NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
8092 | 1ljv | 5379 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ALA 1 1H ALA 1 9.179 -1.015 2.812 2 2H ALA 1 2H ALA 1 9.218 -2.580 2.305 3 3H ALA 1 3H ALA 1 9.193 -2.242 3.915 4 HA ALA 1 HA ALA 1 11.384 -2.611 3.762 5 1HB ALA 1 1HB ALA 1 11.306 -3.375 1.466 6 2HB ALA 1 2HB ALA 1 11.183 -1.707 0.863 7 3HB ALA 1 3HB ALA 1 12.667 -2.258 1.672 8 HA PRO 2 HA PRO 2 11.686 1.860 4.745 9 1HB PRO 2 1HB PRO 2 12.594 1.558 7.323 10 2HB PRO 2 2HB PRO 2 10.874 1.510 6.859 11 1HG PRO 2 1HG PRO 2 12.663 -0.775 7.572 12 2HG PRO 2 2HG PRO 2 10.904 -0.570 7.840 13 1HD PRO 2 1HD PRO 2 12.157 -2.019 5.745 14 2HD PRO 2 2HD PRO 2 10.429 -1.561 5.830 15 H LEU 3 H LEU 3 13.618 3.124 5.299 16 HA LEU 3 HA LEU 3 16.213 1.948 5.569 17 1HB LEU 3 1HB LEU 3 15.295 1.901 2.923 18 2HB LEU 3 2HB LEU 3 16.127 3.428 2.968 19 HG LEU 3 HG LEU 3 17.614 1.777 2.164 20 1HD1 LEU 3 1HD1 LEU 3 18.628 2.013 5.001 21 2HD1 LEU 3 2HD1 LEU 3 19.498 2.147 3.456 22 3HD1 LEU 3 3HD1 LEU 3 18.446 3.462 3.986 23 1HD2 LEU 3 1HD2 LEU 3 18.253 -0.260 3.385 24 2HD2 LEU 3 2HD2 LEU 3 17.083 0.119 4.666 25 3HD2 LEU 3 3HD2 LEU 3 16.515 -0.236 3.034 26 H GLU 4 H GLU 4 16.976 3.387 6.993 27 HA GLU 4 HA GLU 4 17.136 5.296 8.273 28 1HB GLU 4 1HB GLU 4 18.280 6.176 5.609 29 2HB GLU 4 2HB GLU 4 18.417 7.090 7.117 30 1HG GLU 4 1HG GLU 4 19.347 4.796 8.072 31 2HG GLU 4 2HG GLU 4 19.726 4.481 6.382 32 HA PRO 5 HA PRO 5 13.299 7.427 6.921 33 1HB PRO 5 1HB PRO 5 11.911 7.317 9.294 34 2HB PRO 5 2HB PRO 5 11.904 6.010 8.076 35 1HG PRO 5 1HG PRO 5 13.423 6.166 10.663 36 2HG PRO 5 2HG PRO 5 12.715 4.738 9.851 37 1HD PRO 5 1HD PRO 5 15.417 5.534 9.778 38 2HD PRO 5 2HD PRO 5 14.653 4.387 8.637 39 H GLU 6 H GLU 6 12.628 9.537 7.364 40 HA GLU 6 HA GLU 6 13.829 11.077 9.544 41 1HB GLU 6 1HB GLU 6 15.418 11.099 7.527 42 2HB GLU 6 2HB GLU 6 14.190 11.975 6.633 43 1HG GLU 6 1HG GLU 6 14.744 13.120 9.332 44 2HG GLU 6 2HG GLU 6 16.190 12.973 8.356 45 H TYR 7 H TYR 7 12.117 12.141 10.344 46 HA TYR 7 HA TYR 7 9.503 12.249 9.481 47 1HB TYR 7 1HB TYR 7 11.182 13.629 11.466 48 2HB TYR 7 2HB TYR 7 9.878 14.634 10.891 49 HD1 TYR 7 HD1 TYR 7 8.268 14.774 12.518 50 HD2 TYR 7 HD2 TYR 7 9.978 10.915 11.597 51 HE1 TYR 7 HE1 TYR 7 6.704 13.694 14.125 52 HE2 TYR 7 HE2 TYR 7 8.380 9.843 13.186 53 HH TYR 7 HH TYR 7 6.763 11.435 15.540 54 HA PRO 8