222 4.134 10.825 2 2H ACE 50A 2HA ACE 50A 5.407 5.130 9.376 3 3H ACE 50A 3HA ACE 50A 6.343 3.646 9.556 4 H TYR 50 H TYR 50 3.269 4.976 8.727 5 HA TYR 50 HA TYR 50 1.731 2.573 8.609 6 1HB TYR 50 2HB TYR 50 1.428 5.303 7.292 7 2HB TYR 50 1HB TYR 50 0.260 4.032 7.022 8 HD1 TYR 50 HD2 TYR 50 1.816 6.125 9.695 9 HD2 TYR 50 HD1 TYR 50 -1.341 3.441 8.696 10 HE1 TYR 50 HE2 TYR 50 0.697 6.641 11.807 11 HE2 TYR 50 HE1 TYR 50 -2.451 3.973 10.817 12 HH TYR 50 HH TYR 50 -2.097 6.433 12.499 13 H GLY 51 H GLY 51 4.309 2.274 7.124 14 1HA GLY 51 2HA GLY 51 3.280 1.677 4.367 15 2HA GLY 51 1HA GLY 51 4.981 1.846 4.801 16 H ASP 52 H ASP 52 2.960 0.179 6.960 17 HA ASP 52 HA ASP 52 4.041 -2.476 6.060 18 1HB ASP 52 2HB ASP 52 4.244 -3.106 8.413 19 2HB ASP 52 1HB ASP 52 5.060 -1.567 8.203 20 H THR 53 H THR 53 1.507 -1.418 5.179 21 HA THR 53 HA THR 53 -0.508 -2.875 6.717 22 HB THR 53 HB THR 53 -2.022 -1.593 4.977 23 HG1 THR 53 HG1 THR 53 -0.830 -0.954 3.322 24 1HG2 THR 53 3HG2 THR 53 -1.223 -0.350 7.154 25 2HG2 THR 53 2HG2 THR 53 0.163 0.207 6.235 26 3HG2 THR 53 1HG2 THR 53 -1.447 0.710 5.772 27 H TRP 54 H TRP 54 0.633 -2.701 3.716 28 HA TRP 54 HA TRP 54 -0.858 -4.685 2.516 29 1HB TRP 54 2HB TRP 54 2.047 -3.880 1.910 30 2HB TRP 54 1HB TRP 54 1.063 -4.833 0.799 31 HD1 TRP 54 HD1 TRP 54 1.507 -1.212 1.970 32 HE1 TRP 54 HE1 TRP 54 -0.133 0.276 0.796 33 HE3 TRP 54 HE3 TRP 54 -1.345 -4.804 -0.128 34 HZ2 TRP 54 HZ2 TRP 54 -2.363 -0.012 -0.807 35 HZ3 TRP 54 HZ3 TRP 54 -3.277 -4.144 -1.513 36 HH2 TRP 54 HH2 TRP 54 -3.788 -1.741 -1.851 37 H ALA 55 H ALA 55 1.446 -5.172 4.861 38 HA ALA 55 HA ALA 55 2.306 -7.851 4.128 39 1HB ALA 55 2HB ALA 55 3.544 -6.451 5.830 40 2HB ALA 55 1HB ALA 55 2.149 -6.537 6.899 41 3HB ALA 55 3HB ALA 55 3.053 -7.990 6.514 42 H GLY 56 H GLY 56 -0.355 -6.483 5.873 43 1HA GLY 56 2HA GLY 56 -1.421 -9.005 6.888 44 2HA GLY 56 1HA GLY 56 -2.312 -7.466 6.806 45 H VAL 57 H VAL 57 -2.034 -6.824 4.232 46 HA VAL 57 HA VAL 57 -4.098 -8.180 2.929 47 HB VAL 57 HB VAL 57 -1.723 -6.593 1.851 48 1HG1 VAL 57 3HG1 VAL 57 -4.419 -7.175 0.539 49 2HG1 VAL 57 2HG1 VAL 57 -3.181 -6.127 -0.132 50 3HG1 VAL 57 1HG1 VAL 57 -2.876 -7.848 0.030 51 1HG2 VAL 57 2HG2 VAL 57 -4.552 -5.667 2.571 52 2HG2 VAL 57 1HG2 VAL 57 -3.106 -5.295 3.489 53 3HG2 VAL 57 3HG2 VAL 57 -3.311 -4.637 1.881 54 H GLU 58 H GLU 58 -0.567 -8.633 2.455 55 HA GLU 58 HA GLU 58 -0.925 -10.729 0.569 56 1HB GLU 58 2HB GLU 58 1.302 -9.944 2.427 57 2HB GLU 58 1HB GLU 58 1.394 -11.517 1.679 58 1HG GLU 58 2HG GLU 58 0.783 -9.957 -0.528 59 2HG GLU 58 1HG GLU 58 1.603 -8.771 0.472 60 H ALA 59 H ALA 59 -1.367 -10.821 3.951 61 HA ALA 59 HA ALA 59 -0.888 -13.669 4.266 62 1HB ALA 59 2HB ALA 59 -1.133 -12.073 6.240 63 2HB ALA 59 1HB ALA 59 -2.827 -11.862 5.833 64 3HB ALA 59 3HB ALA 59 -2.249 -13.429 6.369 65 H ILE 60 H ILE 60 -3.372 -11.722 3.024 66 HA ILE 60 HA ILE 60 -5.397 -13.832 2.916 67 HB ILE 60 HB ILE 60 -5.421 -11.271 1.235 68 1HG1 ILE 60 2HG1 ILE 60 -6.231 -11.356 4.198 69 2HG1 ILE 60 1HG1 ILE 60 -4.704 -10.707 3.676 70 1HG2 ILE 60 2HG2 ILE 60 -7.301 -12.923 1.016 71 2HG2 ILE 60 1HG2 ILE 60 -7.606 -12.802 2.740 72 3HG2 ILE 60 3HG2 ILE 60 -7.873 -11.415 1.704 73 1HD1 ILE 60 2HD1 ILE 60 -5.830 -9.085 2.230 74 2HD1 ILE 60 1HD1 ILE 60 -7.388 -9.650 2.811 75 3HD1 ILE 60 3HD1 ILE 60 -6.250 -8.919 3.930 76 H ILE 61 H ILE 61 -3.436 -12.117 0.473 77 HA ILE 61 HA ILE 61 -4.172 -13.766 -1.755 78 HB ILE 61 HB ILE 61 -2.437 -12.688 -2.905 79 1HG1 ILE 61 2HG1 ILE 61 -0.766 -11.266 -1.492 80 2HG1 ILE 61 1HG1 ILE 61 -1.139 -12.482 -0.271 81 1HG2 ILE 61 1HG2 ILE 61 -4.247 -11.173 -2.271 82 2HG2 ILE 61 3HG2 ILE 61 -3.422 -10.738 -0.787 83 3HG2 ILE 61 2HG2 ILE 61 -2.723 -10.319 -2.335 84 1HD1 ILE 61 3HD1 ILE 61 -0.532 -14.283 -1.831 85 2HD1 ILE 61 2HD1 ILE 61 -0.223 -13.074 -3.056 86 3HD1 ILE 61 1HD1 ILE 61 0.770 -13.135 -1.592 87 H ARG 62 H ARG 62 -1.714 -14.146 0.766 88 HA ARG 62 HA ARG 62 -0.388 -16.349 -0.436 89 1HB ARG 62 2HB ARG 62 -0.627 -15.424 2.409 90 2HB ARG 62 1HB ARG 62 0.158 -16.950 2.046 91 1HG ARG 62 2HG ARG 62 1.470 -15.528 0.205 92 2HG ARG 62 1HG ARG 62 1.008 -14.157 1.180 93 1HD ARG 62 2HD ARG 62 2.576 -16.584 2.103 94 2HD ARG 62 1HD ARG 62 3.192 -14.944 1.896 95 HE ARG 62 HE ARG 62 1.152 -14.581 3.675 96 1HH1 ARG 62 1HH2 ARG 62 0.941 -16.790 5.137 97 2HH1 ARG 62 2HH2 ARG 62 2.358 -16.991 6.106 98 1HH2 ARG 62 2HH1 ARG 62 4.237 -14.775 4.153 99 2HH2 ARG 62 1HH1 ARG 62 4.287 -15.809 5.536 100 H ILE 63 H ILE 63 -3.536 -16.250 0.969 101 HA ILE 63 HA ILE 63 -3.568 -19.267 1.116 102 HB ILE 63 HB ILE 63 -3.947 -18.217 3.251 103 1HG1 ILE 63 2HG1 ILE 63 -6.703 -19.040 2.432 104 2HG1 ILE 63 1HG1 ILE 63 -5.407 -20.178 2.183 105 1HG2 ILE 63 3HG2 ILE 63 -6.290 -16.797 1.951 106 2HG2 ILE 63 2HG2 ILE 63 -5.947 -16.847 3.675 107 3HG2 ILE 63 1HG2 ILE 63 -4.825 -16.051 2.595 108 1HD1 ILE 63 2HD1 ILE 63 -6.068 -18.797 4.826 109 2HD1 ILE 63 1HD1 ILE 63 -6.442 -20.471 4.423 110 3HD1 ILE 63 3HD1 ILE 63 -4.770 -19.963 4.575 111 H LEU 64 H LEU 64 -4.848 -16.466 -0.265 112 HA LEU 64 HA LEU 64 -7.342 -17.081 -1.313 113 1HB LEU 64 2HB LEU 64 -6.166 -14.829 -1.255 114 2HB LEU 64 1HB LEU 64 -5.129 -15.380 -2.548 115 HG LEU 64 HG LEU 64 -7.219 -15.655 -3.979 116 1HD1 LEU 64 1HD1 LEU 64 -8.874 -15.704 -2.067 117 2HD1 LEU 64 3HD1 LEU 64 -8.459 -14.043 -1.681 118 3HD1 LEU 64 2HD1 LEU 64 -9.242 -14.429 -3.203 119 1HD2 LEU 64 3HD2 LEU 64 -6.579 -12.876 -2.903 120 2HD2 LEU 64 2HD2 LEU 64 -5.702 -13.700 -4.179 121 3HD2 LEU 64 1HD2 LEU 64 -7.370 -13.219 -4.433 122 H GLN 65 H GLN 65 -4.538 -16.879 -3.562 123 HA GLN 65 HA GLN 65 -5.919 -18.904 -5.112 124 1HB GLN 65 2HB GLN 65 -3.720 -18.840 -6.505 125 2HB GLN 65 1HB GLN 65 -4.596 -17.333 -6.450 126 1HG GLN 65 2HG GLN 65 -2.579 -17.699 -4.258 127 2HG GLN 65 1HG GLN 65 -1.895 -17.589 -5.865 128 1HE2 GLN 65 2HE2 GLN 65 -2.649 -14.152 -6.136 129 2HE2 GLN 65 1HE2 GLN 65 -1.988 -15.519 -6.909 130 H GLN 66 H GLN 66 -4.226 -19.188 -2.379 131 HA GLN 66 HA GLN 66 -2.769 -21.624 -3.220 132 1HB GLN 66 2HB GLN 66 -3.110 -20.117 -0.652 133 2HB GLN 66 1HB GLN 66 -2.789 -21.830 -0.484 134 1HG GLN 66 2HG GLN 66 -0.675 -20.536 -0.484 135 2HG GLN 66 1HG GLN 66 -0.732 -21.566 -1.897 136 1HE2 GLN 66 2HE2 GLN 66 -0.249 -17.662 -2.447 137 2HE2 GLN 66 1HE2 GLN 66 -0.110 -18.415 -0.920 138 H LEU 67 H LEU 67 -5.845 -20.796 -1.821 139 HA LEU 67 HA LEU 67 -6.466 -23.670 -1.390 140 1HB LEU 67 2HB LEU 67 -8.484 -22.820 -0.317 141 2HB LEU 67 1HB LEU 67 -7.143 -21.882 0.265 142 HG LEU 67 HG LEU 67 -7.835 -20.220 -1.669 143 1HD1 LEU 67 1HD1 LEU 67 -9.649 -21.672 -2.638 144 2HD1 LEU 67 3HD1 LEU 67 -10.468 -21.645 -1.095 145 3HD1 LEU 67 2HD1 LEU 67 -10.311 -20.175 -2.031 146 1HD2 LEU 67 1HD2 LEU 67 -9.390 -20.436 0.930 147 2HD2 LEU 67 3HD2 LEU 67 -7.857 -19.619 0.697 148 3HD2 LEU 67 2HD2 LEU 67 -9.300 -19.001 -0.075 149 H LEU 68 H LEU 68 -7.022 -21.093 -3.561 150 HA LEU 68 HA LEU 68 -9.014 -22.569 -5.096 151 1HB LEU 68 2HB LEU 68 -7.360 -20.053 -5.724 152 2HB LEU 68 1HB LEU 68 -8.630 -20.609 -6.764 153 HG LEU 68 HG LEU 68 -8.998 -19.660 -3.872 154 1HD1 LEU 68 1HD1 LEU 68 -9.704 -18.290 -6.511 155 2HD1 LEU 68 3HD1 LEU 68 -10.077 -17.672 -4.912 156 3HD1 LEU 68 2HD1 LEU 68 -8.409 -17.808 -5.425 157 1HD2 LEU 68 1HD2 LEU 68 -11.107 -20.342 -6.003 158 2HD2 LEU 68 3HD2 LEU 68 -10.755 -21.328 -4.594 159 3HD2 LEU 68 2HD2 LEU 68 -11.436 -19.730 -4.390 160 H PHE 69 H PHE 69 -5.570 -22.085 -5.273 161 HA PHE 69 HA PHE 69 -5.392 -23.280 -7.868 162 1HB PHE 69 2HB PHE 69 -3.357 -22.118 -7.066 163 2HB PHE 69 1HB PHE 69 -3.444 -22.933 -5.514 164 HD1 PHE 69 HD2 PHE 69 -2.963 -23.652 -9.118 165 HD2 PHE 69 HD1 PHE 69 -2.206 -24.877 -5.122 166 HE1 PHE 69 HE2 PHE 69 -1.446 -25.403 -9.958 167 HE2 PHE 69 HE1 PHE 69 -0.694 -26.637 -5.946 168 HZ PHE 69 HZ PHE 69 -0.312 -26.907 -8.359 169 H ILE 70 H ILE 70 -5.540 -24.499 -4.589 170 HA ILE 70 HA ILE 70 -5.013 -27.143 -5.683 171 HB ILE 70 HB ILE 70 -5.418 -27.940 -3.381 172 1HG1 ILE 70 2HG1 ILE 70 -5.439 -25.918 -1.678 173 2HG1 ILE 70 1HG1 ILE 70 -6.238 -25.123 -3.011 174 1HG2 ILE 70 1HG2 ILE 70 -3.151 -27.221 -4.047 175 2HG2 ILE 70 3HG2 ILE 70 -3.525 -25.571 -3.569 176 3HG2 ILE 70 2HG2 ILE 70 -3.435 -26.837 -2.361 177 1HD1 ILE 70 3HD1 ILE 70 -7.100 -27.739 -1.782 178 2HD1 ILE 70 2HD1 ILE 70 -7.854 -26.162 -1.507 179 3HD1 ILE 70 1HD1 ILE 70 -7.949 -26.922 -3.078 180 H HIS 71 H HIS 71 -7.733 -25.189 -4.919 181 HA HIS 71 HA HIS 71 -9.578 -27.429 -4.964 182 1HB HIS 71 2HB HIS 71 -10.066 -25.058 -4.042 183 2HB HIS 71 1HB HIS 71 -10.213 -24.518 -5.708 184 HD1 HIS 71 HD1 HIS 71 -12.621 -24.116 -4.147 185 HD2 HIS 71 HD2 HIS 71 -11.863 -27.778 -5.965 186 HE1 HIS 71 HE1 HIS 71 -14.770 -25.353 -4.431 187 H PHE 72 H PHE 72 -8.296 -25.234 -7.150 188 HA PHE 72 HA PHE 72 -9.728 -26.142 -9.529 189 1HB PHE 72 2HB PHE 72 -7.602 -24.103 -8.986 190 2HB PHE 72 1HB PHE 72 -7.500 -24.798 -10.559 191 HD1 PHE 72 HD2 PHE 72 -10.063 -23.406 -8.192 192 HD2 PHE 72 HD1 PHE 72 -8.880 -23.926 -12.249 193 HE1 PHE 72 HE2 PHE 72 -11.956 -22.007 -8.928 194 HE2 PHE 72 HE1 PHE 72 -10.754 -22.539 -12.979 195 HZ PHE 72 HZ PHE 72 -12.302 -21.573 -11.331 196 H ARG 73 H ARG 73 -6.409 -26.592 -8.451 197 HA ARG 73 HA ARG 73 -5.484 -28.129 -10.614 198 1HB ARG 73 2HB ARG 73 -4.027 -27.393 -8.720 199 2HB ARG 73 1HB ARG 73 -4.811 -28.547 -7.663 200 1HG ARG 73 2HG ARG 73 -2.646 -29.430 -8.463 201 2HG ARG 73 1HG ARG 73 -3.949 -30.426 -9.064 202 1HD ARG 73 2HD ARG 73 -2.282 -29.989 -10.858 203 2HD ARG 73 1HD ARG 73 -3.807 -29.234 -11.295 204 HE ARG 73 HE ARG 73 -2.327 -27.301 -9.881 205 1HH1 ARG 73 2HH1 ARG 73 -0.153 -28.770 -11.414 206 2HH1 ARG 73 1HH1 ARG 73 -0.026 -27.826 -12.855 207 1HH2 ARG 73 1HH2 ARG 73 -3.112 -26.242 -12.286 208 2HH2 ARG 73 2HH2 ARG 73 -1.768 -26.336 -13.368 209 H ILE 74 H ILE 74 -7.479 -29.226 -7.903 210 HA ILE 74 HA ILE 74 -7.317 -32.023 -8.735 211 HB ILE 74 HB ILE 74 -9.227 -30.550 -6.836 212 1HG1 ILE 74 2HG1 ILE 74 -6.614 -32.080 -6.456 213 2HG1 ILE 74 1HG1 ILE 74 -6.862 -30.384 -6.173 214 1HG2 ILE 74 2HG2 ILE 74 -10.146 -32.754 -7.610 215 2HG2 ILE 74 1HG2 ILE 74 -8.662 -33.543 -7.108 216 3HG2 ILE 74 3HG2 ILE 74 -9.726 -32.807 -5.915 217 1HD1 ILE 74 2HD1 ILE 74 -8.422 -30.858 -4.312 218 2HD1 ILE 74 1HD1 ILE 74 -8.171 -32.588 -4.524 219 3HD1 ILE 74 3HD1 ILE 74 -6.842 -31.565 -4.028 220 H GLY 75 H GLY 75 -9.133 -29.342 -9.669 221 1HA GLY 75 2HA GLY 75 -10.202 -30.039 -12.016 222 2HA GLY 75 1HA GLY 75 -11.334 -30.859 -10.937 223 1HN NH2 76 1HT GLY 75 -10.973 -28.554 -8.889 224 2HN NH2 76 2HT GLY 75 -11.918 -27.318 -9.559 No H/Q in entry = 224 Start of MODEL 3 1 1H ACE 50A 1HA ACE 50A 4.270 6.250 7.344 2 2H ACE 50A 2HA ACE 50A 5.247 5.002 6.555 3 3H ACE 50A 3HA ACE 50A 4.896 4.892 8.280 4 H TYR 50 H TYR 50 2.795 5.590 5.509 5 HA TYR 50 HA TYR 50 0.871 3.581 6.512 6 1HB TYR 50 2HB TYR 50 -0.571 4.624 4.634 7 2HB TYR 50 1HB TYR 50 -0.164 5.696 5.957 8 HD1 TYR 50 HD1 TYR 50 0.635 4.807 2.442 9 HD2 TYR 50 HD2 TYR 50 1.314 7.618 5.575 10 HE1 TYR 50 HE1 TYR 50 1.683 6.351 0.847 11 HE2 TYR 50 HE2 TYR 50 2.361 9.142 3.975 12 HH TYR 50 HH TYR 50 2.343 9.586 1.535 13 H GLY 51 H GLY 51 3.368 2.785 5.340 14 1HA GLY 51 2HA GLY 51 2.434 1.305 2.885 15 2HA GLY 51 1HA GLY 51 4.116 1.747 3.180 16 H ASP 52 H ASP 52 1.660 0.361 5.251 17 HA ASP 52 HA ASP 52 3.322 -2.124 5.541 18 1HB ASP 52 2HB ASP 52 2.149 -0.515 7.852 19 2HB ASP 52 1HB ASP 52 3.011 -2.042 8.008 20 H THR 53 H THR 53 0.221 -0.857 5.063 21 HA THR 53 HA THR 53 -1.399 -2.741 6.341 22 HB THR 53 HB THR 53 -3.014 -1.887 4.365 23 HG1 THR 53 HG1 THR 53 -1.754 -1.145 2.807 24 1HG2 THR 53 3HG2 THR 53 -1.379 0.335 5.763 25 2HG2 THR 53 2HG2 THR 53 -2.993 0.491 5.100 26 3HG2 THR 53 1HG2 THR 53 -2.730 -0.466 6.547 27 H TRP 54 H TRP 54 0.312 -2.663 3.655 28 HA TRP 54 HA TRP 54 -0.769 -4.759 2.280 29 1HB TRP 54 2HB TRP 54 2.162 -3.850 2.367 30 2HB TRP 54 1HB TRP 54 1.537 -4.953 1.138 31 HD1 TRP 54 HD1 TRP 54 1.555 -1.248 2.038 32 HE1 TRP 54 HE1 TRP 54 0.247 0.062 0.349 33 HE3 TRP 54 HE3 TRP 54 -0.559 -5.123 -0.373 34 HZ2 TRP 54 HZ2 TRP 54 -1.482 -0.463 -1.743 35 HZ3 TRP 54 HZ3 TRP 54 -2.082 -4.681 -2.262 36 HH2 TRP 54 HH2 TRP 54 -2.548 -2.343 -2.954 37 H ALA 55 H ALA 55 1.099 -4.891 5.114 38 HA ALA 55 HA ALA 55 2.098 -7.596 4.883 39 1HB ALA 55 3HB ALA 55 1.343 -5.999 7.400 40 2HB ALA 55 2HB ALA 55 2.337 -7.445 7.379 41 3HB ALA 55 1HB ALA 55 2.925 -5.960 6.639 42 H GLY 56 H GLY 56 -0.882 -6.130 5.798 43 1HA GLY 56 2HA GLY 56 -2.134 -8.540 6.873 44 2HA GLY 56 1HA GLY 56 -2.987 -7.045 6.403 45 H VAL 57 H VAL 57 -2.228 -6.675 3.900 46 HA VAL 57 HA VAL 57 -3.894 -8.267 2.344 47 HB VAL 57 HB VAL 57 -1.418 -6.663 1.624 48 1HG1 VAL 57 3HG1 VAL 57 -3.714 -7.604 -0.145 49 2HG1 VAL 57 2HG1 VAL 57 -2.448 -6.501 -0.667 50 3HG1 VAL 57 1HG1 VAL 57 -2.050 -8.154 -0.249 51 1HG2 VAL 57 2HG2 VAL 57 -4.383 -5.899 1.607 52 2HG2 VAL 57 1HG2 VAL 57 -3.207 -5.333 2.776 53 3HG2 VAL 57 3HG2 VAL 57 -3.073 -4.848 1.096 54 H GLU 58 H GLU 58 -0.335 -8.632 2.709 55 HA GLU 58 HA GLU 58 -0.286 -10.907 0.976 56 1HB GLU 58 2HB GLU 58 1.614 -9.745 2.978 57 2HB GLU 58 1HB GLU 58 1.776 -11.480 2.807 58 1HG GLU 58 2HG GLU 58 1.770 -10.934 0.210 59 2HG GLU 58 1HG GLU 58 2.229 -9.326 0.743 60 H ALA 59 H ALA 59 -1.371 -10.681 4.222 61 HA ALA 59 HA ALA 59 -1.014 -13.518 4.838 62 1HB ALA 59 3HB ALA 59 -1.477 -11.785 6.619 63 2HB ALA 59 2HB ALA 59 -3.075 -11.525 5.952 64 3HB ALA 59 1HB ALA 59 -2.672 -13.072 6.664 65 H ILE 60 H ILE 60 -3.121 -11.738 2.932 66 HA ILE 60 HA ILE 60 -5.193 -13.832 2.778 67 HB ILE 60 HB ILE 60 -4.960 -11.358 0.969 68 1HG1 ILE 60 2HG1 ILE 60 -6.118 -11.282 3.809 69 2HG1 ILE 60 1HG1 ILE 60 -4.552 -10.644 3.416 70 1HG2 ILE 60 2HG2 ILE 60 -6.806 -12.998 0.579 71 2HG2 ILE 60 1HG2 ILE 60 -7.362 -12.765 2.228 72 3HG2 ILE 60 3HG2 ILE 60 -7.441 -11.442 1.080 73 1HD1 ILE 60 1HD1 ILE 60 -5.621 -9.109 1.747 74 2HD1 ILE 60 3HD1 ILE 60 -7.190 -9.659 2.299 75 3HD1 ILE 60 2HD1 ILE 60 -6.109 -8.833 3.409 76 H ILE 61 H ILE 61 -2.898 -12.245 0.576 77 HA ILE 61 HA ILE 61 -3.276 -14.065 -1.601 78 HB ILE 61 HB ILE 61 -1.419 -13.027 -2.569 79 1HG1 ILE 61 2HG1 ILE 61 0.021 -11.466 -1.059 80 2HG1 ILE 61 1HG1 ILE 61 -0.493 -12.628 0.177 81 1HG2 ILE 61 3HG2 ILE 61 -3.326 -11.534 -2.344 82 2HG2 ILE 61 2HG2 ILE 61 -2.748 -10.948 -0.799 83 3HG2 ILE 61 1HG2 ILE 61 -1.831 -10.639 -2.254 84 1HD1 ILE 61 1HD1 ILE 61 0.774 -13.379 -2.422 85 2HD1 ILE 61 3HD1 ILE 61 1.587 -13.297 -0.852 86 3HD1 ILE 61 2HD1 ILE 61 0.346 -14.492 -1.143 87 H ARG 62 H ARG 62 -1.515 -14.207 1.370 88 HA ARG 62 HA ARG 62 0.344 -16.253 0.876 89 1HB ARG 62 2HB ARG 62 -0.346 -14.940 3.191 90 2HB ARG 62 1HB ARG 62 -1.253 -16.389 3.445 91 1HG ARG 62 2HG ARG 62 1.694 -16.512 2.724 92 2HG ARG 62 1HG ARG 62 1.188 -16.190 4.367 93 1HD ARG 62 2HD ARG 62 0.003 -18.299 4.494 94 2HD ARG 62 1HD ARG 62 0.342 -18.656 2.805 95 HE ARG 62 HE ARG 62 2.755 -18.754 3.376 96 1HH1 ARG 62 2HH1 ARG 62 2.076 -17.429 6.080 97 2HH1 ARG 62 1HH1 ARG 62 2.401 -18.730 7.176 98 1HH2 ARG 62 1HH2 ARG 62 2.444 -21.101 4.557 99 2HH2 ARG 62 2HH2 ARG 62 2.623 -20.913 6.265 100 H ILE 63 H ILE 63 -3.173 -16.508 1.356 101 HA ILE 63 HA ILE 63 -2.924 -19.443 0.702 102 HB ILE 63 HB ILE 63 -3.365 -19.092 3.009 103 1HG1 ILE 63 2HG1 ILE 63 -5.991 -19.956 1.805 104 2HG1 ILE 63 1HG1 ILE 63 -4.530 -20.836 1.462 105 1HG2 ILE 63 3HG2 ILE 63 -5.879 -17.642 2.111 106 2HG2 ILE 63 2HG2 ILE 63 -5.491 -18.104 3.758 107 3HG2 ILE 63 1HG2 ILE 63 -4.507 -16.905 2.932 108 1HD1 ILE 63 2HD1 ILE 63 -4.130 -21.155 3.875 109 2HD1 ILE 63 1HD1 ILE 63 -5.588 -20.238 4.241 110 3HD1 ILE 63 3HD1 ILE 63 -5.706 -21.788 3.411 111 H LEU 64 H LEU 64 -4.044 -16.625 -0.385 112 HA LEU 64 HA LEU 64 -6.625 -16.824 -1.372 113 1HB LEU 64 2HB LEU 64 -5.247 -14.790 -1.449 114 2HB LEU 64 1HB LEU 64 -4.185 -15.525 -2.634 115 HG LEU 64 HG LEU 64 -6.195 -15.632 -4.209 116 1HD1 LEU 64 1HD1 LEU 64 -7.453 -13.834 -2.081 117 2HD1 LEU 64 3HD1 LEU 64 -8.128 -14.190 -3.663 118 3HD1 LEU 64 2HD1 LEU 64 -7.993 -15.459 -2.472 119 1HD2 LEU 64 3HD2 LEU 64 -5.347 -12.874 -3.224 120 2HD2 LEU 64 2HD2 LEU 64 -4.495 -13.857 -4.406 121 3HD2 LEU 64 1HD2 LEU 64 -6.086 -13.227 -4.773 122 H GLN 65 H GLN 65 -4.000 -17.108 -3.709 123 HA GLN 65 HA GLN 65 -5.759 -18.882 -5.199 124 1HB GLN 65 2HB GLN 65 -3.876 -18.849 -6.898 125 2HB GLN 65 1HB GLN 65 -4.424 -17.239 -6.491 126 1HG GLN 65 2HG GLN 65 -1.968 -18.516 -5.186 127 2HG GLN 65 1HG GLN 65 -1.873 -17.583 -6.666 128 1HE2 GLN 65 2HE2 GLN 65 -1.952 -15.649 -3.179 129 2HE2 GLN 65 1HE2 GLN 65 -1.795 -17.329 -3.300 130 H GLN 66 H GLN 66 -3.943 -19.373 -2.624 131 HA GLN 66 HA GLN 66 -2.640 -21.849 -3.532 132 1HB GLN 66 2HB GLN 66 -3.244 -20.764 -0.757 133 2HB GLN 66 1HB GLN 66 -2.371 -22.237 -1.032 134 1HG GLN 66 2HG GLN 66 -0.682 -20.588 -0.601 135 2HG GLN 66 1HG GLN 66 -0.613 -20.867 -2.325 136 1HE2 GLN 66 2HE2 GLN 66 -0.477 -17.215 -1.838 137 2HE2 GLN 66 1HE2 GLN 66 0.528 -18.535 -1.478 138 H LEU 67 H LEU 67 -5.597 -20.845 -1.964 139 HA LEU 67 HA LEU 67 -6.418 -23.663 -1.595 140 1HB LEU 67 2HB LEU 67 -8.340 -22.709 -0.454 141 2HB LEU 67 1HB LEU 67 -6.944 -21.819 0.073 142 HG LEU 67 HG LEU 67 -7.609 -20.122 -1.824 143 1HD1 LEU 67 3HD1 LEU 67 -9.500 -21.509 -2.814 144 2HD1 LEU 67 2HD1 LEU 67 -10.317 -21.466 -1.270 145 3HD1 LEU 67 1HD1 LEU 67 -10.085 -19.994 -2.189 146 1HD2 LEU 67 1HD2 LEU 67 -9.199 -20.345 0.765 147 2HD2 LEU 67 3HD2 LEU 67 -7.637 -19.571 0.564 148 3HD2 LEU 67 2HD2 LEU 67 -9.048 -18.892 -0.206 149 H LEU 68 H LEU 68 -6.766 -21.095 -3.796 150 HA LEU 68 HA LEU 68 -8.949 -22.404 -5.233 151 1HB LEU 68 2HB LEU 68 -7.088 -20.087 -5.974 152 2HB LEU 68 1HB LEU 68 -8.487 -20.497 -6.918 153 HG LEU 68 HG LEU 68 -8.572 -19.520 -4.007 154 1HD1 LEU 68 3HD1 LEU 68 -9.256 -18.050 -6.597 155 2HD1 LEU 68 2HD1 LEU 68 -9.457 -17.416 -4.974 156 3HD1 LEU 68 1HD1 LEU 68 -7.853 -17.737 -5.588 157 1HD2 LEU 68 2HD2 LEU 68 -10.839 -19.931 -6.045 158 2HD2 LEU 68 1HD2 LEU 68 -10.557 -20.966 -4.662 159 3HD2 LEU 68 3HD2 LEU 68 -11.021 -19.299 -4.419 160 H PHE 69 H PHE 69 -5.483 -22.209 -5.572 161 HA PHE 69 HA PHE 69 -5.543 -23.480 -8.142 162 1HB PHE 69 2HB PHE 69 -3.405 -22.429 -7.599 163 2HB PHE 69 1HB PHE 69 -3.491 -22.968 -5.939 164 HD1 PHE 69 HD2 PHE 69 -3.110 -24.428 -9.363 165 HD2 PHE 69 HD1 PHE 69 -2.219 -24.706 -5.211 166 HE1 PHE 69 HE2 PHE 69 -1.615 -26.320 -9.808 167 HE2 PHE 69 HE1 PHE 69 -0.725 -26.598 -5.647 168 HZ PHE 69 HZ PHE 69 -0.417 -27.412 -7.950 169 H ILE 70 H ILE 70 -5.619 -24.575 -4.817 170 HA ILE 70 HA ILE 70 -5.297 -27.289 -5.831 171 HB ILE 70 HB ILE 70 -5.623 -27.958 -3.481 172 1HG1 ILE 70 2HG1 ILE 70 -5.455 -25.854 -1.874 173 2HG1 ILE 70 1HG1 ILE 70 -6.290 -25.084 -3.197 174 1HG2 ILE 70 3HG2 ILE 70 -3.371 -27.393 -4.313 175 2HG2 ILE 70 2HG2 ILE 70 -3.632 -25.705 -3.904 176 3HG2 ILE 70 1HG2 ILE 70 -3.526 -26.908 -2.636 177 1HD1 ILE 70 2HD1 ILE 70 -7.213 -27.622 -1.825 178 2HD1 ILE 70 1HD1 ILE 70 -7.890 -26.014 -1.553 179 3HD1 ILE 70 3HD1 ILE 70 -8.090 -26.806 -3.093 180 H HIS 71 H HIS 71 -7.863 -25.136 -5.000 181 HA HIS 71 HA HIS 71 -9.835 -27.265 -4.920 182 1HB HIS 71 2HB HIS 71 -10.175 -24.841 -4.060 183 2HB HIS 71 1HB HIS 71 -10.343 -24.363 -5.746 184 HD1 HIS 71 HD1 HIS 71 -12.707 -23.786 -4.184 185 HD2 HIS 71 HD2 HIS 71 -12.132 -27.572 -5.796 186 HE1 HIS 71 HE1 HIS 71 -14.907 -24.941 -4.362 187 H PHE 72 H PHE 72 -8.545 -25.195 -7.222 188 HA PHE 72 HA PHE 72 -10.128 -26.128 -9.497 189 1HB PHE 72 2HB PHE 72 -7.901 -24.146 -9.121 190 2HB PHE 72 1HB PHE 72 -7.948 -24.831 -10.697 191 HD1 PHE 72 HD2 PHE 72 -10.108 -23.261 -8.087 192 HD2 PHE 72 HD1 PHE 72 -9.652 -24.068 -12.251 193 HE1 PHE 72 HE2 PHE 72 -12.059 -21.844 -8.583 194 HE2 PHE 72 HE1 PHE 72 -11.593 -22.655 -12.735 195 HZ PHE 72 HZ PHE 72 -12.803 -21.541 -10.909 196 H ARG 73 H ARG 73 -6.795 -26.699 -8.530 197 HA ARG 73 HA ARG 73 -6.014 -28.307 -10.706 198 1HB ARG 73 2HB ARG 73 -4.423 -27.537 -9.021 199 2HB ARG 73 1HB ARG 73 -5.196 -28.509 -7.780 200 1HG ARG 73 2HG ARG 73 -4.449 -30.562 -8.785 201 2HG ARG 73 1HG ARG 73 -4.050 -29.765 -10.299 202 1HD ARG 73 2HD ARG 73 -2.028 -30.329 -8.905 203 2HD ARG 73 1HD ARG 73 -2.159 -28.618 -9.267 204 HE ARG 73 HE ARG 73 -2.730 -28.189 -6.983 205 1HH1 ARG 73 1HH2 ARG 73 -4.474 -30.377 -6.305 206 2HH1 ARG 73 2HH2 ARG 73 -3.521 -31.422 -5.305 207 1HH2 ARG 73 2HH1 ARG 73 -0.518 -29.910 -6.393 208 2HH2 ARG 73 1HH1 ARG 73 -1.142 -31.123 -5.335 209 H ILE 74 H ILE 74 -7.978 -29.239 -7.927 210 HA ILE 74 HA ILE 74 -7.873 -32.084 -8.635 211 HB ILE 74 HB ILE 74 -9.660 -30.518 -6.699 212 1HG1 ILE 74 2HG1 ILE 74 -7.019 -32.019 -6.404 213 2HG1 ILE 74 1HG1 ILE 74 -7.248 -30.309 -6.217 214 1HG2 ILE 74 2HG2 ILE 74 -10.591 -32.778 -7.291 215 2HG2 ILE 74 1HG2 ILE 74 -9.062 -33.516 -6.853 216 3HG2 ILE 74 3HG2 ILE 74 -10.059 -32.735 -5.630 217 1HD1 ILE 74 3HD1 ILE 74 -8.687 -30.670 -4.224 218 2HD1 ILE 74 2HD1 ILE 74 -8.450 -32.408 -4.356 219 3HD1 ILE 74 1HD1 ILE 74 -7.092 -31.368 -3.995 220 H GLY 75 H GLY 75 -9.508 -29.448 -9.779 221 1HA GLY 75 2HA GLY 75 -11.093 -29.231 -11.506 222 2HA GLY 75 1HA GLY 75 -11.100 -30.993 -11.645 223 1HN NH2 76 1HT GLY 75 -12.199 -32.098 -9.705 224 2HN NH2 76 2HT GLY 75 -13.666 -31.409 -9.159 No H/Q in entry = 224 Start of MODEL 4 1 1H ACE 50A 1HA ACE 50A 4.121 -4.011 -2.967 2 2H ACE 50A 2HA ACE 50A 3.881 -2.270 -2.776 3 3H ACE 50A 3HA ACE 50A 2.641 -3.399 -2.227 4 H TYR 50 H TYR 50 6.172 -3.158 -1.754 5 HA TYR 50 HA TYR 50 5.903 -4.023 1.031 6 1HB TYR 50 2HB TYR 50 8.387 -2.880 -0.358 7 2HB TYR 50 1HB TYR 50 8.364 -3.913 1.055 8 HD1 TYR 50 HD2 TYR 50 6.913 -6.214 0.631 9 HD2 TYR 50 HD1 TYR 50 8.908 -3.958 -2.389 10 HE1 TYR 50 HE2 TYR 50 6.960 -8.186 -0.824 11 HE2 TYR 50 HE1 TYR 50 8.947 -5.928 -3.827 12 HH TYR 50 HH TYR 50 8.093 -8.051 -4.121 13 H GLY 51 H GLY 51 4.327 -1.933 0.852 14 1HA GLY 51 2HA GLY 51 5.701 0.569 1.586 15 2HA GLY 51 1HA GLY 51 3.954 0.359 1.457 16 H ASP 52 H ASP 52 3.803 -1.925 3.071 17 HA ASP 52 HA ASP 52 4.766 -2.365 5.478 18 1HB ASP 52 2HB ASP 52 3.759 -0.776 7.168 19 2HB ASP 52 1HB ASP 52 5.028 -0.055 6.233 20 H THR 53 H THR 53 1.636 -1.238 4.179 21 HA THR 53 HA THR 53 0.284 -3.035 6.038 22 HB THR 53 HB THR 53 -0.636 -0.691 5.707 23 HG1 THR 53 HG1 THR 53 -2.051 -2.997 5.247 24 1HG2 THR 53 1HG2 THR 53 -1.207 -1.654 2.840 25 2HG2 THR 53 3HG2 THR 53 -1.690 -0.124 3.539 26 3HG2 THR 53 2HG2 THR 53 0.003 -0.443 3.244 27 H TRP 54 H TRP 54 1.325 -3.163 3.032 28 HA TRP 54 HA TRP 54 -0.653 -4.904 1.970 29 1HB TRP 54 2HB TRP 54 2.300 -4.572 1.284 30 2HB TRP 54 1HB TRP 54 1.236 -5.581 0.318 31 HD1 TRP 54 HD1 TRP 54 1.906 -1.829 1.007 32 HE1 TRP 54 HE1 TRP 54 0.512 -0.444 -0.564 33 HE3 TRP 54 HE3 TRP 54 -0.911 -5.538 -0.887 34 HZ2 TRP 54 HZ2 TRP 54 -1.525 -0.860 -2.373 35 HZ3 TRP 54 HZ3 TRP 54 -2.619 -5.003 -2.583 36 HH2 TRP 54 HH2 TRP 54 -2.928 -2.657 -3.327 37 H ALA 55 H ALA 55 1.848 -5.449 4.157 38 HA ALA 55 HA ALA 55 2.261 -8.249 3.812 39 1HB ALA 55 2HB ALA 55 3.584 -6.819 5.418 40 2HB ALA 55 1HB ALA 55 2.158 -6.661 6.435 41 3HB ALA 55 3HB ALA 55 2.918 -8.227 6.223 42 H GLY 56 H GLY 56 -0.393 -6.426 5.010 43 1HA GLY 56 2HA GLY 56 -1.779 -8.587 6.388 44 2HA GLY 56 1HA GLY 56 -2.509 -7.050 5.875 45 H VAL 57 H VAL 57 -2.129 -6.952 3.278 46 HA VAL 57 HA VAL 57 -4.106 -8.538 2.122 47 HB VAL 57 HB VAL 57 -1.670 -7.090 1.003 48 1HG1 VAL 57 3HG1 VAL 57 -4.121 -8.114 -0.521 49 2HG1 VAL 57 2HG1 VAL 57 -2.848 -7.123 -1.217 50 3HG1 VAL 57 1HG1 VAL 57 -2.497 -8.757 -0.692 51 1HG2 VAL 57 3HG2 VAL 57 -3.333 -5.656 2.171 52 2HG2 VAL 57 2HG2 VAL 57 -3.309 -5.297 0.459 53 3HG2 VAL 57 1HG2 VAL 57 -4.609 -6.265 1.138 54 H GLU 58 H GLU 58 -0.641 -8.950 2.165 55 HA GLU 58 HA GLU 58 -0.577 -11.365 0.637 56 1HB GLU 58 2HB GLU 58 1.252 -10.086 2.683 57 2HB GLU 58 1HB GLU 58 1.586 -11.746 2.270 58 1HG GLU 58 2HG GLU 58 1.151 -10.204 -0.185 59 2HG GLU 58 1HG GLU 58 2.322 -9.383 0.831 60 H ALA 59 H ALA 59 -1.458 -10.884 3.938 61 HA ALA 59 HA ALA 59 -1.118 -13.704 4.639 62 1HB ALA 59 1HB ALA 59 -1.277 -11.900 6.414 63 2HB ALA 59 3HB ALA 59 -2.931 -11.574 5.926 64 3HB ALA 59 2HB ALA 59 -2.520 -13.119 6.651 65 H ILE 60 H ILE 60 -3.279 -11.976 2.818 66 HA ILE 60 HA ILE 60 -5.479 -13.931 3.056 67 HB ILE 60 HB ILE 60 -5.289 -11.565 1.097 68 1HG1 ILE 60 2HG1 ILE 60 -6.194 -11.416 4.020 69 2HG1 ILE 60 1HG1 ILE 60 -4.697 -10.757 3.428 70 1HG2 ILE 60 3HG2 ILE 60 -7.195 -13.164 0.861 71 2HG2 ILE 60 2HG2 ILE 60 -7.657 -12.878 2.530 72 3HG2 ILE 60 1HG2 ILE 60 -7.770 -11.589 1.348 73 1HD1 ILE 60 2HD1 ILE 60 -5.934 -9.292 1.877 74 2HD1 ILE 60 1HD1 ILE 60 -7.444 -9.865 2.560 75 3HD1 ILE 60 3HD1 ILE 60 -6.291 -9.010 3.573 76 H ILE 61 H ILE 61 -3.408 -12.568 0.478 77 HA ILE 61 HA ILE 61 -4.077 -14.540 -1.470 78 HB ILE 61 HB ILE 61 -2.154 -13.655 -2.661 79 1HG1 ILE 61 2HG1 ILE 61 -0.579 -12.111 -1.317 80 2HG1 ILE 61 1HG1 ILE 61 -1.109 -13.148 0.011 81 1HG2 ILE 61 3HG2 ILE 61 -3.968 -12.016 -2.414 82 2HG2 ILE 61 2HG2 ILE 61 -3.236 -11.389 -0.952 83 3HG2 ILE 61 1HG2 ILE 61 -2.402 -11.249 -2.482 84 1HD1 ILE 61 2HD1 ILE 61 -0.458 -15.155 -1.271 85 2HD1 ILE 61 1HD1 ILE 61 -0.002 -14.116 -2.606 86 3HD1 ILE 61 3HD1 ILE 61 0.878 -14.042 -1.073 87 H ARG 62 H ARG 62 -1.863 -14.589 1.196 88 HA ARG 62 HA ARG 62 -0.379 -16.879 0.628 89 1HB ARG 62 2HB ARG 62 -1.342 -15.486 3.097 90 2HB ARG 62 1HB ARG 62 -0.682 -17.077 3.321 91 1HG ARG 62 2HG ARG 62 0.872 -15.101 1.610 92 2HG ARG 62 1HG ARG 62 0.913 -14.917 3.356 93 1HD ARG 62 2HD ARG 62 1.582 -17.503 1.884 94 2HD ARG 62 1HD ARG 62 2.764 -16.381 2.572 95 HE ARG 62 HE ARG 62 1.368 -16.759 4.757 96 1HH1 ARG 62 1HH2 ARG 62 0.043 -19.043 2.988 97 2HH1 ARG 62 2HH2 ARG 62 0.799 -20.414 3.737 98 1HH2 ARG 62 2HH1 ARG 62 3.186 -18.453 5.383 99 2HH2 ARG 62 1HH1 ARG 62 2.643 -20.073 5.134 100 H ILE 63 H ILE 63 -3.707 -16.690 1.490 101 HA ILE 63 HA ILE 63 -3.866 -19.689 1.582 102 HB ILE 63 HB ILE 63 -4.055 -18.803 3.749 103 1HG1 ILE 63 2HG1 ILE 63 -6.913 -19.381 2.996 104 2HG1 ILE 63 1HG1 ILE 63 -5.685 -20.582 2.705 105 1HG2 ILE 63 3HG2 ILE 63 -6.360 -17.127 2.699 106 2HG2 ILE 63 2HG2 ILE 63 -5.892 -17.297 4.381 107 3HG2 ILE 63 1HG2 ILE 63 -4.801 -16.511 3.256 108 1HD1 ILE 63 2HD1 ILE 63 -6.210 -19.256 5.397 109 2HD1 ILE 63 1HD1 ILE 63 -6.704 -20.884 4.934 110 3HD1 ILE 63 3HD1 ILE 63 -4.996 -20.492 5.069 111 H LEU 64 H LEU 64 -5.440 -16.773 0.654 112 HA LEU 64 HA LEU 64 -7.951 -17.465 -0.290 113 1HB LEU 64 2HB LEU 64 -7.127 -15.172 -0.005 114 2HB LEU 64 1HB LEU 64 -5.929 -15.389 -1.247 115 HG LEU 64 HG LEU 64 -7.872 -15.746 -2.888 116 1HD1 LEU 64 1HD1 LEU 64 -9.646 -16.182 -1.163 117 2HD1 LEU 64 3HD1 LEU 64 -9.453 -14.545 -0.559 118 3HD1 LEU 64 2HD1 LEU 64 -10.076 -14.822 -2.177 119 1HD2 LEU 64 1HD2 LEU 64 -7.605 -13.044 -1.492 120 2HD2 LEU 64 3HD2 LEU 64 -6.574 -13.630 -2.783 121 3HD2 LEU 64 2HD2 LEU 64 -8.261 -13.285 -3.097 122 H GLN 65 H GLN 65 -5.446 -16.680 -2.684 123 HA GLN 65 HA GLN 65 -6.718 -18.630 -4.399 124 1HB GLN 65 2HB GLN 65 -4.918 -18.004 -6.022 125 2HB GLN 65 1HB GLN 65 -5.647 -16.557 -5.372 126 1HG GLN 65 2HG GLN 65 -3.732 -16.270 -3.801 127 2HG GLN 65 1HG GLN 65 -3.054 -17.806 -4.321 128 1HE2 GLN 65 2HE2 GLN 65 -1.235 -15.434 -6.338 129 2HE2 GLN 65 1HE2 GLN 65 -1.228 -16.024 -4.745 130 H GLN 66 H GLN 66 -4.796 -19.015 -1.870 131 HA GLN 66 HA GLN 66 -3.007 -21.046 -2.981 132 1HB GLN 66 2HB GLN 66 -2.834 -19.617 -0.687 133 2HB GLN 66 1HB GLN 66 -3.813 -20.939 -0.063 134 1HG GLN 66 2HG GLN 66 -1.588 -21.617 0.407 135 2HG GLN 66 1HG GLN 66 -2.010 -22.532 -1.032 136 1HE2 GLN 66 2HE2 GLN 66 0.683 -19.463 -1.295 137 2HE2 GLN 66 1HE2 GLN 66 -0.399 -19.546 0.019 138 H LEU 67 H LEU 67 -6.166 -20.918 -1.439 139 HA LEU 67 HA LEU 67 -6.348 -23.870 -1.439 140 1HB LEU 67 2HB LEU 67 -8.484 -23.513 -0.337 141 2HB LEU 67 1HB LEU 67 -7.237 -22.611 0.467 142 HG LEU 67 HG LEU 67 -8.115 -20.534 -0.779 143 1HD1 LEU 67 2HD1 LEU 67 -9.590 -21.754 -2.476 144 2HD1 LEU 67 1HD1 LEU 67 -10.541 -22.361 -1.150 145 3HD1 LEU 67 3HD1 LEU 67 -10.502 -20.648 -1.493 146 1HD2 LEU 67 1HD2 LEU 67 -9.925 -21.949 1.232 147 2HD2 LEU 67 3HD2 LEU 67 -8.519 -20.972 1.620 148 3HD2 LEU 67 2HD2 LEU 67 -9.925 -20.225 0.896 149 H LEU 68 H LEU 68 -7.228 -21.137 -3.277 150 HA LEU 68 HA LEU 68 -9.122 -22.604 -4.931 151 1HB LEU 68 2HB LEU 68 -7.665 -19.958 -5.422 152 2HB LEU 68 1HB LEU 68 -8.976 -20.536 -6.399 153 HG LEU 68 HG LEU 68 -9.246 -19.805 -3.439 154 1HD1 LEU 68 2HD1 LEU 68 -8.847 -17.805 -4.893 155 2HD1 LEU 68 1HD1 LEU 68 -10.169 -18.304 -5.939 156 3HD1 LEU 68 3HD1 LEU 68 -10.484 -17.826 -4.278 157 1HD2 LEU 68 2HD2 LEU 68 -10.921 -21.539 -4.271 158 2HD2 LEU 68 1HD2 LEU 68 -11.687 -20.014 -3.891 159 3HD2 LEU 68 3HD2 LEU 68 -11.374 -20.443 -5.563 160 H PHE 69 H PHE 69 -5.734 -21.776 -5.100 161 HA PHE 69 HA PHE 69 -5.512 -22.677 -7.802 162 1HB PHE 69 2HB PHE 69 -3.583 -21.382 -7.014 163 2HB PHE 69 1HB PHE 69 -3.598 -22.160 -5.443 164 HD1 PHE 69 HD2 PHE 69 -3.040 -23.047 -9.034 165 HD2 PHE 69 HD1 PHE 69 -1.982 -23.765 -4.971 166 HE1 PHE 69 HE2 PHE 69 -1.289 -24.598 -9.763 167 HE2 PHE 69 HE1 PHE 69 -0.235 -25.319 -5.700 168 HZ PHE 69 HZ PHE 69 0.118 -25.743 -8.096 169 H ILE 70 H ILE 70 -5.491 -24.247 -4.702 170 HA ILE 70 HA ILE 70 -4.703 -26.685 -6.068 171 HB ILE 70 HB ILE 70 -4.913 -27.742 -3.857 172 1HG1 ILE 70 2HG1 ILE 70 -5.080 -25.876 -1.961 173 2HG1 ILE 70 1HG1 ILE 70 -6.061 -25.102 -3.179 174 1HG2 ILE 70 1HG2 ILE 70 -2.780 -26.686 -4.530 175 2HG2 ILE 70 3HG2 ILE 70 -3.321 -25.146 -3.879 176 3HG2 ILE 70 2HG2 ILE 70 -3.021 -26.496 -2.802 177 1HD1 ILE 70 3HD1 ILE 70 -7.499 -27.134 -3.335 178 2HD1 ILE 70 2HD1 ILE 70 -6.481 -27.913 -2.143 179 3HD1 ILE 70 1HD1 ILE 70 -7.445 -26.503 -1.705 180 H HIS 71 H HIS 71 -7.573 -25.107 -4.998 181 HA HIS 71 HA HIS 71 -9.204 -27.466 -5.227 182 1HB HIS 71 2HB HIS 71 -9.925 -25.212 -4.130 183 2HB HIS 71 1HB HIS 71 -10.112 -24.586 -5.768 184 HD1 HIS 71 HD1 HIS 71 -11.961 -26.412 -3.251 185 HD2 HIS 71 HD2 HIS 71 -11.864 -26.174 -7.394 186 HE1 HIS 71 HE1 HIS 71 -14.082 -27.371 -4.167 187 H PHE 72 H PHE 72 -8.229 -24.966 -7.240 188 HA PHE 72 HA PHE 72 -9.582 -25.863 -9.667 189 1HB PHE 72 2HB PHE 72 -7.712 -23.635 -8.952 190 2HB PHE 72 1HB PHE 72 -7.623 -24.083 -10.598 191 HD1 PHE 72 HD1 PHE 72 -9.788 -22.772 -7.927 192 HD2 PHE 72 HD2 PHE 72 -9.657 -23.849 -12.049 193 HE1 PHE 72 HE1 PHE 72 -11.910 -21.599 -8.299 194 HE2 PHE 72 HE2 PHE 72 -11.778 -22.679 -12.418 195 HZ PHE 72 HZ PHE 72 -12.914 -21.551 -10.551 196 H ARG 73 H ARG 73 -6.216 -25.961 -8.653 197 HA ARG 73 HA ARG 73 -5.227 -27.241 -10.984 198 1HB ARG 73 2HB ARG 73 -3.756 -26.285 -9.160 199 2HB ARG 73 1HB ARG 73 -4.215 -27.620 -8.114 200 1HG ARG 73 2HG ARG 73 -2.099 -28.187 -9.077 201 2HG ARG 73 1HG ARG 73 -3.268 -29.184 -9.915 202 1HD ARG 73 2HD ARG 73 -3.319 -27.274 -11.732 203 2HD ARG 73 1HD ARG 73 -1.883 -26.667 -10.925 204 HE ARG 73 HE ARG 73 -0.826 -28.908 -11.422 205 1HH1 ARG 73 1HH2 ARG 73 -3.628 -29.825 -12.388 206 2HH1 ARG 73 2HH2 ARG 73 -3.358 -29.927 -14.094 207 1HH2 ARG 73 2HH1 ARG 73 -0.384 -28.045 -13.895 208 2HH2 ARG 73 1HH1 ARG 73 -1.456 -28.854 -14.979 209 H ILE 74 H ILE 74 -6.691 -28.617 -8.074 210 HA ILE 74 HA ILE 74 -6.357 -31.339 -9.130 211 HB ILE 74 HB ILE 74 -7.771 -30.341 -6.602 212 1HG1 ILE 74 2HG1 ILE 74 -4.869 -31.216 -7.093 213 2HG1 ILE 74 1HG1 ILE 74 -5.380 -29.604 -6.674 214 1HG2 ILE 74 2HG2 ILE 74 -8.344 -32.661 -7.321 215 2HG2 ILE 74 1HG2 ILE 74 -6.636 -33.076 -7.367 216 3HG2 ILE 74 3HG2 ILE 74 -7.415 -32.683 -5.837 217 1HD1 ILE 74 1HD1 ILE 74 -6.242 -30.382 -4.493 218 2HD1 ILE 74 3HD1 ILE 74 -5.675 -32.009 -4.838 219 3HD1 ILE 74 2HD1 ILE 74 -4.526 -30.700 -4.668 220 H GLY 75 H GLY 75 -9.104 -29.261 -8.187 221 1HA GLY 75 2HA GLY 75 -11.247 -29.099 -9.089 222 2HA GLY 75 1HA GLY 75 -10.689 -30.042 -10.466 223 1HN NH2 76 1HT GLY 75 -10.201 -32.522 -9.550 224 2HN NH2 76 2HT GLY 75 -11.558 -33.178 -8.749 No H/Q in entry = 224 Start of MODEL 5 1 1H ACE 50A 1HA ACE 50A 2.727 4.027 6.581 2 2H ACE 50A 2HA ACE 50A 1.273 3.231 7.182 3 3H ACE 50A 3HA ACE 50A 1.190 4.886 6.561 4 H TYR 50 H TYR 50 -0.095 2.268 5.711 5 HA TYR 50 HA TYR 50 -0.851 1.303 3.805 6 1HB TYR 50 2HB TYR 50 0.275 3.882 2.658 7 2HB TYR 50 1HB TYR 50 -0.329 2.627 1.600 8 HD1 TYR 50 HD1 TYR 50 -1.324 4.722 4.545 9 HD2 TYR 50 HD2 TYR 50 -2.647 2.392 1.230 10 HE1 TYR 50 HE1 TYR 50 -3.645 5.461 4.932 11 HE2 TYR 50 HE2 TYR 50 -4.939 3.121 1.625 12 HH TYR 50 HH TYR 50 -6.188 4.841 2.699 13 H GLY 51 H GLY 51 2.024 2.551 2.823 14 1HA GLY 51 2HA GLY 51 3.021 0.681 0.982 15 2HA GLY 51 1HA GLY 51 4.101 1.599 2.015 16 H ASP 52 H ASP 52 2.699 0.148 4.321 17 HA ASP 52 HA ASP 52 4.273 -2.409 4.162 18 1HB ASP 52 2HB ASP 52 4.704 -2.198 6.550 19 2HB ASP 52 1HB ASP 52 5.067 -0.632 5.834 20 H THR 53 H THR 53 1.153 -1.059 4.567 21 HA THR 53 HA THR 53 -0.050 -2.990 6.198 22 HB THR 53 HB THR 53 -1.366 -1.350 3.928 23 HG1 THR 53 HG1 THR 53 -1.108 -0.198 6.416 24 1HG2 THR 53 2HG2 THR 53 -2.279 -1.874 6.837 25 2HG2 THR 53 1HG2 THR 53 -3.205 -1.068 5.577 26 3HG2 THR 53 3HG2 THR 53 -2.869 -2.783 5.461 27 H TRP 54 H TRP 54 1.039 -2.976 3.204 28 HA TRP 54 HA TRP 54 -0.615 -4.887 2.076 29 1HB TRP 54 2HB TRP 54 2.345 -4.256 1.495 30 2HB TRP 54 1HB TRP 54 1.380 -5.306 0.456 31 HD1 TRP 54 HD1 TRP 54 1.856 -1.618 1.299 32 HE1 TRP 54 HE1 TRP 54 0.347 -0.193 -0.109 33 HE3 TRP 54 HE3 TRP 54 -0.946 -5.304 -0.661 34 HZ2 TRP 54 HZ2 TRP 54 -1.772 -0.573 -1.838 35 HZ3 TRP 54 HZ3 TRP 54 -2.762 -4.726 -2.226 36 HH2 TRP 54 HH2 TRP 54 -3.177 -2.359 -2.822 37 H ALA 55 H ALA 55 1.799 -5.218 4.434 38 HA ALA 55 HA ALA 55 2.486 -7.989 4.052 39 1HB ALA 55 1HB ALA 55 3.717 -6.456 5.649 40 2HB ALA 55 3HB ALA 55 2.285 -6.389 6.665 41 3HB ALA 55 2HB ALA 55 3.153 -7.903 6.471 42 H GLY 56 H GLY 56 -0.251 -6.365 5.339 43 1HA GLY 56 2HA GLY 56 -1.444 -8.669 6.676 44 2HA GLY 56 1HA GLY 56 -2.282 -7.147 6.281 45 H VAL 57 H VAL 57 -1.912 -6.879 3.660 46 HA VAL 57 HA VAL 57 -3.854 -8.472 2.462 47 HB VAL 57 HB VAL 57 -1.450 -6.990 1.312 48 1HG1 VAL 57 1HG1 VAL 57 -3.990 -7.925 -0.103 49 2HG1 VAL 57 3HG1 VAL 57 -2.738 -6.925 -0.831 50 3HG1 VAL 57 2HG1 VAL 57 -2.382 -8.583 -0.380 51 1HG2 VAL 57 2HG2 VAL 57 -4.367 -6.138 1.651 52 2HG2 VAL 57 1HG2 VAL 57 -3.024 -5.556 2.613 53 3HG2 VAL 57 3HG2 VAL 57 -3.114 -5.163 0.909 54 H GLU 58 H GLU 58 -0.368 -8.883 2.392 55 HA GLU 58 HA GLU 58 -0.301 -11.219 0.768 56 1HB GLU 58 2HB GLU 58 1.491 -10.080 2.960 57 2HB GLU 58 1HB GLU 58 1.885 -11.646 2.313 58 1HG GLU 58 2HG GLU 58 1.504 -9.190 0.541 59 2HG GLU 58 1HG GLU 58 3.053 -9.583 1.256 60 H ALA 59 H ALA 59 -1.183 -10.896 4.071 61 HA ALA 59 HA ALA 59 -0.870 -13.760 4.619 62 1HB ALA 59 1HB ALA 59 -0.854 -12.046 6.464 63 2HB ALA 59 3HB ALA 59 -2.510 -11.623 6.082 64 3HB ALA 59 2HB ALA 59 -2.142 -13.211 6.730 65 H ILE 60 H ILE 60 -3.130 -11.844 3.079 66 HA ILE 60 HA ILE 60 -5.336 -13.796 3.344 67 HB ILE 60 HB ILE 60 -5.277 -11.321 1.514 68 1HG1 ILE 60 2HG1 ILE 60 -5.886 -11.286 4.522 69 2HG1 ILE 60 1HG1 ILE 60 -4.436 -10.650 3.811 70 1HG2 ILE 60 2HG2 ILE 60 -7.258 -12.845 1.405 71 2HG2 ILE 60 1HG2 ILE 60 -7.526 -12.626 3.125 72 3HG2 ILE 60 3HG2 ILE 60 -7.717 -11.274 2.025 73 1HD1 ILE 60 3HD1 ILE 60 -5.754 -9.040 2.486 74 2HD1 ILE 60 2HD1 ILE 60 -7.213 -9.613 3.272 75 3HD1 ILE 60 1HD1 ILE 60 -5.944 -8.859 4.224 76 H ILE 61 H ILE 61 -3.373 -12.342 0.778 77 HA ILE 61 HA ILE 61 -4.233 -14.033 -1.327 78 HB ILE 61 HB ILE 61 -2.332 -13.138 -2.521 79 1HG1 ILE 61 2HG1 ILE 61 -0.625 -11.814 -1.179 80 2HG1 ILE 61 1HG1 ILE 61 -1.117 -12.908 0.116 81 1HG2 ILE 61 3HG2 ILE 61 -4.070 -11.501 -2.069 82 2HG2 ILE 61 2HG2 ILE 61 -3.280 -11.023 -0.582 83 3HG2 ILE 61 1HG2 ILE 61 -2.488 -10.760 -2.118 84 1HD1 ILE 61 2HD1 ILE 61 -0.669 -14.863 -1.411 85 2HD1 ILE 61 1HD1 ILE 61 -0.215 -13.726 -2.652 86 3HD1 ILE 61 3HD1 ILE 61 0.735 -13.860 -1.171 87 H ARG 62 H ARG 62 -1.731 -14.435 1.156 88 HA ARG 62 HA ARG 62 -0.507 -16.747 0.218 89 1HB ARG 62 2HB ARG 62 -1.099 -15.641 2.955 90 2HB ARG 62 1HB ARG 62 -0.517 -17.286 2.899 91 1HG ARG 62 2HG ARG 62 0.958 -15.171 1.313 92 2HG ARG 62 1HG ARG 62 1.181 -15.231 3.047 93 1HD ARG 62 2HD ARG 62 2.911 -16.574 1.835 94 2HD ARG 62 1HD ARG 62 1.957 -17.577 2.912 95 HE ARG 62 HE ARG 62 1.381 -17.421 -0.023 96 1HH1 ARG 62 1HH2 ARG 62 0.205 -19.008 2.513 97 2HH1 ARG 62 2HH2 ARG 62 0.637 -20.616 2.053 98 1HH2 ARG 62 2HH1 ARG 62 2.718 -19.513 -0.543 99 2HH2 ARG 62 1HH1 ARG 62 2.093 -20.906 0.259 100 H ILE 63 H ILE 63 -3.787 -16.549 1.536 101 HA ILE 63 HA ILE 63 -3.945 -19.510 1.276 102 HB ILE 63 HB ILE 63 -5.428 -17.539 3.012 103 1HG1 ILE 63 2HG1 ILE 63 -4.324 -19.407 4.681 104 2HG1 ILE 63 1HG1 ILE 63 -3.156 -19.489 3.393 105 1HG2 ILE 63 2HG2 ILE 63 -5.798 -20.513 2.732 106 2HG2 ILE 63 1HG2 ILE 63 -6.541 -19.486 3.967 107 3HG2 ILE 63 3HG2 ILE 63 -6.948 -19.255 2.273 108 1HD1 ILE 63 3HD1 ILE 63 -2.789 -17.007 3.573 109 2HD1 ILE 63 2HD1 ILE 63 -3.948 -16.952 4.878 110 3HD1 ILE 63 1HD1 ILE 63 -2.453 -17.840 5.074 111 H LEU 64 H LEU 64 -5.428 -16.546 0.458 112 HA LEU 64 HA LEU 64 -7.918 -16.942 -0.538 113 1HB LEU 64 2HB LEU 64 -6.694 -14.763 -0.454 114 2HB LEU 64 1HB LEU 64 -5.679 -15.291 -1.772 115 HG LEU 64 HG LEU 64 -7.749 -15.420 -3.230 116 1HD1 LEU 64 2HD1 LEU 64 -9.030 -13.955 -0.861 117 2HD1 LEU 64 1HD1 LEU 64 -9.779 -14.208 -2.426 118 3HD1 LEU 64 3HD1 LEU 64 -9.455 -15.578 -1.387 119 1HD2 LEU 64 3HD2 LEU 64 -7.091 -12.717 -2.028 120 2HD2 LEU 64 2HD2 LEU 64 -6.237 -13.503 -3.349 121 3HD2 LEU 64 1HD2 LEU 64 -7.895 -12.988 -3.560 122 H GLN 65 H GLN 65 -5.598 -16.567 -3.188 123 HA GLN 65 HA GLN 65 -7.113 -18.640 -4.554 124 1HB GLN 65 2HB GLN 65 -5.554 -18.175 -6.463 125 2HB GLN 65 1HB GLN 65 -6.245 -16.684 -5.881 126 1HG GLN 65 2HG GLN 65 -3.499 -17.625 -4.926 127 2HG GLN 65 1HG GLN 65 -3.699 -16.696 -6.398 128 1HE2 GLN 65 2HE2 GLN 65 -3.696 -14.706 -2.979 129 2HE2 GLN 65 1HE2 GLN 65 -3.199 -16.323 -3.045 130 H GLN 66 H GLN 66 -5.073 -18.919 -2.139 131 HA GLN 66 HA GLN 66 -3.238 -20.876 -3.320 132 1HB GLN 66 2HB GLN 66 -3.077 -19.450 -1.042 133 2HB GLN 66 1HB GLN 66 -3.942 -20.829 -0.378 134 1HG GLN 66 2HG GLN 66 -1.626 -21.340 -0.043 135 2HG GLN 66 1HG GLN 66 -2.100 -22.310 -1.431 136 1HE2 GLN 66 2HE2 GLN 66 0.462 -19.174 -1.916 137 2HE2 GLN 66 1HE2 GLN 66 -0.421 -19.346 -0.470 138 H LEU 67 H LEU 67 -6.329 -20.872 -1.645 139 HA LEU 67 HA LEU 67 -6.433 -23.815 -1.609 140 1HB LEU 67 2HB LEU 67 -8.552 -23.511 -0.488 141 2HB LEU 67 1HB LEU 67 -7.383 -22.442 0.225 142 HG LEU 67 HG LEU 67 -8.413 -20.589 -1.316 143 1HD1 LEU 67 1HD1 LEU 67 -9.858 -22.162 -2.728 144 2HD1 LEU 67 3HD1 LEU 67 -10.716 -22.619 -1.275 145 3HD1 LEU 67 2HD1 LEU 67 -10.813 -20.979 -1.883 146 1HD2 LEU 67 2HD2 LEU 67 -10.052 -21.787 0.981 147 2HD2 LEU 67 1HD2 LEU 67 -8.700 -20.679 1.153 148 3HD2 LEU 67 3HD2 LEU 67 -10.173 -20.138 0.388 149 H LEU 68 H LEU 68 -7.353 -21.215 -3.551 150 HA LEU 68 HA LEU 68 -9.235 -22.739 -5.182 151 1HB LEU 68 2HB LEU 68 -7.805 -20.081 -5.707 152 2HB LEU 68 1HB LEU 68 -9.163 -20.655 -6.631 153 HG LEU 68 HG LEU 68 -9.342 -19.994 -3.639 154 1HD1 LEU 68 2HD1 LEU 68 -10.279 -18.339 -6.034 155 2HD1 LEU 68 1HD1 LEU 68 -10.577 -17.964 -4.349 156 3HD1 LEU 68 3HD1 LEU 68 -8.952 -17.897 -4.979 157 1HD2 LEU 68 3HD2 LEU 68 -11.502 -20.501 -5.758 158 2HD2 LEU 68 2HD2 LEU 68 -11.054 -21.643 -4.507 159 3HD2 LEU 68 1HD2 LEU 68 -11.797 -20.122 -4.070 160 H PHE 69 H PHE 69 -5.894 -21.775 -5.426 161 HA PHE 69 HA PHE 69 -5.636 -22.831 -8.067 162 1HB PHE 69 2HB PHE 69 -3.838 -21.368 -7.350 163 2HB PHE 69 1HB PHE 69 -3.775 -22.087 -5.750 164 HD1 PHE 69 HD1 PHE 69 -3.040 -22.859 -9.300 165 HD2 PHE 69 HD2 PHE 69 -2.160 -23.684 -5.225 166 HE1 PHE 69 HE1 PHE 69 -1.132 -24.240 -9.997 167 HE2 PHE 69 HE2 PHE 69 -0.257 -25.073 -5.908 168 HZ PHE 69 HZ PHE 69 0.266 -25.360 -8.296 169 H ILE 70 H ILE 70 -5.531 -24.188 -4.885 170 HA ILE 70 HA ILE 70 -4.604 -26.659 -6.092 171 HB ILE 70 HB ILE 70 -4.772 -27.584 -3.823 172 1HG1 ILE 70 2HG1 ILE 70 -5.061 -25.662 -2.037 173 2HG1 ILE 70 1HG1 ILE 70 -6.040 -24.964 -3.305 174 1HG2 ILE 70 3HG2 ILE 70 -2.707 -26.402 -4.572 175 2HG2 ILE 70 2HG2 ILE 70 -3.376 -24.880 -4.008 176 3HG2 ILE 70 1HG2 ILE 70 -2.967 -26.133 -2.859 177 1HD1 ILE 70 1HD1 ILE 70 -7.438 -27.026 -3.383 178 2HD1 ILE 70 3HD1 ILE 70 -6.409 -27.729 -2.151 179 3HD1 ILE 70 2HD1 ILE 70 -7.399 -26.315 -1.787 180 H HIS 71 H HIS 71 -7.608 -25.226 -5.159 181 HA HIS 71 HA HIS 71 -9.032 -27.757 -5.305 182 1HB HIS 71 2HB HIS 71 -10.056 -25.610 -4.259 183 2HB HIS 71 1HB HIS 71 -10.248 -24.986 -5.893 184 HD1 HIS 71 HD1 HIS 71 -12.891 -25.114 -5.162 185 HD2 HIS 71 HD2 HIS 71 -10.950 -28.740 -5.775 186 HE1 HIS 71 HE1 HIS 71 -14.589 -26.915 -5.460 187 H PHE 72 H PHE 72 -8.236 -25.219 -7.346 188 HA PHE 72 HA PHE 72 -9.485 -26.136 -9.796 189 1HB PHE 72 2HB PHE 72 -7.300 -24.126 -9.146 190 2HB PHE 72 1HB PHE 72 -7.439 -24.625 -10.799 191 HD1 PHE 72 HD1 PHE 72 -9.914 -23.740 -8.067 192 HD2 PHE 72 HD2 PHE 72 -8.676 -23.119 -12.100 193 HE1 PHE 72 HE1 PHE 72 -11.760 -22.161 -8.395 194 HE2 PHE 72 HE2 PHE 72 -10.523 -21.540 -12.417 195 HZ PHE 72 HZ PHE 72 -12.069 -21.057 -10.571 196 H ARG 73 H ARG 73 -6.108 -26.258 -8.742 197 HA ARG 73 HA ARG 73 -5.164 -27.945 -10.796 198 1HB ARG 73 2HB ARG 73 -4.314 -27.511 -7.940 199 2HB ARG 73 1HB ARG 73 -3.615 -28.873 -8.765 200 1HG ARG 73 2HG ARG 73 -3.516 -26.033 -9.857 201 2HG ARG 73 1HG ARG 73 -2.229 -26.784 -8.931 202 1HD ARG 73 2HD ARG 73 -2.182 -28.663 -10.680 203 2HD ARG 73 1HD ARG 73 -3.271 -27.690 -11.661 204 HE ARG 73 HE ARG 73 -1.013 -26.115 -10.872 205 1HH1 ARG 73 1HH2 ARG 73 -0.422 -29.047 -11.972 206 2HH1 ARG 73 2HH2 ARG 73 0.098 -28.654 -13.576 207 1HH2 ARG 73 2HH1 ARG 73 -1.101 -25.360 -13.330 208 2HH2 ARG 73 1HH1 ARG 73 -0.309 -26.496 -14.364 209 H ILE 74 H ILE 74 -6.721 -28.974 -7.766 210 HA ILE 74 HA ILE 74 -6.447 -31.786 -8.483 211 HB ILE 74 HB ILE 74 -8.106 -30.351 -6.336 212 1HG1 ILE 74 2HG1 ILE 74 -5.365 -31.670 -6.366 213 2HG1 ILE 74 1HG1 ILE 74 -5.644 -29.977 -6.164 214 1HG2 ILE 74 3HG2 ILE 74 -8.950 -32.660 -6.826 215 2HG2 ILE 74 2HG2 ILE 74 -7.339 -33.304 -6.576 216 3HG2 ILE 74 1HG2 ILE 74 -8.227 -32.591 -5.238 217 1HD1 ILE 74 2HD1 ILE 74 -6.842 -30.379 -4.016 218 2HD1 ILE 74 1HD1 ILE 74 -6.478 -32.097 -4.144 219 3HD1 ILE 74 3HD1 ILE 74 -5.180 -30.939 -3.966 220 H GLY 75 H GLY 75 -8.690 -29.277 -9.103 221 1HA GLY 75 2HA GLY 75 -10.500 -29.293 -10.650 222 2HA GLY 75 1HA GLY 75 -10.221 -31.017 -10.909 223 1HN NH2 76 1HT GLY 75 -11.025 -29.175 -7.949 224 2HN NH2 76 2HT GLY 75 -12.422 -30.092 -7.585 No H/Q in entry = 224 Start of MODEL 6 1 1H ACE 50A 1HA ACE 50A 7.045 5.571 4.145 2 2H ACE 50A 2HA ACE 50A 8.051 6.082 5.498 3 3H ACE 50A 3HA ACE 50A 6.403 6.690 5.358 4 H TYR 50 H TYR 50 4.703 4.947 5.363 5 HA TYR 50 HA TYR 50 5.440 2.606 7.065 6 1HB TYR 50 2HB TYR 50 3.106 4.530 7.534 7 2HB TYR 50 1HB TYR 50 3.345 3.027 8.402 8 HD1 TYR 50 HD2 TYR 50 5.286 2.746 9.913 9 HD2 TYR 50 HD1 TYR 50 4.529 6.482 8.008 10 HE1 TYR 50 HE2 TYR 50 6.816 3.863 11.476 11 HE2 TYR 50 HE1 TYR 50 6.056 7.586 9.572 12 HH TYR 50 HH TYR 50 7.959 6.999 11.028 13 H GLY 51 H GLY 51 4.999 2.652 4.278 14 1HA GLY 51 2HA GLY 51 2.271 1.719 3.718 15 2HA GLY 51 1HA GLY 51 3.616 1.704 2.583 16 H ASP 52 H ASP 52 3.213 0.221 5.745 17 HA ASP 52 HA ASP 52 4.090 -2.403 4.613 18 1HB ASP 52 2HB ASP 52 4.492 -3.042 6.988 19 2HB ASP 52 1HB ASP 52 5.316 -1.548 6.606 20 H THR 53 H THR 53 1.231 -1.040 4.700 21 HA THR 53 HA THR 53 -0.439 -2.710 6.225 22 HB THR 53 HB THR 53 -2.161 -1.733 4.409 23 HG1 THR 53 HG1 THR 53 -1.009 -1.119 2.720 24 1HG2 THR 53 3HG2 THR 53 -0.219 0.324 5.658 25 2HG2 THR 53 2HG2 THR 53 -1.865 0.634 5.135 26 3HG2 THR 53 1HG2 THR 53 -1.568 -0.375 6.539 27 H TRP 54 H TRP 54 0.949 -2.861 3.352 28 HA TRP 54 HA TRP 54 -0.517 -4.868 2.182 29 1HB TRP 54 2HB TRP 54 2.479 -4.220 1.864 30 2HB TRP 54 1HB TRP 54 1.641 -5.322 0.773 31 HD1 TRP 54 HD1 TRP 54 1.951 -1.556 1.519 32 HE1 TRP 54 HE1 TRP 54 0.601 -0.247 -0.131 33 HE3 TRP 54 HE3 TRP 54 -0.498 -5.402 -0.668 34 HZ2 TRP 54 HZ2 TRP 54 -1.250 -0.731 -2.094 35 HZ3 TRP 54 HZ3 TRP 54 -2.096 -4.914 -2.486 36 HH2 TRP 54 HH2 TRP 54 -2.475 -2.574 -3.203 37 H ALA 55 H ALA 55 1.631 -5.157 4.795 38 HA ALA 55 HA ALA 55 2.372 -7.925 4.506 39 1HB ALA 55 1HB ALA 55 3.387 -6.357 6.237 40 2HB ALA 55 3HB ALA 55 1.840 -6.317 7.067 41 3HB ALA 55 2HB ALA 55 2.754 -7.812 6.992 42 H GLY 56 H GLY 56 -0.500 -6.334 5.485 43 1HA GLY 56 2HA GLY 56 -1.824 -8.646 6.677 44 2HA GLY 56 1HA GLY 56 -2.620 -7.130 6.188 45 H VAL 57 H VAL 57 -1.943 -6.883 3.639 46 HA VAL 57 HA VAL 57 -3.751 -8.452 2.212 47 HB VAL 57 HB VAL 57 -1.217 -6.991 1.344 48 1HG1 VAL 57 2HG1 VAL 57 -3.639 -7.828 -0.319 49 2HG1 VAL 57 1HG1 VAL 57 -2.308 -6.840 -0.906 50 3HG1 VAL 57 3HG1 VAL 57 -2.026 -8.516 -0.464 51 1HG2 VAL 57 3HG2 VAL 57 -2.873 -5.528 2.510 52 2HG2 VAL 57 2HG2 VAL 57 -2.778 -5.110 0.812 53 3HG2 VAL 57 1HG2 VAL 57 -4.125 -6.058 1.409 54 H GLU 58 H GLU 58 -0.259 -8.867 2.523 55 HA GLU 58 HA GLU 58 -0.067 -11.247 0.915 56 1HB GLU 58 2HB GLU 58 1.542 -9.954 3.151 57 2HB GLU 58 1HB GLU 58 1.942 -11.610 2.795 58 1HG GLU 58 2HG GLU 58 1.809 -9.612 0.517 59 2HG GLU 58 1HG GLU 58 3.190 -9.575 1.595 60 H ALA 59 H ALA 59 -1.374 -10.884 4.053 61 HA ALA 59 HA ALA 59 -1.120 -13.780 4.587 62 1HB ALA 59 1HB ALA 59 -2.712 -11.580 6.039 63 2HB ALA 59 3HB ALA 59 -2.454 -13.200 6.665 64 3HB ALA 59 2HB ALA 59 -1.096 -12.095 6.480 65 H ILE 60 H ILE 60 -3.161 -11.775 2.892 66 HA ILE 60 HA ILE 60 -5.477 -13.631 3.039 67 HB ILE 60 HB ILE 60 -5.200 -11.170 1.196 68 1HG1 ILE 60 2HG1 ILE 60 -6.051 -11.117 4.143 69 2HG1 ILE 60 1HG1 ILE 60 -4.535 -10.512 3.543 70 1HG2 ILE 60 2HG2 ILE 60 -7.183 -12.674 0.947 71 2HG2 ILE 60 1HG2 ILE 60 -7.597 -12.412 2.633 72 3HG2 ILE 60 3HG2 ILE 60 -7.679 -11.083 1.486 73 1HD1 ILE 60 1HD1 ILE 60 -5.743 -8.849 2.127 74 2HD1 ILE 60 3HD1 ILE 60 -7.256 -9.404 2.818 75 3HD1 ILE 60 2HD1 ILE 60 -6.039 -8.670 3.845 76 H ILE 61 H ILE 61 -3.310 -12.239 0.626 77 HA ILE 61 HA ILE 61 -4.008 -13.880 -1.581 78 HB ILE 61 HB ILE 61 -1.959 -13.048 -2.538 79 1HG1 ILE 61 2HG1 ILE 61 -0.398 -11.760 -1.018 80 2HG1 ILE 61 1HG1 ILE 61 -1.033 -12.852 0.219 81 1HG2 ILE 61 3HG2 ILE 61 -3.120 -10.928 -0.725 82 2HG2 ILE 61 2HG2 ILE 61 -2.124 -10.654 -2.136 83 3HG2 ILE 61 1HG2 ILE 61 -3.701 -11.395 -2.309 84 1HD1 ILE 61 2HD1 ILE 61 -0.487 -14.799 -1.377 85 2HD1 ILE 61 1HD1 ILE 61 0.137 -13.614 -2.481 86 3HD1 ILE 61 3HD1 ILE 61 0.919 -13.882 -0.921 87 H ARG 62 H ARG 62 -1.598 -14.464 1.030 88 HA ARG 62 HA ARG 62 -0.598 -16.894 -0.046 89 1HB ARG 62 2HB ARG 62 -0.842 -15.840 2.730 90 2HB ARG 62 1HB ARG 62 -0.226 -17.464 2.445 91 1HG ARG 62 2HG ARG 62 1.378 -16.476 0.732 92 2HG ARG 62 1HG ARG 62 0.871 -14.878 1.231 93 1HD ARG 62 2HD ARG 62 2.020 -17.006 3.037 94 2HD ARG 62 1HD ARG 62 2.920 -15.633 2.376 95 HE ARG 62 HE ARG 62 0.871 -14.358 3.610 96 1HH1 ARG 62 1HH2 ARG 62 3.748 -15.469 4.564 97 2HH1 ARG 62 2HH2 ARG 62 3.405 -15.740 6.238 98 1HH2 ARG 62 2HH1 ARG 62 -0.058 -15.348 5.741 99 2HH2 ARG 62 1HH1 ARG 62 1.164 -15.643 6.923 100 H ILE 63 H ILE 63 -3.772 -16.388 1.391 101 HA ILE 63 HA ILE 63 -4.130 -19.357 1.440 102 HB ILE 63 HB ILE 63 -5.320 -17.058 3.046 103 1HG1 ILE 63 2HG1 ILE 63 -4.538 -18.987 4.828 104 2HG1 ILE 63 1HG1 ILE 63 -3.433 -19.357 3.536 105 1HG2 ILE 63 1HG2 ILE 63 -7.165 -18.544 2.454 106 2HG2 ILE 63 3HG2 ILE 63 -6.239 -19.918 3.055 107 3HG2 ILE 63 2HG2 ILE 63 -6.769 -18.647 4.161 108 1HD1 ILE 63 3HD1 ILE 63 -2.632 -16.976 3.546 109 2HD1 ILE 63 2HD1 ILE 63 -3.722 -16.662 4.886 110 3HD1 ILE 63 1HD1 ILE 63 -2.391 -17.784 5.082 111 H LEU 64 H LEU 64 -5.091 -16.484 0.027 112 HA LEU 64 HA LEU 64 -7.694 -16.924 -0.929 113 1HB LEU 64 2HB LEU 64 -6.468 -14.749 -0.924 114 2HB LEU 64 1HB LEU 64 -5.316 -15.379 -2.071 115 HG LEU 64 HG LEU 64 -7.244 -15.618 -3.715 116 1HD1 LEU 64 2HD1 LEU 64 -8.646 -13.845 -1.653 117 2HD1 LEU 64 1HD1 LEU 64 -9.272 -14.220 -3.248 118 3HD1 LEU 64 3HD1 LEU 64 -9.120 -15.490 -2.050 119 1HD2 LEU 64 2HD2 LEU 64 -5.612 -13.793 -3.891 120 2HD2 LEU 64 1HD2 LEU 64 -7.212 -13.227 -4.327 121 3HD2 LEU 64 3HD2 LEU 64 -6.542 -12.827 -2.758 122 H GLN 65 H GLN 65 -5.391 -16.667 -3.458 123 HA GLN 65 HA GLN 65 -6.611 -18.850 -4.840 124 1HB GLN 65 2HB GLN 65 -4.678 -18.462 -6.505 125 2HB GLN 65 1HB GLN 65 -5.611 -17.014 -6.180 126 1HG GLN 65 2HG GLN 65 -3.933 -16.105 -4.749 127 2HG GLN 65 1HG GLN 65 -3.157 -17.657 -4.464 128 1HE2 GLN 65 2HE2 GLN 65 -1.019 -17.254 -7.189 129 2HE2 GLN 65 1HE2 GLN 65 -1.402 -18.133 -5.785 130 H GLN 66 H GLN 66 -4.706 -19.096 -2.240 131 HA GLN 66 HA GLN 66 -2.920 -21.154 -3.372 132 1HB GLN 66 2HB GLN 66 -2.836 -19.585 -1.072 133 2HB GLN 66 1HB GLN 66 -3.480 -21.060 -0.395 134 1HG GLN 66 2HG GLN 66 -1.218 -21.497 -0.146 135 2HG GLN 66 1HG GLN 66 -1.405 -22.163 -1.757 136 1HE2 GLN 66 2HE2 GLN 66 -0.115 -18.734 -2.901 137 2HE2 GLN 66 1HE2 GLN 66 -1.686 -19.389 -2.995 138 H LEU 67 H LEU 67 -5.940 -20.920 -1.772 139 HA LEU 67 HA LEU 67 -6.187 -23.861 -1.590 140 1HB LEU 67 2HB LEU 67 -8.140 -21.605 -0.947 141 2HB LEU 67 1HB LEU 67 -8.366 -23.290 -0.517 142 HG LEU 67 HG LEU 67 -6.076 -21.502 0.431 143 1HD1 LEU 67 3HD1 LEU 67 -8.546 -22.587 1.884 144 2HD1 LEU 67 2HD1 LEU 67 -7.255 -21.690 2.651 145 3HD1 LEU 67 1HD1 LEU 67 -8.261 -20.909 1.447 146 1HD2 LEU 67 2HD2 LEU 67 -6.793 -24.369 1.245 147 2HD2 LEU 67 1HD2 LEU 67 -5.367 -23.901 0.339 148 3HD2 LEU 67 3HD2 LEU 67 -5.546 -23.391 1.996 149 H LEU 68 H LEU 68 -7.228 -21.198 -3.443 150 HA LEU 68 HA LEU 68 -9.105 -22.794 -4.965 151 1HB LEU 68 2HB LEU 68 -7.790 -20.106 -5.615 152 2HB LEU 68 1HB LEU 68 -9.125 -20.754 -6.486 153 HG LEU 68 HG LEU 68 -9.255 -20.072 -3.489 154 1HD1 LEU 68 2HD1 LEU 68 -10.289 -18.467 -5.880 155 2HD1 LEU 68 1HD1 LEU 68 -10.553 -18.071 -4.193 156 3HD1 LEU 68 3HD1 LEU 68 -8.938 -18.003 -4.862 157 1HD2 LEU 68 1HD2 LEU 68 -11.463 -20.689 -5.529 158 2HD2 LEU 68 3HD2 LEU 68 -10.927 -21.789 -4.271 159 3HD2 LEU 68 2HD2 LEU 68 -11.714 -20.290 -3.839 160 H PHE 69 H PHE 69 -5.747 -21.892 -5.393 161 HA PHE 69 HA PHE 69 -5.757 -22.951 -8.082 162 1HB PHE 69 2HB PHE 69 -3.838 -21.538 -7.558 163 2HB PHE 69 1HB PHE 69 -3.628 -22.288 -5.984 164 HD1 PHE 69 HD2 PHE 69 -3.396 -23.117 -9.601 165 HD2 PHE 69 HD1 PHE 69 -2.001 -23.916 -5.666 166 HE1 PHE 69 HE2 PHE 69 -1.655 -24.593 -10.523 167 HE2 PHE 69 HE1 PHE 69 -0.265 -25.399 -6.577 168 HZ PHE 69 HZ PHE 69 -0.084 -25.739 -9.004 169 H ILE 70 H ILE 70 -5.389 -24.295 -4.901 170 HA ILE 70 HA ILE 70 -4.564 -26.782 -6.171 171 HB ILE 70 HB ILE 70 -4.493 -27.671 -3.892 172 1HG1 ILE 70 2HG1 ILE 70 -4.685 -25.792 -2.081 173 2HG1 ILE 70 1HG1 ILE 70 -5.751 -25.061 -3.251 174 1HG2 ILE 70 2HG2 ILE 70 -2.545 -26.435 -4.821 175 2HG2 ILE 70 1HG2 ILE 70 -3.203 -24.923 -4.220 176 3HG2 ILE 70 3HG2 ILE 70 -2.665 -26.153 -3.099 177 1HD1 ILE 70 3HD1 ILE 70 -6.051 -27.857 -2.125 178 2HD1 ILE 70 2HD1 ILE 70 -6.986 -26.437 -1.644 179 3HD1 ILE 70 1HD1 ILE 70 -7.176 -27.118 -3.243 180 H HIS 71 H HIS 71 -7.419 -25.282 -4.940 181 HA HIS 71 HA HIS 71 -8.945 -27.744 -5.013 182 1HB HIS 71 2HB HIS 71 -9.695 -25.579 -3.772 183 2HB HIS 71 1HB HIS 71 -10.094 -24.910 -5.349 184 HD1 HIS 71 HD1 HIS 71 -12.482 -24.953 -3.893 185 HD2 HIS 71 HD2 HIS 71 -11.094 -28.525 -5.498 186 HE1 HIS 71 HE1 HIS 71 -14.373 -26.576 -4.040 187 H PHE 72 H PHE 72 -8.176 -25.260 -7.157 188 HA PHE 72 HA PHE 72 -9.870 -26.219 -9.354 189 1HB PHE 72 2HB PHE 72 -7.923 -23.958 -9.031 190 2HB PHE 72 1HB PHE 72 -7.960 -24.600 -10.629 191 HD1 PHE 72 HD2 PHE 72 -10.126 -23.256 -7.906 192 HD2 PHE 72 HD1 PHE 72 -9.859 -24.209 -12.051 193 HE1 PHE 72 HE2 PHE 72 -12.268 -22.113 -8.309 194 HE2 PHE 72 HE1 PHE 72 -11.994 -23.070 -12.450 195 HZ PHE 72 HZ PHE 72 -13.206 -22.020 -10.588 196 H ARG 73 H ARG 73 -6.412 -26.351 -8.666 197 HA ARG 73 HA ARG 73 -5.643 -27.751 -10.991 198 1HB ARG 73 2HB ARG 73 -3.951 -26.961 -9.418 199 2HB ARG 73 1HB ARG 73 -4.557 -28.024 -8.160 200 1HG ARG 73 2HG ARG 73 -3.837 -30.021 -9.364 201 2HG ARG 73 1HG ARG 73 -3.491 -29.101 -10.817 202 1HD ARG 73 2HD ARG 73 -2.031 -28.665 -8.186 203 2HD ARG 73 1HD ARG 73 -1.442 -29.727 -9.463 204 HE ARG 73 HE ARG 73 -1.836 -26.779 -9.722 205 1HH1 ARG 73 1HH2 ARG 73 -2.015 -27.892 -12.341 206 2HH1 ARG 73 2HH2 ARG 73 -0.379 -28.033 -12.885 207 1HH2 ARG 73 2HH1 ARG 73 0.897 -27.785 -9.623 208 2HH2 ARG 73 1HH1 ARG 73 1.339 -27.969 -11.286 209 H ILE 74 H ILE 74 -6.970 -29.130 -7.978 210 HA ILE 74 HA ILE 74 -7.014 -31.775 -9.334 211 HB ILE 74 HB ILE 74 -7.469 -31.082 -6.395 212 1HG1 ILE 74 2HG1 ILE 74 -4.932 -31.751 -7.985 213 2HG1 ILE 74 1HG1 ILE 74 -5.236 -30.315 -7.048 214 1HG2 ILE 74 3HG2 ILE 74 -8.317 -33.299 -7.191 215 2HG2 ILE 74 2HG2 ILE 74 -6.720 -33.671 -7.824 216 3HG2 ILE 74 1HG2 ILE 74 -6.970 -33.490 -6.085 217 1HD1 ILE 74 2HD1 ILE 74 -5.244 -31.612 -4.948 218 2HD1 ILE 74 1HD1 ILE 74 -4.908 -33.088 -5.842 219 3HD1 ILE 74 3HD1 ILE 74 -3.725 -31.797 -5.812 220 H GLY 75 H GLY 75 -9.201 -29.360 -8.075 221 1HA GLY 75 2HA GLY 75 -11.534 -31.151 -8.655 222 2HA GLY 75 1HA GLY 75 -11.565 -29.764 -7.571 223 1HN NH2 76 1HT GLY 75 -9.838 -28.868 -10.337 224 2HN NH2 76 2HT GLY 75 -11.128 -28.138 -11.162 No H/Q in entry = 224 Start of MODEL 7 1 1H ACE 50A 1HA ACE 50A 8.100 2.127 5.798 2 2H ACE 50A 2HA ACE 50A 8.115 3.887 6.013 3 3H ACE 50A 3HA ACE 50A 7.931 3.187 4.396 4 H TYR 50 H TYR 50 6.085 4.969 5.132 5 HA TYR 50 HA TYR 50 3.789 3.814 6.509 6 1HB TYR 50 2HB TYR 50 3.967 6.332 4.756 7 2HB TYR 50 1HB TYR 50 2.621 5.915 5.789 8 HD1 TYR 50 HD1 TYR 50 3.071 5.642 8.317 9 HD2 TYR 50 HD2 TYR 50 5.890 7.486 5.695 10 HE1 TYR 50 HE1 TYR 50 4.189 6.680 10.228 11 HE2 TYR 50 HE2 TYR 50 6.996 8.510 7.627 12 HH TYR 50 HH TYR 50 6.368 7.563 10.814 13 H GLY 51 H GLY 51 4.138 1.883 4.847 14 1HA GLY 51 2HA GLY 51 1.700 1.802 3.290 15 2HA GLY 51 1HA GLY 51 3.069 2.041 2.218 16 H ASP 52 H ASP 52 3.660 0.063 4.987 17 HA ASP 52 HA ASP 52 4.015 -2.279 3.215 18 1HB ASP 52 2HB ASP 52 5.083 -3.308 5.188 19 2HB ASP 52 1HB ASP 52 5.680 -1.663 5.042 20 H THR 53 H THR 53 1.301 -1.159 3.803 21 HA THR 53 HA THR 53 -0.038 -2.846 5.580 22 HB THR 53 HB THR 53 -1.428 -1.505 3.184 23 HG1 THR 53 HG1 THR 53 -0.874 0.352 5.000 24 1HG2 THR 53 3HG2 THR 53 -1.866 -1.220 6.230 25 2HG2 THR 53 2HG2 THR 53 -2.947 -0.656 4.965 26 3HG2 THR 53 1HG2 THR 53 -2.739 -2.373 5.240 27 H TRP 54 H TRP 54 1.004 -3.077 2.576 28 HA TRP 54 HA TRP 54 -0.729 -5.027 1.613 29 1HB TRP 54 2HB TRP 54 2.200 -4.463 0.893 30 2HB TRP 54 1HB TRP 54 1.232 -5.619 -0.025 31 HD1 TRP 54 HD1 TRP 54 1.620 -1.841 0.513 32 HE1 TRP 54 HE1 TRP 54 0.090 -0.596 -1.020 33 HE3 TRP 54 HE3 TRP 54 -1.065 -5.775 -1.178 34 HZ2 TRP 54 HZ2 TRP 54 -1.991 -1.167 -2.718 35 HZ3 TRP 54 HZ3 TRP 54 -2.871 -5.366 -2.807 36 HH2 TRP 54 HH2 TRP 54 -3.345 -3.056 -3.585 37 H ALA 55 H ALA 55 1.727 -5.342 3.933 38 HA ALA 55 HA ALA 55 2.321 -8.137 3.575 39 1HB ALA 55 1HB ALA 55 2.266 -6.482 6.141 40 2HB ALA 55 3HB ALA 55 3.057 -8.042 5.960 41 3HB ALA 55 2HB ALA 55 3.657 -6.643 5.078 42 H GLY 56 H GLY 56 -0.311 -6.383 4.893 43 1HA GLY 56 2HA GLY 56 -1.547 -8.566 6.389 44 2HA GLY 56 1HA GLY 56 -2.360 -7.061 5.899 45 H VAL 57 H VAL 57 -2.036 -6.990 3.290 46 HA VAL 57 HA VAL 57 -4.047 -8.589 2.219 47 HB VAL 57 HB VAL 57 -1.638 -7.230 0.948 48 1HG1 VAL 57 2HG1 VAL 57 -4.200 -8.234 -0.371 49 2HG1 VAL 57 1HG1 VAL 57 -2.962 -7.276 -1.174 50 3HG1 VAL 57 3HG1 VAL 57 -2.594 -8.905 -0.631 51 1HG2 VAL 57 2HG2 VAL 57 -3.182 -5.707 2.168 52 2HG2 VAL 57 1HG2 VAL 57 -3.262 -5.407 0.443 53 3HG2 VAL 57 3HG2 VAL 57 -4.533 -6.322 1.234 54 H GLU 58 H GLU 58 -0.550 -9.025 1.959 55 HA GLU 58 HA GLU 58 -0.670 -11.480 0.533 56 1HB GLU 58 2HB GLU 58 1.366 -9.992 2.166 57 2HB GLU 58 1HB GLU 58 1.673 -11.708 2.104 58 1HG GLU 58 2HG GLU 58 1.224 -10.009 -0.394 59 2HG GLU 58 1HG GLU 58 2.810 -10.310 0.292 60 H ALA 59 H ALA 59 -1.350 -10.922 3.857 61 HA ALA 59 HA ALA 59 -0.878 -13.712 4.627 62 1HB ALA 59 2HB ALA 59 -2.615 -11.585 5.995 63 2HB ALA 59 1HB ALA 59 -2.131 -13.120 6.696 64 3HB ALA 59 3HB ALA 59 -0.924 -11.893 6.353 65 H ILE 60 H ILE 60 -3.350 -11.907 3.155 66 HA ILE 60 HA ILE 60 -5.466 -13.901 3.563 67 HB ILE 60 HB ILE 60 -5.535 -11.614 1.504 68 1HG1 ILE 60 2HG1 ILE 60 -6.039 -11.254 4.504 69 2HG1 ILE 60 1HG1 ILE 60 -4.616 -10.706 3.680 70 1HG2 ILE 60 2HG2 ILE 60 -7.466 -13.224 1.679 71 2HG2 ILE 60 1HG2 ILE 60 -7.665 -12.786 3.368 72 3HG2 ILE 60 3HG2 ILE 60 -7.954 -11.599 2.110 73 1HD1 ILE 60 3HD1 ILE 60 -5.967 -9.265 2.208 74 2HD1 ILE 60 2HD1 ILE 60 -7.411 -9.749 3.082 75 3HD1 ILE 60 1HD1 ILE 60 -6.130 -8.883 3.912 76 H ILE 61 H ILE 61 -3.580 -12.650 0.833 77 HA ILE 61 HA ILE 61 -4.512 -14.577 -1.060 78 HB ILE 61 HB ILE 61 -2.752 -13.775 -2.443 79 1HG1 ILE 61 2HG1 ILE 61 -0.964 -12.284 -1.371 80 2HG1 ILE 61 1HG1 ILE 61 -1.353 -13.238 0.067 81 1HG2 ILE 61 1HG2 ILE 61 -4.480 -12.090 -1.980 82 2HG2 ILE 61 3HG2 ILE 61 -3.555 -11.470 -0.634 83 3HG2 ILE 61 2HG2 ILE 61 -2.928 -11.330 -2.258 84 1HD1 ILE 61 3HD1 ILE 61 -0.949 -15.331 -1.232 85 2HD1 ILE 61 2HD1 ILE 61 -0.606 -14.349 -2.634 86 3HD1 ILE 61 1HD1 ILE 61 0.442 -14.282 -1.215 87 H ARG 62 H ARG 62 -2.059 -14.607 1.445 88 HA ARG 62 HA ARG 62 -0.621 -16.866 0.824 89 1HB ARG 62 2HB ARG 62 -1.065 -15.348 3.219 90 2HB ARG 62 1HB ARG 62 -1.378 -17.000 3.648 91 1HG ARG 62 2HG ARG 62 0.953 -16.577 4.011 92 2HG ARG 62 1HG ARG 62 0.790 -17.697 2.668 93 1HD ARG 62 2HD ARG 62 0.944 -15.532 1.156 94 2HD ARG 62 1HD ARG 62 1.551 -14.762 2.619 95 HE ARG 62 HE ARG 62 3.025 -17.127 2.346 96 1HH1 ARG 62 1HH2 ARG 62 2.504 -16.282 -0.534 97 2HH1 ARG 62 2HH2 ARG 62 3.929 -15.376 -0.902 98 1HH2 ARG 62 2HH1 ARG 62 4.775 -15.064 2.503 99 2HH2 ARG 62 1HH1 ARG 62 5.252 -14.639 0.898 100 H ILE 63 H ILE 63 -3.939 -16.744 1.894 101 HA ILE 63 HA ILE 63 -4.026 -19.759 1.831 102 HB ILE 63 HB ILE 63 -4.276 -18.850 4.063 103 1HG1 ILE 63 2HG1 ILE 63 -7.102 -19.555 3.293 104 2HG1 ILE 63 1HG1 ILE 63 -5.822 -20.689 2.962 105 1HG2 ILE 63 2HG2 ILE 63 -6.617 -17.259 2.973 106 2HG2 ILE 63 1HG2 ILE 63 -6.197 -17.435 4.670 107 3HG2 ILE 63 3HG2 ILE 63 -5.100 -16.596 3.588 108 1HD1 ILE 63 3HD1 ILE 63 -6.349 -19.463 5.692 109 2HD1 ILE 63 2HD1 ILE 63 -6.815 -21.088 5.196 110 3HD1 ILE 63 1HD1 ILE 63 -5.117 -20.658 5.306 111 H LEU 64 H LEU 64 -5.475 -16.833 0.641 112 HA LEU 64 HA LEU 64 -7.926 -17.951 -0.343 113 1HB LEU 64 2HB LEU 64 -7.643 -15.541 -0.071 114 2HB LEU 64 1HB LEU 64 -6.330 -15.521 -1.224 115 HG LEU 64 HG LEU 64 -7.847 -16.262 -3.004 116 1HD1 LEU 64 2HD1 LEU 64 -10.075 -16.148 -0.911 117 2HD1 LEU 64 1HD1 LEU 64 -10.319 -16.328 -2.638 118 3HD1 LEU 64 3HD1 LEU 64 -9.497 -17.583 -1.749 119 1HD2 LEU 64 2HD2 LEU 64 -8.888 -13.827 -1.471 120 2HD2 LEU 64 1HD2 LEU 64 -7.602 -13.815 -2.663 121 3HD2 LEU 64 3HD2 LEU 64 -9.249 -14.162 -3.156 122 H GLN 65 H GLN 65 -5.247 -16.811 -2.393 123 HA GLN 65 HA GLN 65 -6.097 -18.633 -4.411 124 1HB GLN 65 2HB GLN 65 -3.389 -17.243 -4.040 125 2HB GLN 65 1HB GLN 65 -3.849 -18.102 -5.486 126 1HG GLN 65 2HG GLN 65 -4.489 -15.988 -6.210 127 2HG GLN 65 1HG GLN 65 -5.973 -16.376 -5.358 128 1HE2 GLN 65 2HE2 GLN 65 -3.985 -13.226 -4.129 129 2HE2 GLN 65 1HE2 GLN 65 -3.871 -13.909 -5.681 130 H GLN 66 H GLN 66 -4.507 -19.385 -1.573 131 HA GLN 66 HA GLN 66 -2.938 -21.507 -2.969 132 1HB GLN 66 2HB GLN 66 -3.290 -20.699 -0.053 133 2HB GLN 66 1HB GLN 66 -2.723 -22.306 -0.409 134 1HG GLN 66 2HG GLN 66 -0.851 -20.640 -0.111 135 2HG GLN 66 1HG GLN 66 -0.776 -21.410 -1.682 136 1HE2 GLN 66 2HE2 GLN 66 -1.225 -17.422 -1.436 137 2HE2 GLN 66 1HE2 GLN 66 -0.949 -18.433 -0.086 138 H LEU 67 H LEU 67 -5.985 -21.027 -1.455 139 HA LEU 67 HA LEU 67 -6.621 -23.923 -1.421 140 1HB LEU 67 2HB LEU 67 -8.298 -21.445 -0.846 141 2HB LEU 67 1HB LEU 67 -8.852 -23.097 -0.627 142 HG LEU 67 HG LEU 67 -6.363 -21.940 0.685 143 1HD1 LEU 67 2HD1 LEU 67 -9.181 -22.408 1.853 144 2HD1 LEU 67 1HD1 LEU 67 -7.783 -21.898 2.781 145 3HD1 LEU 67 3HD1 LEU 67 -8.450 -20.838 1.561 146 1HD2 LEU 67 3HD2 LEU 67 -7.887 -24.538 1.241 147 2HD2 LEU 67 2HD2 LEU 67 -6.293 -24.435 0.523 148 3HD2 LEU 67 1HD2 LEU 67 -6.526 -23.952 2.180 149 H LEU 68 H LEU 68 -7.202 -21.073 -3.214 150 HA LEU 68 HA LEU 68 -9.029 -22.437 -5.018 151 1HB LEU 68 2HB LEU 68 -7.555 -19.758 -5.107 152 2HB LEU 68 1HB LEU 68 -8.556 -20.247 -6.451 153 HG LEU 68 HG LEU 68 -9.502 -19.846 -3.548 154 1HD1 LEU 68 2HD1 LEU 68 -8.889 -17.713 -4.725 155 2HD1 LEU 68 1HD1 LEU 68 -9.967 -18.130 -6.048 156 3HD1 LEU 68 3HD1 LEU 68 -10.612 -17.808 -4.447 157 1HD2 LEU 68 2HD2 LEU 68 -11.134 -20.340 -6.113 158 2HD2 LEU 68 1HD2 LEU 68 -10.917 -21.530 -4.844 159 3HD2 LEU 68 3HD2 LEU 68 -11.803 -20.061 -4.520 160 H PHE 69 H PHE 69 -5.592 -21.767 -5.017 161 HA PHE 69 HA PHE 69 -5.323 -22.675 -7.734 162 1HB PHE 69 2HB PHE 69 -3.286 -21.545 -6.945 163 2HB PHE 69 1HB PHE 69 -3.417 -22.251 -5.350 164 HD1 PHE 69 HD2 PHE 69 -2.744 -23.290 -8.887 165 HD2 PHE 69 HD1 PHE 69 -2.049 -24.042 -4.750 166 HE1 PHE 69 HE2 PHE 69 -1.129 -25.031 -9.472 167 HE2 PHE 69 HE1 PHE 69 -0.437 -25.786 -5.341 168 HZ PHE 69 HZ PHE 69 0.037 -26.289 -7.706 169 H ILE 70 H ILE 70 -5.466 -24.240 -4.601 170 HA ILE 70 HA ILE 70 -4.744 -26.705 -5.951 171 HB ILE 70 HB ILE 70 -5.197 -27.791 -3.791 172 1HG1 ILE 70 2HG1 ILE 70 -5.401 -25.992 -1.863 173 2HG1 ILE 70 1HG1 ILE 70 -6.207 -25.105 -3.132 174 1HG2 ILE 70 3HG2 ILE 70 -2.972 -26.880 -4.303 175 2HG2 ILE 70 2HG2 ILE 70 -3.447 -25.311 -3.676 176 3HG2 ILE 70 1HG2 ILE 70 -3.304 -26.680 -2.593 177 1HD1 ILE 70 3HD1 ILE 70 -7.809 -26.982 -3.467 178 2HD1 ILE 70 2HD1 ILE 70 -6.961 -27.902 -2.242 179 3HD1 ILE 70 1HD1 ILE 70 -7.826 -26.427 -1.812 180 H HIS 71 H HIS 71 -7.634 -25.010 -5.044 181 HA HIS 71 HA HIS 71 -9.309 -27.315 -5.496 182 1HB HIS 71 2HB HIS 71 -10.020 -25.184 -4.257 183 2HB HIS 71 1HB HIS 71 -10.036 -24.371 -5.822 184 HD1 HIS 71 HD1 HIS 71 -11.974 -26.811 -3.807 185 HD2 HIS 71 HD2 HIS 71 -11.972 -25.124 -7.598 186 HE1 HIS 71 HE1 HIS 71 -14.166 -27.309 -4.911 187 H PHE 72 H PHE 72 -8.102 -24.783 -7.340 188 HA PHE 72 HA PHE 72 -9.469 -25.542 -9.834 189 1HB PHE 72 2HB PHE 72 -7.621 -23.333 -9.027 190 2HB PHE 72 1HB PHE 72 -7.427 -23.786 -10.663 191 HD1 PHE 72 HD1 PHE 72 -9.724 -22.438 -8.147 192 HD2 PHE 72 HD2 PHE 72 -9.408 -23.586 -12.240 193 HE1 PHE 72 HE1 PHE 72 -11.829 -21.253 -8.648 194 HE2 PHE 72 HE2 PHE 72 -11.500 -22.412 -12.732 195 HZ PHE 72 HZ PHE 72 -12.718 -21.240 -10.945 196 H ARG 73 H ARG 73 -6.185 -25.892 -8.646 197 HA ARG 73 HA ARG 73 -5.194 -27.064 -11.074 198 1HB ARG 73 2HB ARG 73 -3.712 -26.208 -9.209 199 2HB ARG 73 1HB ARG 73 -4.221 -27.559 -8.208 200 1HG ARG 73 2HG ARG 73 -2.104 -28.114 -9.171 201 2HG ARG 73 1HG ARG 73 -3.296 -29.119 -9.974 202 1HD ARG 73 2HD ARG 73 -3.336 -27.351 -11.878 203 2HD ARG 73 1HD ARG 73 -1.991 -26.567 -11.066 204 HE ARG 73 HE ARG 73 -1.711 -28.675 -12.864 205 1HH1 ARG 73 1HH2 ARG 73 0.222 -27.140 -10.821 206 2HH1 ARG 73 2HH2 ARG 73 1.172 -28.488 -10.305 207 1HH2 ARG 73 2HH1 ARG 73 -1.073 -30.817 -11.706 208 2HH2 ARG 73 1HH1 ARG 73 0.410 -30.663 -10.835 209 H ILE 74 H ILE 74 -6.717 -28.456 -8.176 210 HA ILE 74 HA ILE 74 -6.522 -31.148 -9.329 211 HB ILE 74 HB ILE 74 -7.870 -30.165 -6.766 212 1HG1 ILE 74 2HG1 ILE 74 -5.041 -31.204 -7.318 213 2HG1 ILE 74 1HG1 ILE 74 -5.447 -29.590 -6.817 214 1HG2 ILE 74 1HG2 ILE 74 -8.609 -32.423 -7.525 215 2HG2 ILE 74 3HG2 ILE 74 -6.930 -32.933 -7.630 216 3HG2 ILE 74 2HG2 ILE 74 -7.645 -32.538 -6.069 217 1HD1 ILE 74 2HD1 ILE 74 -6.312 -30.420 -4.637 218 2HD1 ILE 74 1HD1 ILE 74 -5.872 -32.062 -5.081 219 3HD1 ILE 74 3HD1 ILE 74 -4.628 -30.848 -4.878 220 H GLY 75 H GLY 75 -9.118 -28.830 -8.587 221 1HA GLY 75 2HA GLY 75 -11.030 -30.562 -10.121 222 2HA GLY 75 1HA GLY 75 -11.493 -29.418 -8.876 223 1HN NH2 76 1HT GLY 75 -9.132 -28.220 -11.153 224 2HN NH2 76 2HT GLY 75 -10.233 -27.278 -12.029 No H/Q in entry = 224 Start of MODEL 8 1 1H ACE 50A 1HA ACE 50A 8.912 0.044 6.280 2 2H ACE 50A 2HA ACE 50A 10.079 1.368 6.414 3 3H ACE 50A 3HA ACE 50A 9.822 0.570 4.865 4 H TYR 50 H TYR 50 7.737 1.994 7.337 5 HA TYR 50 HA TYR 50 5.828 3.333 7.171 6 1HB TYR 50 2HB TYR 50 7.831 4.927 6.793 7 2HB TYR 50 1HB TYR 50 7.486 4.789 5.074 8 HD1 TYR 50 HD2 TYR 50 5.851 5.657 8.330 9 HD2 TYR 50 HD1 TYR 50 5.818 6.180 4.102 10 HE1 TYR 50 HE2 TYR 50 4.087 7.342 8.544 11 HE2 TYR 50 HE1 TYR 50 4.059 7.864 4.327 12 HH TYR 50 HH TYR 50 3.262 9.468 6.165 13 H GLY 51 H GLY 51 5.093 1.254 5.962 14 1HA GLY 51 2HA GLY 51 2.962 1.578 4.354 15 2HA GLY 51 1HA GLY 51 4.221 1.848 3.162 16 H ASP 52 H ASP 52 4.684 -0.489 5.670 17 HA ASP 52 HA ASP 52 4.827 -2.652 3.653 18 1HB ASP 52 2HB ASP 52 5.864 -3.964 5.512 19 2HB ASP 52 1HB ASP 52 6.671 -2.416 5.369 20 H THR 53 H THR 53 2.341 -1.756 3.774 21 HA THR 53 HA THR 53 0.791 -3.209 5.728 22 HB THR 53 HB THR 53 -1.128 -2.054 4.282 23 HG1 THR 53 HG1 THR 53 -0.273 -1.449 2.397 24 1HG2 THR 53 3HG2 THR 53 1.198 -0.192 5.100 25 2HG2 THR 53 2HG2 THR 53 -0.480 0.280 4.909 26 3HG2 THR 53 1HG2 THR 53 -0.008 -0.759 6.242 27 H TRP 54 H TRP 54 1.565 -3.394 2.626 28 HA TRP 54 HA TRP 54 -0.261 -5.260 1.729 29 1HB TRP 54 2HB TRP 54 2.689 -4.937 0.916 30 2HB TRP 54 1HB TRP 54 1.540 -5.885 -0.028 31 HD1 TRP 54 HD1 TRP 54 2.464 -2.233 0.676 32 HE1 TRP 54 HE1 TRP 54 0.977 -0.709 -0.651 33 HE3 TRP 54 HE3 TRP 54 -0.863 -5.669 -0.931 34 HZ2 TRP 54 HZ2 TRP 54 -1.297 -0.901 -2.164 35 HZ3 TRP 54 HZ3 TRP 54 -2.744 -4.931 -2.357 36 HH2 TRP 54 HH2 TRP 54 -2.959 -2.546 -2.974 37 H ALA 55 H ALA 55 2.173 -5.891 3.939 38 HA ALA 55 HA ALA 55 2.535 -8.715 3.464 39 1HB ALA 55 2HB ALA 55 4.044 -7.367 5.000 40 2HB ALA 55 1HB ALA 55 2.697 -7.149 6.107 41 3HB ALA 55 3HB ALA 55 3.363 -8.749 5.841 42 H GLY 56 H GLY 56 0.142 -6.799 5.024 43 1HA GLY 56 2HA GLY 56 -1.251 -8.946 6.419 44 2HA GLY 56 1HA GLY 56 -1.935 -7.346 6.042 45 H VAL 57 H VAL 57 -1.740 -7.152 3.445 46 HA VAL 57 HA VAL 57 -3.905 -8.508 2.374 47 HB VAL 57 HB VAL 57 -1.409 -7.303 1.097 48 1HG1 VAL 57 1HG1 VAL 57 -4.088 -7.962 -0.222 49 2HG1 VAL 57 3HG1 VAL 57 -2.769 -7.089 -0.994 50 3HG1 VAL 57 2HG1 VAL 57 -2.565 -8.774 -0.557 51 1HG2 VAL 57 2HG2 VAL 57 -2.741 -5.699 2.439 52 2HG2 VAL 57 1HG2 VAL 57 -2.850 -5.302 0.737 53 3HG2 VAL 57 3HG2 VAL 57 -4.184 -6.116 1.537 54 H GLU 58 H GLU 58 -0.465 -9.261 1.909 55 HA GLU 58 HA GLU 58 -0.823 -11.634 0.403 56 1HB GLU 58 2HB GLU 58 1.325 -10.322 2.043 57 2HB GLU 58 1HB GLU 58 1.491 -12.052 2.055 58 1HG GLU 58 2HG GLU 58 1.070 -10.787 -0.635 59 2HG GLU 58 1HG GLU 58 2.604 -10.468 0.152 60 H ALA 59 H ALA 59 -1.327 -11.197 3.778 61 HA ALA 59 HA ALA 59 -1.134 -14.045 4.395 62 1HB ALA 59 2HB ALA 59 -0.989 -12.283 6.188 63 2HB ALA 59 1HB ALA 59 -2.656 -11.831 5.873 64 3HB ALA 59 3HB ALA 59 -2.287 -13.419 6.522 65 H ILE 60 H ILE 60 -3.475 -11.970 3.074 66 HA ILE 60 HA ILE 60 -5.722 -13.824 3.447 67 HB ILE 60 HB ILE 60 -5.684 -11.478 1.487 68 1HG1 ILE 60 2HG1 ILE 60 -6.136 -11.129 4.495 69 2HG1 ILE 60 1HG1 ILE 60 -4.633 -10.729 3.727 70 1HG2 ILE 60 2HG2 ILE 60 -7.713 -12.940 1.644 71 2HG2 ILE 60 1HG2 ILE 60 -7.836 -12.594 3.362 72 3HG2 ILE 60 3HG2 ILE 60 -8.074 -11.315 2.186 73 1HD1 ILE 60 3HD1 ILE 60 -5.795 -9.193 2.201 74 2HD1 ILE 60 2HD1 ILE 60 -7.296 -9.497 3.061 75 3HD1 ILE 60 1HD1 ILE 60 -5.936 -8.760 3.898 76 H ILE 61 H ILE 61 -3.837 -12.595 0.720 77 HA ILE 61 HA ILE 61 -5.024 -14.329 -1.233 78 HB ILE 61 HB ILE 61 -3.280 -13.460 -2.655 79 1HG1 ILE 61 2HG1 ILE 61 -1.337 -12.216 -1.505 80 2HG1 ILE 61 1HG1 ILE 61 -1.692 -13.360 -0.207 81 1HG2 ILE 61 2HG2 ILE 61 -4.838 -11.731 -1.968 82 2HG2 ILE 61 1HG2 ILE 61 -3.817 -11.304 -0.609 83 3HG2 ILE 61 3HG2 ILE 61 -3.237 -11.080 -2.242 84 1HD1 ILE 61 2HD1 ILE 61 -1.595 -15.234 -1.853 85 2HD1 ILE 61 1HD1 ILE 61 -1.254 -14.056 -3.103 86 3HD1 ILE 61 3HD1 ILE 61 -0.103 -14.335 -1.806 87 H ARG 62 H ARG 62 -2.381 -14.737 1.080 88 HA ARG 62 HA ARG 62 -1.227 -17.136 0.147 89 1HB ARG 62 2HB ARG 62 -0.287 -15.833 1.851 90 2HB ARG 62 1HB ARG 62 -1.657 -16.084 2.914 91 1HG ARG 62 2HG ARG 62 -0.942 -18.148 3.529 92 2HG ARG 62 1HG ARG 62 -0.491 -18.608 1.895 93 1HD ARG 62 2HD ARG 62 1.181 -16.593 3.323 94 2HD ARG 62 1HD ARG 62 1.382 -18.323 3.665 95 HE ARG 62 HE ARG 62 1.730 -18.572 1.158 96 1HH1 ARG 62 1HH2 ARG 62 1.306 -15.854 0.260 97 2HH1 ARG 62 2HH2 ARG 62 2.882 -15.165 0.226 98 1HH2 ARG 62 2HH1 ARG 62 4.195 -17.652 2.333 99 2HH2 ARG 62 1HH1 ARG 62 4.580 -16.205 1.467 100 H ILE 63 H ILE 63 -4.421 -16.560 1.454 101 HA ILE 63 HA ILE 63 -4.842 -19.497 1.737 102 HB ILE 63 HB ILE 63 -5.875 -17.074 3.206 103 1HG1 ILE 63 2HG1 ILE 63 -5.467 -18.987 5.074 104 2HG1 ILE 63 1HG1 ILE 63 -4.425 -19.636 3.844 105 1HG2 ILE 63 3HG2 ILE 63 -7.944 -18.238 2.592 106 2HG2 ILE 63 2HG2 ILE 63 -7.291 -19.736 3.246 107 3HG2 ILE 63 1HG2 ILE 63 -7.612 -18.374 4.304 108 1HD1 ILE 63 1HD1 ILE 63 -3.209 -17.440 3.732 109 2HD1 ILE 63 3HD1 ILE 63 -4.249 -16.851 5.018 110 3HD1 ILE 63 2HD1 ILE 63 -3.145 -18.174 5.323 111 H LEU 64 H LEU 64 -6.459 -16.566 0.795 112 HA LEU 64 HA LEU 64 -8.824 -17.433 -0.305 113 1HB LEU 64 2HB LEU 64 -8.234 -15.070 0.062 114 2HB LEU 64 1HB LEU 64 -6.939 -15.159 -1.097 115 HG LEU 64 HG LEU 64 -8.722 -15.639 -2.858 116 1HD1 LEU 64 2HD1 LEU 64 -10.578 -14.686 -0.618 117 2HD1 LEU 64 1HD1 LEU 64 -11.053 -14.925 -2.289 118 3HD1 LEU 64 3HD1 LEU 64 -10.573 -16.297 -1.314 119 1HD2 LEU 64 1HD2 LEU 64 -7.662 -13.412 -2.642 120 2HD2 LEU 64 3HD2 LEU 64 -9.353 -13.243 -3.073 121 3HD2 LEU 64 2HD2 LEU 64 -8.836 -12.959 -1.421 122 H GLN 65 H GLN 65 -6.415 -16.370 -2.596 123 HA GLN 65 HA GLN 65 -7.403 -18.435 -4.390 124 1HB GLN 65 2HB GLN 65 -4.934 -16.660 -4.774 125 2HB GLN 65 1HB GLN 65 -5.855 -17.440 -6.022 126 1HG GLN 65 2HG GLN 65 -7.674 -15.906 -5.898 127 2HG GLN 65 1HG GLN 65 -7.189 -15.270 -4.337 128 1HE2 GLN 65 2HE2 GLN 65 -4.295 -13.608 -5.924 129 2HE2 GLN 65 1HE2 GLN 65 -4.500 -14.749 -4.679 130 H GLN 66 H GLN 66 -5.393 -18.684 -1.804 131 HA GLN 66 HA GLN 66 -3.456 -20.340 -3.381 132 1HB GLN 66 2HB GLN 66 -2.833 -19.056 -1.241 133 2HB GLN 66 1HB GLN 66 -3.729 -20.304 -0.396 134 1HG GLN 66 2HG GLN 66 -2.279 -22.044 -0.980 135 2HG GLN 66 1HG GLN 66 -1.658 -21.234 -2.406 136 1HE2 GLN 66 2HE2 GLN 66 0.444 -19.074 -0.365 137 2HE2 GLN 66 1HE2 GLN 66 -0.718 -18.884 -1.596 138 H LEU 67 H LEU 67 -6.298 -20.639 -1.489 139 HA LEU 67 HA LEU 67 -6.090 -23.589 -1.350 140 1HB LEU 67 2HB LEU 67 -8.281 -21.630 -0.554 141 2HB LEU 67 1HB LEU 67 -8.344 -23.358 -0.251 142 HG LEU 67 HG LEU 67 -6.154 -21.470 0.765 143 1HD1 LEU 67 3HD1 LEU 67 -8.370 -21.153 1.909 144 2HD1 LEU 67 2HD1 LEU 67 -8.439 -22.871 2.264 145 3HD1 LEU 67 1HD1 LEU 67 -7.203 -21.874 3.004 146 1HD2 LEU 67 3HD2 LEU 67 -6.644 -24.429 1.400 147 2HD2 LEU 67 2HD2 LEU 67 -5.282 -23.804 0.491 148 3HD2 LEU 67 1HD2 LEU 67 -5.447 -23.417 2.180 149 H LEU 68 H LEU 68 -7.567 -21.066 -3.111 150 HA LEU 68 HA LEU 68 -9.223 -22.884 -4.652 151 1HB LEU 68 2HB LEU 68 -8.340 -19.988 -5.164 152 2HB LEU 68 1HB LEU 68 -9.569 -20.773 -6.104 153 HG LEU 68 HG LEU 68 -9.804 -20.330 -3.077 154 1HD1 LEU 68 1HD1 LEU 68 -11.067 -18.745 -5.370 155 2HD1 LEU 68 3HD1 LEU 68 -11.402 -18.514 -3.665 156 3HD1 LEU 68 2HD1 LEU 68 -9.810 -18.154 -4.295 157 1HD2 LEU 68 2HD2 LEU 68 -11.889 -21.147 -5.165 158 2HD2 LEU 68 1HD2 LEU 68 -11.193 -22.226 -3.966 159 3HD2 LEU 68 3HD2 LEU 68 -12.196 -20.887 -3.457 160 H PHE 69 H PHE 69 -6.065 -21.366 -5.136 161 HA PHE 69 HA PHE 69 -5.886 -22.394 -7.791 162 1HB PHE 69 2HB PHE 69 -4.152 -20.718 -7.280 163 2HB PHE 69 1HB PHE 69 -3.908 -21.365 -5.673 164 HD1 PHE 69 HD2 PHE 69 -3.440 -22.382 -9.246 165 HD2 PHE 69 HD1 PHE 69 -2.040 -22.683 -5.234 166 HE1 PHE 69 HE2 PHE 69 -1.508 -23.682 -10.020 167 HE2 PHE 69 HE1 PHE 69 -0.112 -23.985 -6.012 168 HZ PHE 69 HZ PHE 69 0.163 -24.486 -8.399 169 H ILE 70 H ILE 70 -5.325 -23.774 -4.621 170 HA ILE 70 HA ILE 70 -4.151 -26.033 -6.018 171 HB ILE 70 HB ILE 70 -4.004 -27.083 -3.815 172 1HG1 ILE 70 2HG1 ILE 70 -4.390 -25.253 -1.906 173 2HG1 ILE 70 1HG1 ILE 70 -5.599 -24.728 -3.050 174 1HG2 ILE 70 2HG2 ILE 70 -2.165 -25.705 -4.647 175 2HG2 ILE 70 1HG2 ILE 70 -2.919 -24.259 -3.990 176 3HG2 ILE 70 3HG2 ILE 70 -2.301 -25.492 -2.908 177 1HD1 ILE 70 1HD1 ILE 70 -6.610 -26.990 -3.075 178 2HD1 ILE 70 3HD1 ILE 70 -5.359 -27.536 -1.973 179 3HD1 ILE 70 2HD1 ILE 70 -6.538 -26.328 -1.454 180 H HIS 71 H HIS 71 -7.211 -25.075 -4.778 181 HA HIS 71 HA HIS 71 -8.281 -27.779 -4.855 182 1HB HIS 71 2HB HIS 71 -9.386 -25.635 -3.757 183 2HB HIS 71 1HB HIS 71 -9.965 -25.268 -5.377 184 HD1 HIS 71 HD1 HIS 71 -11.946 -25.888 -3.148 185 HD2 HIS 71 HD2 HIS 71 -10.447 -28.756 -5.746 186 HE1 HIS 71 HE1 HIS 71 -13.523 -27.813 -3.239 187 H PHE 72 H PHE 72 -8.053 -25.155 -6.934 188 HA PHE 72 HA PHE 72 -9.331 -26.369 -9.256 189 1HB PHE 72 2HB PHE 72 -7.939 -23.768 -8.706 190 2HB PHE 72 1HB PHE 72 -7.917 -24.237 -10.358 191 HD1 PHE 72 HD2 PHE 72 -10.093 -23.489 -7.455 192 HD2 PHE 72 HD1 PHE 72 -10.021 -24.360 -11.626 193 HE1 PHE 72 HE2 PHE 72 -12.452 -22.818 -7.636 194 HE2 PHE 72 HE1 PHE 72 -12.372 -23.697 -11.810 195 HZ PHE 72 HZ PHE 72 -13.597 -22.924 -9.820 196 H ARG 73 H ARG 73 -5.947 -25.714 -8.524 197 HA ARG 73 HA ARG 73 -4.851 -26.729 -10.916 198 1HB ARG 73 2HB ARG 73 -3.430 -25.609 -9.196 199 2HB ARG 73 1HB ARG 73 -3.689 -26.942 -8.084 200 1HG ARG 73 2HG ARG 73 -1.493 -27.176 -9.142 201 2HG ARG 73 1HG ARG 73 -2.512 -28.476 -9.711 202 1HD ARG 73 2HD ARG 73 -3.015 -26.941 -11.778 203 2HD ARG 73 1HD ARG 73 -1.684 -25.952 -11.196 204 HE ARG 73 HE ARG 73 -0.281 -28.077 -11.349 205 1HH1 ARG 73 2HH1 ARG 73 -3.090 -29.296 -12.251 206 2HH1 ARG 73 1HH1 ARG 73 -2.702 -29.649 -13.904 207 1HH2 ARG 73 1HH2 ARG 73 0.222 -27.715 -13.841 208 2HH2 ARG 73 2HH2 ARG 73 -0.786 -28.709 -14.830 209 H ILE 74 H ILE 74 -5.863 -28.444 -8.016 210 HA ILE 74 HA ILE 74 -5.051 -31.034 -9.078 211 HB ILE 74 HB ILE 74 -6.820 -30.262 -6.696 212 1HG1 ILE 74 2HG1 ILE 74 -3.828 -30.854 -6.952 213 2HG1 ILE 74 1HG1 ILE 74 -4.515 -29.305 -6.584 214 1HG2 ILE 74 1HG2 ILE 74 -7.122 -32.636 -7.439 215 2HG2 ILE 74 3HG2 ILE 74 -5.390 -32.888 -7.335 216 3HG2 ILE 74 2HG2 ILE 74 -6.329 -32.567 -5.882 217 1HD1 ILE 74 3HD1 ILE 74 -5.473 -30.187 -4.465 218 2HD1 ILE 74 2HD1 ILE 74 -4.709 -31.743 -4.776 219 3HD1 ILE 74 1HD1 ILE 74 -3.723 -30.321 -4.509 220 H GLY 75 H GLY 75 -8.068 -29.239 -8.701 221 1HA GLY 75 2HA GLY 75 -9.848 -29.376 -10.354 222 2HA GLY 75 1HA GLY 75 -9.305 -31.000 -10.779 223 1HN NH2 76 1HT GLY 75 -10.000 -29.638 -7.548 224 2HN NH2 76 2HT GLY 75 -11.226 -30.774 -7.178 No H/Q in entry = 224 Start of MODEL 9 1 1H ACE 50A 1HA ACE 50A 1.067 2.347 5.794 2 2H ACE 50A 2HA ACE 50A 0.426 3.455 4.582 3 3H ACE 50A 3HA ACE 50A 1.393 4.080 5.923 4 H TYR 50 H TYR 50 3.554 2.494 5.992 5 HA TYR 50 HA TYR 50 5.005 3.293 3.573 6 1HB TYR 50 2HB TYR 50 5.941 3.352 5.992 7 2HB TYR 50 1HB TYR 50 6.009 1.598 5.910 8 HD1 TYR 50 HD2 TYR 50 7.279 4.697 4.281 9 HD2 TYR 50 HD1 TYR 50 7.839 0.507 4.806 10 HE1 TYR 50 HE2 TYR 50 9.465 4.844 3.180 11 HE2 TYR 50 HE1 TYR 50 10.019 0.664 3.712 12 HH TYR 50 HH TYR 50 11.239 2.111 2.188 13 H GLY 51 H GLY 51 3.255 1.792 2.531 14 1HA GLY 51 2HA GLY 51 2.717 -0.120 1.311 15 2HA GLY 51 1HA GLY 51 4.448 -0.238 1.080 16 H ASP 52 H ASP 52 3.864 -0.679 4.334 17 HA ASP 52 HA ASP 52 4.426 -3.536 4.113 18 1HB ASP 52 2HB ASP 52 3.827 -1.832 6.582 19 2HB ASP 52 1HB ASP 52 4.507 -3.449 6.604 20 H THR 53 H THR 53 1.724 -1.710 3.809 21 HA THR 53 HA THR 53 -0.142 -3.065 5.343 22 HB THR 53 HB THR 53 -1.720 -2.001 3.411 23 HG1 THR 53 HG1 THR 53 -0.458 -1.703 1.711 24 1HG2 THR 53 3HG2 THR 53 -0.956 -0.559 5.449 25 2HG2 THR 53 2HG2 THR 53 0.467 -0.122 4.521 26 3HG2 THR 53 1HG2 THR 53 -1.126 0.353 3.959 27 H TRP 54 H TRP 54 1.169 -3.370 2.443 28 HA TRP 54 HA TRP 54 -0.373 -5.417 1.419 29 1HB TRP 54 2HB TRP 54 2.568 -4.716 0.865 30 2HB TRP 54 1HB TRP 54 1.671 -5.858 -0.138 31 HD1 TRP 54 HD1 TRP 54 2.012 -2.104 0.466 32 HE1 TRP 54 HE1 TRP 54 0.489 -0.808 -1.038 33 HE3 TRP 54 HE3 TRP 54 -0.682 -5.970 -1.302 34 HZ2 TRP 54 HZ2 TRP 54 -1.594 -1.327 -2.740 35 HZ3 TRP 54 HZ3 TRP 54 -2.503 -5.513 -2.918 36 HH2 TRP 54 HH2 TRP 54 -2.956 -3.187 -3.638 37 H ALA 55 H ALA 55 1.901 -5.560 3.905 38 HA ALA 55 HA ALA 55 2.659 -8.352 3.694 39 1HB ALA 55 1HB ALA 55 3.910 -6.692 5.155 40 2HB ALA 55 3HB ALA 55 2.491 -6.555 6.183 41 3HB ALA 55 2HB ALA 55 3.359 -8.075 6.087 42 H GLY 56 H GLY 56 0.003 -6.580 5.010 43 1HA GLY 56 2HA GLY 56 -1.235 -8.824 6.422 44 2HA GLY 56 1HA GLY 56 -2.000 -7.250 6.078 45 H VAL 57 H VAL 57 -1.555 -7.067 3.376 46 HA VAL 57 HA VAL 57 -3.713 -8.444 2.279 47 HB VAL 57 HB VAL 57 -1.185 -7.317 1.009 48 1HG1 VAL 57 2HG1 VAL 57 -3.836 -8.026 -0.307 49 2HG1 VAL 57 1HG1 VAL 57 -2.505 -7.201 -1.102 50 3HG1 VAL 57 3HG1 VAL 57 -2.311 -8.860 -0.568 51 1HG2 VAL 57 2HG2 VAL 57 -2.582 -5.642 2.267 52 2HG2 VAL 57 1HG2 VAL 57 -2.639 -5.314 0.546 53 3HG2 VAL 57 3HG2 VAL 57 -3.986 -6.111 1.334 54 H GLU 58 H GLU 58 -0.249 -9.343 2.211 55 HA GLU 58 HA GLU 58 -0.720 -11.697 0.660 56 1HB GLU 58 2HB GLU 58 1.489 -10.744 2.432 57 2HB GLU 58 1HB GLU 58 1.383 -12.487 2.342 58 1HG GLU 58 2HG GLU 58 1.184 -11.940 -0.312 59 2HG GLU 58 1HG GLU 58 2.062 -10.505 0.198 60 H ALA 59 H ALA 59 -1.403 -11.091 3.974 61 HA ALA 59 HA ALA 59 -1.438 -13.911 4.711 62 1HB ALA 59 2HB ALA 59 -1.312 -12.048 6.433 63 2HB ALA 59 1HB ALA 59 -2.917 -11.515 5.970 64 3HB ALA 59 3HB ALA 59 -2.707 -13.077 6.742 65 H ILE 60 H ILE 60 -3.390 -11.996 2.848 66 HA ILE 60 HA ILE 60 -5.820 -13.653 3.178 67 HB ILE 60 HB ILE 60 -5.356 -11.409 1.133 68 1HG1 ILE 60 2HG1 ILE 60 -6.285 -10.976 4.021 69 2HG1 ILE 60 1HG1 ILE 60 -4.660 -10.623 3.489 70 1HG2 ILE 60 1HG2 ILE 60 -7.448 -12.781 0.981 71 2HG2 ILE 60 3HG2 ILE 60 -7.842 -12.354 2.638 72 3HG2 ILE 60 2HG2 ILE 60 -7.810 -11.118 1.393 73 1HD1 ILE 60 2HD1 ILE 60 -5.547 -9.042 1.787 74 2HD1 ILE 60 1HD1 ILE 60 -7.164 -9.307 2.410 75 3HD1 ILE 60 3HD1 ILE 60 -5.932 -8.594 3.439 76 H ILE 61 H ILE 61 -3.668 -12.624 0.577 77 HA ILE 61 HA ILE 61 -4.558 -14.468 -1.405 78 HB ILE 61 HB ILE 61 -2.619 -13.769 -2.600 79 1HG1 ILE 61 2HG1 ILE 61 -0.849 -12.426 -1.284 80 2HG1 ILE 61 1HG1 ILE 61 -1.435 -13.419 0.053 81 1HG2 ILE 61 1HG2 ILE 61 -4.243 -11.949 -2.267 82 2HG2 ILE 61 3HG2 ILE 61 -3.404 -11.433 -0.820 83 3HG2 ILE 61 2HG2 ILE 61 -2.611 -11.337 -2.374 84 1HD1 ILE 61 3HD1 ILE 61 -1.038 -15.477 -1.316 85 2HD1 ILE 61 2HD1 ILE 61 -0.497 -14.447 -2.617 86 3HD1 ILE 61 1HD1 ILE 61 0.408 -14.519 -1.098 87 H ARG 62 H ARG 62 -2.200 -14.812 1.261 88 HA ARG 62 HA ARG 62 -1.188 -17.305 0.362 89 1HB ARG 62 2HB ARG 62 -1.280 -15.955 3.029 90 2HB ARG 62 1HB ARG 62 -0.697 -17.607 2.888 91 1HG ARG 62 2HG ARG 62 0.781 -16.790 0.928 92 2HG ARG 62 1HG ARG 62 0.386 -15.162 1.412 93 1HD ARG 62 2HD ARG 62 1.362 -15.521 3.580 94 2HD ARG 62 1HD ARG 62 1.569 -17.250 3.241 95 HE ARG 62 HE ARG 62 2.888 -15.206 1.512 96 1HH1 ARG 62 2HH1 ARG 62 3.706 -17.653 0.587 97 2HH1 ARG 62 1HH1 ARG 62 5.025 -18.175 1.578 98 1HH2 ARG 62 1HH2 ARG 62 4.211 -15.910 4.132 99 2HH2 ARG 62 2HH2 ARG 62 5.324 -17.151 3.669 100 H ILE 63 H ILE 63 -4.304 -16.565 1.634 101 HA ILE 63 HA ILE 63 -4.741 -19.498 1.900 102 HB ILE 63 HB ILE 63 -4.402 -18.354 4.097 103 1HG1 ILE 63 2HG1 ILE 63 -7.320 -19.072 3.874 104 2HG1 ILE 63 1HG1 ILE 63 -6.084 -20.243 3.500 105 1HG2 ILE 63 3HG2 ILE 63 -5.334 -16.139 3.512 106 2HG2 ILE 63 2HG2 ILE 63 -6.941 -16.849 3.361 107 3HG2 ILE 63 1HG2 ILE 63 -6.135 -16.809 4.925 108 1HD1 ILE 63 3HD1 ILE 63 -6.249 -18.712 6.101 109 2HD1 ILE 63 2HD1 ILE 63 -6.742 -20.389 5.859 110 3HD1 ILE 63 1HD1 ILE 63 -5.050 -19.939 5.692 111 H LEU 64 H LEU 64 -5.466 -16.943 0.181 112 HA LEU 64 HA LEU 64 -8.329 -17.654 -0.239 113 1HB LEU 64 2HB LEU 64 -7.829 -15.254 0.105 114 2HB LEU 64 1HB LEU 64 -6.598 -15.283 -1.128 115 HG LEU 64 HG LEU 64 -8.317 -15.853 -2.815 116 1HD1 LEU 64 3HD1 LEU 64 -10.320 -15.406 -0.549 117 2HD1 LEU 64 2HD1 LEU 64 -10.746 -15.607 -2.238 118 3HD1 LEU 64 1HD1 LEU 64 -10.043 -16.941 -1.354 119 1HD2 LEU 64 3HD2 LEU 64 -8.924 -13.337 -1.203 120 2HD2 LEU 64 2HD2 LEU 64 -7.721 -13.472 -2.471 121 3HD2 LEU 64 1HD2 LEU 64 -9.422 -13.603 -2.864 122 H GLN 65 H GLN 65 -6.134 -16.406 -2.707 123 HA GLN 65 HA GLN 65 -6.976 -18.514 -4.412 124 1HB GLN 65 2HB GLN 65 -5.292 -17.682 -5.997 125 2HB GLN 65 1HB GLN 65 -6.196 -16.354 -5.331 126 1HG GLN 65 2HG GLN 65 -4.321 -15.744 -3.861 127 2HG GLN 65 1HG GLN 65 -3.409 -17.163 -4.374 128 1HE2 GLN 65 2HE2 GLN 65 -2.061 -14.776 -6.701 129 2HE2 GLN 65 1HE2 GLN 65 -1.749 -15.453 -5.177 130 H GLN 66 H GLN 66 -4.893 -18.784 -1.820 131 HA GLN 66 HA GLN 66 -3.052 -20.640 -3.211 132 1HB GLN 66 2HB GLN 66 -3.366 -19.643 -0.403 133 2HB GLN 66 1HB GLN 66 -2.699 -21.244 -0.525 134 1HG GLN 66 2HG GLN 66 -1.051 -20.177 -2.308 135 2HG GLN 66 1HG GLN 66 -1.573 -18.635 -1.638 136 1HE2 GLN 66 2HE2 GLN 66 1.042 -19.122 0.758 137 2HE2 GLN 66 1HE2 GLN 66 0.496 -18.152 -0.528 138 H LEU 67 H LEU 67 -6.038 -20.675 -1.510 139 HA LEU 67 HA LEU 67 -6.093 -23.618 -1.292 140 1HB LEU 67 2HB LEU 67 -8.270 -21.553 -0.761 141 2HB LEU 67 1HB LEU 67 -8.312 -23.241 -0.319 142 HG LEU 67 HG LEU 67 -6.376 -21.148 0.770 143 1HD1 LEU 67 2HD1 LEU 67 -8.674 -22.688 2.084 144 2HD1 LEU 67 1HD1 LEU 67 -7.615 -21.559 2.900 145 3HD1 LEU 67 3HD1 LEU 67 -8.692 -20.986 1.656 146 1HD2 LEU 67 3HD2 LEU 67 -6.625 -24.111 1.502 147 2HD2 LEU 67 2HD2 LEU 67 -5.265 -23.398 0.650 148 3HD2 LEU 67 1HD2 LEU 67 -5.589 -22.943 2.303 149 H LEU 68 H LEU 68 -7.398 -21.024 -3.090 150 HA LEU 68 HA LEU 68 -9.113 -22.705 -4.679 151 1HB LEU 68 2HB LEU 68 -7.940 -19.936 -5.213 152 2HB LEU 68 1HB LEU 68 -9.244 -20.589 -6.159 153 HG LEU 68 HG LEU 68 -9.421 -19.931 -3.162 154 1HD1 LEU 68 2HD1 LEU 68 -9.311 -17.911 -4.641 155 2HD1 LEU 68 1HD1 LEU 68 -10.637 -18.546 -5.601 156 3HD1 LEU 68 3HD1 LEU 68 -10.900 -18.089 -3.929 157 1HD2 LEU 68 2HD2 LEU 68 -11.619 -20.800 -5.114 158 2HD2 LEU 68 1HD2 LEU 68 -10.964 -21.807 -3.835 159 3HD2 LEU 68 3HD2 LEU 68 -11.847 -20.354 -3.431 160 H PHE 69 H PHE 69 -5.853 -21.515 -5.117 161 HA PHE 69 HA PHE 69 -5.712 -22.528 -7.785 162 1HB PHE 69 2HB PHE 69 -3.868 -21.011 -7.223 163 2HB PHE 69 1HB PHE 69 -3.707 -21.680 -5.614 164 HD1 PHE 69 HD2 PHE 69 -3.240 -22.739 -9.180 165 HD2 PHE 69 HD1 PHE 69 -1.962 -23.106 -5.134 166 HE1 PHE 69 HE2 PHE 69 -1.384 -24.166 -9.894 167 HE2 PHE 69 HE1 PHE 69 -0.106 -24.536 -5.849 168 HZ PHE 69 HZ PHE 69 0.192 -25.074 -8.237 169 H ILE 70 H ILE 70 -5.315 -23.963 -4.593 170 HA ILE 70 HA ILE 70 -4.335 -26.329 -5.985 171 HB ILE 70 HB ILE 70 -4.295 -27.388 -3.780 172 1HG1 ILE 70 2HG1 ILE 70 -4.528 -25.584 -1.849 173 2HG1 ILE 70 1HG1 ILE 70 -5.625 -24.878 -3.003 174 1HG2 ILE 70 2HG2 ILE 70 -2.315 -26.152 -4.578 175 2HG2 ILE 70 1HG2 ILE 70 -2.954 -24.664 -3.896 176 3HG2 ILE 70 3HG2 ILE 70 -2.463 -25.973 -2.841 177 1HD1 ILE 70 1HD1 ILE 70 -5.799 -27.736 -2.024 178 2HD1 ILE 70 3HD1 ILE 70 -6.795 -26.402 -1.443 179 3HD1 ILE 70 2HD1 ILE 70 -6.955 -26.960 -3.087 180 H HIS 71 H HIS 71 -7.271 -25.074 -4.810 181 HA HIS 71 HA HIS 71 -8.643 -27.627 -4.856 182 1HB HIS 71 2HB HIS 71 -9.445 -25.512 -3.675 183 2HB HIS 71 1HB HIS 71 -9.787 -24.822 -5.257 184 HD1 HIS 71 HD1 HIS 71 -12.127 -24.834 -3.699 185 HD2 HIS 71 HD2 HIS 71 -10.956 -28.322 -5.632 186 HE1 HIS 71 HE1 HIS 71 -14.112 -26.345 -3.946 187 H PHE 72 H PHE 72 -8.091 -25.082 -6.941 188 HA PHE 72 HA PHE 72 -9.550 -26.158 -9.238 189 1HB PHE 72 2HB PHE 72 -8.031 -23.642 -8.702 190 2HB PHE 72 1HB PHE 72 -8.005 -24.107 -10.345 191 HD1 PHE 72 HD2 PHE 72 -10.385 -24.894 -11.316 192 HD2 PHE 72 HD1 PHE 72 -9.909 -22.476 -7.838 193 HE1 PHE 72 HE2 PHE 72 -12.683 -24.106 -11.550 194 HE2 PHE 72 HE1 PHE 72 -12.223 -21.684 -8.084 195 HZ PHE 72 HZ PHE 72 -13.617 -22.497 -9.945 196 H ARG 73 H ARG 73 -6.119 -25.735 -8.598 197 HA ARG 73 HA ARG 73 -5.139 -26.667 -11.055 198 1HB ARG 73 2HB ARG 73 -3.726 -25.733 -9.244 199 2HB ARG 73 1HB ARG 73 -3.954 -27.181 -8.280 200 1HG ARG 73 2HG ARG 73 -1.791 -27.231 -9.394 201 2HG ARG 73 1HG ARG 73 -2.795 -28.475 -10.111 202 1HD ARG 73 2HD ARG 73 -3.277 -27.009 -12.058 203 2HD ARG 73 1HD ARG 73 -2.429 -25.667 -11.288 204 HE ARG 73 HE ARG 73 -0.529 -27.675 -11.401 205 1HH1 ARG 73 2HH1 ARG 73 -1.407 -28.925 -13.713 206 2HH1 ARG 73 1HH1 ARG 73 -0.926 -27.929 -15.037 207 1HH2 ARG 73 1HH2 ARG 73 -0.434 -25.131 -12.975 208 2HH2 ARG 73 2HH2 ARG 73 -0.333 -25.698 -14.605 209 H ILE 74 H ILE 74 -6.432 -28.572 -8.402 210 HA ILE 74 HA ILE 74 -5.625 -31.104 -9.636 211 HB ILE 74 HB ILE 74 -7.546 -30.485 -7.325 212 1HG1 ILE 74 2HG1 ILE 74 -4.572 -31.135 -7.396 213 2HG1 ILE 74 1HG1 ILE 74 -5.228 -29.578 -7.010 214 1HG2 ILE 74 3HG2 ILE 74 -6.083 -33.072 -8.085 215 2HG2 ILE 74 2HG2 ILE 74 -7.096 -32.858 -6.660 216 3HG2 ILE 74 1HG2 ILE 74 -7.808 -32.791 -8.253 217 1HD1 ILE 74 2HD1 ILE 74 -5.719 -32.046 -5.303 218 2HD1 ILE 74 1HD1 ILE 74 -4.637 -30.724 -4.927 219 3HD1 ILE 74 3HD1 ILE 74 -6.364 -30.436 -5.011 220 H GLY 75 H GLY 75 -8.197 -28.939 -9.909 221 1HA GLY 75 2HA GLY 75 -9.427 -29.765 -12.174 222 2HA GLY 75 1HA GLY 75 -10.152 -30.859 -11.003 223 1HN NH2 76 1HT GLY 75 -10.092 -28.712 -8.836 224 2HN NH2 76 2HT GLY 75 -11.351 -27.667 -9.273 No H/Q in entry = 224 Start of MODEL 10 1 1H ACE 50A 1HA ACE 50A 5.607 -5.689 -2.453 2 2H ACE 50A 2HA ACE 50A 6.742 -4.363 -2.154 3 3H ACE 50A 3HA ACE 50A 5.083 -4.015 -2.642 4 H TYR 50 H TYR 50 7.048 -5.300 -0.030 5 HA TYR 50 HA TYR 50 4.865 -5.450 1.877 6 1HB TYR 50 2HB TYR 50 6.965 -5.707 3.490 7 2HB TYR 50 1HB TYR 50 6.623 -6.990 2.343 8 HD1 TYR 50 HD2 TYR 50 8.809 -4.026 2.994 9 HD2 TYR 50 HD1 TYR 50 8.108 -7.412 0.494 10 HE1 TYR 50 HE2 TYR 50 11.006 -3.730 1.956 11 HE2 TYR 50 HE1 TYR 50 10.305 -7.100 -0.535 12 HH TYR 50 HH TYR 50 12.582 -5.971 0.304 13 H GLY 51 H GLY 51 4.395 -3.099 1.094 14 1HA GLY 51 2HA GLY 51 5.807 -0.861 2.118 15 2HA GLY 51 1HA GLY 51 4.094 -0.852 1.741 16 H ASP 52 H ASP 52 3.556 -2.919 3.748 17 HA ASP 52 HA ASP 52 4.058 -2.926 6.307 18 1HB ASP 52 2HB ASP 52 4.402 -0.475 6.637 19 2HB ASP 52 1HB ASP 52 2.855 -0.108 5.886 20 H THR 53 H THR 53 1.342 -1.133 4.783 21 HA THR 53 HA THR 53 -0.559 -2.726 6.117 22 HB THR 53 HB THR 53 -1.243 -1.307 3.478 23 HG1 THR 53 HG1 THR 53 -0.898 0.463 5.521 24 1HG2 THR 53 2HG2 THR 53 -2.348 -0.910 6.336 25 2HG2 THR 53 1HG2 THR 53 -3.056 -0.293 4.848 26 3HG2 THR 53 3HG2 THR 53 -3.055 -2.013 5.171 27 H TRP 54 H TRP 54 1.015 -2.791 3.330 28 HA TRP 54 HA TRP 54 -0.457 -4.748 2.024 29 1HB TRP 54 2HB TRP 54 2.519 -4.053 1.763 30 2HB TRP 54 1HB TRP 54 1.714 -5.160 0.661 31 HD1 TRP 54 HD1 TRP 54 1.911 -1.419 1.462 32 HE1 TRP 54 HE1 TRP 54 0.556 -0.118 -0.205 33 HE3 TRP 54 HE3 TRP 54 -0.434 -5.303 -0.779 34 HZ2 TRP 54 HZ2 TRP 54 -1.249 -0.630 -2.183 35 HZ3 TRP 54 HZ3 TRP 54 -2.021 -4.825 -2.614 36 HH2 TRP 54 HH2 TRP 54 -2.429 -2.482 -3.316 37 H ALA 55 H ALA 55 1.652 -5.038 4.678 38 HA ALA 55 HA ALA 55 2.393 -7.806 4.311 39 1HB ALA 55 3HB ALA 55 3.528 -6.258 5.998 40 2HB ALA 55 2HB ALA 55 2.028 -6.188 6.909 41 3HB ALA 55 1HB ALA 55 2.905 -7.702 6.779 42 H GLY 56 H GLY 56 -0.399 -6.140 5.442 43 1HA GLY 56 2HA GLY 56 -1.689 -8.456 6.675 44 2HA GLY 56 1HA GLY 56 -2.499 -6.940 6.218 45 H VAL 57 H VAL 57 -1.946 -6.632 3.698 46 HA VAL 57 HA VAL 57 -3.786 -8.118 2.276 47 HB VAL 57 HB VAL 57 -1.230 -6.789 1.321 48 1HG1 VAL 57 1HG1 VAL 57 -3.833 -7.404 -0.167 49 2HG1 VAL 57 3HG1 VAL 57 -2.483 -6.508 -0.844 50 3HG1 VAL 57 2HG1 VAL 57 -2.292 -8.206 -0.448 51 1HG2 VAL 57 3HG2 VAL 57 -4.039 -5.631 1.650 52 2HG2 VAL 57 2HG2 VAL 57 -2.653 -5.217 2.639 53 3HG2 VAL 57 1HG2 VAL 57 -2.679 -4.777 0.946 54 H GLU 58 H GLU 58 -0.308 -8.647 2.365 55 HA GLU 58 HA GLU 58 -0.265 -10.993 0.716 56 1HB GLU 58 2HB GLU 58 1.476 -10.016 3.032 57 2HB GLU 58 1HB GLU 58 1.890 -11.418 2.107 58 1HG GLU 58 2HG GLU 58 1.461 -8.598 0.932 59 2HG GLU 58 1HG GLU 58 3.035 -9.167 1.437 60 H ALA 59 H ALA 59 -1.198 -10.656 3.974 61 HA ALA 59 HA ALA 59 -0.886 -13.533 4.541 62 1HB ALA 59 1HB ALA 59 -0.953 -11.834 6.416 63 2HB ALA 59 3HB ALA 59 -2.607 -11.435 5.982 64 3HB ALA 59 2HB ALA 59 -2.225 -13.032 6.603 65 H ILE 60 H ILE 60 -3.203 -11.479 3.151 66 HA ILE 60 HA ILE 60 -5.434 -13.379 3.270 67 HB ILE 60 HB ILE 60 -5.160 -11.028 1.313 68 1HG1 ILE 60 2HG1 ILE 60 -6.093 -10.807 4.219 69 2HG1 ILE 60 1HG1 ILE 60 -4.526 -10.300 3.673 70 1HG2 ILE 60 3HG2 ILE 60 -7.134 -12.529 1.066 71 2HG2 ILE 60 2HG2 ILE 60 -7.576 -12.238 2.739 72 3HG2 ILE 60 1HG2 ILE 60 -7.631 -10.929 1.569 73 1HD1 ILE 60 2HD1 ILE 60 -5.586 -8.757 2.061 74 2HD1 ILE 60 1HD1 ILE 60 -7.151 -9.179 2.726 75 3HD1 ILE 60 3HD1 ILE 60 -5.945 -8.408 3.748 76 H ILE 61 H ILE 61 -3.481 -12.068 0.648 77 HA ILE 61 HA ILE 61 -4.244 -13.833 -1.445 78 HB ILE 61 HB ILE 61 -2.266 -13.017 -2.547 79 1HG1 ILE 61 2HG1 ILE 61 -0.662 -11.631 -1.177 80 2HG1 ILE 61 1HG1 ILE 61 -1.227 -12.642 0.149 81 1HG2 ILE 61 1HG2 ILE 61 -4.035 -11.372 -2.250 82 2HG2 ILE 61 3HG2 ILE 61 -3.327 -10.833 -0.742 83 3HG2 ILE 61 2HG2 ILE 61 -2.455 -10.619 -2.241 84 1HD1 ILE 61 3HD1 ILE 61 -0.665 -14.686 -1.292 85 2HD1 ILE 61 2HD1 ILE 61 -0.136 -13.574 -2.521 86 3HD1 ILE 61 1HD1 ILE 61 0.717 -13.661 -0.977 87 H ARG 62 H ARG 62 -1.754 -14.206 1.088 88 HA ARG 62 HA ARG 62 -0.606 -16.592 0.230 89 1HB ARG 62 2HB ARG 62 0.202 -15.322 2.047 90 2HB ARG 62 1HB ARG 62 -1.213 -15.675 3.021 91 1HG ARG 62 2HG ARG 62 -0.636 -17.983 3.171 92 2HG ARG 62 1HG ARG 62 0.460 -17.891 1.795 93 1HD ARG 62 2HD ARG 62 1.675 -17.995 3.960 94 2HD ARG 62 1HD ARG 62 2.000 -16.506 3.060 95 HE ARG 62 HE ARG 62 -0.228 -16.257 4.926 96 1HH1 ARG 62 1HH2 ARG 62 1.414 -13.983 4.298 97 2HH1 ARG 62 2HH2 ARG 62 2.478 -13.811 5.654 98 1HH2 ARG 62 2HH1 ARG 62 1.844 -17.115 6.725 99 2HH2 ARG 62 1HH1 ARG 62 2.739 -15.686 7.099 100 H ILE 63 H ILE 63 -3.847 -16.233 1.704 101 HA ILE 63 HA ILE 63 -4.151 -19.217 1.543 102 HB ILE 63 HB ILE 63 -5.371 -17.035 3.303 103 1HG1 ILE 63 2HG1 ILE 63 -4.437 -19.048 4.965 104 2HG1 ILE 63 1HG1 ILE 63 -3.314 -19.185 3.644 105 1HG2 ILE 63 1HG2 ILE 63 -6.176 -19.931 3.187 106 2HG2 ILE 63 3HG2 ILE 63 -6.683 -18.768 4.421 107 3HG2 ILE 63 2HG2 ILE 63 -7.172 -18.542 2.751 108 1HD1 ILE 63 3HD1 ILE 63 -2.759 -16.780 3.823 109 2HD1 ILE 63 2HD1 ILE 63 -3.870 -16.615 5.165 110 3HD1 ILE 63 1HD1 ILE 63 -2.444 -17.625 5.327 111 H LEU 64 H LEU 64 -4.753 -16.551 -0.158 112 HA LEU 64 HA LEU 64 -7.507 -16.945 -0.927 113 1HB LEU 64 2HB LEU 64 -6.196 -14.794 -1.117 114 2HB LEU 64 1HB LEU 64 -5.172 -15.535 -2.329 115 HG LEU 64 HG LEU 64 -7.194 -15.795 -3.795 116 1HD1 LEU 64 3HD1 LEU 64 -8.506 -13.994 -1.687 117 2HD1 LEU 64 2HD1 LEU 64 -9.223 -14.435 -3.225 118 3HD1 LEU 64 1HD1 LEU 64 -8.962 -15.661 -2.002 119 1HD2 LEU 64 3HD2 LEU 64 -6.521 -12.964 -2.940 120 2HD2 LEU 64 2HD2 LEU 64 -5.642 -13.931 -4.118 121 3HD2 LEU 64 1HD2 LEU 64 -7.283 -13.414 -4.456 122 H GLN 65 H GLN 65 -5.376 -16.928 -3.670 123 HA GLN 65 HA GLN 65 -6.655 -19.261 -4.647 124 1HB GLN 65 2HB GLN 65 -5.075 -19.154 -6.522 125 2HB GLN 65 1HB GLN 65 -5.551 -17.519 -6.137 126 1HG GLN 65 2HG GLN 65 -2.919 -18.850 -5.293 127 2HG GLN 65 1HG GLN 65 -3.101 -17.611 -6.526 128 1HE2 GLN 65 2HE2 GLN 65 -2.546 -16.364 -2.838 129 2HE2 GLN 65 1HE2 GLN 65 -2.072 -17.885 -3.429 130 H GLN 66 H GLN 66 -4.547 -19.233 -2.158 131 HA GLN 66 HA GLN 66 -2.805 -21.404 -2.937 132 1HB GLN 66 2HB GLN 66 -3.366 -19.898 -0.479 133 2HB GLN 66 1HB GLN 66 -3.281 -21.605 -0.108 134 1HG GLN 66 2HG GLN 66 -1.057 -20.717 0.119 135 2HG GLN 66 1HG GLN 66 -1.051 -21.691 -1.338 136 1HE2 GLN 66 2HE2 GLN 66 0.157 -17.969 -1.680 137 2HE2 GLN 66 1HE2 GLN 66 0.088 -18.823 -0.209 138 H LEU 67 H LEU 67 -5.971 -21.162 -1.522 139 HA LEU 67 HA LEU 67 -6.257 -24.077 -1.189 140 1HB LEU 67 2HB LEU 67 -8.445 -21.965 -1.094 141 2HB LEU 67 1HB LEU 67 -8.442 -23.537 -0.336 142 HG LEU 67 HG LEU 67 -6.588 -21.228 0.405 143 1HD1 LEU 67 1HD1 LEU 67 -8.979 -22.446 1.874 144 2HD1 LEU 67 3HD1 LEU 67 -7.923 -21.201 2.510 145 3HD1 LEU 67 2HD1 LEU 67 -8.918 -20.857 1.118 146 1HD2 LEU 67 2HD2 LEU 67 -6.906 -23.977 1.725 147 2HD2 LEU 67 1HD2 LEU 67 -5.499 -23.443 0.820 148 3HD2 LEU 67 3HD2 LEU 67 -5.912 -22.666 2.332 149 H LEU 68 H LEU 68 -6.935 -21.719 -3.440 150 HA LEU 68 HA LEU 68 -8.765 -23.260 -5.096 151 1HB LEU 68 2HB LEU 68 -7.113 -20.788 -5.689 152 2HB LEU 68 1HB LEU 68 -8.276 -21.447 -6.779 153 HG LEU 68 HG LEU 68 -8.948 -20.366 -3.986 154 1HD1 LEU 68 2HD1 LEU 68 -9.513 -19.149 -6.739 155 2HD1 LEU 68 1HD1 LEU 68 -10.052 -18.479 -5.209 156 3HD1 LEU 68 3HD1 LEU 68 -8.347 -18.518 -5.592 157 1HD2 LEU 68 1HD2 LEU 68 -10.791 -21.290 -6.247 158 2HD2 LEU 68 3HD2 LEU 68 -10.525 -22.148 -4.736 159 3HD2 LEU 68 2HD2 LEU 68 -11.316 -20.589 -4.727 160 H PHE 69 H PHE 69 -5.391 -22.755 -4.784 161 HA PHE 69 HA PHE 69 -4.784 -23.733 -7.339 162 1HB PHE 69 2HB PHE 69 -2.905 -22.759 -5.969 163 2HB PHE 69 1HB PHE 69 -3.287 -23.831 -4.624 164 HD1 PHE 69 HD2 PHE 69 -2.385 -24.065 -8.245 165 HD2 PHE 69 HD1 PHE 69 -1.907 -25.725 -4.353 166 HE1 PHE 69 HE2 PHE 69 -0.800 -25.712 -9.146 167 HE2 PHE 69 HE1 PHE 69 -0.321 -27.372 -5.256 168 HZ PHE 69 HZ PHE 69 0.228 -27.369 -7.650 169 H ILE 70 H ILE 70 -5.517 -25.350 -4.288 170 HA ILE 70 HA ILE 70 -5.114 -27.769 -5.896 171 HB ILE 70 HB ILE 70 -5.953 -28.904 -3.700 172 1HG1 ILE 70 2HG1 ILE 70 -6.616 -26.524 -2.871 173 2HG1 ILE 70 1HG1 ILE 70 -5.968 -27.721 -1.799 174 1HG2 ILE 70 2HG2 ILE 70 -3.246 -27.518 -3.953 175 2HG2 ILE 70 1HG2 ILE 70 -3.586 -28.849 -2.854 176 3HG2 ILE 70 3HG2 ILE 70 -3.664 -29.096 -4.589 177 1HD1 ILE 70 1HD1 ILE 70 -4.250 -25.573 -3.027 178 2HD1 ILE 70 3HD1 ILE 70 -4.908 -25.537 -1.397 179 3HD1 ILE 70 2HD1 ILE 70 -3.757 -26.760 -1.845 180 H HIS 71 H HIS 71 -7.605 -25.743 -4.891 181 HA HIS 71 HA HIS 71 -9.699 -27.756 -5.412 182 1HB HIS 71 2HB HIS 71 -9.852 -26.095 -3.568 183 2HB HIS 71 1HB HIS 71 -9.868 -24.806 -4.745 184 HD1 HIS 71 HD1 HIS 71 -12.259 -24.042 -4.130 185 HD2 HIS 71 HD2 HIS 71 -12.029 -28.004 -5.352 186 HE1 HIS 71 HE1 HIS 71 -14.564 -24.903 -4.527 187 H PHE 72 H PHE 72 -7.832 -25.739 -7.254 188 HA PHE 72 HA PHE 72 -9.869 -25.650 -9.456 189 1HB PHE 72 2HB PHE 72 -8.323 -23.455 -8.436 190 2HB PHE 72 1HB PHE 72 -7.503 -23.901 -9.902 191 HD1 PHE 72 HD1 PHE 72 -10.594 -22.782 -8.304 192 HD2 PHE 72 HD2 PHE 72 -8.783 -23.555 -12.084 193 HE1 PHE 72 HE1 PHE 72 -12.412 -21.581 -9.410 194 HE2 PHE 72 HE2 PHE 72 -10.611 -22.355 -13.192 195 HZ PHE 72 HZ PHE 72 -12.431 -21.363 -11.865 196 H ARG 73 H ARG 73 -6.435 -26.100 -8.697 197 HA ARG 73 HA ARG 73 -5.574 -26.999 -11.220 198 1HB ARG 73 2HB ARG 73 -4.003 -26.656 -9.346 199 2HB ARG 73 1HB ARG 73 -4.723 -28.006 -8.473 200 1HG ARG 73 2HG ARG 73 -2.628 -28.681 -9.446 201 2HG ARG 73 1HG ARG 73 -3.938 -29.571 -10.193 202 1HD ARG 73 2HD ARG 73 -3.879 -27.956 -12.137 203 2HD ARG 73 1HD ARG 73 -2.521 -27.130 -11.370 204 HE ARG 73 HE ARG 73 -1.876 -29.890 -11.563 205 1HH1 ARG 73 2HH1 ARG 73 -3.379 -29.000 -14.119 206 2HH1 ARG 73 1HH1 ARG 73 -2.054 -28.690 -15.186 207 1HH2 ARG 73 1HH2 ARG 73 0.259 -28.677 -12.517 208 2HH2 ARG 73 2HH2 ARG 73 0.109 -28.499 -14.229 209 H ILE 74 H ILE 74 -7.145 -28.893 -8.692 210 HA ILE 74 HA ILE 74 -6.982 -31.372 -10.213 211 HB ILE 74 HB ILE 74 -8.598 -30.571 -7.723 212 1HG1 ILE 74 2HG1 ILE 74 -5.881 -31.897 -8.170 213 2HG1 ILE 74 1HG1 ILE 74 -6.157 -30.324 -7.460 214 1HG2 ILE 74 3HG2 ILE 74 -9.522 -32.622 -8.834 215 2HG2 ILE 74 2HG2 ILE 74 -7.928 -33.357 -8.799 216 3HG2 ILE 74 1HG2 ILE 74 -8.787 -33.011 -7.298 217 1HD1 ILE 74 1HD1 ILE 74 -7.303 -31.341 -5.512 218 2HD1 ILE 74 3HD1 ILE 74 -7.004 -32.949 -6.164 219 3HD1 ILE 74 2HD1 ILE 74 -5.660 -31.934 -5.682 220 H GLY 75 H GLY 75 -8.840 -28.683 -10.431 221 1HA GLY 75 2HA GLY 75 -10.296 -28.849 -12.599 222 2HA GLY 75 1HA GLY 75 -11.211 -30.033 -11.657 223 1HN NH2 76 1HT GLY 75 -10.600 -28.429 -9.167 224 2HN NH2 76 2HT GLY 75 -11.672 -27.124 -9.196 No H/Q in entry = 224 Start of MODEL 11 1 1H ACE 50A 1HA ACE 50A 4.346 4.094 5.564 2 2H ACE 50A 2HA ACE 50A 2.855 3.201 5.897 3 3H ACE 50A 3HA ACE 50A 2.785 4.894 5.386 4 H TYR 50 H TYR 50 1.302 3.414 3.920 5 HA TYR 50 HA TYR 50 0.795 2.716 1.828 6 1HB TYR 50 2HB TYR 50 3.333 4.295 1.127 7 2HB TYR 50 1HB TYR 50 2.241 3.650 -0.073 8 HD1 TYR 50 HD2 TYR 50 2.627 6.135 2.623 9 HD2 TYR 50 HD1 TYR 50 0.027 4.717 -0.454 10 HE1 TYR 50 HE2 TYR 50 1.243 8.145 2.852 11 HE2 TYR 50 HE1 TYR 50 -1.342 6.738 -0.206 12 HH TYR 50 HH TYR 50 -0.390 9.463 1.284 13 H GLY 51 H GLY 51 3.700 1.714 2.870 14 1HA GLY 51 2HA GLY 51 3.716 -0.677 1.038 15 2HA GLY 51 1HA GLY 51 5.202 0.184 1.411 16 H ASP 52 H ASP 52 2.641 -0.615 3.555 17 HA ASP 52 HA ASP 52 4.376 -2.641 4.932 18 1HB ASP 52 2HB ASP 52 2.969 -0.432 6.477 19 2HB ASP 52 1HB ASP 52 4.087 -1.630 7.111 20 H THR 53 H THR 53 1.301 -1.133 4.517 21 HA THR 53 HA THR 53 -0.219 -2.953 6.088 22 HB THR 53 HB THR 53 -1.128 -0.658 5.449 23 HG1 THR 53 HG1 THR 53 -2.991 -1.910 4.088 24 1HG2 THR 53 3HG2 THR 53 -0.110 -0.602 3.067 25 2HG2 THR 53 2HG2 THR 53 -1.275 -1.821 2.584 26 3HG2 THR 53 1HG2 THR 53 -1.815 -0.226 3.084 27 H TRP 54 H TRP 54 1.005 -2.915 3.127 28 HA TRP 54 HA TRP 54 -0.589 -4.874 1.975 29 1HB TRP 54 2HB TRP 54 2.366 -4.311 1.382 30 2HB TRP 54 1HB TRP 54 1.308 -5.259 0.342 31 HD1 TRP 54 HD1 TRP 54 2.049 -1.684 1.314 32 HE1 TRP 54 HE1 TRP 54 0.699 -0.085 -0.046 33 HE3 TRP 54 HE3 TRP 54 -1.107 -5.032 -0.783 34 HZ2 TRP 54 HZ2 TRP 54 -1.430 -0.185 -1.723 35 HZ3 TRP 54 HZ3 TRP 54 -2.862 -4.184 -2.317 36 HH2 TRP 54 HH2 TRP 54 -3.024 -1.757 -2.787 37 H ALA 55 H ALA 55 1.824 -5.139 4.356 38 HA ALA 55 HA ALA 55 2.572 -7.898 3.959 39 1HB ALA 55 1HB ALA 55 3.781 -6.315 5.522 40 2HB ALA 55 3HB ALA 55 2.365 -6.281 6.559 41 3HB ALA 55 2HB ALA 55 3.271 -7.772 6.367 42 H GLY 56 H GLY 56 -0.109 -6.269 5.352 43 1HA GLY 56 2HA GLY 56 -1.315 -8.561 6.690 44 2HA GLY 56 1HA GLY 56 -2.140 -7.030 6.300 45 H VAL 57 H VAL 57 -1.805 -6.759 3.691 46 HA VAL 57 HA VAL 57 -3.782 -8.278 2.494 47 HB VAL 57 HB VAL 57 -1.327 -6.913 1.332 48 1HG1 VAL 57 1HG1 VAL 57 -3.870 -7.773 -0.099 49 2HG1 VAL 57 3HG1 VAL 57 -2.570 -6.826 -0.812 50 3HG1 VAL 57 2HG1 VAL 57 -2.278 -8.484 -0.336 51 1HG2 VAL 57 1HG2 VAL 57 -2.823 -5.419 2.615 52 2HG2 VAL 57 3HG2 VAL 57 -2.894 -5.024 0.908 53 3HG2 VAL 57 2HG2 VAL 57 -4.196 -5.930 1.654 54 H GLU 58 H GLU 58 -0.303 -8.824 2.355 55 HA GLU 58 HA GLU 58 -0.435 -11.156 0.747 56 1HB GLU 58 2HB GLU 58 1.558 -9.722 2.402 57 2HB GLU 58 1HB GLU 58 1.803 -11.439 2.561 58 1HG GLU 58 2HG GLU 58 1.406 -10.532 -0.254 59 2HG GLU 58 1HG GLU 58 2.816 -9.859 0.532 60 H ALA 59 H ALA 59 -1.118 -10.784 4.098 61 HA ALA 59 HA ALA 59 -0.811 -13.646 4.695 62 1HB ALA 59 1HB ALA 59 -0.746 -11.902 6.517 63 2HB ALA 59 3HB ALA 59 -2.419 -11.488 6.172 64 3HB ALA 59 2HB ALA 59 -2.022 -13.075 6.812 65 H ILE 60 H ILE 60 -3.161 -11.587 3.383 66 HA ILE 60 HA ILE 60 -5.388 -13.501 3.618 67 HB ILE 60 HB ILE 60 -5.313 -11.070 1.741 68 1HG1 ILE 60 2HG1 ILE 60 -5.866 -10.903 4.740 69 2HG1 ILE 60 1HG1 ILE 60 -4.400 -10.371 3.983 70 1HG2 ILE 60 2HG2 ILE 60 -7.312 -12.564 1.715 71 2HG2 ILE 60 1HG2 ILE 60 -7.557 -12.290 3.433 72 3HG2 ILE 60 3HG2 ILE 60 -7.744 -10.970 2.290 73 1HD1 ILE 60 1HD1 ILE 60 -5.667 -8.789 2.580 74 2HD1 ILE 60 3HD1 ILE 60 -7.133 -9.249 3.421 75 3HD1 ILE 60 2HD1 ILE 60 -5.812 -8.490 4.302 76 H ILE 61 H ILE 61 -3.486 -12.125 0.965 77 HA ILE 61 HA ILE 61 -4.534 -13.858 -1.070 78 HB ILE 61 HB ILE 61 -2.711 -13.072 -2.383 79 1HG1 ILE 61 2HG1 ILE 61 -0.843 -11.750 -1.217 80 2HG1 ILE 61 1HG1 ILE 61 -1.291 -12.795 0.139 81 1HG2 ILE 61 2HG2 ILE 61 -4.341 -11.355 -1.910 82 2HG2 ILE 61 1HG2 ILE 61 -3.464 -10.849 -0.484 83 3HG2 ILE 61 3HG2 ILE 61 -2.743 -10.662 -2.070 84 1HD1 ILE 61 3HD1 ILE 61 -0.666 -13.774 -2.644 85 2HD1 ILE 61 2HD1 ILE 61 0.451 -13.823 -1.277 86 3HD1 ILE 61 1HD1 ILE 61 -0.986 -14.803 -1.268 87 H ARG 62 H ARG 62 -2.041 -14.226 1.370 88 HA ARG 62 HA ARG 62 -0.833 -16.552 0.418 89 1HB ARG 62 2HB ARG 62 -1.261 -15.369 3.143 90 2HB ARG 62 1HB ARG 62 -0.732 -17.036 3.101 91 1HG ARG 62 2HG ARG 62 0.647 -14.914 1.402 92 2HG ARG 62 1HG ARG 62 1.142 -15.222 3.060 93 1HD ARG 62 2HD ARG 62 1.946 -17.327 2.550 94 2HD ARG 62 1HD ARG 62 0.844 -17.579 1.199 95 HE ARG 62 HE ARG 62 2.518 -15.439 0.458 96 1HH1 ARG 62 1HH2 ARG 62 2.121 -18.656 -0.007 97 2HH1 ARG 62 2HH2 ARG 62 3.766 -19.054 -0.368 98 1HH2 ARG 62 2HH1 ARG 62 4.912 -15.881 0.620 99 2HH2 ARG 62 1HH1 ARG 62 5.405 -17.414 0.002 100 H ILE 63 H ILE 63 -4.085 -16.337 1.720 101 HA ILE 63 HA ILE 63 -4.248 -19.339 1.356 102 HB ILE 63 HB ILE 63 -4.146 -18.615 3.773 103 1HG1 ILE 63 2HG1 ILE 63 -7.003 -19.388 3.286 104 2HG1 ILE 63 1HG1 ILE 63 -5.741 -20.425 2.679 105 1HG2 ILE 63 3HG2 ILE 63 -6.703 -17.101 3.130 106 2HG2 ILE 63 2HG2 ILE 63 -6.039 -17.342 4.743 107 3HG2 ILE 63 1HG2 ILE 63 -5.159 -16.375 3.567 108 1HD1 ILE 63 1HD1 ILE 63 -5.964 -19.484 5.560 109 2HD1 ILE 63 3HD1 ILE 63 -6.398 -21.092 4.969 110 3HD1 ILE 63 2HD1 ILE 63 -4.720 -20.554 4.913 111 H LEU 64 H LEU 64 -4.674 -17.107 -0.405 112 HA LEU 64 HA LEU 64 -7.622 -17.264 -0.807 113 1HB LEU 64 2HB LEU 64 -6.502 -15.019 -0.717 114 2HB LEU 64 1HB LEU 64 -5.437 -15.475 -2.020 115 HG LEU 64 HG LEU 64 -7.482 -15.722 -3.498 116 1HD1 LEU 64 3HD1 LEU 64 -9.211 -15.983 -1.656 117 2HD1 LEU 64 2HD1 LEU 64 -8.896 -14.330 -1.159 118 3HD1 LEU 64 1HD1 LEU 64 -9.604 -14.661 -2.727 119 1HD2 LEU 64 3HD2 LEU 64 -6.128 -13.676 -3.585 120 2HD2 LEU 64 2HD2 LEU 64 -7.822 -13.304 -3.818 121 3HD2 LEU 64 1HD2 LEU 64 -7.064 -12.979 -2.272 122 H GLN 65 H GLN 65 -5.435 -16.741 -3.444 123 HA GLN 65 HA GLN 65 -6.618 -18.858 -4.915 124 1HB GLN 65 2HB GLN 65 -4.734 -18.362 -6.578 125 2HB GLN 65 1HB GLN 65 -5.598 -16.933 -6.071 126 1HG GLN 65 2HG GLN 65 -3.380 -16.185 -5.879 127 2HG GLN 65 1HG GLN 65 -3.577 -16.800 -4.246 128 1HE2 GLN 65 2HE2 GLN 65 -0.898 -19.015 -4.775 129 2HE2 GLN 65 1HE2 GLN 65 -1.728 -17.998 -3.687 130 H GLN 66 H GLN 66 -4.657 -19.302 -2.385 131 HA GLN 66 HA GLN 66 -3.022 -21.488 -3.418 132 1HB GLN 66 2HB GLN 66 -3.763 -20.478 -0.625 133 2HB GLN 66 1HB GLN 66 -2.809 -21.909 -0.786 134 1HG GLN 66 2HG GLN 66 -1.235 -20.147 -0.506 135 2HG GLN 66 1HG GLN 66 -1.197 -20.439 -2.242 136 1HE2 GLN 66 2HE2 GLN 66 -1.454 -16.798 -1.823 137 2HE2 GLN 66 1HE2 GLN 66 -0.280 -18.015 -1.566 138 H LEU 67 H LEU 67 -6.075 -20.984 -1.858 139 HA LEU 67 HA LEU 67 -6.724 -23.809 -1.490 140 1HB LEU 67 2HB LEU 67 -8.580 -21.381 -1.546 141 2HB LEU 67 1HB LEU 67 -8.965 -22.954 -0.895 142 HG LEU 67 HG LEU 67 -6.884 -21.002 0.179 143 1HD1 LEU 67 2HD1 LEU 67 -9.495 -22.025 1.374 144 2HD1 LEU 67 1HD1 LEU 67 -8.358 -20.947 2.159 145 3HD1 LEU 67 3HD1 LEU 67 -9.202 -20.417 0.729 146 1HD2 LEU 67 1HD2 LEU 67 -7.590 -23.788 1.229 147 2HD2 LEU 67 3HD2 LEU 67 -6.060 -23.349 0.490 148 3HD2 LEU 67 2HD2 LEU 67 -6.520 -22.646 2.018 149 H LEU 68 H LEU 68 -7.322 -21.337 -3.749 150 HA LEU 68 HA LEU 68 -9.045 -22.984 -5.384 151 1HB LEU 68 2HB LEU 68 -7.594 -20.333 -5.806 152 2HB LEU 68 1HB LEU 68 -8.575 -20.990 -7.077 153 HG LEU 68 HG LEU 68 -9.616 -20.400 -4.252 154 1HD1 LEU 68 2HD1 LEU 68 -9.930 -18.742 -6.808 155 2HD1 LEU 68 1HD1 LEU 68 -10.704 -18.397 -5.273 156 3HD1 LEU 68 3HD1 LEU 68 -8.965 -18.294 -5.414 157 1HD2 LEU 68 2HD2 LEU 68 -11.096 -20.989 -6.880 158 2HD2 LEU 68 1HD2 LEU 68 -10.952 -22.123 -5.551 159 3HD2 LEU 68 3HD2 LEU 68 -11.865 -20.650 -5.339 160 H PHE 69 H PHE 69 -5.650 -22.276 -5.296 161 HA PHE 69 HA PHE 69 -5.192 -23.470 -7.834 162 1HB PHE 69 2HB PHE 69 -3.301 -22.171 -6.895 163 2HB PHE 69 1HB PHE 69 -3.561 -22.849 -5.299 164 HD1 PHE 69 HD1 PHE 69 -2.609 -24.081 -8.724 165 HD2 PHE 69 HD2 PHE 69 -2.040 -24.357 -4.517 166 HE1 PHE 69 HE1 PHE 69 -0.832 -25.736 -9.070 167 HE2 PHE 69 HE2 PHE 69 -0.262 -26.014 -4.858 168 HZ PHE 69 HZ PHE 69 0.345 -26.710 -7.143 169 H ILE 70 H ILE 70 -5.517 -24.708 -4.559 170 HA ILE 70 HA ILE 70 -4.911 -27.314 -5.699 171 HB ILE 70 HB ILE 70 -5.336 -28.167 -3.400 172 1HG1 ILE 70 2HG1 ILE 70 -5.390 -26.126 -1.690 173 2HG1 ILE 70 1HG1 ILE 70 -6.181 -25.347 -3.029 174 1HG2 ILE 70 1HG2 ILE 70 -3.070 -27.410 -4.099 175 2HG2 ILE 70 3HG2 ILE 70 -3.466 -25.773 -3.609 176 3HG2 ILE 70 2HG2 ILE 70 -3.323 -27.037 -2.406 177 1HD1 ILE 70 2HD1 ILE 70 -7.083 -27.960 -1.809 178 2HD1 ILE 70 1HD1 ILE 70 -7.827 -26.386 -1.532 179 3HD1 ILE 70 3HD1 ILE 70 -7.907 -27.125 -3.110 180 H HIS 71 H HIS 71 -7.652 -25.486 -5.053 181 HA HIS 71 HA HIS 71 -9.481 -27.779 -5.228 182 1HB HIS 71 2HB HIS 71 -9.807 -25.800 -3.774 183 2HB HIS 71 1HB HIS 71 -9.963 -24.812 -5.218 184 HD1 HIS 71 HD1 HIS 71 -12.345 -24.241 -4.097 185 HD2 HIS 71 HD2 HIS 71 -11.878 -28.093 -5.590 186 HE1 HIS 71 HE1 HIS 71 -14.594 -25.288 -4.379 187 H PHE 72 H PHE 72 -8.125 -25.521 -7.263 188 HA PHE 72 HA PHE 72 -10.012 -26.156 -9.509 189 1HB PHE 72 2HB PHE 72 -8.787 -23.702 -8.717 190 2HB PHE 72 1HB PHE 72 -8.036 -24.091 -10.218 191 HD1 PHE 72 HD2 PHE 72 -11.165 -23.595 -8.338 192 HD2 PHE 72 HD1 PHE 72 -9.495 -23.862 -12.251 193 HE1 PHE 72 HE2 PHE 72 -13.256 -22.738 -9.276 194 HE2 PHE 72 HE1 PHE 72 -11.593 -23.004 -13.190 195 HZ PHE 72 HZ PHE 72 -13.478 -22.442 -11.712 196 H ARG 73 H ARG 73 -6.582 -26.140 -8.752 197 HA ARG 73 HA ARG 73 -5.818 -27.136 -11.365 198 1HB ARG 73 2HB ARG 73 -4.430 -25.971 -9.377 199 2HB ARG 73 1HB ARG 73 -4.115 -27.627 -8.909 200 1HG ARG 73 2HG ARG 73 -3.566 -26.263 -11.523 201 2HG ARG 73 1HG ARG 73 -2.394 -26.653 -10.275 202 1HD ARG 73 2HD ARG 73 -2.958 -29.130 -10.634 203 2HD ARG 73 1HD ARG 73 -3.908 -28.634 -12.038 204 HE ARG 73 HE ARG 73 -1.751 -27.600 -12.914 205 1HH1 ARG 73 1HH2 ARG 73 -0.377 -28.466 -10.312 206 2HH1 ARG 73 2HH2 ARG 73 0.530 -29.837 -10.848 207 1HH2 ARG 73 2HH1 ARG 73 -1.312 -30.082 -13.835 208 2HH2 ARG 73 1HH1 ARG 73 -0.014 -30.780 -12.933 209 H ILE 74 H ILE 74 -6.324 -28.686 -8.190 210 HA ILE 74 HA ILE 74 -5.817 -31.325 -9.327 211 HB ILE 74 HB ILE 74 -7.058 -30.548 -6.636 212 1HG1 ILE 74 2HG1 ILE 74 -4.136 -31.050 -7.426 213 2HG1 ILE 74 1HG1 ILE 74 -4.793 -29.495 -6.992 214 1HG2 ILE 74 1HG2 ILE 74 -5.671 -33.095 -7.556 215 2HG2 ILE 74 3HG2 ILE 74 -6.282 -32.795 -5.933 216 3HG2 ILE 74 2HG2 ILE 74 -7.396 -32.906 -7.277 217 1HD1 ILE 74 3HD1 ILE 74 -5.343 -30.321 -4.716 218 2HD1 ILE 74 2HD1 ILE 74 -4.616 -31.878 -5.095 219 3HD1 ILE 74 1HD1 ILE 74 -3.624 -30.432 -5.058 220 H GLY 75 H GLY 75 -8.546 -29.300 -8.698 221 1HA GLY 75 2HA GLY 75 -10.363 -31.379 -9.863 222 2HA GLY 75 1HA GLY 75 -10.875 -30.302 -8.560 223 1HN NH2 76 1HT GLY 75 -11.178 -27.984 -9.126 224 2HN NH2 76 2HT GLY 75 -11.381 -27.554 -10.760 No H/Q in entry = 224 Start of MODEL 12 1 1H ACE 50A 1HA ACE 50A 7.459 5.674 3.067 2 2H ACE 50A 2HA ACE 50A 8.310 4.143 3.276 3 3H ACE 50A 3HA ACE 50A 8.466 5.421 4.490 4 H TYR 50 H TYR 50 7.779 3.221 5.592 5 HA TYR 50 HA TYR 50 6.257 2.085 6.876 6 1HB TYR 50 2HB TYR 50 4.610 4.650 6.583 7 2HB TYR 50 1HB TYR 50 4.335 3.425 7.801 8 HD1 TYR 50 HD2 TYR 50 6.577 6.136 6.725 9 HD2 TYR 50 HD1 TYR 50 5.872 3.180 9.711 10 HE1 TYR 50 HE2 TYR 50 8.202 7.229 8.206 11 HE2 TYR 50 HE1 TYR 50 7.488 4.273 11.178 12 HH TYR 50 HH TYR 50 9.274 5.794 11.168 13 H GLY 51 H GLY 51 5.416 2.705 3.866 14 1HA GLY 51 2HA GLY 51 2.672 1.760 3.741 15 2HA GLY 51 1HA GLY 51 3.752 1.904 2.367 16 H ASP 52 H ASP 52 4.292 -0.111 5.195 17 HA ASP 52 HA ASP 52 4.566 -2.467 3.404 18 1HB ASP 52 2HB ASP 52 5.079 -2.189 6.408 19 2HB ASP 52 1HB ASP 52 5.525 -3.574 5.421 20 H THR 53 H THR 53 1.963 -1.232 3.984 21 HA THR 53 HA THR 53 0.499 -2.864 5.786 22 HB THR 53 HB THR 53 -0.257 -0.518 4.990 23 HG1 THR 53 HG1 THR 53 -2.164 -1.274 5.423 24 1HG2 THR 53 3HG2 THR 53 -0.880 -1.997 2.373 25 2HG2 THR 53 2HG2 THR 53 -1.248 -0.324 2.720 26 3HG2 THR 53 1HG2 THR 53 0.419 -0.828 2.529 27 H TRP 54 H TRP 54 1.543 -3.153 2.781 28 HA TRP 54 HA TRP 54 -0.207 -5.044 1.813 29 1HB TRP 54 2HB TRP 54 2.783 -4.665 1.214 30 2HB TRP 54 1HB TRP 54 1.783 -5.763 0.271 31 HD1 TRP 54 HD1 TRP 54 2.389 -2.006 0.775 32 HE1 TRP 54 HE1 TRP 54 1.051 -0.706 -0.906 33 HE3 TRP 54 HE3 TRP 54 -0.412 -5.803 -1.041 34 HZ2 TRP 54 HZ2 TRP 54 -0.921 -1.188 -2.747 35 HZ3 TRP 54 HZ3 TRP 54 -2.058 -5.321 -2.816 36 HH2 TRP 54 HH2 TRP 54 -2.318 -3.011 -3.673 37 H ALA 55 H ALA 55 2.147 -5.428 4.222 38 HA ALA 55 HA ALA 55 2.612 -8.258 3.950 39 1HB ALA 55 3HB ALA 55 2.522 -6.526 6.489 40 2HB ALA 55 2HB ALA 55 3.256 -8.116 6.388 41 3HB ALA 55 1HB ALA 55 3.955 -6.771 5.501 42 H GLY 56 H GLY 56 -0.010 -6.387 5.125 43 1HA GLY 56 2HA GLY 56 -1.382 -8.522 6.563 44 2HA GLY 56 1HA GLY 56 -2.118 -6.987 6.029 45 H VAL 57 H VAL 57 -1.708 -6.898 3.468 46 HA VAL 57 HA VAL 57 -3.695 -8.388 2.258 47 HB VAL 57 HB VAL 57 -1.127 -7.214 1.108 48 1HG1 VAL 57 3HG1 VAL 57 -3.740 -7.909 -0.290 49 2HG1 VAL 57 2HG1 VAL 57 -2.380 -7.096 -1.052 50 3HG1 VAL 57 1HG1 VAL 57 -2.214 -8.757 -0.515 51 1HG2 VAL 57 2HG2 VAL 57 -3.905 -6.001 1.381 52 2HG2 VAL 57 1HG2 VAL 57 -2.500 -5.545 2.323 53 3HG2 VAL 57 3HG2 VAL 57 -2.538 -5.225 0.602 54 H GLU 58 H GLU 58 -0.226 -9.050 2.198 55 HA GLU 58 HA GLU 58 -0.454 -11.485 0.737 56 1HB GLU 58 2HB GLU 58 1.597 -10.129 2.448 57 2HB GLU 58 1HB GLU 58 1.777 -11.865 2.450 58 1HG GLU 58 2HG GLU 58 1.541 -10.193 -0.076 59 2HG GLU 58 1HG GLU 58 3.071 -10.684 0.621 60 H ALA 59 H ALA 59 -1.254 -10.922 4.015 61 HA ALA 59 HA ALA 59 -1.059 -13.790 4.676 62 1HB ALA 59 1HB ALA 59 -2.431 -11.471 6.147 63 2HB ALA 59 3HB ALA 59 -2.161 -13.067 6.826 64 3HB ALA 59 2HB ALA 59 -0.794 -12.023 6.456 65 H ILE 60 H ILE 60 -3.225 -11.714 3.175 66 HA ILE 60 HA ILE 60 -5.581 -13.448 3.608 67 HB ILE 60 HB ILE 60 -5.450 -11.127 1.612 68 1HG1 ILE 60 2HG1 ILE 60 -5.936 -10.773 4.623 69 2HG1 ILE 60 1HG1 ILE 60 -4.447 -10.367 3.836 70 1HG2 ILE 60 1HG2 ILE 60 -7.513 -12.530 1.757 71 2HG2 ILE 60 3HG2 ILE 60 -7.663 -12.156 3.463 72 3HG2 ILE 60 2HG2 ILE 60 -7.852 -10.893 2.265 73 1HD1 ILE 60 2HD1 ILE 60 -5.661 -8.779 2.359 74 2HD1 ILE 60 1HD1 ILE 60 -7.141 -9.135 3.226 75 3HD1 ILE 60 3HD1 ILE 60 -5.793 -8.385 4.066 76 H ILE 61 H ILE 61 -3.525 -12.320 0.928 77 HA ILE 61 HA ILE 61 -4.642 -13.973 -1.110 78 HB ILE 61 HB ILE 61 -2.776 -13.319 -2.387 79 1HG1 ILE 61 2HG1 ILE 61 -0.861 -12.087 -1.212 80 2HG1 ILE 61 1HG1 ILE 61 -1.341 -13.117 0.147 81 1HG2 ILE 61 1HG2 ILE 61 -4.289 -11.500 -1.944 82 2HG2 ILE 61 3HG2 ILE 61 -3.408 -11.050 -0.505 83 3HG2 ILE 61 2HG2 ILE 61 -2.648 -10.913 -2.071 84 1HD1 ILE 61 3HD1 ILE 61 -0.782 -14.097 -2.649 85 2HD1 ILE 61 2HD1 ILE 61 0.340 -14.220 -1.300 86 3HD1 ILE 61 1HD1 ILE 61 -1.146 -15.124 -1.289 87 H ARG 62 H ARG 62 -2.033 -14.612 1.281 88 HA ARG 62 HA ARG 62 -1.154 -17.048 0.249 89 1HB ARG 62 2HB ARG 62 -0.251 -15.777 2.278 90 2HB ARG 62 1HB ARG 62 -1.574 -16.431 3.218 91 1HG ARG 62 2HG ARG 62 0.175 -18.299 1.626 92 2HG ARG 62 1HG ARG 62 0.802 -17.616 3.107 93 1HD ARG 62 2HD ARG 62 -0.647 -18.827 4.477 94 2HD ARG 62 1HD ARG 62 -1.931 -18.912 3.291 95 HE ARG 62 HE ARG 62 -0.999 -20.909 2.490 96 1HH1 ARG 62 2HH1 ARG 62 0.666 -20.300 5.258 97 2HH1 ARG 62 1HH1 ARG 62 2.134 -21.091 4.795 98 1HH2 ARG 62 1HH2 ARG 62 1.065 -21.395 1.453 99 2HH2 ARG 62 2HH2 ARG 62 2.388 -21.713 2.533 100 H ILE 63 H ILE 63 -4.123 -16.340 1.998 101 HA ILE 63 HA ILE 63 -4.896 -19.219 1.656 102 HB ILE 63 HB ILE 63 -4.518 -18.480 4.002 103 1HG1 ILE 63 2HG1 ILE 63 -7.507 -18.691 3.765 104 2HG1 ILE 63 1HG1 ILE 63 -6.528 -19.960 3.100 105 1HG2 ILE 63 2HG2 ILE 63 -6.746 -16.500 3.444 106 2HG2 ILE 63 1HG2 ILE 63 -6.041 -16.816 5.027 107 3HG2 ILE 63 3HG2 ILE 63 -5.066 -16.090 3.758 108 1HD1 ILE 63 3HD1 ILE 63 -6.331 -18.939 5.945 109 2HD1 ILE 63 2HD1 ILE 63 -7.110 -20.440 5.441 110 3HD1 ILE 63 1HD1 ILE 63 -5.373 -20.247 5.251 111 H LEU 64 H LEU 64 -5.149 -16.860 -0.127 112 HA LEU 64 HA LEU 64 -8.114 -16.726 -0.333 113 1HB LEU 64 2HB LEU 64 -6.672 -14.607 -0.527 114 2HB LEU 64 1HB LEU 64 -5.930 -15.292 -1.963 115 HG LEU 64 HG LEU 64 -8.143 -15.303 -3.092 116 1HD1 LEU 64 2HD1 LEU 64 -9.135 -13.894 -0.558 117 2HD1 LEU 64 1HD1 LEU 64 -10.071 -14.112 -2.023 118 3HD1 LEU 64 3HD1 LEU 64 -9.629 -15.502 -1.062 119 1HD2 LEU 64 1HD2 LEU 64 -7.392 -12.598 -1.924 120 2HD2 LEU 64 3HD2 LEU 64 -6.690 -13.342 -3.354 121 3HD2 LEU 64 2HD2 LEU 64 -8.371 -12.857 -3.357 122 H GLN 65 H GLN 65 -6.592 -16.475 -3.372 123 HA GLN 65 HA GLN 65 -7.795 -18.955 -4.120 124 1HB GLN 65 2HB GLN 65 -6.971 -18.481 -6.359 125 2HB GLN 65 1HB GLN 65 -7.455 -16.947 -5.688 126 1HG GLN 65 2HG GLN 65 -4.550 -17.918 -5.765 127 2HG GLN 65 1HG GLN 65 -5.279 -16.921 -6.999 128 1HE2 GLN 65 2HE2 GLN 65 -3.475 -14.642 -4.733 129 2HE2 GLN 65 1HE2 GLN 65 -3.052 -15.896 -5.800 130 H GLN 66 H GLN 66 -5.499 -19.092 -2.071 131 HA GLN 66 HA GLN 66 -3.522 -20.659 -3.599 132 1HB GLN 66 2HB GLN 66 -3.022 -19.280 -1.440 133 2HB GLN 66 1HB GLN 66 -3.881 -20.527 -0.569 134 1HG GLN 66 2HG GLN 66 -2.334 -22.237 -1.129 135 2HG GLN 66 1HG GLN 66 -1.574 -21.294 -2.402 136 1HE2 GLN 66 2HE2 GLN 66 0.196 -19.248 -0.004 137 2HE2 GLN 66 1HE2 GLN 66 -0.659 -19.066 -1.463 138 H LEU 67 H LEU 67 -6.252 -21.121 -1.496 139 HA LEU 67 HA LEU 67 -6.100 -24.041 -1.424 140 1HB LEU 67 2HB LEU 67 -8.445 -22.184 -0.770 141 2HB LEU 67 1HB LEU 67 -8.300 -23.859 -0.300 142 HG LEU 67 HG LEU 67 -6.445 -21.613 0.618 143 1HD1 LEU 67 1HD1 LEU 67 -8.631 -23.143 2.097 144 2HD1 LEU 67 3HD1 LEU 67 -7.537 -21.985 2.826 145 3HD1 LEU 67 2HD1 LEU 67 -8.696 -21.449 1.629 146 1HD2 LEU 67 3HD2 LEU 67 -6.558 -24.543 1.487 147 2HD2 LEU 67 2HD2 LEU 67 -5.263 -23.824 0.547 148 3HD2 LEU 67 1HD2 LEU 67 -5.525 -23.316 2.195 149 H LEU 68 H LEU 68 -7.611 -21.551 -3.171 150 HA LEU 68 HA LEU 68 -9.260 -23.356 -4.747 151 1HB LEU 68 2HB LEU 68 -8.427 -20.449 -5.212 152 2HB LEU 68 1HB LEU 68 -9.690 -21.242 -6.097 153 HG LEU 68 HG LEU 68 -9.771 -20.740 -3.066 154 1HD1 LEU 68 1HD1 LEU 68 -11.272 -19.314 -5.319 155 2HD1 LEU 68 3HD1 LEU 68 -11.492 -19.035 -3.603 156 3HD1 LEU 68 2HD1 LEU 68 -9.979 -18.606 -4.367 157 1HD2 LEU 68 3HD2 LEU 68 -11.955 -21.736 -4.975 158 2HD2 LEU 68 2HD2 LEU 68 -11.119 -22.737 -3.801 159 3HD2 LEU 68 1HD2 LEU 68 -12.148 -21.432 -3.258 160 H PHE 69 H PHE 69 -6.153 -21.845 -5.108 161 HA PHE 69 HA PHE 69 -5.928 -22.652 -7.846 162 1HB PHE 69 2HB PHE 69 -4.219 -21.033 -7.125 163 2HB PHE 69 1HB PHE 69 -3.955 -21.888 -5.614 164 HD1 PHE 69 HD2 PHE 69 -3.594 -22.478 -9.295 165 HD2 PHE 69 HD1 PHE 69 -2.065 -23.201 -5.390 166 HE1 PHE 69 HE2 PHE 69 -1.673 -23.668 -10.266 167 HE2 PHE 69 HE1 PHE 69 -0.148 -24.386 -6.356 168 HZ PHE 69 HZ PHE 69 0.055 -24.626 -8.797 169 H ILE 70 H ILE 70 -5.362 -24.207 -4.750 170 HA ILE 70 HA ILE 70 -4.269 -26.438 -6.256 171 HB ILE 70 HB ILE 70 -4.130 -27.565 -4.060 172 1HG1 ILE 70 2HG1 ILE 70 -4.528 -25.866 -2.093 173 2HG1 ILE 70 1HG1 ILE 70 -5.629 -25.145 -3.225 174 1HG2 ILE 70 1HG2 ILE 70 -2.291 -26.082 -4.834 175 2HG2 ILE 70 3HG2 ILE 70 -3.079 -24.701 -4.094 176 3HG2 ILE 70 2HG2 ILE 70 -2.449 -25.997 -3.093 177 1HD1 ILE 70 3HD1 ILE 70 -6.856 -27.332 -3.421 178 2HD1 ILE 70 2HD1 ILE 70 -5.689 -28.037 -2.328 179 3HD1 ILE 70 1HD1 ILE 70 -6.777 -26.766 -1.771 180 H HIS 71 H HIS 71 -7.290 -25.457 -4.967 181 HA HIS 71 HA HIS 71 -8.512 -28.050 -5.237 182 1HB HIS 71 2HB HIS 71 -9.582 -26.076 -3.921 183 2HB HIS 71 1HB HIS 71 -9.937 -25.329 -5.478 184 HD1 HIS 71 HD1 HIS 71 -12.487 -25.611 -4.531 185 HD2 HIS 71 HD2 HIS 71 -10.506 -29.095 -5.661 186 HE1 HIS 71 HE1 HIS 71 -14.160 -27.435 -4.865 187 H PHE 72 H PHE 72 -8.000 -25.401 -7.212 188 HA PHE 72 HA PHE 72 -9.468 -26.417 -9.557 189 1HB PHE 72 2HB PHE 72 -7.888 -23.945 -8.914 190 2HB PHE 72 1HB PHE 72 -7.867 -24.357 -10.581 191 HD1 PHE 72 HD1 PHE 72 -10.043 -24.490 -11.845 192 HD2 PHE 72 HD2 PHE 72 -9.968 -23.252 -7.766 193 HE1 PHE 72 HE1 PHE 72 -12.310 -23.603 -12.069 194 HE2 PHE 72 HE2 PHE 72 -12.243 -22.362 -8.002 195 HZ PHE 72 HZ PHE 72 -13.421 -22.531 -10.151 196 H ARG 73 H ARG 73 -6.070 -26.037 -8.736 197 HA ARG 73 HA ARG 73 -4.892 -27.039 -11.078 198 1HB ARG 73 2HB ARG 73 -3.588 -26.151 -9.113 199 2HB ARG 73 1HB ARG 73 -4.019 -27.571 -8.188 200 1HG ARG 73 2HG ARG 73 -1.926 -28.238 -8.890 201 2HG ARG 73 1HG ARG 73 -2.810 -28.827 -10.273 202 1HD ARG 73 2HD ARG 73 -1.388 -26.137 -10.122 203 2HD ARG 73 1HD ARG 73 -0.797 -27.560 -10.958 204 HE ARG 73 HE ARG 73 -3.321 -26.154 -11.752 205 1HH1 ARG 73 2HH1 ARG 73 -2.694 -28.762 -12.991 206 2HH1 ARG 73 1HH1 ARG 73 -1.832 -28.340 -14.434 207 1HH2 ARG 73 1HH2 ARG 73 -1.237 -25.067 -13.278 208 2HH2 ARG 73 2HH2 ARG 73 -0.985 -26.150 -14.603 209 H ILE 74 H ILE 74 -6.212 -28.859 -8.350 210 HA ILE 74 HA ILE 74 -5.790 -31.373 -9.852 211 HB ILE 74 HB ILE 74 -6.733 -30.968 -6.973 212 1HG1 ILE 74 2HG1 ILE 74 -3.900 -31.225 -8.147 213 2HG1 ILE 74 1HG1 ILE 74 -4.536 -29.854 -7.280 214 1HG2 ILE 74 1HG2 ILE 74 -7.125 -33.204 -8.021 215 2HG2 ILE 74 3HG2 ILE 74 -5.417 -33.310 -8.429 216 3HG2 ILE 74 2HG2 ILE 74 -5.934 -33.302 -6.741 217 1HD1 ILE 74 2HD1 ILE 74 -4.744 -31.176 -5.207 218 2HD1 ILE 74 1HD1 ILE 74 -4.088 -32.584 -6.025 219 3HD1 ILE 74 3HD1 ILE 74 -3.090 -31.168 -5.797 220 H GLY 75 H GLY 75 -8.427 -29.445 -8.480 221 1HA GLY 75 2HA GLY 75 -10.497 -31.380 -9.125 222 2HA GLY 75 1HA GLY 75 -10.755 -29.708 -8.638 223 1HN NH2 76 1HT GLY 75 -9.024 -30.987 -11.504 224 2HN NH2 76 2HT GLY 75 -10.024 -30.196 -12.634 No H/Q in entry = 224 Start of MODEL 13 1 1H ACE 50A 1HA ACE 50A 6.075 0.583 6.713 2 2H ACE 50A 2HA ACE 50A 5.516 2.073 7.472 3 3H ACE 50A 3HA ACE 50A 7.230 1.863 7.110 4 H TYR 50 H TYR 50 7.687 1.475 4.736 5 HA TYR 50 HA TYR 50 6.492 3.647 3.216 6 1HB TYR 50 2HB TYR 50 9.001 2.468 3.190 7 2HB TYR 50 1HB TYR 50 8.275 1.656 1.819 8 HD1 TYR 50 HD1 TYR 50 7.422 3.001 -0.123 9 HD2 TYR 50 HD2 TYR 50 9.442 4.837 3.150 10 HE1 TYR 50 HE1 TYR 50 7.755 5.052 -1.453 11 HE2 TYR 50 HE2 TYR 50 9.764 6.857 1.828 12 HH TYR 50 HH TYR 50 9.015 7.972 -0.070 13 H GLY 51 H GLY 51 4.338 2.552 3.530 14 1HA GLY 51 2HA GLY 51 2.442 1.569 2.487 15 2HA GLY 51 1HA GLY 51 3.387 1.571 0.995 16 H ASP 52 H ASP 52 4.479 0.039 3.873 17 HA ASP 52 HA ASP 52 4.706 -2.573 2.556 18 1HB ASP 52 2HB ASP 52 6.561 -1.740 3.988 19 2HB ASP 52 1HB ASP 52 5.469 -1.551 5.343 20 H THR 53 H THR 53 2.109 -1.617 2.822 21 HA THR 53 HA THR 53 0.974 -3.027 5.070 22 HB THR 53 HB THR 53 0.096 -0.698 4.344 23 HG1 THR 53 HG1 THR 53 -1.688 -1.445 5.178 24 1HG2 THR 53 1HG2 THR 53 0.277 -1.141 1.805 25 2HG2 THR 53 3HG2 THR 53 -1.046 -2.284 1.969 26 3HG2 THR 53 2HG2 THR 53 -1.312 -0.589 2.305 27 H TRP 54 H TRP 54 1.624 -3.518 1.987 28 HA TRP 54 HA TRP 54 -0.350 -5.402 1.333 29 1HB TRP 54 2HB TRP 54 2.567 -5.195 0.354 30 2HB TRP 54 1HB TRP 54 1.419 -6.318 -0.362 31 HD1 TRP 54 HD1 TRP 54 2.168 -2.542 -0.196 32 HE1 TRP 54 HE1 TRP 54 0.736 -1.326 -1.850 33 HE3 TRP 54 HE3 TRP 54 -0.841 -6.384 -1.520 34 HZ2 TRP 54 HZ2 TRP 54 -1.387 -1.885 -3.501 35 HZ3 TRP 54 HZ3 TRP 54 -2.613 -5.982 -3.195 36 HH2 TRP 54 HH2 TRP 54 -2.888 -3.731 -4.186 37 H ALA 55 H ALA 55 2.217 -5.768 3.497 38 HA ALA 55 HA ALA 55 2.549 -8.622 3.355 39 1HB ALA 55 2HB ALA 55 4.052 -7.137 4.749 40 2HB ALA 55 1HB ALA 55 2.700 -6.808 5.825 41 3HB ALA 55 3HB ALA 55 3.361 -8.429 5.714 42 H GLY 56 H GLY 56 0.098 -6.572 4.628 43 1HA GLY 56 2HA GLY 56 -1.260 -8.556 6.270 44 2HA GLY 56 1HA GLY 56 -1.953 -7.011 5.725 45 H VAL 57 H VAL 57 -1.712 -7.134 3.078 46 HA VAL 57 HA VAL 57 -3.898 -8.638 2.206 47 HB VAL 57 HB VAL 57 -1.457 -7.510 0.773 48 1HG1 VAL 57 3HG1 VAL 57 -4.136 -8.402 -0.416 49 2HG1 VAL 57 2HG1 VAL 57 -2.868 -7.581 -1.315 50 3HG1 VAL 57 1HG1 VAL 57 -2.593 -9.196 -0.693 51 1HG2 VAL 57 1HG2 VAL 57 -2.822 -5.807 1.953 52 2HG2 VAL 57 3HG2 VAL 57 -2.951 -5.592 0.221 53 3HG2 VAL 57 2HG2 VAL 57 -4.262 -6.346 1.114 54 H GLU 58 H GLU 58 -0.457 -9.371 1.938 55 HA GLU 58 HA GLU 58 -0.778 -11.859 0.604 56 1HB GLU 58 2HB GLU 58 1.357 -10.499 2.172 57 2HB GLU 58 1HB GLU 58 1.451 -12.230 2.352 58 1HG GLU 58 2HG GLU 58 1.041 -11.624 -0.468 59 2HG GLU 58 1HG GLU 58 2.331 -10.612 0.146 60 H ALA 59 H ALA 59 -1.354 -11.114 3.909 61 HA ALA 59 HA ALA 59 -1.226 -13.894 4.788 62 1HB ALA 59 3HB ALA 59 -1.031 -11.954 6.380 63 2HB ALA 59 2HB ALA 59 -2.682 -11.484 6.017 64 3HB ALA 59 1HB ALA 59 -2.365 -12.997 6.852 65 H ILE 60 H ILE 60 -3.396 -12.075 3.062 66 HA ILE 60 HA ILE 60 -5.718 -13.835 3.596 67 HB ILE 60 HB ILE 60 -5.545 -11.586 1.507 68 1HG1 ILE 60 2HG1 ILE 60 -6.092 -11.146 4.489 69 2HG1 ILE 60 1HG1 ILE 60 -4.613 -10.716 3.693 70 1HG2 ILE 60 1HG2 ILE 60 -7.601 -12.989 1.573 71 2HG2 ILE 60 3HG2 ILE 60 -7.836 -12.580 3.264 72 3HG2 ILE 60 2HG2 ILE 60 -7.967 -11.340 2.032 73 1HD1 ILE 60 3HD1 ILE 60 -5.838 -9.211 2.169 74 2HD1 ILE 60 2HD1 ILE 60 -7.322 -9.561 3.038 75 3HD1 ILE 60 1HD1 ILE 60 -5.985 -8.782 3.865 76 H ILE 61 H ILE 61 -3.751 -12.789 0.874 77 HA ILE 61 HA ILE 61 -4.848 -14.684 -0.975 78 HB ILE 61 HB ILE 61 -3.003 -14.019 -2.381 79 1HG1 ILE 61 2HG1 ILE 61 -1.110 -12.662 -1.283 80 2HG1 ILE 61 1HG1 ILE 61 -1.592 -13.591 0.141 81 1HG2 ILE 61 3HG2 ILE 61 -4.581 -12.187 -1.975 82 2HG2 ILE 61 2HG2 ILE 61 -3.631 -11.637 -0.611 83 3HG2 ILE 61 1HG2 ILE 61 -2.958 -11.584 -2.222 84 1HD1 ILE 61 3HD1 ILE 61 -1.326 -15.710 -1.130 85 2HD1 ILE 61 2HD1 ILE 61 -0.922 -14.768 -2.547 86 3HD1 ILE 61 1HD1 ILE 61 0.135 -14.757 -1.129 87 H ARG 62 H ARG 62 -2.298 -14.921 1.471 88 HA ARG 62 HA ARG 62 -1.241 -17.404 0.691 89 1HB ARG 62 2HB ARG 62 -1.454 -15.938 3.247 90 2HB ARG 62 1HB ARG 62 -1.139 -17.665 3.370 91 1HG ARG 62 2HG ARG 62 0.605 -17.313 1.466 92 2HG ARG 62 1HG ARG 62 0.453 -15.601 1.802 93 1HD ARG 62 2HD ARG 62 1.335 -15.866 3.979 94 2HD ARG 62 1HD ARG 62 1.066 -17.619 3.959 95 HE ARG 62 HE ARG 62 3.078 -16.190 2.267 96 1HH1 ARG 62 1HH2 ARG 62 2.173 -18.771 1.190 97 2HH1 ARG 62 2HH2 ARG 62 3.290 -19.907 1.866 98 1HH2 ARG 62 2HH1 ARG 62 4.353 -17.651 4.338 99 2HH2 ARG 62 1HH1 ARG 62 4.567 -19.252 3.721 100 H ILE 63 H ILE 63 -4.490 -16.787 1.798 101 HA ILE 63 HA ILE 63 -4.838 -19.727 2.073 102 HB ILE 63 HB ILE 63 -6.067 -17.385 3.570 103 1HG1 ILE 63 2HG1 ILE 63 -5.258 -19.248 5.441 104 2HG1 ILE 63 1HG1 ILE 63 -4.090 -19.547 4.185 105 1HG2 ILE 63 1HG2 ILE 63 -6.940 -20.266 3.643 106 2HG2 ILE 63 3HG2 ILE 63 -7.495 -18.981 4.722 107 3HG2 ILE 63 2HG2 ILE 63 -7.858 -18.899 3.008 108 1HD1 ILE 63 1HD1 ILE 63 -3.440 -17.131 4.176 109 2HD1 ILE 63 3HD1 ILE 63 -4.613 -16.822 5.438 110 3HD1 ILE 63 2HD1 ILE 63 -3.236 -17.857 5.758 111 H LEU 64 H LEU 64 -6.383 -16.745 1.182 112 HA LEU 64 HA LEU 64 -8.801 -17.512 0.103 113 1HB LEU 64 2HB LEU 64 -8.120 -15.172 0.435 114 2HB LEU 64 1HB LEU 64 -6.861 -15.309 -0.761 115 HG LEU 64 HG LEU 64 -8.656 -15.772 -2.488 116 1HD1 LEU 64 1HD1 LEU 64 -10.533 -14.895 -0.234 117 2HD1 LEU 64 3HD1 LEU 64 -11.005 -15.136 -1.905 118 3HD1 LEU 64 2HD1 LEU 64 -10.491 -16.500 -0.943 119 1HD2 LEU 64 1HD2 LEU 64 -7.680 -13.516 -2.255 120 2HD2 LEU 64 3HD2 LEU 64 -9.376 -13.408 -2.681 121 3HD2 LEU 64 2HD2 LEU 64 -8.871 -13.114 -1.029 122 H GLN 65 H GLN 65 -6.417 -16.518 -2.310 123 HA GLN 65 HA GLN 65 -7.523 -18.658 -3.937 124 1HB GLN 65 2HB GLN 65 -5.889 -17.795 -5.670 125 2HB GLN 65 1HB GLN 65 -6.964 -16.546 -5.109 126 1HG GLN 65 2HG GLN 65 -5.254 -15.470 -3.872 127 2HG GLN 65 1HG GLN 65 -4.239 -16.910 -3.790 128 1HE2 GLN 65 2HE2 GLN 65 -2.485 -15.633 -6.536 129 2HE2 GLN 65 1HE2 GLN 65 -2.412 -16.207 -4.938 130 H GLN 66 H GLN 66 -5.462 -18.810 -1.486 131 HA GLN 66 HA GLN 66 -3.409 -20.411 -2.883 132 1HB GLN 66 2HB GLN 66 -3.640 -19.256 -0.324 133 2HB GLN 66 1HB GLN 66 -3.724 -20.963 0.014 134 1HG GLN 66 2HG GLN 66 -1.373 -20.312 0.093 135 2HG GLN 66 1HG GLN 66 -1.602 -21.305 -1.332 136 1HE2 GLN 66 2HE2 GLN 66 -1.624 -17.511 -2.628 137 2HE2 GLN 66 1HE2 GLN 66 -2.938 -18.122 -1.746 138 H LEU 67 H LEU 67 -6.399 -20.940 -1.155 139 HA LEU 67 HA LEU 67 -6.072 -23.865 -1.367 140 1HB LEU 67 2HB LEU 67 -8.174 -23.950 -0.137 141 2HB LEU 67 1HB LEU 67 -7.119 -22.811 0.642 142 HG LEU 67 HG LEU 67 -8.455 -20.994 -0.740 143 1HD1 LEU 67 2HD1 LEU 67 -9.791 -22.663 -2.138 144 2HD1 LEU 67 1HD1 LEU 67 -10.472 -23.285 -0.657 145 3HD1 LEU 67 3HD1 LEU 67 -10.817 -21.647 -1.162 146 1HD2 LEU 67 2HD2 LEU 67 -9.711 -22.480 1.606 147 2HD2 LEU 67 1HD2 LEU 67 -8.501 -21.212 1.717 148 3HD2 LEU 67 3HD2 LEU 67 -10.095 -20.841 1.108 149 H LEU 68 H LEU 68 -7.526 -21.249 -2.988 150 HA LEU 68 HA LEU 68 -9.189 -22.934 -4.680 151 1HB LEU 68 2HB LEU 68 -8.257 -20.049 -5.015 152 2HB LEU 68 1HB LEU 68 -9.528 -20.770 -5.955 153 HG LEU 68 HG LEU 68 -9.709 -20.439 -2.915 154 1HD1 LEU 68 3HD1 LEU 68 -10.931 -18.714 -5.120 155 2HD1 LEU 68 2HD1 LEU 68 -11.237 -18.550 -3.403 156 3HD1 LEU 68 1HD1 LEU 68 -9.645 -18.211 -4.038 157 1HD2 LEU 68 2HD2 LEU 68 -11.841 -21.045 -5.046 158 2HD2 LEU 68 1HD2 LEU 68 -11.188 -22.233 -3.936 159 3HD2 LEU 68 3HD2 LEU 68 -12.131 -20.894 -3.324 160 H PHE 69 H PHE 69 -6.038 -21.462 -4.950 161 HA PHE 69 HA PHE 69 -5.782 -22.163 -7.703 162 1HB PHE 69 2HB PHE 69 -4.088 -20.557 -6.944 163 2HB PHE 69 1HB PHE 69 -3.917 -21.367 -5.400 164 HD1 PHE 69 HD2 PHE 69 -3.265 -22.076 -9.019 165 HD2 PHE 69 HD1 PHE 69 -2.023 -22.588 -4.979 166 HE1 PHE 69 HE2 PHE 69 -1.252 -23.234 -9.783 167 HE2 PHE 69 HE1 PHE 69 -0.010 -23.744 -5.735 168 HZ PHE 69 HZ PHE 69 0.392 -24.080 -8.148 169 H ILE 70 H ILE 70 -5.321 -23.872 -4.703 170 HA ILE 70 HA ILE 70 -4.124 -26.001 -6.266 171 HB ILE 70 HB ILE 70 -3.996 -27.208 -4.140 172 1HG1 ILE 70 2HG1 ILE 70 -4.511 -25.638 -2.089 173 2HG1 ILE 70 1HG1 ILE 70 -5.653 -24.949 -3.213 174 1HG2 ILE 70 2HG2 ILE 70 -2.188 -25.621 -4.762 175 2HG2 ILE 70 1HG2 ILE 70 -3.060 -24.309 -3.995 176 3HG2 ILE 70 3HG2 ILE 70 -2.403 -25.609 -3.022 177 1HD1 ILE 70 1HD1 ILE 70 -6.696 -27.211 -3.545 178 2HD1 ILE 70 3HD1 ILE 70 -5.504 -27.880 -2.455 179 3HD1 ILE 70 2HD1 ILE 70 -6.702 -26.728 -1.867 180 H HIS 71 H HIS 71 -7.205 -25.116 -4.992 181 HA HIS 71 HA HIS 71 -8.324 -27.752 -5.368 182 1HB HIS 71 2HB HIS 71 -9.392 -25.753 -4.054 183 2HB HIS 71 1HB HIS 71 -9.860 -25.108 -5.625 184 HD1 HIS 71 HD1 HIS 71 -11.318 -27.002 -3.060 185 HD2 HIS 71 HD2 HIS 71 -11.139 -27.371 -7.191 186 HE1 HIS 71 HE1 HIS 71 -13.183 -28.478 -3.828 187 H PHE 72 H PHE 72 -7.997 -24.947 -7.182 188 HA PHE 72 HA PHE 72 -9.269 -25.912 -9.621 189 1HB PHE 72 2HB PHE 72 -7.758 -23.431 -8.832 190 2HB PHE 72 1HB PHE 72 -7.711 -23.765 -10.514 191 HD1 PHE 72 HD2 PHE 72 -9.936 -23.077 -7.631 192 HD2 PHE 72 HD1 PHE 72 -9.810 -23.749 -11.839 193 HE1 PHE 72 HE2 PHE 72 -12.251 -22.296 -7.826 194 HE2 PHE 72 HE1 PHE 72 -12.121 -22.972 -12.026 195 HZ PHE 72 HZ PHE 72 -13.354 -22.246 -10.030 196 H ARG 73 H ARG 73 -5.887 -25.415 -8.771 197 HA ARG 73 HA ARG 73 -4.784 -26.426 -11.181 198 1HB ARG 73 2HB ARG 73 -3.382 -25.348 -9.402 199 2HB ARG 73 1HB ARG 73 -3.630 -26.745 -8.361 200 1HG ARG 73 2HG ARG 73 -2.479 -28.198 -9.949 201 2HG ARG 73 1HG ARG 73 -2.401 -26.916 -11.143 202 1HD ARG 73 2HD ARG 73 -0.211 -27.144 -10.068 203 2HD ARG 73 1HD ARG 73 -0.915 -25.617 -9.564 204 HE ARG 73 HE ARG 73 -1.546 -26.732 -7.417 205 1HH1 ARG 73 2HH1 ARG 73 -0.908 -29.435 -8.736 206 2HH1 ARG 73 1HH1 ARG 73 0.530 -29.903 -7.891 207 1HH2 ARG 73 1HH2 ARG 73 0.984 -26.640 -6.622 208 2HH2 ARG 73 2HH2 ARG 73 1.648 -28.234 -6.626 209 H ILE 74 H ILE 74 -5.870 -28.150 -8.287 210 HA ILE 74 HA ILE 74 -5.198 -30.738 -9.522 211 HB ILE 74 HB ILE 74 -6.545 -30.042 -6.867 212 1HG1 ILE 74 2HG1 ILE 74 -3.619 -30.503 -7.643 213 2HG1 ILE 74 1HG1 ILE 74 -4.279 -28.997 -7.085 214 1HG2 ILE 74 2HG2 ILE 74 -6.872 -32.403 -7.611 215 2HG2 ILE 74 1HG2 ILE 74 -5.140 -32.580 -7.818 216 3HG2 ILE 74 3HG2 ILE 74 -5.826 -32.339 -6.215 217 1HD1 ILE 74 3HD1 ILE 74 -4.814 -29.975 -4.873 218 2HD1 ILE 74 2HD1 ILE 74 -4.081 -31.496 -5.371 219 3HD1 ILE 74 1HD1 ILE 74 -3.097 -30.055 -5.234 220 H GLY 75 H GLY 75 -7.769 -28.603 -9.482 221 1HA GLY 75 2HA GLY 75 -9.842 -28.711 -10.599 222 2HA GLY 75 1HA GLY 75 -9.506 -30.398 -11.008 223 1HN NH2 76 1HT GLY 75 -9.180 -31.540 -8.521 224 2HN NH2 76 2HT GLY 75 -10.619 -31.402 -7.613 No H/Q in entry = 224 Start of MODEL 14 1 1H ACE 50A 1HA ACE 50A 4.264 4.902 6.054 2 2H ACE 50A 2HA ACE 50A 5.904 5.052 5.429 3 3H ACE 50A 3HA ACE 50A 5.228 3.456 5.726 4 H TYR 50 H TYR 50 2.854 3.528 4.632 5 HA TYR 50 HA TYR 50 1.506 3.622 2.703 6 1HB TYR 50 2HB TYR 50 2.617 5.895 2.159 7 2HB TYR 50 1HB TYR 50 3.826 5.001 1.262 8 HD1 TYR 50 HD1 TYR 50 3.255 3.815 -0.828 9 HD2 TYR 50 HD2 TYR 50 0.340 6.126 1.249 10 HE1 TYR 50 HE1 TYR 50 1.818 3.819 -2.826 11 HE2 TYR 50 HE2 TYR 50 -1.080 6.117 -0.740 12 HH TYR 50 HH TYR 50 -0.527 5.869 -3.409 13 H GLY 51 H GLY 51 1.470 1.465 2.370 14 1HA GLY 51 2HA GLY 51 1.956 -0.130 0.496 15 2HA GLY 51 1HA GLY 51 3.651 0.274 0.678 16 H ASP 52 H ASP 52 2.907 0.291 3.701 17 HA ASP 52 HA ASP 52 3.950 -2.368 4.244 18 1HB ASP 52 2HB ASP 52 2.669 -0.472 6.274 19 2HB ASP 52 1HB ASP 52 3.909 -1.676 6.575 20 H THR 53 H THR 53 0.953 -0.995 3.578 21 HA THR 53 HA THR 53 -0.699 -2.495 5.151 22 HB THR 53 HB THR 53 -1.650 -1.621 2.376 23 HG1 THR 53 HG1 THR 53 -1.325 0.606 3.746 24 1HG2 THR 53 2HG2 THR 53 -3.230 -2.041 4.353 25 2HG2 THR 53 1HG2 THR 53 -2.479 -0.707 5.205 26 3HG2 THR 53 3HG2 THR 53 -3.378 -0.416 3.720 27 H TRP 54 H TRP 54 0.892 -2.999 2.397 28 HA TRP 54 HA TRP 54 -0.603 -5.173 1.487 29 1HB TRP 54 2HB TRP 54 2.308 -4.443 0.927 30 2HB TRP 54 1HB TRP 54 1.542 -5.830 0.150 31 HD1 TRP 54 HD1 TRP 54 1.462 -2.042 0.194 32 HE1 TRP 54 HE1 TRP 54 0.035 -1.127 -1.665 33 HE3 TRP 54 HE3 TRP 54 -0.578 -6.398 -1.346 34 HZ2 TRP 54 HZ2 TRP 54 -1.698 -2.092 -3.506 35 HZ3 TRP 54 HZ3 TRP 54 -2.179 -6.334 -3.239 36 HH2 TRP 54 HH2 TRP 54 -2.739 -4.178 -4.318 37 H ALA 55 H ALA 55 1.532 -5.008 4.102 38 HA ALA 55 HA ALA 55 2.403 -7.777 4.084 39 1HB ALA 55 1HB ALA 55 3.488 -6.008 5.558 40 2HB ALA 55 3HB ALA 55 1.992 -5.886 6.474 41 3HB ALA 55 2HB ALA 55 2.924 -7.374 6.507 42 H GLY 56 H GLY 56 -0.446 -6.127 5.151 43 1HA GLY 56 2HA GLY 56 -1.570 -8.396 6.609 44 2HA GLY 56 1HA GLY 56 -2.468 -6.942 6.101 45 H VAL 57 H VAL 57 -2.006 -6.810 3.499 46 HA VAL 57 HA VAL 57 -3.845 -8.491 2.285 47 HB VAL 57 HB VAL 57 -1.388 -7.122 1.135 48 1HG1 VAL 57 2HG1 VAL 57 -3.969 -8.026 -0.218 49 2HG1 VAL 57 1HG1 VAL 57 -2.704 -7.101 -1.007 50 3HG1 VAL 57 3HG1 VAL 57 -2.387 -8.746 -0.480 51 1HG2 VAL 57 3HG2 VAL 57 -2.927 -5.556 2.354 52 2HG2 VAL 57 2HG2 VAL 57 -2.975 -5.245 0.632 53 3HG2 VAL 57 1HG2 VAL 57 -4.276 -6.134 1.402 54 H GLU 58 H GLU 58 -0.343 -8.882 2.347 55 HA GLU 58 HA GLU 58 -0.207 -11.293 0.883 56 1HB GLU 58 2HB GLU 58 1.442 -10.129 3.174 57 2HB GLU 58 1HB GLU 58 1.907 -11.629 2.429 58 1HG GLU 58 2HG GLU 58 1.429 -9.185 0.678 59 2HG GLU 58 1HG GLU 58 2.922 -9.298 1.591 60 H ALA 59 H ALA 59 -1.193 -10.782 4.130 61 HA ALA 59 HA ALA 59 -0.920 -13.599 4.860 62 1HB ALA 59 3HB ALA 59 -1.038 -11.755 6.587 63 2HB ALA 59 2HB ALA 59 -2.681 -11.394 6.093 64 3HB ALA 59 1HB ALA 59 -2.318 -12.933 6.854 65 H ILE 60 H ILE 60 -3.236 -11.662 3.341 66 HA ILE 60 HA ILE 60 -5.415 -13.607 3.480 67 HB ILE 60 HB ILE 60 -5.194 -11.267 1.516 68 1HG1 ILE 60 2HG1 ILE 60 -6.039 -11.058 4.459 69 2HG1 ILE 60 1HG1 ILE 60 -4.512 -10.487 3.850 70 1HG2 ILE 60 2HG2 ILE 60 -7.179 -12.777 1.352 71 2HG2 ILE 60 1HG2 ILE 60 -7.563 -12.460 3.036 72 3HG2 ILE 60 3HG2 ILE 60 -7.658 -11.167 1.848 73 1HD1 ILE 60 3HD1 ILE 60 -5.692 -8.963 2.295 74 2HD1 ILE 60 2HD1 ILE 60 -7.202 -9.430 3.046 75 3HD1 ILE 60 1HD1 ILE 60 -5.955 -8.639 4.002 76 H ILE 61 H ILE 61 -3.323 -12.371 0.890 77 HA ILE 61 HA ILE 61 -4.131 -14.169 -1.170 78 HB ILE 61 HB ILE 61 -2.200 -13.363 -2.327 79 1HG1 ILE 61 2HG1 ILE 61 -0.520 -11.974 -1.016 80 2HG1 ILE 61 1HG1 ILE 61 -1.063 -12.993 0.319 81 1HG2 ILE 61 1HG2 ILE 61 -3.928 -11.681 -1.973 82 2HG2 ILE 61 3HG2 ILE 61 -3.143 -11.123 -0.512 83 3HG2 ILE 61 2HG2 ILE 61 -2.337 -10.952 -2.055 84 1HD1 ILE 61 1HD1 ILE 61 -0.566 -15.029 -1.068 85 2HD1 ILE 61 3HD1 ILE 61 -0.088 -13.967 -2.372 86 3HD1 ILE 61 2HD1 ILE 61 0.839 -14.002 -0.867 87 H ARG 62 H ARG 62 -1.720 -14.462 1.421 88 HA ARG 62 HA ARG 62 -0.518 -16.871 0.628 89 1HB ARG 62 2HB ARG 62 -1.189 -15.713 3.343 90 2HB ARG 62 1HB ARG 62 -0.450 -17.294 3.258 91 1HG ARG 62 2HG ARG 62 0.894 -15.070 1.731 92 2HG ARG 62 1HG ARG 62 0.976 -15.014 3.478 93 1HD ARG 62 2HD ARG 62 2.935 -16.174 2.685 94 2HD ARG 62 1HD ARG 62 1.901 -17.373 3.448 95 HE ARG 62 HE ARG 62 1.455 -17.171 0.580 96 1HH1 ARG 62 1HH2 ARG 62 4.153 -17.875 2.415 97 2HH1 ARG 62 2HH2 ARG 62 4.392 -19.480 1.819 98 1HH2 ARG 62 2HH1 ARG 62 1.373 -19.512 0.046 99 2HH2 ARG 62 1HH1 ARG 62 2.773 -20.425 0.457 100 H ILE 63 H ILE 63 -3.762 -16.471 2.020 101 HA ILE 63 HA ILE 63 -4.088 -19.447 1.894 102 HB ILE 63 HB ILE 63 -5.371 -17.267 3.559 103 1HG1 ILE 63 2HG1 ILE 63 -4.502 -19.222 5.296 104 2HG1 ILE 63 1HG1 ILE 63 -3.321 -19.404 4.028 105 1HG2 ILE 63 2HG2 ILE 63 -6.148 -20.173 3.431 106 2HG2 ILE 63 1HG2 ILE 63 -6.719 -19.004 4.629 107 3HG2 ILE 63 3HG2 ILE 63 -7.116 -18.784 2.934 108 1HD1 ILE 63 2HD1 ILE 63 -2.772 -16.971 4.176 109 2HD1 ILE 63 1HD1 ILE 63 -3.947 -16.788 5.460 110 3HD1 ILE 63 3HD1 ILE 63 -2.523 -17.782 5.707 111 H LEU 64 H LEU 64 -5.109 -16.539 0.508 112 HA LEU 64 HA LEU 64 -7.744 -17.105 -0.353 113 1HB LEU 64 2HB LEU 64 -6.583 -14.854 -0.404 114 2HB LEU 64 1HB LEU 64 -5.566 -15.442 -1.702 115 HG LEU 64 HG LEU 64 -7.552 -15.728 -3.138 116 1HD1 LEU 64 2HD1 LEU 64 -9.036 -14.304 -0.853 117 2HD1 LEU 64 1HD1 LEU 64 -9.720 -14.656 -2.426 118 3HD1 LEU 64 3HD1 LEU 64 -9.317 -15.968 -1.340 119 1HD2 LEU 64 2HD2 LEU 64 -7.224 -12.927 -1.996 120 2HD2 LEU 64 1HD2 LEU 64 -6.262 -13.635 -3.282 121 3HD2 LEU 64 3HD2 LEU 64 -7.960 -13.304 -3.543 122 H GLN 65 H GLN 65 -5.462 -16.804 -3.037 123 HA GLN 65 HA GLN 65 -6.780 -19.054 -4.211 124 1HB GLN 65 2HB GLN 65 -5.068 -18.802 -6.057 125 2HB GLN 65 1HB GLN 65 -5.890 -17.302 -5.706 126 1HG GLN 65 2HG GLN 65 -3.199 -17.887 -4.408 127 2HG GLN 65 1HG GLN 65 -3.282 -17.262 -6.044 128 1HE2 GLN 65 2HE2 GLN 65 -3.097 -14.243 -4.018 129 2HE2 GLN 65 1HE2 GLN 65 -2.052 -15.457 -4.591 130 H GLN 66 H GLN 66 -4.748 -19.193 -1.715 131 HA GLN 66 HA GLN 66 -2.908 -21.229 -2.711 132 1HB GLN 66 2HB GLN 66 -3.384 -19.911 -0.156 133 2HB GLN 66 1HB GLN 66 -3.464 -21.630 0.126 134 1HG GLN 66 2HG GLN 66 -1.149 -20.974 0.425 135 2HG GLN 66 1HG GLN 66 -1.218 -21.875 -1.074 136 1HE2 GLN 66 2HE2 GLN 66 -1.223 -18.077 -2.264 137 2HE2 GLN 66 1HE2 GLN 66 -2.613 -18.857 -1.686 138 H LEU 67 H LEU 67 -6.051 -21.145 -1.220 139 HA LEU 67 HA LEU 67 -6.330 -24.073 -1.150 140 1HB LEU 67 2HB LEU 67 -8.466 -21.916 -0.870 141 2HB LEU 67 1HB LEU 67 -8.584 -23.577 -0.337 142 HG LEU 67 HG LEU 67 -6.580 -21.545 0.725 143 1HD1 LEU 67 3HD1 LEU 67 -9.140 -22.679 1.978 144 2HD1 LEU 67 2HD1 LEU 67 -8.004 -21.605 2.778 145 3HD1 LEU 67 1HD1 LEU 67 -8.912 -21.033 1.399 146 1HD2 LEU 67 3HD2 LEU 67 -7.234 -24.369 1.715 147 2HD2 LEU 67 2HD2 LEU 67 -5.736 -23.891 0.935 148 3HD2 LEU 67 1HD2 LEU 67 -6.145 -23.240 2.502 149 H LEU 68 H LEU 68 -6.899 -21.576 -3.255 150 HA LEU 68 HA LEU 68 -8.718 -23.017 -5.011 151 1HB LEU 68 2HB LEU 68 -7.114 -20.483 -5.383 152 2HB LEU 68 1HB LEU 68 -8.158 -21.120 -6.603 153 HG LEU 68 HG LEU 68 -9.179 -20.369 -3.808 154 1HD1 LEU 68 1HD1 LEU 68 -9.420 -18.771 -6.412 155 2HD1 LEU 68 3HD1 LEU 68 -10.191 -18.353 -4.892 156 3HD1 LEU 68 2HD1 LEU 68 -8.452 -18.275 -5.036 157 1HD2 LEU 68 3HD2 LEU 68 -10.665 -20.971 -6.426 158 2HD2 LEU 68 2HD2 LEU 68 -10.589 -22.057 -5.054 159 3HD2 LEU 68 1HD2 LEU 68 -11.425 -20.533 -4.912 160 H PHE 69 H PHE 69 -5.339 -22.557 -4.624 161 HA PHE 69 HA PHE 69 -4.666 -23.372 -7.214 162 1HB PHE 69 2HB PHE 69 -2.920 -22.533 -5.648 163 2HB PHE 69 1HB PHE 69 -3.350 -23.775 -4.470 164 HD1 PHE 69 HD2 PHE 69 -2.013 -23.344 -7.872 165 HD2 PHE 69 HD1 PHE 69 -2.173 -25.837 -4.432 166 HE1 PHE 69 HE2 PHE 69 -0.299 -24.792 -8.860 167 HE2 PHE 69 HE1 PHE 69 -0.463 -27.307 -5.422 168 HZ PHE 69 HZ PHE 69 0.478 -26.794 -7.630 169 H ILE 70 H ILE 70 -5.503 -25.175 -4.309 170 HA ILE 70 HA ILE 70 -5.113 -27.519 -6.025 171 HB ILE 70 HB ILE 70 -6.139 -28.721 -3.907 172 1HG1 ILE 70 2HG1 ILE 70 -6.727 -26.382 -3.012 173 2HG1 ILE 70 1HG1 ILE 70 -6.128 -27.636 -1.966 174 1HG2 ILE 70 3HG2 ILE 70 -3.337 -27.536 -3.932 175 2HG2 ILE 70 2HG2 ILE 70 -3.861 -28.876 -2.922 176 3HG2 ILE 70 1HG2 ILE 70 -3.830 -29.049 -4.668 177 1HD1 ILE 70 1HD1 ILE 70 -4.331 -25.472 -3.043 178 2HD1 ILE 70 3HD1 ILE 70 -5.060 -25.486 -1.448 179 3HD1 ILE 70 2HD1 ILE 70 -3.920 -26.721 -1.893 180 H HIS 71 H HIS 71 -7.615 -25.485 -5.025 181 HA HIS 71 HA HIS 71 -9.713 -27.429 -5.667 182 1HB HIS 71 2HB HIS 71 -9.715 -25.520 -3.947 183 2HB HIS 71 1HB HIS 71 -9.896 -24.434 -5.313 184 HD1 HIS 71 HD1 HIS 71 -11.890 -26.038 -2.929 185 HD2 HIS 71 HD2 HIS 71 -12.229 -25.306 -6.997 186 HE1 HIS 71 HE1 HIS 71 -14.295 -26.223 -3.575 187 H PHE 72 H PHE 72 -7.691 -25.359 -7.304 188 HA PHE 72 HA PHE 72 -9.383 -25.346 -9.758 189 1HB PHE 72 2HB PHE 72 -7.675 -23.257 -8.672 190 2HB PHE 72 1HB PHE 72 -6.958 -23.742 -10.163 191 HD1 PHE 72 HD2 PHE 72 -8.469 -23.596 -12.263 192 HD2 PHE 72 HD1 PHE 72 -9.760 -22.214 -8.445 193 HE1 PHE 72 HE2 PHE 72 -10.271 -22.317 -13.332 194 HE2 PHE 72 HE1 PHE 72 -11.566 -20.933 -9.515 195 HZ PHE 72 HZ PHE 72 -11.825 -20.982 -11.956 196 H ARG 73 H ARG 73 -6.124 -26.183 -8.629 197 HA ARG 73 HA ARG 73 -5.106 -27.094 -11.102 198 1HB ARG 73 2HB ARG 73 -4.644 -27.942 -8.240 199 2HB ARG 73 1HB ARG 73 -3.964 -28.945 -9.482 200 1HG ARG 73 2HG ARG 73 -3.431 -25.947 -9.305 201 2HG ARG 73 1HG ARG 73 -2.384 -27.176 -8.624 202 1HD ARG 73 2HD ARG 73 -2.172 -28.188 -10.952 203 2HD ARG 73 1HD ARG 73 -3.086 -26.826 -11.576 204 HE ARG 73 HE ARG 73 -0.486 -26.552 -10.119 205 1HH1 ARG 73 1HH2 ARG 73 -2.598 -25.642 -12.728 206 2HH1 ARG 73 2HH2 ARG 73 -1.536 -24.411 -13.304 207 1HH2 ARG 73 2HH1 ARG 73 0.846 -24.932 -10.813 208 2HH2 ARG 73 1HH1 ARG 73 0.413 -23.994 -12.189 209 H ILE 74 H ILE 74 -7.392 -28.664 -9.004 210 HA ILE 74 HA ILE 74 -7.354 -31.211 -10.420 211 HB ILE 74 HB ILE 74 -9.336 -30.010 -8.403 212 1HG1 ILE 74 2HG1 ILE 74 -6.896 -31.814 -8.139 213 2HG1 ILE 74 1HG1 ILE 74 -6.984 -30.165 -7.593 214 1HG2 ILE 74 1HG2 ILE 74 -10.303 -31.944 -9.674 215 2HG2 ILE 74 3HG2 ILE 74 -8.909 -32.919 -9.241 216 3HG2 ILE 74 2HG2 ILE 74 -10.030 -32.363 -8.003 217 1HD1 ILE 74 3HD1 ILE 74 -8.748 -30.732 -5.956 218 2HD1 ILE 74 2HD1 ILE 74 -8.650 -32.433 -6.418 219 3HD1 ILE 74 1HD1 ILE 74 -7.276 -31.641 -5.669 220 H GLY 75 H GLY 75 -8.680 -28.259 -11.054 221 1HA GLY 75 2HA GLY 75 -9.745 -28.748 -13.576 222 2HA GLY 75 1HA GLY 75 -11.099 -29.031 -12.485 223 1HN NH2 76 1HT GLY 75 -10.645 -26.959 -10.568 224 2HN NH2 76 2HT GLY 75 -10.808 -25.470 -11.384 No H/Q in entry = 224 Start of MODEL 15 1 1H ACE 50A 1HA ACE 50A 1.642 5.785 3.883 2 2H ACE 50A 2HA ACE 50A 1.912 6.075 2.158 3 3H ACE 50A 3HA ACE 50A 3.209 6.359 3.317 4 H TYR 50 H TYR 50 0.956 3.717 2.801 5 HA TYR 50 HA TYR 50 1.186 1.464 2.376 6 1HB TYR 50 2HB TYR 50 4.140 1.946 1.725 7 2HB TYR 50 1HB TYR 50 3.137 0.611 1.215 8 HD1 TYR 50 HD1 TYR 50 1.270 1.024 -0.483 9 HD2 TYR 50 HD2 TYR 50 4.124 4.021 0.541 10 HE1 TYR 50 HE1 TYR 50 0.668 2.304 -2.484 11 HE2 TYR 50 HE2 TYR 50 3.520 5.283 -1.453 12 HH TYR 50 HH TYR 50 1.771 5.518 -3.034 13 H GLY 51 H GLY 51 4.067 2.405 3.585 14 1HA GLY 51 2HA GLY 51 5.498 1.813 5.404 15 2HA GLY 51 1HA GLY 51 4.005 1.540 6.305 16 H ASP 52 H ASP 52 2.961 -0.473 5.950 17 HA ASP 52 HA ASP 52 4.204 -2.763 4.721 18 1HB ASP 52 2HB ASP 52 5.843 -2.493 6.574 19 2HB ASP 52 1HB ASP 52 4.544 -2.478 7.744 20 H THR 53 H THR 53 1.439 -1.359 5.521 21 HA THR 53 HA THR 53 0.124 -3.436 7.004 22 HB THR 53 HB THR 53 -0.819 -1.039 6.929 23 HG1 THR 53 HG1 THR 53 -2.224 -3.334 6.332 24 1HG2 THR 53 1HG2 THR 53 -1.555 -1.770 4.031 25 2HG2 THR 53 3HG2 THR 53 -1.992 -0.306 4.884 26 3HG2 THR 53 2HG2 THR 53 -0.319 -0.591 4.447 27 H TRP 54 H TRP 54 1.019 -3.009 3.972 28 HA TRP 54 HA TRP 54 -0.899 -4.623 2.721 29 1HB TRP 54 2HB TRP 54 1.977 -3.917 1.931 30 2HB TRP 54 1HB TRP 54 0.937 -4.861 0.865 31 HD1 TRP 54 HD1 TRP 54 1.342 -1.263 2.187 32 HE1 TRP 54 HE1 TRP 54 -0.338 0.251 1.039 33 HE3 TRP 54 HE3 TRP 54 -1.420 -4.809 -0.125 34 HZ2 TRP 54 HZ2 TRP 54 -2.505 -0.007 -0.587 35 HZ3 TRP 54 HZ3 TRP 54 -3.344 -4.112 -1.501 36 HH2 TRP 54 HH2 TRP 54 -3.889 -1.701 -1.732 37 H ALA 55 H ALA 55 1.681 -5.446 4.743 38 HA ALA 55 HA ALA 55 2.165 -8.141 3.821 39 1HB ALA 55 2HB ALA 55 2.385 -6.977 6.657 40 2HB ALA 55 1HB ALA 55 3.092 -8.493 6.133 41 3HB ALA 55 3HB ALA 55 3.676 -6.981 5.468 42 H GLY 56 H GLY 56 -0.286 -6.615 5.709 43 1HA GLY 56 2HA GLY 56 -1.470 -9.086 6.760 44 2HA GLY 56 1HA GLY 56 -2.209 -7.476 6.817 45 H VAL 57 H VAL 57 -1.693 -7.114 3.984 46 HA VAL 57 HA VAL 57 -4.154 -8.193 2.945 47 HB VAL 57 HB VAL 57 -1.860 -6.556 1.755 48 1HG1 VAL 57 3HG1 VAL 57 -4.672 -7.026 0.661 49 2HG1 VAL 57 2HG1 VAL 57 -3.478 -5.946 -0.043 50 3HG1 VAL 57 1HG1 VAL 57 -3.198 -7.677 -0.038 51 1HG2 VAL 57 3HG2 VAL 57 -4.578 -5.667 2.817 52 2HG2 VAL 57 2HG2 VAL 57 -3.037 -5.394 3.605 53 3HG2 VAL 57 1HG2 VAL 57 -3.389 -4.605 2.080 54 H GLU 58 H GLU 58 -0.714 -8.579 2.041 55 HA GLU 58 HA GLU 58 -1.204 -10.684 0.138 56 1HB GLU 58 2HB GLU 58 1.175 -9.766 1.717 57 2HB GLU 58 1HB GLU 58 1.241 -11.449 1.238 58 1HG GLU 58 2HG GLU 58 0.588 -10.554 -1.154 59 2HG GLU 58 1HG GLU 58 1.102 -8.995 -0.524 60 H ALA 59 H ALA 59 -1.361 -10.815 3.557 61 HA ALA 59 HA ALA 59 -0.914 -13.649 3.858 62 1HB ALA 59 3HB ALA 59 -2.768 -11.812 5.473 63 2HB ALA 59 2HB ALA 59 -2.212 -13.400 5.981 64 3HB ALA 59 1HB ALA 59 -1.066 -12.076 5.815 65 H ILE 60 H ILE 60 -3.506 -11.742 2.759 66 HA ILE 60 HA ILE 60 -5.564 -13.797 2.809 67 HB ILE 60 HB ILE 60 -5.454 -11.295 1.032 68 1HG1 ILE 60 2HG1 ILE 60 -6.505 -11.316 3.905 69 2HG1 ILE 60 1HG1 ILE 60 -4.884 -10.799 3.548 70 1HG2 ILE 60 1HG2 ILE 60 -7.362 -12.876 0.677 71 2HG2 ILE 60 3HG2 ILE 60 -7.781 -12.753 2.376 72 3HG2 ILE 60 2HG2 ILE 60 -7.926 -11.352 1.330 73 1HD1 ILE 60 2HD1 ILE 60 -5.736 -9.109 1.973 74 2HD1 ILE 60 1HD1 ILE 60 -7.384 -9.540 2.403 75 3HD1 ILE 60 3HD1 ILE 60 -6.304 -8.881 3.621 76 H ILE 61 H ILE 61 -3.628 -12.244 0.270 77 HA ILE 61 HA ILE 61 -4.298 -13.793 -1.911 78 HB ILE 61 HB ILE 61 -1.801 -12.327 -0.951 79 1HG1 ILE 61 2HG1 ILE 61 -2.321 -10.687 -2.775 80 2HG1 ILE 61 1HG1 ILE 61 -3.737 -11.616 -3.163 81 1HG2 ILE 61 3HG2 ILE 61 -2.047 -13.543 -3.647 82 2HG2 ILE 61 2HG2 ILE 61 -0.808 -12.399 -3.114 83 3HG2 ILE 61 1HG2 ILE 61 -0.912 -13.982 -2.363 84 1HD1 ILE 61 3HD1 ILE 61 -3.243 -10.263 -0.516 85 2HD1 ILE 61 2HD1 ILE 61 -4.284 -9.661 -1.785 86 3HD1 ILE 61 1HD1 ILE 61 -4.708 -11.135 -0.951 87 H ARG 62 H ARG 62 -1.887 -14.145 0.426 88 HA ARG 62 HA ARG 62 -0.412 -16.403 -0.235 89 1HB ARG 62 2HB ARG 62 -0.029 -14.790 1.596 90 2HB ARG 62 1HB ARG 62 -1.223 -15.652 2.555 91 1HG ARG 62 2HG ARG 62 0.113 -17.650 2.503 92 2HG ARG 62 1HG ARG 62 1.177 -16.977 1.268 93 1HD ARG 62 2HD ARG 62 1.806 -15.155 2.825 94 2HD ARG 62 1HD ARG 62 0.784 -15.886 4.070 95 HE ARG 62 HE ARG 62 2.703 -17.782 3.030 96 1HH1 ARG 62 1HH2 ARG 62 2.317 -18.070 5.740 97 2HH1 ARG 62 2HH2 ARG 62 3.570 -17.186 6.538 98 1HH2 ARG 62 2HH1 ARG 62 4.274 -15.297 3.658 99 2HH2 ARG 62 1HH1 ARG 62 4.733 -15.553 5.308 100 H ILE 63 H ILE 63 -3.685 -16.293 1.002 101 HA ILE 63 HA ILE 63 -3.696 -19.279 1.276 102 HB ILE 63 HB ILE 63 -5.083 -17.073 2.700 103 1HG1 ILE 63 2HG1 ILE 63 -4.684 -18.805 4.565 104 2HG1 ILE 63 1HG1 ILE 63 -3.773 -19.731 3.420 105 1HG2 ILE 63 2HG2 ILE 63 -6.289 -19.856 2.402 106 2HG2 ILE 63 1HG2 ILE 63 -6.794 -18.641 3.570 107 3HG2 ILE 63 3HG2 ILE 63 -7.001 -18.335 1.868 108 1HD1 ILE 63 2HD1 ILE 63 -3.131 -16.879 4.268 109 2HD1 ILE 63 1HD1 ILE 63 -2.283 -18.318 4.798 110 3HD1 ILE 63 3HD1 ILE 63 -2.193 -17.828 3.126 111 H LEU 64 H LEU 64 -5.064 -16.536 -0.182 112 HA LEU 64 HA LEU 64 -7.454 -17.242 -1.351 113 1HB LEU 64 2HB LEU 64 -6.504 -14.962 -1.223 114 2HB LEU 64 1HB LEU 64 -5.198 -15.455 -2.272 115 HG LEU 64 HG LEU 64 -8.004 -15.383 -3.294 116 1HD1 LEU 64 1HD1 LEU 64 -7.411 -13.121 -2.388 117 2HD1 LEU 64 3HD1 LEU 64 -5.919 -13.142 -3.306 118 3HD1 LEU 64 2HD1 LEU 64 -7.459 -13.081 -4.135 119 1HD2 LEU 64 3HD2 LEU 64 -5.305 -15.164 -4.702 120 2HD2 LEU 64 2HD2 LEU 64 -6.385 -16.548 -4.799 121 3HD2 LEU 64 1HD2 LEU 64 -6.866 -15.030 -5.482 122 H GLN 65 H GLN 65 -4.405 -17.116 -3.048 123 HA GLN 65 HA GLN 65 -5.568 -18.943 -5.021 124 1HB GLN 65 2HB GLN 65 -3.312 -18.597 -6.149 125 2HB GLN 65 1HB GLN 65 -4.172 -17.102 -5.846 126 1HG GLN 65 2HG GLN 65 -2.709 -16.393 -4.180 127 2HG GLN 65 1HG GLN 65 -2.285 -18.011 -3.659 128 1HE2 GLN 65 2HE2 GLN 65 0.350 -18.283 -6.003 129 2HE2 GLN 65 1HE2 GLN 65 -0.572 -19.076 -4.809 130 H GLN 66 H GLN 66 -4.168 -19.280 -2.115 131 HA GLN 66 HA GLN 66 -2.669 -21.726 -2.891 132 1HB GLN 66 2HB GLN 66 -3.043 -20.124 -0.404 133 2HB GLN 66 1HB GLN 66 -2.853 -21.841 -0.124 134 1HG GLN 66 2HG GLN 66 -0.653 -20.653 -0.097 135 2HG GLN 66 1HG GLN 66 -0.707 -21.787 -1.429 136 1HE2 GLN 66 2HE2 GLN 66 -0.108 -17.912 -2.260 137 2HE2 GLN 66 1HE2 GLN 66 -0.124 -18.508 -0.660 138 H LEU 67 H LEU 67 -5.810 -20.807 -1.725 139 HA LEU 67 HA LEU 67 -6.513 -23.649 -1.283 140 1HB LEU 67 2HB LEU 67 -8.579 -22.756 -0.351 141 2HB LEU 67 1HB LEU 67 -7.291 -21.790 0.300 142 HG LEU 67 HG LEU 67 -7.858 -20.206 -1.765 143 1HD1 LEU 67 2HD1 LEU 67 -9.651 -21.729 -2.752 144 2HD1 LEU 67 1HD1 LEU 67 -10.526 -21.606 -1.245 145 3HD1 LEU 67 3HD1 LEU 67 -10.315 -20.190 -2.251 146 1HD2 LEU 67 1HD2 LEU 67 -9.556 -20.314 0.748 147 2HD2 LEU 67 3HD2 LEU 67 -8.006 -19.523 0.563 148 3HD2 LEU 67 2HD2 LEU 67 -9.401 -18.923 -0.308 149 H LEU 68 H LEU 68 -6.942 -21.024 -3.455 150 HA LEU 68 HA LEU 68 -8.817 -22.509 -5.086 151 1HB LEU 68 2HB LEU 68 -7.162 -19.980 -5.590 152 2HB LEU 68 1HB LEU 68 -8.175 -20.643 -6.835 153 HG LEU 68 HG LEU 68 -9.158 -19.734 -4.098 154 1HD1 LEU 68 3HD1 LEU 68 -8.326 -17.861 -5.494 155 2HD1 LEU 68 2HD1 LEU 68 -9.337 -18.381 -6.830 156 3HD1 LEU 68 1HD1 LEU 68 -10.066 -17.787 -5.348 157 1HD2 LEU 68 1HD2 LEU 68 -10.699 -20.485 -6.663 158 2HD2 LEU 68 3HD2 LEU 68 -10.637 -21.489 -5.227 159 3HD2 LEU 68 2HD2 LEU 68 -11.428 -19.933 -5.169 160 H PHE 69 H PHE 69 -5.313 -22.034 -5.176 161 HA PHE 69 HA PHE 69 -5.125 -23.283 -7.727 162 1HB PHE 69 2HB PHE 69 -3.007 -22.282 -6.931 163 2HB PHE 69 1HB PHE 69 -3.221 -22.952 -5.327 164 HD1 PHE 69 HD2 PHE 69 -2.903 -24.323 -8.824 165 HD2 PHE 69 HD1 PHE 69 -1.781 -24.630 -4.725 166 HE1 PHE 69 HE2 PHE 69 -1.457 -26.231 -9.359 167 HE2 PHE 69 HE1 PHE 69 -0.331 -26.542 -5.268 168 HZ PHE 69 HZ PHE 69 -0.169 -27.343 -7.584 169 H ILE 70 H ILE 70 -5.403 -24.479 -4.439 170 HA ILE 70 HA ILE 70 -5.045 -27.137 -5.535 171 HB ILE 70 HB ILE 70 -5.421 -27.924 -3.264 172 1HG1 ILE 70 2HG1 ILE 70 -5.313 -25.943 -1.521 173 2HG1 ILE 70 1HG1 ILE 70 -6.110 -25.080 -2.811 174 1HG2 ILE 70 1HG2 ILE 70 -3.152 -27.225 -4.033 175 2HG2 ILE 70 3HG2 ILE 70 -3.484 -25.576 -3.529 176 3HG2 ILE 70 2HG2 ILE 70 -3.344 -26.845 -2.331 177 1HD1 ILE 70 1HD1 ILE 70 -7.092 -27.690 -1.623 178 2HD1 ILE 70 3HD1 ILE 70 -7.740 -26.091 -1.250 179 3HD1 ILE 70 2HD1 ILE 70 -7.931 -26.764 -2.850 180 H HIS 71 H HIS 71 -7.633 -25.089 -4.841 181 HA HIS 71 HA HIS 71 -9.617 -27.256 -4.857 182 1HB HIS 71 2HB HIS 71 -9.962 -25.062 -3.622 183 2HB HIS 71 1HB HIS 71 -10.034 -24.254 -5.185 184 HD1 HIS 71 HD1 HIS 71 -12.469 -23.562 -4.300 185 HD2 HIS 71 HD2 HIS 71 -11.940 -27.577 -5.232 186 HE1 HIS 71 HE1 HIS 71 -14.707 -24.642 -4.559 187 H PHE 72 H PHE 72 -8.075 -25.230 -7.017 188 HA PHE 72 HA PHE 72 -9.914 -25.876 -9.252 189 1HB PHE 72 2HB PHE 72 -8.031 -23.689 -8.773 190 2HB PHE 72 1HB PHE 72 -7.645 -24.403 -10.286 191 HD1 PHE 72 HD2 PHE 72 -9.673 -24.710 -11.960 192 HD2 PHE 72 HD1 PHE 72 -9.900 -22.335 -8.421 193 HE1 PHE 72 HE2 PHE 72 -11.637 -23.549 -12.855 194 HE2 PHE 72 HE1 PHE 72 -11.865 -21.176 -9.324 195 HZ PHE 72 HZ PHE 72 -12.737 -21.783 -11.544 196 H ARG 73 H ARG 73 -6.476 -26.178 -8.557 197 HA ARG 73 HA ARG 73 -5.669 -27.605 -10.807 198 1HB ARG 73 2HB ARG 73 -4.125 -26.792 -9.093 199 2HB ARG 73 1HB ARG 73 -4.730 -27.966 -7.936 200 1HG ARG 73 2HG ARG 73 -2.642 -28.739 -8.816 201 2HG ARG 73 1HG ARG 73 -3.893 -29.798 -9.428 202 1HD ARG 73 2HD ARG 73 -3.902 -28.467 -11.599 203 2HD ARG 73 1HD ARG 73 -2.593 -27.481 -10.967 204 HE ARG 73 HE ARG 73 -2.212 -29.914 -12.276 205 1HH1 ARG 73 2HH1 ARG 73 -1.819 -31.513 -10.124 206 2HH1 ARG 73 1HH1 ARG 73 -0.246 -31.182 -9.492 207 1HH2 ARG 73 1HH2 ARG 73 -0.099 -28.069 -11.141 208 2HH2 ARG 73 2HH2 ARG 73 0.782 -29.133 -10.101 209 H ILE 74 H ILE 74 -7.146 -29.057 -7.934 210 HA ILE 74 HA ILE 74 -6.852 -31.749 -9.037 211 HB ILE 74 HB ILE 74 -8.354 -30.679 -6.587 212 1HG1 ILE 74 2HG1 ILE 74 -5.533 -31.759 -7.050 213 2HG1 ILE 74 1HG1 ILE 74 -5.948 -30.134 -6.574 214 1HG2 ILE 74 2HG2 ILE 74 -7.445 -33.528 -7.259 215 2HG2 ILE 74 1HG2 ILE 74 -8.231 -33.019 -5.763 216 3HG2 ILE 74 3HG2 ILE 74 -9.112 -32.973 -7.270 217 1HD1 ILE 74 2HD1 ILE 74 -6.817 -30.918 -4.403 218 2HD1 ILE 74 1HD1 ILE 74 -6.388 -32.573 -4.814 219 3HD1 ILE 74 3HD1 ILE 74 -5.135 -31.368 -4.620 220 H GLY 75 H GLY 75 -9.027 -29.283 -9.476 221 1HA GLY 75 2HA GLY 75 -10.617 -29.941 -11.460 222 2HA GLY 75 1HA GLY 75 -11.255 -31.117 -10.307 223 1HN NH2 76 1HT GLY 75 -10.371 -27.652 -10.087 224 2HN NH2 76 2HT GLY 75 -11.843 -27.183 -9.360 No H/Q in entry = 224 Start of MODEL 16 1 1H ACE 50A 1HA ACE 50A 8.201 2.863 7.287 2 2H ACE 50A 2HA ACE 50A 8.161 2.517 5.555 3 3H ACE 50A 3HA ACE 50A 7.597 1.310 6.713 4 H TYR 50 H TYR 50 6.886 4.485 5.362 5 HA TYR 50 HA TYR 50 4.272 4.664 6.617 6 1HB TYR 50 2HB TYR 50 5.446 6.243 4.269 7 2HB TYR 50 1HB TYR 50 4.012 6.685 5.168 8 HD1 TYR 50 HD1 TYR 50 4.318 6.874 7.797 9 HD2 TYR 50 HD2 TYR 50 7.537 7.097 5.009 10 HE1 TYR 50 HE1 TYR 50 5.699 8.015 9.468 11 HE2 TYR 50 HE2 TYR 50 8.904 8.234 6.690 12 HH TYR 50 HH TYR 50 8.370 9.712 8.794 13 H GLY 51 H GLY 51 4.053 2.272 5.617 14 1HA GLY 51 2HA GLY 51 1.726 2.115 4.139 15 2HA GLY 51 1HA GLY 51 2.931 2.319 2.888 16 H ASP 52 H ASP 52 3.477 0.343 5.750 17 HA ASP 52 HA ASP 52 3.995 -1.954 3.962 18 1HB ASP 52 2HB ASP 52 5.501 -1.525 5.917 19 2HB ASP 52 1HB ASP 52 4.141 -1.745 7.008 20 H THR 53 H THR 53 1.263 -0.842 4.290 21 HA THR 53 HA THR 53 -0.314 -2.495 5.852 22 HB THR 53 HB THR 53 -1.299 -1.208 3.234 23 HG1 THR 53 HG1 THR 53 -1.066 0.685 5.078 24 1HG2 THR 53 3HG2 THR 53 -2.233 -0.888 6.156 25 2HG2 THR 53 2HG2 THR 53 -3.092 -0.327 4.724 26 3HG2 THR 53 1HG2 THR 53 -2.931 -2.042 5.036 27 H TRP 54 H TRP 54 1.155 -2.815 3.037 28 HA TRP 54 HA TRP 54 -0.416 -4.771 1.885 29 1HB TRP 54 2HB TRP 54 2.598 -4.279 1.598 30 2HB TRP 54 1HB TRP 54 1.736 -5.422 0.572 31 HD1 TRP 54 HD1 TRP 54 2.145 -1.637 1.090 32 HE1 TRP 54 HE1 TRP 54 0.918 -0.403 -0.700 33 HE3 TRP 54 HE3 TRP 54 -0.352 -5.549 -0.925 34 HZ2 TRP 54 HZ2 TRP 54 -0.869 -0.963 -2.702 35 HZ3 TRP 54 HZ3 TRP 54 -1.859 -5.134 -2.838 36 HH2 TRP 54 HH2 TRP 54 -2.123 -2.837 -3.733 37 H ALA 55 H ALA 55 1.710 -5.030 4.529 38 HA ALA 55 HA ALA 55 2.326 -7.844 4.357 39 1HB ALA 55 1HB ALA 55 1.930 -6.097 6.856 40 2HB ALA 55 3HB ALA 55 2.721 -7.665 6.838 41 3HB ALA 55 2HB ALA 55 3.456 -6.303 6.008 42 H GLY 56 H GLY 56 -0.450 -6.054 5.308 43 1HA GLY 56 2HA GLY 56 -1.861 -8.252 6.611 44 2HA GLY 56 1HA GLY 56 -2.603 -6.734 6.051 45 H VAL 57 H VAL 57 -1.985 -6.593 3.515 46 HA VAL 57 HA VAL 57 -3.831 -8.150 2.159 47 HB VAL 57 HB VAL 57 -1.257 -6.827 1.206 48 1HG1 VAL 57 2HG1 VAL 57 -3.743 -7.630 -0.380 49 2HG1 VAL 57 1HG1 VAL 57 -2.381 -6.735 -1.037 50 3HG1 VAL 57 3HG1 VAL 57 -2.166 -8.398 -0.521 51 1HG2 VAL 57 2HG2 VAL 57 -4.127 -5.774 1.289 52 2HG2 VAL 57 1HG2 VAL 57 -2.827 -5.246 2.338 53 3HG2 VAL 57 3HG2 VAL 57 -2.761 -4.902 0.623 54 H GLU 58 H GLU 58 -0.311 -8.743 2.379 55 HA GLU 58 HA GLU 58 -0.463 -11.134 0.833 56 1HB GLU 58 2HB GLU 58 1.572 -9.889 2.617 57 2HB GLU 58 1HB GLU 58 1.661 -11.637 2.635 58 1HG GLU 58 2HG GLU 58 1.511 -11.421 0.000 59 2HG GLU 58 1HG GLU 58 2.004 -9.760 0.288 60 H ALA 59 H ALA 59 -1.435 -10.629 4.081 61 HA ALA 59 HA ALA 59 -1.168 -13.470 4.784 62 1HB ALA 59 1HB ALA 59 -1.250 -11.644 6.557 63 2HB ALA 59 3HB ALA 59 -2.886 -11.251 6.059 64 3HB ALA 59 2HB ALA 59 -2.550 -12.801 6.806 65 H ILE 60 H ILE 60 -3.323 -11.484 3.145 66 HA ILE 60 HA ILE 60 -5.585 -13.357 3.285 67 HB ILE 60 HB ILE 60 -5.293 -11.031 1.288 68 1HG1 ILE 60 2HG1 ILE 60 -6.135 -10.742 4.219 69 2HG1 ILE 60 1HG1 ILE 60 -4.617 -10.210 3.572 70 1HG2 ILE 60 1HG2 ILE 60 -7.273 -12.543 1.128 71 2HG2 ILE 60 3HG2 ILE 60 -7.686 -12.196 2.798 72 3HG2 ILE 60 2HG2 ILE 60 -7.774 -10.930 1.585 73 1HD1 ILE 60 2HD1 ILE 60 -5.780 -8.685 2.015 74 2HD1 ILE 60 1HD1 ILE 60 -7.311 -9.163 2.720 75 3HD1 ILE 60 3HD1 ILE 60 -6.111 -8.346 3.705 76 H ILE 61 H ILE 61 -3.468 -12.100 0.722 77 HA ILE 61 HA ILE 61 -4.251 -13.931 -1.301 78 HB ILE 61 HB ILE 61 -2.328 -13.201 -2.450 79 1HG1 ILE 61 2HG1 ILE 61 -0.642 -11.759 -1.104 80 2HG1 ILE 61 1HG1 ILE 61 -1.180 -12.817 0.210 81 1HG2 ILE 61 2HG2 ILE 61 -4.039 -11.506 -2.208 82 2HG2 ILE 61 1HG2 ILE 61 -3.308 -10.910 -0.732 83 3HG2 ILE 61 3HG2 ILE 61 -2.448 -10.781 -2.251 84 1HD1 ILE 61 2HD1 ILE 61 -0.689 -14.808 -1.223 85 2HD1 ILE 61 1HD1 ILE 61 -0.184 -13.711 -2.484 86 3HD1 ILE 61 3HD1 ILE 61 0.707 -13.790 -0.956 87 H ARG 62 H ARG 62 -1.804 -14.341 1.309 88 HA ARG 62 HA ARG 62 -0.718 -16.740 0.304 89 1HB ARG 62 2HB ARG 62 0.068 -15.295 2.280 90 2HB ARG 62 1HB ARG 62 -1.150 -16.089 3.260 91 1HG ARG 62 2HG ARG 62 0.810 -17.746 1.668 92 2HG ARG 62 1HG ARG 62 1.378 -16.947 3.113 93 1HD ARG 62 2HD ARG 62 -0.089 -18.198 4.541 94 2HD ARG 62 1HD ARG 62 -1.072 -18.768 3.208 95 HE ARG 62 HE ARG 62 0.627 -20.345 2.647 96 1HH1 ARG 62 1HH2 ARG 62 2.997 -18.629 3.200 97 2HH1 ARG 62 2HH2 ARG 62 3.710 -19.402 4.571 98 1HH2 ARG 62 2HH1 ARG 62 0.796 -21.216 5.280 99 2HH2 ARG 62 1HH1 ARG 62 2.428 -20.928 5.785 100 H ILE 63 H ILE 63 -3.837 -16.216 1.888 101 HA ILE 63 HA ILE 63 -4.254 -19.212 1.749 102 HB ILE 63 HB ILE 63 -4.203 -18.167 4.037 103 1HG1 ILE 63 2HG1 ILE 63 -7.083 -18.874 3.510 104 2HG1 ILE 63 1HG1 ILE 63 -5.841 -20.030 3.127 105 1HG2 ILE 63 2HG2 ILE 63 -6.629 -16.631 3.055 106 2HG2 ILE 63 1HG2 ILE 63 -6.056 -16.676 4.720 107 3HG2 ILE 63 3HG2 ILE 63 -5.068 -15.931 3.472 108 1HD1 ILE 63 1HD1 ILE 63 -6.138 -18.684 5.825 109 2HD1 ILE 63 3HD1 ILE 63 -6.660 -20.324 5.437 110 3HD1 ILE 63 2HD1 ILE 63 -4.949 -19.915 5.402 111 H LEU 64 H LEU 64 -4.504 -17.010 -0.200 112 HA LEU 64 HA LEU 64 -7.385 -17.180 -0.828 113 1HB LEU 64 2HB LEU 64 -6.129 -14.978 -0.912 114 2HB LEU 64 1HB LEU 64 -5.075 -15.637 -2.143 115 HG LEU 64 HG LEU 64 -7.182 -15.964 -3.580 116 1HD1 LEU 64 1HD1 LEU 64 -8.361 -14.135 -1.432 117 2HD1 LEU 64 3HD1 LEU 64 -9.157 -14.570 -2.933 118 3HD1 LEU 64 2HD1 LEU 64 -8.850 -15.797 -1.719 119 1HD2 LEU 64 3HD2 LEU 64 -6.434 -13.134 -2.771 120 2HD2 LEU 64 2HD2 LEU 64 -5.600 -14.103 -3.974 121 3HD2 LEU 64 1HD2 LEU 64 -7.251 -13.590 -4.254 122 H GLN 65 H GLN 65 -5.064 -17.022 -3.443 123 HA GLN 65 HA GLN 65 -6.280 -19.331 -4.535 124 1HB GLN 65 2HB GLN 65 -4.516 -19.175 -6.310 125 2HB GLN 65 1HB GLN 65 -5.170 -17.588 -5.992 126 1HG GLN 65 2HG GLN 65 -3.210 -17.019 -4.595 127 2HG GLN 65 1HG GLN 65 -2.611 -18.668 -4.692 128 1HE2 GLN 65 2HE2 GLN 65 -0.701 -16.779 -7.160 129 2HE2 GLN 65 1HE2 GLN 65 -0.842 -16.811 -5.468 130 H GLN 66 H GLN 66 -4.285 -19.369 -1.998 131 HA GLN 66 HA GLN 66 -2.548 -21.552 -2.865 132 1HB GLN 66 2HB GLN 66 -3.229 -20.236 -0.233 133 2HB GLN 66 1HB GLN 66 -2.657 -21.871 -0.113 134 1HG GLN 66 2HG GLN 66 -0.719 -20.334 0.041 135 2HG GLN 66 1HG GLN 66 -0.583 -21.241 -1.448 136 1HE2 GLN 66 2HE2 GLN 66 -1.958 -17.413 -1.963 137 2HE2 GLN 66 1HE2 GLN 66 -2.649 -18.441 -0.806 138 H LEU 67 H LEU 67 -5.731 -21.317 -1.387 139 HA LEU 67 HA LEU 67 -5.874 -24.276 -1.241 140 1HB LEU 67 2HB LEU 67 -8.096 -23.864 -0.285 141 2HB LEU 67 1HB LEU 67 -6.869 -22.981 0.570 142 HG LEU 67 HG LEU 67 -7.615 -20.940 -0.957 143 1HD1 LEU 67 2HD1 LEU 67 -9.174 -22.288 -2.483 144 2HD1 LEU 67 1HD1 LEU 67 -10.124 -22.694 -1.079 145 3HD1 LEU 67 3HD1 LEU 67 -10.021 -21.036 -1.614 146 1HD2 LEU 67 3HD2 LEU 67 -7.976 -21.076 1.489 147 2HD2 LEU 67 2HD2 LEU 67 -9.349 -20.349 0.698 148 3HD2 LEU 67 1HD2 LEU 67 -9.438 -22.019 1.238 149 H LEU 68 H LEU 68 -6.697 -21.784 -3.310 150 HA LEU 68 HA LEU 68 -8.637 -23.275 -4.888 151 1HB LEU 68 2HB LEU 68 -7.128 -20.708 -5.412 152 2HB LEU 68 1HB LEU 68 -8.191 -21.388 -6.577 153 HG LEU 68 HG LEU 68 -9.109 -20.560 -3.778 154 1HD1 LEU 68 1HD1 LEU 68 -9.464 -19.060 -6.415 155 2HD1 LEU 68 3HD1 LEU 68 -10.175 -18.594 -4.880 156 3HD1 LEU 68 2HD1 LEU 68 -8.437 -18.540 -5.088 157 1HD2 LEU 68 3HD2 LEU 68 -10.704 -21.289 -6.282 158 2HD2 LEU 68 2HD2 LEU 68 -10.547 -22.307 -4.864 159 3HD2 LEU 68 1HD2 LEU 68 -11.389 -20.783 -4.752 160 H PHE 69 H PHE 69 -5.242 -22.782 -4.757 161 HA PHE 69 HA PHE 69 -4.780 -23.571 -7.403 162 1HB PHE 69 2HB PHE 69 -2.905 -22.703 -6.022 163 2HB PHE 69 1HB PHE 69 -3.196 -23.929 -4.786 164 HD1 PHE 69 HD1 PHE 69 -2.214 -23.536 -8.340 165 HD2 PHE 69 HD2 PHE 69 -1.978 -25.971 -4.861 166 HE1 PHE 69 HE1 PHE 69 -0.610 -25.012 -9.488 167 HE2 PHE 69 HE2 PHE 69 -0.382 -27.455 -6.011 168 HZ PHE 69 HZ PHE 69 0.298 -26.975 -8.322 169 H ILE 70 H ILE 70 -5.329 -25.386 -4.442 170 HA ILE 70 HA ILE 70 -5.094 -27.716 -6.218 171 HB ILE 70 HB ILE 70 -5.815 -28.956 -4.026 172 1HG1 ILE 70 2HG1 ILE 70 -6.382 -26.641 -3.026 173 2HG1 ILE 70 1HG1 ILE 70 -5.631 -27.880 -2.065 174 1HG2 ILE 70 3HG2 ILE 70 -3.091 -27.644 -4.372 175 2HG2 ILE 70 2HG2 ILE 70 -3.416 -29.016 -3.327 176 3HG2 ILE 70 1HG2 ILE 70 -3.603 -29.169 -5.064 177 1HD1 ILE 70 1HD1 ILE 70 -4.058 -25.616 -3.299 178 2HD1 ILE 70 3HD1 ILE 70 -4.578 -25.724 -1.625 179 3HD1 ILE 70 2HD1 ILE 70 -3.450 -26.882 -2.265 180 H HIS 71 H HIS 71 -7.486 -25.709 -4.939 181 HA HIS 71 HA HIS 71 -9.616 -27.701 -5.368 182 1HB HIS 71 2HB HIS 71 -9.528 -25.926 -3.516 183 2HB HIS 71 1HB HIS 71 -9.855 -24.728 -4.746 184 HD1 HIS 71 HD1 HIS 71 -11.583 -26.906 -2.490 185 HD2 HIS 71 HD2 HIS 71 -12.313 -25.264 -6.232 186 HE1 HIS 71 HE1 HIS 71 -14.031 -27.034 -2.969 187 H PHE 72 H PHE 72 -7.822 -25.608 -7.242 188 HA PHE 72 HA PHE 72 -9.941 -25.499 -9.360 189 1HB PHE 72 2HB PHE 72 -8.286 -23.370 -8.439 190 2HB PHE 72 1HB PHE 72 -7.503 -23.872 -9.910 191 HD1 PHE 72 HD1 PHE 72 -10.571 -22.695 -8.310 192 HD2 PHE 72 HD2 PHE 72 -8.668 -23.379 -12.058 193 HE1 PHE 72 HE1 PHE 72 -12.313 -21.387 -9.408 194 HE2 PHE 72 HE2 PHE 72 -10.423 -22.068 -13.172 195 HZ PHE 72 HZ PHE 72 -12.251 -21.067 -11.859 196 H ARG 73 H ARG 73 -6.479 -26.068 -8.819 197 HA ARG 73 HA ARG 73 -5.730 -26.989 -11.340 198 1HB ARG 73 2HB ARG 73 -4.930 -27.886 -8.572 199 2HB ARG 73 1HB ARG 73 -4.245 -28.683 -9.933 200 1HG ARG 73 2HG ARG 73 -4.195 -25.645 -9.851 201 2HG ARG 73 1HG ARG 73 -3.012 -26.578 -8.957 202 1HD ARG 73 2HD ARG 73 -3.522 -26.946 -11.947 203 2HD ARG 73 1HD ARG 73 -2.229 -25.949 -11.280 204 HE ARG 73 HE ARG 73 -1.975 -28.404 -9.994 205 1HH1 ARG 73 1HH2 ARG 73 -2.731 -29.997 -12.145 206 2HH1 ARG 73 2HH2 ARG 73 -1.380 -30.044 -13.221 207 1HH2 ARG 73 2HH1 ARG 73 0.064 -27.173 -11.803 208 2HH2 ARG 73 1HH1 ARG 73 0.259 -28.376 -13.029 209 H ILE 74 H ILE 74 -7.585 -28.831 -9.018 210 HA ILE 74 HA ILE 74 -7.448 -31.267 -10.641 211 HB ILE 74 HB ILE 74 -9.141 -30.604 -8.176 212 1HG1 ILE 74 2HG1 ILE 74 -6.346 -31.805 -8.479 213 2HG1 ILE 74 1HG1 ILE 74 -6.686 -30.248 -7.777 214 1HG2 ILE 74 1HG2 ILE 74 -9.854 -32.651 -9.444 215 2HG2 ILE 74 3HG2 ILE 74 -8.215 -33.272 -9.342 216 3HG2 ILE 74 2HG2 ILE 74 -9.181 -33.071 -7.884 217 1HD1 ILE 74 1HD1 ILE 74 -7.953 -31.276 -5.926 218 2HD1 ILE 74 3HD1 ILE 74 -7.585 -32.883 -6.545 219 3HD1 ILE 74 2HD1 ILE 74 -6.297 -31.844 -5.973 220 H GLY 75 H GLY 75 -9.474 -28.567 -10.506 221 1HA GLY 75 2HA GLY 75 -11.738 -29.948 -11.885 222 2HA GLY 75 1HA GLY 75 -11.795 -28.316 -11.233 223 1HN NH2 76 1HT GLY 75 -9.378 -27.369 -12.532 224 2HN NH2 76 2HT GLY 75 -9.727 -27.272 -14.198 No H/Q in entry = 224 Start of MODEL 17 1 1H ACE 50A 1HA ACE 50A 6.763 5.409 4.774 2 2H ACE 50A 2HA ACE 50A 5.733 6.475 5.744 3 3H ACE 50A 3HA ACE 50A 5.900 6.742 4.009 4 H TYR 50 H TYR 50 4.846 4.281 6.317 5 HA TYR 50 HA TYR 50 3.236 2.608 6.200 6 1HB TYR 50 2HB TYR 50 1.928 5.043 4.966 7 2HB TYR 50 1HB TYR 50 1.024 3.549 5.042 8 HD1 TYR 50 HD2 TYR 50 0.547 2.463 7.194 9 HD2 TYR 50 HD1 TYR 50 2.448 6.266 7.050 10 HE1 TYR 50 HE2 TYR 50 0.024 2.803 9.553 11 HE2 TYR 50 HE1 TYR 50 1.921 6.606 9.429 12 HH TYR 50 HH TYR 50 0.583 4.078 11.409 13 H GLY 51 H GLY 51 5.080 2.610 3.782 14 1HA GLY 51 2HA GLY 51 3.352 1.541 1.643 15 2HA GLY 51 1HA GLY 51 5.107 1.642 1.589 16 H ASP 52 H ASP 52 3.859 0.226 4.401 17 HA ASP 52 HA ASP 52 4.611 -2.507 3.424 18 1HB ASP 52 2HB ASP 52 5.256 -3.017 5.726 19 2HB ASP 52 1HB ASP 52 6.018 -1.505 5.273 20 H THR 53 H THR 53 1.957 -1.528 2.957 21 HA THR 53 HA THR 53 0.253 -2.760 4.954 22 HB THR 53 HB THR 53 -1.530 -1.937 3.159 23 HG1 THR 53 HG1 THR 53 -0.514 -1.649 1.299 24 1HG2 THR 53 2HG2 THR 53 0.653 0.140 3.850 25 2HG2 THR 53 1HG2 THR 53 -1.013 0.503 3.453 26 3HG2 THR 53 3HG2 THR 53 -0.623 -0.280 4.975 27 H TRP 54 H TRP 54 1.310 -3.345 1.985 28 HA TRP 54 HA TRP 54 -0.296 -5.430 1.238 29 1HB TRP 54 2HB TRP 54 2.717 -5.125 0.681 30 2HB TRP 54 1HB TRP 54 1.676 -6.229 -0.213 31 HD1 TRP 54 HD1 TRP 54 2.519 -2.522 0.026 32 HE1 TRP 54 HE1 TRP 54 1.168 -1.217 -1.635 33 HE3 TRP 54 HE3 TRP 54 -0.671 -6.179 -1.361 34 HZ2 TRP 54 HZ2 TRP 54 -0.963 -1.641 -3.302 35 HZ3 TRP 54 HZ3 TRP 54 -2.411 -5.667 -3.041 36 HH2 TRP 54 HH2 TRP 54 -2.555 -3.392 -4.014 37 H ALA 55 H ALA 55 1.939 -5.612 3.779 38 HA ALA 55 HA ALA 55 2.420 -8.461 3.719 39 1HB ALA 55 2HB ALA 55 2.290 -6.570 6.145 40 2HB ALA 55 1HB ALA 55 2.991 -8.177 6.149 41 3HB ALA 55 3HB ALA 55 3.745 -6.900 5.211 42 H GLY 56 H GLY 56 -0.160 -6.459 4.858 43 1HA GLY 56 2HA GLY 56 -1.587 -8.508 6.352 44 2HA GLY 56 1HA GLY 56 -2.296 -6.991 5.745 45 H VAL 57 H VAL 57 -1.928 -7.035 3.177 46 HA VAL 57 HA VAL 57 -3.920 -8.598 2.083 47 HB VAL 57 HB VAL 57 -1.410 -7.360 0.902 48 1HG1 VAL 57 1HG1 VAL 57 -3.859 -8.441 -0.582 49 2HG1 VAL 57 3HG1 VAL 57 -2.554 -7.530 -1.330 50 3HG1 VAL 57 2HG1 VAL 57 -2.239 -9.120 -0.667 51 1HG2 VAL 57 1HG2 VAL 57 -3.034 -5.765 1.911 52 2HG2 VAL 57 3HG2 VAL 57 -2.983 -5.560 0.172 53 3HG2 VAL 57 2HG2 VAL 57 -4.320 -6.418 0.918 54 H GLU 58 H GLU 58 -0.419 -9.306 2.014 55 HA GLU 58 HA GLU 58 -0.818 -11.731 0.606 56 1HB GLU 58 2HB GLU 58 1.416 -10.476 2.034 57 2HB GLU 58 1HB GLU 58 1.399 -12.183 2.411 58 1HG GLU 58 2HG GLU 58 0.966 -12.239 -0.334 59 2HG GLU 58 1HG GLU 58 1.943 -10.800 -0.165 60 H ALA 59 H ALA 59 -1.345 -11.055 3.942 61 HA ALA 59 HA ALA 59 -1.236 -13.848 4.760 62 1HB ALA 59 1HB ALA 59 -1.139 -11.939 6.410 63 2HB ALA 59 3HB ALA 59 -2.784 -11.496 5.999 64 3HB ALA 59 2HB ALA 59 -2.468 -13.019 6.808 65 H ILE 60 H ILE 60 -3.391 -12.040 2.999 66 HA ILE 60 HA ILE 60 -5.684 -13.856 3.451 67 HB ILE 60 HB ILE 60 -5.533 -11.609 1.358 68 1HG1 ILE 60 2HG1 ILE 60 -6.112 -11.141 4.329 69 2HG1 ILE 60 1HG1 ILE 60 -4.613 -10.722 3.562 70 1HG2 ILE 60 3HG2 ILE 60 -7.561 -13.073 1.474 71 2HG2 ILE 60 2HG2 ILE 60 -7.789 -12.618 3.153 72 3HG2 ILE 60 1HG2 ILE 60 -7.961 -11.419 1.885 73 1HD1 ILE 60 1HD1 ILE 60 -5.812 -9.241 1.995 74 2HD1 ILE 60 3HD1 ILE 60 -7.310 -9.587 2.842 75 3HD1 ILE 60 2HD1 ILE 60 -5.987 -8.791 3.684 76 H ILE 61 H ILE 61 -3.638 -12.753 0.786 77 HA ILE 61 HA ILE 61 -4.629 -14.675 -1.103 78 HB ILE 61 HB ILE 61 -2.788 -14.019 -2.444 79 1HG1 ILE 61 2HG1 ILE 61 -0.965 -12.557 -1.313 80 2HG1 ILE 61 1HG1 ILE 61 -1.434 -13.511 0.094 81 1HG2 ILE 61 2HG2 ILE 61 -4.409 -12.210 -2.109 82 2HG2 ILE 61 1HG2 ILE 61 -3.505 -11.617 -0.735 83 3HG2 ILE 61 3HG2 ILE 61 -2.799 -11.575 -2.331 84 1HD1 ILE 61 3HD1 ILE 61 -0.669 -14.657 -2.564 85 2HD1 ILE 61 2HD1 ILE 61 0.364 -14.588 -1.127 86 3HD1 ILE 61 1HD1 ILE 61 -1.060 -15.602 -1.147 87 H ARG 62 H ARG 62 -2.186 -14.846 1.402 88 HA ARG 62 HA ARG 62 -0.918 -17.244 0.764 89 1HB ARG 62 2HB ARG 62 -1.662 -15.958 3.393 90 2HB ARG 62 1HB ARG 62 -0.860 -17.508 3.387 91 1HG ARG 62 2HG ARG 62 0.324 -15.207 1.818 92 2HG ARG 62 1HG ARG 62 0.587 -15.337 3.547 93 1HD ARG 62 2HD ARG 62 1.397 -17.775 2.937 94 2HD ARG 62 1HD ARG 62 1.413 -17.173 1.275 95 HE ARG 62 HE ARG 62 3.095 -15.549 1.901 96 1HH1 ARG 62 2HH1 ARG 62 1.754 -16.145 4.792 97 2HH1 ARG 62 1HH1 ARG 62 3.193 -16.510 5.679 98 1HH2 ARG 62 1HH2 ARG 62 5.123 -16.718 2.744 99 2HH2 ARG 62 2HH2 ARG 62 5.183 -16.846 4.468 100 H ILE 63 H ILE 63 -4.180 -16.786 1.852 101 HA ILE 63 HA ILE 63 -4.432 -19.785 2.049 102 HB ILE 63 HB ILE 63 -4.637 -18.747 4.162 103 1HG1 ILE 63 2HG1 ILE 63 -7.507 -19.272 3.413 104 2HG1 ILE 63 1HG1 ILE 63 -6.317 -20.523 3.194 105 1HG2 ILE 63 2HG2 ILE 63 -6.834 -17.037 2.968 106 2HG2 ILE 63 1HG2 ILE 63 -6.419 -17.135 4.671 107 3HG2 ILE 63 3HG2 ILE 63 -5.259 -16.472 3.535 108 1HD1 ILE 63 2HD1 ILE 63 -6.798 -19.044 5.809 109 2HD1 ILE 63 1HD1 ILE 63 -7.355 -20.673 5.437 110 3HD1 ILE 63 3HD1 ILE 63 -5.634 -20.342 5.556 111 H LEU 64 H LEU 64 -5.983 -16.857 1.006 112 HA LEU 64 HA LEU 64 -8.385 -17.826 -0.090 113 1HB LEU 64 2HB LEU 64 -7.967 -15.447 0.336 114 2HB LEU 64 1HB LEU 64 -6.677 -15.410 -0.837 115 HG LEU 64 HG LEU 64 -8.342 -15.984 -2.626 116 1HD1 LEU 64 1HD1 LEU 64 -10.396 -15.606 -0.407 117 2HD1 LEU 64 3HD1 LEU 64 -10.764 -15.762 -2.116 118 3HD1 LEU 64 2HD1 LEU 64 -10.070 -17.111 -1.253 119 1HD2 LEU 64 3HD2 LEU 64 -9.012 -13.481 -1.011 120 2HD2 LEU 64 2HD2 LEU 64 -7.768 -13.601 -2.238 121 3HD2 LEU 64 1HD2 LEU 64 -9.454 -13.743 -2.687 122 H GLN 65 H GLN 65 -5.770 -16.663 -2.206 123 HA GLN 65 HA GLN 65 -6.812 -18.524 -4.187 124 1HB GLN 65 2HB GLN 65 -5.623 -16.249 -4.797 125 2HB GLN 65 1HB GLN 65 -4.113 -17.003 -4.323 126 1HG GLN 65 2HG GLN 65 -5.710 -18.597 -6.319 127 2HG GLN 65 1HG GLN 65 -5.199 -17.040 -6.909 128 1HE2 GLN 65 2HE2 GLN 65 -1.967 -19.300 -5.883 129 2HE2 GLN 65 1HE2 GLN 65 -3.139 -19.040 -4.698 130 H GLN 66 H GLN 66 -4.945 -18.985 -1.536 131 HA GLN 66 HA GLN 66 -3.225 -20.981 -2.914 132 1HB GLN 66 2HB GLN 66 -3.392 -19.766 -0.231 133 2HB GLN 66 1HB GLN 66 -3.082 -21.486 -0.141 134 1HG GLN 66 2HG GLN 66 -0.966 -20.019 -0.346 135 2HG GLN 66 1HG GLN 66 -1.089 -21.310 -1.529 136 1HE2 GLN 66 2HE2 GLN 66 -1.601 -17.467 -2.835 137 2HE2 GLN 66 1HE2 GLN 66 -1.940 -17.811 -1.208 138 H LEU 67 H LEU 67 -6.299 -20.911 -1.268 139 HA LEU 67 HA LEU 67 -6.302 -23.884 -1.274 140 1HB LEU 67 2HB LEU 67 -8.437 -23.641 -0.093 141 2HB LEU 67 1HB LEU 67 -7.248 -22.644 0.680 142 HG LEU 67 HG LEU 67 -8.281 -20.671 -0.664 143 1HD1 LEU 67 3HD1 LEU 67 -9.750 -22.113 -2.217 144 2HD1 LEU 67 2HD1 LEU 67 -10.591 -22.686 -0.802 145 3HD1 LEU 67 1HD1 LEU 67 -10.692 -21.001 -1.264 146 1HD2 LEU 67 2HD2 LEU 67 -9.908 -22.086 1.518 147 2HD2 LEU 67 1HD2 LEU 67 -8.563 -20.984 1.777 148 3HD2 LEU 67 3HD2 LEU 67 -10.053 -20.392 1.078 149 H LEU 68 H LEU 68 -7.412 -21.160 -2.997 150 HA LEU 68 HA LEU 68 -9.187 -22.699 -4.709 151 1HB LEU 68 2HB LEU 68 -7.995 -19.887 -4.952 152 2HB LEU 68 1HB LEU 68 -9.164 -20.487 -6.089 153 HG LEU 68 HG LEU 68 -9.653 -20.005 -3.104 154 1HD1 LEU 68 3HD1 LEU 68 -10.683 -18.542 -5.581 155 2HD1 LEU 68 2HD1 LEU 68 -11.124 -18.177 -3.923 156 3HD1 LEU 68 1HD1 LEU 68 -9.476 -17.933 -4.461 157 1HD2 LEU 68 3HD2 LEU 68 -11.613 -20.870 -5.308 158 2HD2 LEU 68 2HD2 LEU 68 -11.064 -21.919 -4.015 159 3HD2 LEU 68 1HD2 LEU 68 -12.034 -20.514 -3.641 160 H PHE 69 H PHE 69 -5.888 -21.511 -4.962 161 HA PHE 69 HA PHE 69 -5.687 -22.363 -7.690 162 1HB PHE 69 2HB PHE 69 -3.836 -20.924 -7.044 163 2HB PHE 69 1HB PHE 69 -3.715 -21.642 -5.450 164 HD1 PHE 69 HD2 PHE 69 -3.243 -22.718 -9.014 165 HD2 PHE 69 HD1 PHE 69 -1.928 -22.949 -4.968 166 HE1 PHE 69 HE2 PHE 69 -1.362 -24.117 -9.705 167 HE2 PHE 69 HE1 PHE 69 -0.048 -24.345 -5.656 168 HZ PHE 69 HZ PHE 69 0.252 -24.940 -8.027 169 H ILE 70 H ILE 70 -5.415 -23.981 -4.593 170 HA ILE 70 HA ILE 70 -4.387 -26.254 -6.086 171 HB ILE 70 HB ILE 70 -4.433 -27.421 -3.926 172 1HG1 ILE 70 2HG1 ILE 70 -4.802 -25.704 -1.944 173 2HG1 ILE 70 1HG1 ILE 70 -5.879 -24.978 -3.105 174 1HG2 ILE 70 2HG2 ILE 70 -2.457 -26.096 -4.563 175 2HG2 ILE 70 1HG2 ILE 70 -3.173 -24.652 -3.872 176 3HG2 ILE 70 3HG2 ILE 70 -2.701 -25.977 -2.831 177 1HD1 ILE 70 1HD1 ILE 70 -5.984 -27.877 -2.239 178 2HD1 ILE 70 3HD1 ILE 70 -7.064 -26.593 -1.690 179 3HD1 ILE 70 2HD1 ILE 70 -7.107 -27.130 -3.356 180 H HIS 71 H HIS 71 -7.413 -25.093 -4.926 181 HA HIS 71 HA HIS 71 -8.715 -27.671 -5.280 182 1HB HIS 71 2HB HIS 71 -9.624 -25.616 -3.983 183 2HB HIS 71 1HB HIS 71 -10.063 -24.937 -5.544 184 HD1 HIS 71 HD1 HIS 71 -12.350 -25.370 -3.793 185 HD2 HIS 71 HD2 HIS 71 -10.855 -28.461 -6.131 186 HE1 HIS 71 HE1 HIS 71 -14.133 -27.089 -4.113 187 H PHE 72 H PHE 72 -8.153 -24.921 -7.114 188 HA PHE 72 HA PHE 72 -9.495 -25.826 -9.554 189 1HB PHE 72 2HB PHE 72 -7.984 -23.362 -8.748 190 2HB PHE 72 1HB PHE 72 -7.888 -23.714 -10.423 191 HD1 PHE 72 HD2 PHE 72 -10.367 -23.460 -7.602 192 HD2 PHE 72 HD1 PHE 72 -9.758 -23.183 -11.814 193 HE1 PHE 72 HE2 PHE 72 -12.669 -22.632 -7.889 194 HE2 PHE 72 HE1 PHE 72 -12.044 -22.362 -12.089 195 HZ PHE 72 HZ PHE 72 -13.509 -22.083 -10.135 196 H ARG 73 H ARG 73 -6.094 -25.493 -8.702 197 HA ARG 73 HA ARG 73 -5.055 -26.392 -11.199 198 1HB ARG 73 2HB ARG 73 -3.631 -25.413 -9.421 199 2HB ARG 73 1HB ARG 73 -3.902 -26.818 -8.409 200 1HG ARG 73 2HG ARG 73 -1.711 -26.954 -9.462 201 2HG ARG 73 1HG ARG 73 -2.721 -28.230 -10.094 202 1HD ARG 73 2HD ARG 73 -2.554 -25.603 -11.611 203 2HD ARG 73 1HD ARG 73 -1.246 -26.767 -11.752 204 HE ARG 73 HE ARG 73 -3.746 -28.107 -12.199 205 1HH1 ARG 73 1HH2 ARG 73 -0.969 -27.287 -13.679 206 2HH1 ARG 73 2HH2 ARG 73 -1.600 -27.024 -15.270 207 1HH2 ARG 73 2HH1 ARG 73 -4.921 -27.140 -14.126 208 2HH2 ARG 73 1HH1 ARG 73 -3.930 -26.944 -15.529 209 H ILE 74 H ILE 74 -6.115 -28.254 -8.358 210 HA ILE 74 HA ILE 74 -5.406 -30.772 -9.634 211 HB ILE 74 HB ILE 74 -7.167 -30.182 -7.191 212 1HG1 ILE 74 2HG1 ILE 74 -4.171 -30.788 -7.434 213 2HG1 ILE 74 1HG1 ILE 74 -4.832 -29.235 -7.015 214 1HG2 ILE 74 1HG2 ILE 74 -7.424 -32.493 -8.156 215 2HG2 ILE 74 3HG2 ILE 74 -5.688 -32.722 -8.057 216 3HG2 ILE 74 2HG2 ILE 74 -6.643 -32.549 -6.589 217 1HD1 ILE 74 1HD1 ILE 74 -5.869 -30.176 -4.968 218 2HD1 ILE 74 3HD1 ILE 74 -5.162 -31.746 -5.326 219 3HD1 ILE 74 2HD1 ILE 74 -4.126 -30.380 -4.966 220 H GLY 75 H GLY 75 -8.389 -28.936 -9.081 221 1HA GLY 75 2HA GLY 75 -10.146 -28.899 -10.783 222 2HA GLY 75 1HA GLY 75 -9.663 -30.520 -11.279 223 1HN NH2 76 1HT GLY 75 -10.461 -29.209 -8.042 224 2HN NH2 76 2HT GLY 75 -11.698 -30.357 -7.738 No H/Q in entry = 224 Start of MODEL 18 1 1H ACE 50A 1HA ACE 50A 7.433 3.728 5.991 2 2H ACE 50A 2HA ACE 50A 6.928 2.991 7.513 3 3H ACE 50A 3HA ACE 50A 6.616 4.703 7.221 4 H TYR 50 H TYR 50 5.251 5.100 5.193 5 HA TYR 50 HA TYR 50 2.818 3.486 5.442 6 1HB TYR 50 2HB TYR 50 2.916 6.068 5.079 7 2HB TYR 50 1HB TYR 50 3.360 5.718 3.416 8 HD1 TYR 50 HD1 TYR 50 0.647 5.455 5.920 9 HD2 TYR 50 HD2 TYR 50 1.711 4.798 1.845 10 HE1 TYR 50 HE1 TYR 50 -1.714 5.150 5.341 11 HE2 TYR 50 HE2 TYR 50 -0.648 4.494 1.283 12 HH TYR 50 HH TYR 50 -2.950 5.396 2.444 13 H GLY 51 H GLY 51 4.253 1.630 4.768 14 1HA GLY 51 2HA GLY 51 3.516 0.830 2.054 15 2HA GLY 51 1HA GLY 51 5.257 1.074 2.226 16 H ASP 52 H ASP 52 3.003 -0.025 4.645 17 HA ASP 52 HA ASP 52 4.301 -2.729 4.669 18 1HB ASP 52 2HB ASP 52 4.262 -2.696 7.098 19 2HB ASP 52 1HB ASP 52 5.037 -1.214 6.564 20 H THR 53 H THR 53 1.706 -1.746 3.472 21 HA THR 53 HA THR 53 -0.231 -3.199 5.141 22 HB THR 53 HB THR 53 -1.004 -0.982 4.147 23 HG1 THR 53 HG1 THR 53 -2.852 -1.973 3.880 24 1HG2 THR 53 3HG2 THR 53 -0.598 -2.386 1.438 25 2HG2 THR 53 2HG2 THR 53 -1.247 -0.786 1.693 26 3HG2 THR 53 1HG2 THR 53 0.445 -1.090 2.010 27 H TRP 54 H TRP 54 1.348 -3.517 2.357 28 HA TRP 54 HA TRP 54 -0.124 -5.605 1.238 29 1HB TRP 54 2HB TRP 54 2.883 -5.045 1.027 30 2HB TRP 54 1HB TRP 54 2.050 -6.212 0.000 31 HD1 TRP 54 HD1 TRP 54 2.466 -2.447 0.464 32 HE1 TRP 54 HE1 TRP 54 1.226 -1.206 -1.350 33 HE3 TRP 54 HE3 TRP 54 -0.085 -6.345 -1.447 34 HZ2 TRP 54 HZ2 TRP 54 -0.608 -1.795 -3.317 35 HZ3 TRP 54 HZ3 TRP 54 -1.622 -5.960 -3.344 36 HH2 TRP 54 HH2 TRP 54 -1.884 -3.679 -4.277 37 H ALA 55 H ALA 55 1.919 -5.711 3.930 38 HA ALA 55 HA ALA 55 2.532 -8.542 3.882 39 1HB ALA 55 1HB ALA 55 2.216 -6.649 6.290 40 2HB ALA 55 3HB ALA 55 3.005 -8.218 6.333 41 3HB ALA 55 2HB ALA 55 3.721 -6.904 5.415 42 H GLY 56 H GLY 56 -0.149 -6.619 4.856 43 1HA GLY 56 2HA GLY 56 -1.613 -8.725 6.246 44 2HA GLY 56 1HA GLY 56 -2.295 -7.176 5.694 45 H VAL 57 H VAL 57 -1.645 -7.144 3.101 46 HA VAL 57 HA VAL 57 -3.646 -8.581 1.827 47 HB VAL 57 HB VAL 57 -0.996 -7.529 0.795 48 1HG1 VAL 57 2HG1 VAL 57 -3.529 -8.264 -0.731 49 2HG1 VAL 57 1HG1 VAL 57 -2.125 -7.471 -1.437 50 3HG1 VAL 57 3HG1 VAL 57 -1.993 -9.113 -0.833 51 1HG2 VAL 57 2HG2 VAL 57 -2.447 -5.780 1.863 52 2HG2 VAL 57 1HG2 VAL 57 -2.344 -5.518 0.136 53 3HG2 VAL 57 3HG2 VAL 57 -3.779 -6.249 0.830 54 H GLU 58 H GLU 58 -0.192 -9.517 2.048 55 HA GLU 58 HA GLU 58 -0.572 -11.922 0.569 56 1HB GLU 58 2HB GLU 58 1.560 -10.843 2.335 57 2HB GLU 58 1HB GLU 58 1.468 -12.587 2.421 58 1HG GLU 58 2HG GLU 58 1.385 -12.420 -0.231 59 2HG GLU 58 1HG GLU 58 2.074 -10.830 0.048 60 H ALA 59 H ALA 59 -1.450 -11.218 3.805 61 HA ALA 59 HA ALA 59 -1.476 -14.019 4.644 62 1HB ALA 59 1HB ALA 59 -1.390 -12.087 6.310 63 2HB ALA 59 3HB ALA 59 -2.983 -11.578 5.780 64 3HB ALA 59 2HB ALA 59 -2.789 -13.112 6.613 65 H ILE 60 H ILE 60 -3.352 -12.048 2.747 66 HA ILE 60 HA ILE 60 -5.806 -13.651 3.004 67 HB ILE 60 HB ILE 60 -5.197 -11.472 0.922 68 1HG1 ILE 60 2HG1 ILE 60 -6.183 -11.018 3.787 69 2HG1 ILE 60 1HG1 ILE 60 -4.591 -10.615 3.214 70 1HG2 ILE 60 2HG2 ILE 60 -7.298 -12.808 0.676 71 2HG2 ILE 60 1HG2 ILE 60 -7.788 -12.333 2.296 72 3HG2 ILE 60 3HG2 ILE 60 -7.651 -11.131 1.025 73 1HD1 ILE 60 3HD1 ILE 60 -5.578 -9.071 1.541 74 2HD1 ILE 60 2HD1 ILE 60 -7.169 -9.410 2.201 75 3HD1 ILE 60 1HD1 ILE 60 -5.947 -8.648 3.207 76 H ILE 61 H ILE 61 -3.552 -12.736 0.401 77 HA ILE 61 HA ILE 61 -4.408 -14.631 -1.518 78 HB ILE 61 HB ILE 61 -2.402 -14.106 -2.654 79 1HG1 ILE 61 2HG1 ILE 61 -0.647 -12.719 -1.351 80 2HG1 ILE 61 1HG1 ILE 61 -1.301 -13.629 0.015 81 1HG2 ILE 61 1HG2 ILE 61 -3.990 -12.251 -2.515 82 2HG2 ILE 61 3HG2 ILE 61 -3.212 -11.656 -1.063 83 3HG2 ILE 61 2HG2 ILE 61 -2.340 -11.673 -2.576 84 1HD1 ILE 61 2HD1 ILE 61 -0.926 -15.756 -1.239 85 2HD1 ILE 61 1HD1 ILE 61 -0.319 -14.809 -2.570 86 3HD1 ILE 61 3HD1 ILE 61 0.544 -14.833 -1.024 87 H ARG 62 H ARG 62 -2.101 -14.996 1.187 88 HA ARG 62 HA ARG 62 -1.100 -17.538 0.492 89 1HB ARG 62 2HB ARG 62 -1.455 -16.110 3.066 90 2HB ARG 62 1HB ARG 62 -0.890 -17.773 3.043 91 1HG ARG 62 2HG ARG 62 0.926 -17.182 1.461 92 2HG ARG 62 1HG ARG 62 0.405 -15.508 1.423 93 1HD ARG 62 2HD ARG 62 0.740 -15.394 3.869 94 2HD ARG 62 1HD ARG 62 1.304 -17.077 3.839 95 HE ARG 62 HE ARG 62 2.834 -15.446 2.000 96 1HH1 ARG 62 2HH1 ARG 62 4.206 -17.451 3.570 97 2HH1 ARG 62 1HH1 ARG 62 5.007 -16.560 4.815 98 1HH2 ARG 62 1HH2 ARG 62 2.999 -13.713 4.320 99 2HH2 ARG 62 2HH2 ARG 62 4.300 -14.369 5.252 100 H ILE 63 H ILE 63 -4.270 -16.684 1.776 101 HA ILE 63 HA ILE 63 -4.852 -19.619 1.918 102 HB ILE 63 HB ILE 63 -4.575 -18.527 4.125 103 1HG1 ILE 63 2HG1 ILE 63 -7.503 -19.148 3.705 104 2HG1 ILE 63 1HG1 ILE 63 -6.274 -20.353 3.427 105 1HG2 ILE 63 2HG2 ILE 63 -5.398 -16.269 3.512 106 2HG2 ILE 63 1HG2 ILE 63 -7.017 -16.922 3.278 107 3HG2 ILE 63 3HG2 ILE 63 -6.288 -16.925 4.875 108 1HD1 ILE 63 2HD1 ILE 63 -5.395 -20.062 5.690 109 2HD1 ILE 63 1HD1 ILE 63 -6.588 -18.804 6.011 110 3HD1 ILE 63 3HD1 ILE 63 -7.108 -20.466 5.737 111 H LEU 64 H LEU 64 -5.526 -16.837 0.365 112 HA LEU 64 HA LEU 64 -8.388 -17.335 -0.141 113 1HB LEU 64 2HB LEU 64 -7.572 -15.009 0.081 114 2HB LEU 64 1HB LEU 64 -6.350 -15.253 -1.129 115 HG LEU 64 HG LEU 64 -8.309 -15.686 -2.783 116 1HD1 LEU 64 1HD1 LEU 64 -10.081 -16.011 -1.048 117 2HD1 LEU 64 3HD1 LEU 64 -9.857 -14.352 -0.516 118 3HD1 LEU 64 2HD1 LEU 64 -10.481 -14.684 -2.121 119 1HD2 LEU 64 3HD2 LEU 64 -6.979 -13.596 -2.786 120 2HD2 LEU 64 2HD2 LEU 64 -8.662 -13.264 -3.134 121 3HD2 LEU 64 1HD2 LEU 64 -8.022 -12.928 -1.541 122 H GLN 65 H GLN 65 -6.245 -16.407 -2.703 123 HA GLN 65 HA GLN 65 -7.226 -18.598 -4.271 124 1HB GLN 65 2HB GLN 65 -5.784 -17.686 -6.044 125 2HB GLN 65 1HB GLN 65 -6.458 -16.320 -5.202 126 1HG GLN 65 2HG GLN 65 -4.322 -15.541 -4.913 127 2HG GLN 65 1HG GLN 65 -3.997 -16.875 -3.824 128 1HE2 GLN 65 2HE2 GLN 65 -2.369 -18.788 -6.428 129 2HE2 GLN 65 1HE2 GLN 65 -3.307 -19.006 -5.022 130 H GLN 66 H GLN 66 -5.177 -18.925 -1.746 131 HA GLN 66 HA GLN 66 -3.284 -20.680 -3.196 132 1HB GLN 66 2HB GLN 66 -2.708 -19.410 -0.998 133 2HB GLN 66 1HB GLN 66 -3.741 -20.570 -0.198 134 1HG GLN 66 2HG GLN 66 -2.427 -22.472 -1.015 135 2HG GLN 66 1HG GLN 66 -1.388 -21.408 -1.949 136 1HE2 GLN 66 2HE2 GLN 66 0.202 -20.102 0.976 137 2HE2 GLN 66 1HE2 GLN 66 -0.335 -19.602 -0.558 138 H LEU 67 H LEU 67 -6.199 -20.751 -1.348 139 HA LEU 67 HA LEU 67 -6.284 -23.670 -1.104 140 1HB LEU 67 2HB LEU 67 -8.416 -21.517 -0.709 141 2HB LEU 67 1HB LEU 67 -8.645 -23.209 -0.314 142 HG LEU 67 HG LEU 67 -6.557 -21.344 0.899 143 1HD1 LEU 67 1HD1 LEU 67 -9.084 -22.636 2.074 144 2HD1 LEU 67 3HD1 LEU 67 -7.957 -21.645 2.973 145 3HD1 LEU 67 2HD1 LEU 67 -8.897 -20.934 1.682 146 1HD2 LEU 67 3HD2 LEU 67 -7.219 -24.275 1.591 147 2HD2 LEU 67 2HD2 LEU 67 -5.719 -23.742 0.857 148 3HD2 LEU 67 1HD2 LEU 67 -6.105 -23.263 2.487 149 H LEU 68 H LEU 68 -7.522 -21.168 -3.074 150 HA LEU 68 HA LEU 68 -9.044 -23.017 -4.707 151 1HB LEU 68 2HB LEU 68 -8.088 -20.134 -5.139 152 2HB LEU 68 1HB LEU 68 -9.101 -20.934 -6.305 153 HG LEU 68 HG LEU 68 -9.938 -20.565 -3.376 154 1HD1 LEU 68 3HD1 LEU 68 -10.665 -18.865 -5.815 155 2HD1 LEU 68 2HD1 LEU 68 -11.344 -18.687 -4.206 156 3HD1 LEU 68 1HD1 LEU 68 -9.649 -18.339 -4.481 157 1HD2 LEU 68 2HD2 LEU 68 -11.534 -21.228 -5.914 158 2HD2 LEU 68 1HD2 LEU 68 -11.127 -22.390 -4.669 159 3HD2 LEU 68 3HD2 LEU 68 -12.205 -21.067 -4.307 160 H PHE 69 H PHE 69 -5.836 -21.619 -4.861 161 HA PHE 69 HA PHE 69 -5.377 -22.601 -7.463 162 1HB PHE 69 2HB PHE 69 -3.649 -21.117 -6.551 163 2HB PHE 69 1HB PHE 69 -3.634 -21.961 -5.016 164 HD1 PHE 69 HD1 PHE 69 -2.879 -22.655 -8.629 165 HD2 PHE 69 HD2 PHE 69 -1.868 -23.368 -4.559 166 HE1 PHE 69 HE1 PHE 69 -0.927 -23.985 -9.337 167 HE2 PHE 69 HE2 PHE 69 0.069 -24.693 -5.265 168 HZ PHE 69 HZ PHE 69 0.541 -25.001 -7.654 169 H ILE 70 H ILE 70 -5.203 -24.087 -4.262 170 HA ILE 70 HA ILE 70 -4.356 -26.458 -5.691 171 HB ILE 70 HB ILE 70 -4.430 -27.567 -3.470 172 1HG1 ILE 70 2HG1 ILE 70 -4.568 -25.732 -1.546 173 2HG1 ILE 70 1HG1 ILE 70 -5.632 -24.986 -2.713 174 1HG2 ILE 70 1HG2 ILE 70 -2.351 -26.456 -4.228 175 2HG2 ILE 70 3HG2 ILE 70 -2.909 -24.931 -3.559 176 3HG2 ILE 70 2HG2 ILE 70 -2.513 -26.267 -2.492 177 1HD1 ILE 70 2HD1 ILE 70 -5.910 -27.823 -1.701 178 2HD1 ILE 70 1HD1 ILE 70 -6.893 -26.456 -1.178 179 3HD1 ILE 70 3HD1 ILE 70 -7.017 -27.049 -2.819 180 H HIS 71 H HIS 71 -7.287 -25.170 -4.725 181 HA HIS 71 HA HIS 71 -8.711 -27.768 -4.915 182 1HB HIS 71 2HB HIS 71 -9.355 -25.945 -3.259 183 2HB HIS 71 1HB HIS 71 -9.865 -24.975 -4.635 184 HD1 HIS 71 HD1 HIS 71 -10.899 -27.938 -2.650 185 HD2 HIS 71 HD2 HIS 71 -12.095 -25.822 -6.009 186 HE1 HIS 71 HE1 HIS 71 -13.201 -28.671 -3.287 187 H PHE 72 H PHE 72 -7.712 -25.302 -6.879 188 HA PHE 72 HA PHE 72 -9.642 -26.061 -9.042 189 1HB PHE 72 2HB PHE 72 -8.866 -23.445 -8.104 190 2HB PHE 72 1HB PHE 72 -8.223 -23.582 -9.702 191 HD1 PHE 72 HD2 PHE 72 -11.228 -24.163 -7.583 192 HD2 PHE 72 HD1 PHE 72 -9.845 -23.192 -11.491 193 HE1 PHE 72 HE2 PHE 72 -13.539 -23.687 -8.281 194 HE2 PHE 72 HE1 PHE 72 -12.151 -22.720 -12.186 195 HZ PHE 72 HZ PHE 72 -13.997 -22.965 -10.583 196 H ARG 73 H ARG 73 -6.246 -25.125 -8.615 197 HA ARG 73 HA ARG 73 -5.575 -25.851 -11.320 198 1HB ARG 73 2HB ARG 73 -4.165 -24.772 -9.109 199 2HB ARG 73 1HB ARG 73 -3.280 -26.231 -9.469 200 1HG ARG 73 2HG ARG 73 -4.209 -23.946 -11.259 201 2HG ARG 73 1HG ARG 73 -2.609 -24.072 -10.570 202 1HD ARG 73 2HD ARG 73 -3.728 -26.143 -12.529 203 2HD ARG 73 1HD ARG 73 -2.715 -24.795 -13.019 204 HE ARG 73 HE ARG 73 -1.730 -26.673 -10.927 205 1HH1 ARG 73 2HH1 ARG 73 -0.185 -24.442 -12.334 206 2HH1 ARG 73 1HH1 ARG 73 0.796 -25.333 -13.447 207 1HH2 ARG 73 1HH2 ARG 73 -1.147 -28.241 -13.058 208 2HH2 ARG 73 2HH2 ARG 73 0.225 -27.580 -13.868 209 H ILE 74 H ILE 74 -6.089 -27.778 -8.531 210 HA ILE 74 HA ILE 74 -4.788 -30.132 -9.738 211 HB ILE 74 HB ILE 74 -6.415 -29.796 -7.155 212 1HG1 ILE 74 2HG1 ILE 74 -3.426 -29.616 -7.798 213 2HG1 ILE 74 1HG1 ILE 74 -4.437 -28.362 -7.130 214 1HG2 ILE 74 2HG2 ILE 74 -4.539 -32.008 -8.075 215 2HG2 ILE 74 1HG2 ILE 74 -5.344 -31.935 -6.507 216 3HG2 ILE 74 3HG2 ILE 74 -6.287 -32.136 -7.965 217 1HD1 ILE 74 2HD1 ILE 74 -4.749 -29.662 -5.034 218 2HD1 ILE 74 1HD1 ILE 74 -3.697 -30.924 -5.657 219 3HD1 ILE 74 3HD1 ILE 74 -3.056 -29.325 -5.338 220 H GLY 75 H GLY 75 -7.688 -28.550 -9.975 221 1HA GLY 75 2HA GLY 75 -9.065 -29.730 -11.886 222 2HA GLY 75 1HA GLY 75 -9.274 -30.992 -10.675 223 1HN NH2 76 1HT GLY 75 -9.548 -29.196 -8.414 224 2HN NH2 76 2HT GLY 75 -11.036 -28.416 -8.562 No H/Q in entry = 224 Start of MODEL 19 1 1H ACE 50A 1HA ACE 50A 3.098 3.479 -1.430 2 2H ACE 50A 2HA ACE 50A 1.361 3.179 -1.453 3 3H ACE 50A 3HA ACE 50A 2.335 2.801 -2.874 4 H TYR 50 H TYR 50 4.281 1.271 -2.231 5 HA TYR 50 HA TYR 50 3.055 -1.172 -1.241 6 1HB TYR 50 2HB TYR 50 6.000 -0.648 -1.852 7 2HB TYR 50 1HB TYR 50 5.228 -2.211 -1.732 8 HD1 TYR 50 HD2 TYR 50 2.668 -1.654 -3.318 9 HD2 TYR 50 HD1 TYR 50 6.738 -0.644 -4.114 10 HE1 TYR 50 HE2 TYR 50 2.193 -1.598 -5.706 11 HE2 TYR 50 HE1 TYR 50 6.240 -0.594 -6.509 12 HH TYR 50 HH TYR 50 3.386 -1.818 -7.833 13 H GLY 51 H GLY 51 3.820 1.257 0.520 14 1HA GLY 51 2HA GLY 51 5.502 1.161 2.504 15 2HA GLY 51 1HA GLY 51 3.809 1.293 2.910 16 H ASP 52 H ASP 52 2.713 -0.722 3.452 17 HA ASP 52 HA ASP 52 4.224 -3.129 4.031 18 1HB ASP 52 2HB ASP 52 3.848 -1.137 6.274 19 2HB ASP 52 1HB ASP 52 3.814 -2.838 6.680 20 H THR 53 H THR 53 1.208 -1.530 3.950 21 HA THR 53 HA THR 53 -0.348 -3.245 5.527 22 HB THR 53 HB THR 53 -2.150 -2.256 3.756 23 HG1 THR 53 HG1 THR 53 -1.023 -1.582 2.048 24 1HG2 THR 53 2HG2 THR 53 -0.173 -0.208 4.968 25 2HG2 THR 53 1HG2 THR 53 -1.838 0.100 4.515 26 3HG2 THR 53 3HG2 THR 53 -1.480 -0.911 5.901 27 H TRP 54 H TRP 54 1.023 -3.394 2.659 28 HA TRP 54 HA TRP 54 -0.382 -5.428 1.487 29 1HB TRP 54 2HB TRP 54 2.626 -4.821 1.187 30 2HB TRP 54 1HB TRP 54 1.700 -5.800 0.046 31 HD1 TRP 54 HD1 TRP 54 2.322 -2.163 0.951 32 HE1 TRP 54 HE1 TRP 54 0.918 -0.644 -0.473 33 HE3 TRP 54 HE3 TRP 54 -0.634 -5.676 -1.119 34 HZ2 TRP 54 HZ2 TRP 54 -1.167 -0.891 -2.250 35 HZ3 TRP 54 HZ3 TRP 54 -2.379 -4.975 -2.724 36 HH2 TRP 54 HH2 TRP 54 -2.645 -2.585 -3.288 37 H ALA 55 H ALA 55 1.813 -5.609 4.073 38 HA ALA 55 HA ALA 55 2.526 -8.405 3.812 39 1HB ALA 55 2HB ALA 55 2.305 -6.656 6.336 40 2HB ALA 55 1HB ALA 55 3.149 -8.194 6.249 41 3HB ALA 55 3HB ALA 55 3.757 -6.809 5.357 42 H GLY 56 H GLY 56 -0.144 -6.632 5.055 43 1HA GLY 56 2HA GLY 56 -1.449 -8.864 6.414 44 2HA GLY 56 1HA GLY 56 -2.226 -7.316 5.977 45 H VAL 57 H VAL 57 -1.789 -7.095 3.378 46 HA VAL 57 HA VAL 57 -3.748 -8.549 2.108 47 HB VAL 57 HB VAL 57 -1.172 -7.366 1.009 48 1HG1 VAL 57 1HG1 VAL 57 -3.740 -8.102 -0.454 49 2HG1 VAL 57 3HG1 VAL 57 -2.376 -7.245 -1.167 50 3HG1 VAL 57 2HG1 VAL 57 -2.188 -8.907 -0.639 51 1HG2 VAL 57 2HG2 VAL 57 -2.610 -5.713 2.209 52 2HG2 VAL 57 1HG2 VAL 57 -2.600 -5.374 0.491 53 3HG2 VAL 57 3HG2 VAL 57 -3.980 -6.174 1.219 54 H GLU 58 H GLU 58 -0.264 -9.311 2.037 55 HA GLU 58 HA GLU 58 -0.554 -11.690 0.499 56 1HB GLU 58 2HB GLU 58 1.533 -10.374 2.146 57 2HB GLU 58 1HB GLU 58 1.638 -12.101 2.342 58 1HG GLU 58 2HG GLU 58 1.305 -11.400 -0.499 59 2HG GLU 58 1HG GLU 58 2.657 -10.541 0.205 60 H ALA 59 H ALA 59 -1.255 -11.208 3.827 61 HA ALA 59 HA ALA 59 -1.112 -14.052 4.501 62 1HB ALA 59 2HB ALA 59 -1.034 -12.248 6.254 63 2HB ALA 59 1HB ALA 59 -2.674 -11.782 5.846 64 3HB ALA 59 3HB ALA 59 -2.363 -13.357 6.559 65 H ILE 60 H ILE 60 -3.312 -12.006 2.975 66 HA ILE 60 HA ILE 60 -5.629 -13.791 3.245 67 HB ILE 60 HB ILE 60 -5.403 -11.470 1.257 68 1HG1 ILE 60 2HG1 ILE 60 -5.979 -11.135 4.254 69 2HG1 ILE 60 1HG1 ILE 60 -4.478 -10.701 3.496 70 1HG2 ILE 60 1HG2 ILE 60 -7.469 -12.891 1.306 71 2HG2 ILE 60 3HG2 ILE 60 -7.700 -12.504 3.005 72 3HG2 ILE 60 2HG2 ILE 60 -7.829 -11.247 1.787 73 1HD1 ILE 60 3HD1 ILE 60 -5.647 -9.117 2.013 74 2HD1 ILE 60 2HD1 ILE 60 -7.154 -9.479 2.837 75 3HD1 ILE 60 1HD1 ILE 60 -5.819 -8.752 3.719 76 H ILE 61 H ILE 61 -3.516 -12.661 0.651 77 HA ILE 61 HA ILE 61 -4.588 -14.446 -1.348 78 HB ILE 61 HB ILE 61 -2.709 -13.689 -2.670 79 1HG1 ILE 61 2HG1 ILE 61 -0.892 -12.340 -1.456 80 2HG1 ILE 61 1HG1 ILE 61 -1.376 -13.372 -0.108 81 1HG2 ILE 61 3HG2 ILE 61 -4.341 -11.901 -2.233 82 2HG2 ILE 61 2HG2 ILE 61 -3.446 -11.399 -0.819 83 3HG2 ILE 61 1HG2 ILE 61 -2.724 -11.265 -2.406 84 1HD1 ILE 61 3HD1 ILE 61 -1.043 -15.390 -1.535 85 2HD1 ILE 61 2HD1 ILE 61 -0.600 -14.340 -2.855 86 3HD1 ILE 61 1HD1 ILE 61 0.405 -14.421 -1.403 87 H ARG 62 H ARG 62 -2.086 -14.806 1.110 88 HA ARG 62 HA ARG 62 -0.998 -17.248 0.198 89 1HB ARG 62 2HB ARG 62 -1.120 -15.867 2.786 90 2HB ARG 62 1HB ARG 62 -0.953 -17.607 2.896 91 1HG ARG 62 2HG ARG 62 0.919 -17.501 1.168 92 2HG ARG 62 1HG ARG 62 0.837 -15.749 1.267 93 1HD ARG 62 2HD ARG 62 1.469 -15.754 3.545 94 2HD ARG 62 1HD ARG 62 1.199 -17.501 3.684 95 HE ARG 62 HE ARG 62 3.147 -17.766 2.073 96 1HH1 ARG 62 2HH1 ARG 62 3.555 -14.912 1.485 97 2HH1 ARG 62 1HH1 ARG 62 4.885 -14.488 2.504 98 1HH2 ARG 62 1HH2 ARG 62 4.462 -17.345 4.517 99 2HH2 ARG 62 2HH2 ARG 62 5.413 -15.918 4.299 100 H ILE 63 H ILE 63 -4.170 -16.667 1.568 101 HA ILE 63 HA ILE 63 -4.525 -19.658 1.728 102 HB ILE 63 HB ILE 63 -4.668 -18.597 3.881 103 1HG1 ILE 63 2HG1 ILE 63 -7.552 -19.098 3.192 104 2HG1 ILE 63 1HG1 ILE 63 -6.393 -20.359 2.890 105 1HG2 ILE 63 1HG2 ILE 63 -6.908 -16.895 2.738 106 2HG2 ILE 63 3HG2 ILE 63 -6.439 -16.993 4.427 107 3HG2 ILE 63 2HG2 ILE 63 -5.321 -16.315 3.259 108 1HD1 ILE 63 3HD1 ILE 63 -6.781 -18.964 5.571 109 2HD1 ILE 63 2HD1 ILE 63 -7.357 -20.578 5.163 110 3HD1 ILE 63 1HD1 ILE 63 -5.633 -20.259 5.242 111 H LEU 64 H LEU 64 -6.012 -16.671 0.714 112 HA LEU 64 HA LEU 64 -8.442 -17.653 -0.343 113 1HB LEU 64 2HB LEU 64 -8.064 -15.277 0.138 114 2HB LEU 64 1HB LEU 64 -6.739 -15.199 -0.992 115 HG LEU 64 HG LEU 64 -8.346 -15.743 -2.832 116 1HD1 LEU 64 2HD1 LEU 64 -10.458 -15.330 -0.654 117 2HD1 LEU 64 1HD1 LEU 64 -10.800 -15.493 -2.368 118 3HD1 LEU 64 3HD1 LEU 64 -10.144 -16.845 -1.481 119 1HD2 LEU 64 1HD2 LEU 64 -9.001 -13.251 -1.199 120 2HD2 LEU 64 3HD2 LEU 64 -7.729 -13.387 -2.396 121 3HD2 LEU 64 2HD2 LEU 64 -9.407 -13.473 -2.892 122 H GLN 65 H GLN 65 -5.963 -16.339 -2.501 123 HA GLN 65 HA GLN 65 -6.889 -18.251 -4.463 124 1HB GLN 65 2HB GLN 65 -4.320 -16.508 -4.458 125 2HB GLN 65 1HB GLN 65 -5.001 -17.263 -5.874 126 1HG GLN 65 2HG GLN 65 -6.997 -15.804 -5.783 127 2HG GLN 65 1HG GLN 65 -6.430 -15.042 -4.306 128 1HE2 GLN 65 2HE2 GLN 65 -3.678 -13.443 -6.141 129 2HE2 GLN 65 1HE2 GLN 65 -3.839 -14.366 -4.721 130 H GLN 66 H GLN 66 -4.996 -18.746 -1.853 131 HA GLN 66 HA GLN 66 -3.270 -20.654 -3.350 132 1HB GLN 66 2HB GLN 66 -2.583 -19.218 -1.278 133 2HB GLN 66 1HB GLN 66 -3.460 -20.430 -0.361 134 1HG GLN 66 2HG GLN 66 -2.021 -22.195 -0.973 135 2HG GLN 66 1HG GLN 66 -1.378 -21.350 -2.372 136 1HE2 GLN 66 2HE2 GLN 66 0.688 -19.233 -0.215 137 2HE2 GLN 66 1HE2 GLN 66 -0.435 -18.996 -1.479 138 H LEU 67 H LEU 67 -6.243 -20.607 -1.497 139 HA LEU 67 HA LEU 67 -6.179 -23.561 -1.217 140 1HB LEU 67 2HB LEU 67 -8.295 -23.297 -0.087 141 2HB LEU 67 1HB LEU 67 -7.206 -22.117 0.564 142 HG LEU 67 HG LEU 67 -8.353 -20.437 -1.039 143 1HD1 LEU 67 1HD1 LEU 67 -9.709 -22.144 -2.408 144 2HD1 LEU 67 3HD1 LEU 67 -10.522 -22.599 -0.934 145 3HD1 LEU 67 2HD1 LEU 67 -10.736 -20.997 -1.599 146 1HD2 LEU 67 1HD2 LEU 67 -9.918 -21.634 1.301 147 2HD2 LEU 67 3HD2 LEU 67 -8.674 -20.401 1.410 148 3HD2 LEU 67 2HD2 LEU 67 -10.190 -20.041 0.616 149 H LEU 68 H LEU 68 -7.291 -21.030 -3.185 150 HA LEU 68 HA LEU 68 -9.018 -22.721 -4.799 151 1HB LEU 68 2HB LEU 68 -7.817 -19.914 -5.229 152 2HB LEU 68 1HB LEU 68 -8.963 -20.566 -6.346 153 HG LEU 68 HG LEU 68 -9.533 -19.979 -3.392 154 1HD1 LEU 68 2HD1 LEU 68 -10.411 -18.519 -5.934 155 2HD1 LEU 68 1HD1 LEU 68 -10.905 -18.114 -4.299 156 3HD1 LEU 68 3HD1 LEU 68 -9.233 -17.924 -4.778 157 1HD2 LEU 68 1HD2 LEU 68 -11.425 -20.808 -5.670 158 2HD2 LEU 68 3HD2 LEU 68 -10.954 -21.856 -4.346 159 3HD2 LEU 68 2HD2 LEU 68 -11.905 -20.424 -4.027 160 H PHE 69 H PHE 69 -5.728 -21.584 -4.991 161 HA PHE 69 HA PHE 69 -5.408 -22.578 -7.637 162 1HB PHE 69 2HB PHE 69 -3.624 -21.097 -6.816 163 2HB PHE 69 1HB PHE 69 -3.551 -21.921 -5.270 164 HD1 PHE 69 HD1 PHE 69 -3.053 -22.649 -8.893 165 HD2 PHE 69 HD2 PHE 69 -1.796 -23.430 -4.902 166 HE1 PHE 69 HE1 PHE 69 -1.233 -24.043 -9.751 167 HE2 PHE 69 HE2 PHE 69 0.034 -24.830 -5.756 168 HZ PHE 69 HZ PHE 69 0.323 -25.144 -8.176 169 H ILE 70 H ILE 70 -5.248 -24.047 -4.459 170 HA ILE 70 HA ILE 70 -4.261 -26.429 -5.754 171 HB ILE 70 HB ILE 70 -4.497 -27.486 -3.526 172 1HG1 ILE 70 2HG1 ILE 70 -4.804 -25.653 -1.658 173 2HG1 ILE 70 1HG1 ILE 70 -5.756 -24.876 -2.901 174 1HG2 ILE 70 1HG2 ILE 70 -2.405 -26.380 -4.160 175 2HG2 ILE 70 3HG2 ILE 70 -3.019 -24.836 -3.590 176 3HG2 ILE 70 2HG2 ILE 70 -2.702 -26.131 -2.450 177 1HD1 ILE 70 3HD1 ILE 70 -7.153 -26.948 -3.118 178 2HD1 ILE 70 2HD1 ILE 70 -6.148 -27.707 -1.902 179 3HD1 ILE 70 1HD1 ILE 70 -7.157 -26.318 -1.488 180 H HIS 71 H HIS 71 -7.311 -25.091 -4.782 181 HA HIS 71 HA HIS 71 -8.662 -27.669 -5.175 182 1HB HIS 71 2HB HIS 71 -9.534 -25.630 -3.763 183 2HB HIS 71 1HB HIS 71 -10.097 -24.992 -5.308 184 HD1 HIS 71 HD1 HIS 71 -12.289 -25.625 -3.493 185 HD2 HIS 71 HD2 HIS 71 -10.615 -28.595 -5.861 186 HE1 HIS 71 HE1 HIS 71 -13.921 -27.495 -3.746 187 H PHE 72 H PHE 72 -7.794 -25.030 -7.041 188 HA PHE 72 HA PHE 72 -9.405 -25.823 -9.402 189 1HB PHE 72 2HB PHE 72 -7.696 -23.427 -8.751 190 2HB PHE 72 1HB PHE 72 -7.623 -23.875 -10.395 191 HD1 PHE 72 HD2 PHE 72 -9.893 -24.277 -11.619 192 HD2 PHE 72 HD1 PHE 72 -9.625 -22.314 -7.845 193 HE1 PHE 72 HE2 PHE 72 -12.116 -23.318 -11.965 194 HE2 PHE 72 HE1 PHE 72 -11.863 -21.348 -8.200 195 HZ PHE 72 HZ PHE 72 -13.111 -21.850 -10.262 196 H ARG 73 H ARG 73 -6.001 -25.751 -8.514 197 HA ARG 73 HA ARG 73 -4.989 -26.815 -10.954 198 1HB ARG 73 2HB ARG 73 -3.521 -25.976 -9.087 199 2HB ARG 73 1HB ARG 73 -3.988 -27.351 -8.107 200 1HG ARG 73 2HG ARG 73 -2.052 -28.236 -8.943 201 2HG ARG 73 1HG ARG 73 -3.050 -28.679 -10.304 202 1HD ARG 73 2HD ARG 73 -1.385 -26.141 -10.125 203 2HD ARG 73 1HD ARG 73 -0.929 -27.576 -11.021 204 HE ARG 73 HE ARG 73 -3.327 -26.983 -12.161 205 1HH1 ARG 73 2HH1 ARG 73 -0.288 -25.478 -11.737 206 2HH1 ARG 73 1HH1 ARG 73 -0.584 -24.188 -12.847 207 1HH2 ARG 73 1HH2 ARG 73 -3.877 -25.157 -13.473 208 2HH2 ARG 73 2HH2 ARG 73 -2.632 -24.026 -13.856 209 H ILE 74 H ILE 74 -6.339 -28.346 -8.088 210 HA ILE 74 HA ILE 74 -6.144 -31.020 -9.288 211 HB ILE 74 HB ILE 74 -7.289 -30.116 -6.605 212 1HG1 ILE 74 2HG1 ILE 74 -4.481 -31.024 -7.411 213 2HG1 ILE 74 1HG1 ILE 74 -4.906 -29.426 -6.876 214 1HG2 ILE 74 2HG2 ILE 74 -7.998 -32.388 -7.342 215 2HG2 ILE 74 1HG2 ILE 74 -6.319 -32.835 -7.587 216 3HG2 ILE 74 3HG2 ILE 74 -6.917 -32.489 -5.969 217 1HD1 ILE 74 2HD1 ILE 74 -5.564 -30.273 -4.650 218 2HD1 ILE 74 1HD1 ILE 74 -5.085 -31.900 -5.118 219 3HD1 ILE 74 3HD1 ILE 74 -3.883 -30.633 -5.013 220 H GLY 75 H GLY 75 -8.689 -28.727 -8.469 221 1HA GLY 75 2HA GLY 75 -10.758 -30.601 -9.520 222 2HA GLY 75 1HA GLY 75 -11.071 -29.168 -8.551 223 1HN NH2 76 1HT GLY 75 -8.852 -28.542 -11.102 224 2HN NH2 76 2HT GLY 75 -9.973 -27.840 -12.163 No H/Q in entry = 224 Start of MODEL 20 1 1H ACE 50A 1HA ACE 50A 1.171 5.666 7.162 2 2H ACE 50A 2HA ACE 50A 0.427 4.209 7.807 3 3H ACE 50A 3HA ACE 50A -0.581 5.446 7.050 4 H TYR 50 H TYR 50 -0.653 2.831 6.244 5 HA TYR 50 HA TYR 50 -0.773 1.536 4.377 6 1HB TYR 50 2HB TYR 50 0.183 4.081 2.977 7 2HB TYR 50 1HB TYR 50 -0.224 2.608 2.132 8 HD1 TYR 50 HD2 TYR 50 -1.642 5.280 4.325 9 HD2 TYR 50 HD1 TYR 50 -2.529 1.928 1.829 10 HE1 TYR 50 HE2 TYR 50 -4.026 5.863 4.362 11 HE2 TYR 50 HE1 TYR 50 -4.901 2.534 1.880 12 HH TYR 50 HH TYR 50 -6.158 4.981 2.294 13 H GLY 51 H GLY 51 2.033 3.226 4.412 14 1HA GLY 51 2HA GLY 51 4.069 2.232 3.025 15 2HA GLY 51 1HA GLY 51 4.322 2.364 4.742 16 H ASP 52 H ASP 52 3.153 0.336 5.845 17 HA ASP 52 HA ASP 52 4.149 -2.119 4.408 18 1HB ASP 52 2HB ASP 52 4.510 -1.505 7.386 19 2HB ASP 52 1HB ASP 52 4.984 -2.994 6.588 20 H THR 53 H THR 53 1.357 -1.111 4.707 21 HA THR 53 HA THR 53 0.141 -3.066 6.532 22 HB THR 53 HB THR 53 -0.916 -0.661 6.124 23 HG1 THR 53 HG1 THR 53 -2.160 -3.128 6.029 24 1HG2 THR 53 3HG2 THR 53 -0.676 -0.737 3.525 25 2HG2 THR 53 2HG2 THR 53 -1.880 -2.012 3.530 26 3HG2 THR 53 1HG2 THR 53 -2.302 -0.416 4.098 27 H TRP 54 H TRP 54 1.119 -2.949 3.509 28 HA TRP 54 HA TRP 54 -0.667 -4.755 2.317 29 1HB TRP 54 2HB TRP 54 2.331 -4.308 1.729 30 2HB TRP 54 1HB TRP 54 1.230 -5.142 0.628 31 HD1 TRP 54 HD1 TRP 54 2.183 -1.603 1.727 32 HE1 TRP 54 HE1 TRP 54 0.763 0.077 0.545 33 HE3 TRP 54 HE3 TRP 54 -1.175 -4.795 -0.308 34 HZ2 TRP 54 HZ2 TRP 54 -1.487 0.089 -1.040 35 HZ3 TRP 54 HZ3 TRP 54 -2.998 -3.870 -1.698 36 HH2 TRP 54 HH2 TRP 54 -3.154 -1.426 -2.064 37 H ALA 55 H ALA 55 1.739 -5.314 4.599 38 HA ALA 55 HA ALA 55 2.295 -8.072 4.091 39 1HB ALA 55 3HB ALA 55 2.103 -6.590 6.781 40 2HB ALA 55 2HB ALA 55 2.920 -8.124 6.540 41 3HB ALA 55 1HB ALA 55 3.552 -6.670 5.786 42 H GLY 56 H GLY 56 -0.392 -6.409 5.449 43 1HA GLY 56 2HA GLY 56 -1.720 -8.713 6.634 44 2HA GLY 56 1HA GLY 56 -2.505 -7.167 6.236 45 H VAL 57 H VAL 57 -2.156 -6.828 3.687 46 HA VAL 57 HA VAL 57 -4.043 -8.382 2.379 47 HB VAL 57 HB VAL 57 -1.658 -6.751 1.418 48 1HG1 VAL 57 1HG1 VAL 57 -3.974 -7.795 -0.280 49 2HG1 VAL 57 3HG1 VAL 57 -2.746 -6.656 -0.826 50 3HG1 VAL 57 2HG1 VAL 57 -2.295 -8.299 -0.413 51 1HG2 VAL 57 2HG2 VAL 57 -3.417 -5.482 2.630 52 2HG2 VAL 57 1HG2 VAL 57 -3.377 -5.008 0.947 53 3HG2 VAL 57 3HG2 VAL 57 -4.638 -6.085 1.525 54 H GLU 58 H GLU 58 -0.516 -8.774 2.244 55 HA GLU 58 HA GLU 58 -0.700 -11.044 0.510 56 1HB GLU 58 2HB GLU 58 1.435 -9.714 2.034 57 2HB GLU 58 1HB GLU 58 1.614 -11.438 2.214 58 1HG GLU 58 2HG GLU 58 1.090 -11.176 -0.530 59 2HG GLU 58 1HG GLU 58 2.006 -9.734 -0.163 60 H ALA 59 H ALA 59 -1.287 -10.855 3.893 61 HA ALA 59 HA ALA 59 -0.794 -13.707 4.325 62 1HB ALA 59 2HB ALA 59 -2.609 -11.756 5.883 63 2HB ALA 59 1HB ALA 59 -2.092 -13.337 6.461 64 3HB ALA 59 3HB ALA 59 -0.912 -12.058 6.236 65 H ILE 60 H ILE 60 -3.208 -11.847 2.929 66 HA ILE 60 HA ILE 60 -5.308 -13.892 3.081 67 HB ILE 60 HB ILE 60 -5.261 -11.453 1.225 68 1HG1 ILE 60 2HG1 ILE 60 -6.008 -11.410 4.199 69 2HG1 ILE 60 1HG1 ILE 60 -4.560 -10.719 3.540 70 1HG2 ILE 60 3HG2 ILE 60 -7.136 -13.082 1.018 71 2HG2 ILE 60 2HG2 ILE 60 -7.519 -12.873 2.719 72 3HG2 ILE 60 1HG2 ILE 60 -7.721 -11.541 1.592 73 1HD1 ILE 60 2HD1 ILE 60 -5.872 -9.222 2.112 74 2HD1 ILE 60 1HD1 ILE 60 -7.351 -9.830 2.843 75 3HD1 ILE 60 3HD1 ILE 60 -6.160 -9.000 3.830 76 H ILE 61 H ILE 61 -3.475 -12.348 0.486 77 HA ILE 61 HA ILE 61 -4.247 -14.206 -1.552 78 HB ILE 61 HB ILE 61 -2.479 -13.126 -2.818 79 1HG1 ILE 61 2HG1 ILE 61 -0.883 -11.604 -1.484 80 2HG1 ILE 61 1HG1 ILE 61 -1.230 -12.783 -0.209 81 1HG2 ILE 61 2HG2 ILE 61 -4.348 -11.595 -2.251 82 2HG2 ILE 61 1HG2 ILE 61 -3.499 -11.057 -0.817 83 3HG2 ILE 61 3HG2 ILE 61 -2.838 -10.732 -2.398 84 1HD1 ILE 61 1HD1 ILE 61 -0.601 -14.646 -1.729 85 2HD1 ILE 61 3HD1 ILE 61 -0.324 -13.477 -2.995 86 3HD1 ILE 61 2HD1 ILE 61 0.699 -13.493 -1.553 87 H ARG 62 H ARG 62 -1.751 -14.368 0.904 88 HA ARG 62 HA ARG 62 -0.289 -16.576 -0.053 89 1HB ARG 62 2HB ARG 62 -0.946 -15.540 2.719 90 2HB ARG 62 1HB ARG 62 -0.092 -17.050 2.579 91 1HG ARG 62 2HG ARG 62 0.947 -14.574 1.152 92 2HG ARG 62 1HG ARG 62 1.330 -14.887 2.838 93 1HD ARG 62 2HD ARG 62 2.211 -17.122 2.165 94 2HD ARG 62 1HD ARG 62 1.882 -16.721 0.476 95 HE ARG 62 HE ARG 62 3.446 -14.682 0.958 96 1HH1 ARG 62 1HH2 ARG 62 4.452 -15.055 3.529 97 2HH1 ARG 62 2HH2 ARG 62 5.782 -16.146 3.382 98 1HH2 ARG 62 2HH1 ARG 62 4.774 -17.293 0.239 99 2HH2 ARG 62 1HH1 ARG 62 5.970 -17.444 1.476 100 H ILE 63 H ILE 63 -3.502 -16.484 1.261 101 HA ILE 63 HA ILE 63 -3.582 -19.491 1.193 102 HB ILE 63 HB ILE 63 -3.723 -18.621 3.411 103 1HG1 ILE 63 2HG1 ILE 63 -6.579 -19.335 2.753 104 2HG1 ILE 63 1HG1 ILE 63 -5.309 -20.473 2.374 105 1HG2 ILE 63 2HG2 ILE 63 -6.150 -17.069 2.451 106 2HG2 ILE 63 1HG2 ILE 63 -5.620 -17.228 4.117 107 3HG2 ILE 63 3HG2 ILE 63 -4.611 -16.382 2.971 108 1HD1 ILE 63 2HD1 ILE 63 -5.765 -19.242 5.120 109 2HD1 ILE 63 1HD1 ILE 63 -6.214 -20.876 4.641 110 3HD1 ILE 63 3HD1 ILE 63 -4.520 -20.417 4.706 111 H LEU 64 H LEU 64 -5.409 -16.632 0.457 112 HA LEU 64 HA LEU 64 -7.895 -17.484 -0.375 113 1HB LEU 64 2HB LEU 64 -7.258 -15.144 -0.227 114 2HB LEU 64 1HB LEU 64 -6.052 -15.327 -1.478 115 HG LEU 64 HG LEU 64 -7.838 -15.888 -3.085 116 1HD1 LEU 64 3HD1 LEU 64 -9.731 -15.069 -0.821 117 2HD1 LEU 64 2HD1 LEU 64 -10.224 -15.367 -2.478 118 3HD1 LEU 64 1HD1 LEU 64 -9.619 -16.683 -1.504 119 1HD2 LEU 64 2HD2 LEU 64 -7.006 -13.577 -2.957 120 2HD2 LEU 64 1HD2 LEU 64 -8.718 -13.566 -3.321 121 3HD2 LEU 64 3HD2 LEU 64 -8.169 -13.203 -1.698 122 H GLN 65 H GLN 65 -5.459 -16.736 -2.788 123 HA GLN 65 HA GLN 65 -6.736 -18.626 -4.553 124 1HB GLN 65 2HB GLN 65 -4.852 -18.022 -6.115 125 2HB GLN 65 1HB GLN 65 -5.680 -16.610 -5.506 126 1HG GLN 65 2HG GLN 65 -3.853 -16.163 -3.909 127 2HG GLN 65 1HG GLN 65 -3.065 -17.684 -4.335 128 1HE2 GLN 65 2HE2 GLN 65 -1.315 -15.617 -6.643 129 2HE2 GLN 65 1HE2 GLN 65 -1.174 -16.385 -5.133 130 H GLN 66 H GLN 66 -4.777 -19.091 -1.959 131 HA GLN 66 HA GLN 66 -3.031 -21.138 -3.138 132 1HB GLN 66 2HB GLN 66 -2.827 -19.778 -0.839 133 2HB GLN 66 1HB GLN 66 -3.830 -21.085 -0.211 134 1HG GLN 66 2HG GLN 66 -1.514 -21.692 0.192 135 2HG GLN 66 1HG GLN 66 -2.089 -22.721 -1.112 136 1HE2 GLN 66 2HE2 GLN 66 0.599 -19.763 -1.954 137 2HE2 GLN 66 1HE2 GLN 66 -0.316 -19.665 -0.517 138 H LEU 67 H LEU 67 -6.122 -20.863 -1.621 139 HA LEU 67 HA LEU 67 -6.662 -23.741 -1.520 140 1HB LEU 67 2HB LEU 67 -8.542 -21.347 -1.258 141 2HB LEU 67 1HB LEU 67 -8.943 -23.001 -0.843 142 HG LEU 67 HG LEU 67 -6.747 -21.352 0.465 143 1HD1 LEU 67 2HD1 LEU 67 -9.505 -22.203 1.514 144 2HD1 LEU 67 1HD1 LEU 67 -8.292 -21.348 2.443 145 3HD1 LEU 67 3HD1 LEU 67 -9.041 -20.569 1.064 146 1HD2 LEU 67 3HD2 LEU 67 -7.838 -24.113 1.202 147 2HD2 LEU 67 2HD2 LEU 67 -6.244 -23.800 0.542 148 3HD2 LEU 67 1HD2 LEU 67 -6.659 -23.213 2.133 149 H LEU 68 H LEU 68 -7.238 -21.074 -3.566 150 HA LEU 68 HA LEU 68 -9.038 -22.559 -5.282 151 1HB LEU 68 2HB LEU 68 -7.460 -19.996 -5.632 152 2HB LEU 68 1HB LEU 68 -8.488 -20.567 -6.905 153 HG LEU 68 HG LEU 68 -9.531 -19.974 -4.075 154 1HD1 LEU 68 1HD1 LEU 68 -9.721 -18.269 -6.620 155 2HD1 LEU 68 3HD1 LEU 68 -10.489 -17.911 -5.086 156 3HD1 LEU 68 2HD1 LEU 68 -8.744 -17.872 -5.218 157 1HD2 LEU 68 3HD2 LEU 68 -10.906 -21.610 -5.485 158 2HD2 LEU 68 2HD2 LEU 68 -11.751 -20.100 -5.215 159 3HD2 LEU 68 1HD2 LEU 68 -10.978 -20.406 -6.756 160 H PHE 69 H PHE 69 -5.620 -21.994 -5.288 161 HA PHE 69 HA PHE 69 -5.280 -23.101 -7.915 162 1HB PHE 69 2HB PHE 69 -3.308 -21.902 -7.145 163 2HB PHE 69 1HB PHE 69 -3.507 -22.428 -5.489 164 HD1 PHE 69 HD1 PHE 69 -2.670 -23.827 -8.874 165 HD2 PHE 69 HD2 PHE 69 -2.136 -24.100 -4.659 166 HE1 PHE 69 HE1 PHE 69 -0.988 -25.590 -9.194 167 HE2 PHE 69 HE2 PHE 69 -0.467 -25.855 -4.979 168 HZ PHE 69 HZ PHE 69 0.119 -26.614 -7.250 169 H ILE 70 H ILE 70 -5.568 -24.437 -4.680 170 HA ILE 70 HA ILE 70 -4.913 -27.022 -5.853 171 HB ILE 70 HB ILE 70 -5.341 -27.930 -3.613 172 1HG1 ILE 70 2HG1 ILE 70 -5.503 -25.995 -1.814 173 2HG1 ILE 70 1HG1 ILE 70 -6.291 -25.174 -3.132 174 1HG2 ILE 70 2HG2 ILE 70 -3.094 -27.111 -4.163 175 2HG2 ILE 70 1HG2 ILE 70 -3.528 -25.493 -3.642 176 3HG2 ILE 70 3HG2 ILE 70 -3.431 -26.797 -2.471 177 1HD1 ILE 70 3HD1 ILE 70 -7.925 -27.080 -3.326 178 2HD1 ILE 70 2HD1 ILE 70 -7.082 -27.887 -2.022 179 3HD1 ILE 70 1HD1 ILE 70 -7.928 -26.369 -1.728 180 H HIS 71 H HIS 71 -7.642 -25.144 -5.055 181 HA HIS 71 HA HIS 71 -9.527 -27.302 -5.229 182 1HB HIS 71 2HB HIS 71 -10.008 -24.955 -4.274 183 2HB HIS 71 1HB HIS 71 -9.977 -24.336 -5.923 184 HD1 HIS 71 HD1 HIS 71 -12.444 -23.701 -4.624 185 HD2 HIS 71 HD2 HIS 71 -11.893 -27.469 -6.305 186 HE1 HIS 71 HE1 HIS 71 -14.666 -24.728 -5.073 187 H PHE 72 H PHE 72 -8.170 -25.108 -7.360 188 HA PHE 72 HA PHE 72 -9.538 -26.057 -9.775 189 1HB PHE 72 2HB PHE 72 -7.618 -23.853 -9.165 190 2HB PHE 72 1HB PHE 72 -7.371 -24.515 -10.723 191 HD1 PHE 72 HD1 PHE 72 -9.760 -22.814 -8.498 192 HD2 PHE 72 HD2 PHE 72 -9.216 -24.413 -12.407 193 HE1 PHE 72 HE1 PHE 72 -11.790 -21.649 -9.267 194 HE2 PHE 72 HE2 PHE 72 -11.230 -23.253 -13.164 195 HZ PHE 72 HZ PHE 72 -12.527 -21.867 -11.601 196 H ARG 73 H ARG 73 -6.237 -26.288 -8.598 197 HA ARG 73 HA ARG 73 -5.263 -27.809 -10.788 198 1HB ARG 73 2HB ARG 73 -3.803 -26.772 -9.012 199 2HB ARG 73 1HB ARG 73 -4.351 -27.983 -7.870 200 1HG ARG 73 2HG ARG 73 -2.126 -28.518 -8.860 201 2HG ARG 73 1HG ARG 73 -3.310 -29.758 -9.217 202 1HD ARG 73 2HD ARG 73 -1.851 -29.030 -11.218 203 2HD ARG 73 1HD ARG 73 -3.582 -28.934 -11.513 204 HE ARG 73 HE ARG 73 -2.507 -26.457 -10.437 205 1HH1 ARG 73 1HH2 ARG 73 -4.298 -27.662 -12.894 206 2HH1 ARG 73 2HH2 ARG 73 -3.688 -26.637 -14.142 207 1HH2 ARG 73 2HH1 ARG 73 -1.066 -25.435 -12.144 208 2HH2 ARG 73 1HH1 ARG 73 -1.797 -25.348 -13.707 209 H ILE 74 H ILE 74 -6.880 -28.884 -7.794 210 HA ILE 74 HA ILE 74 -6.632 -31.673 -8.713 211 HB ILE 74 HB ILE 74 -8.024 -30.499 -6.248 212 1HG1 ILE 74 2HG1 ILE 74 -5.172 -31.522 -6.719 213 2HG1 ILE 74 1HG1 ILE 74 -5.616 -29.884 -6.314 214 1HG2 ILE 74 2HG2 ILE 74 -8.710 -32.817 -6.864 215 2HG2 ILE 74 1HG2 ILE 74 -7.024 -33.319 -6.877 216 3HG2 ILE 74 3HG2 ILE 74 -7.794 -32.813 -5.372 217 1HD1 ILE 74 2HD1 ILE 74 -6.455 -30.596 -4.095 218 2HD1 ILE 74 1HD1 ILE 74 -5.973 -32.251 -4.435 219 3HD1 ILE 74 3HD1 ILE 74 -4.759 -30.992 -4.312 220 H GLY 75 H GLY 75 -9.134 -29.182 -8.426 221 1HA GLY 75 2HA GLY 75 -10.972 -31.022 -9.925 222 2HA GLY 75 1HA GLY 75 -11.547 -29.938 -8.663 223 1HN NH2 76 1HT GLY 75 -11.155 -27.525 -9.149 224 2HN NH2 76 2HT GLY 75 -11.282 -27.044 -10.781 No H/Q in entry = 224
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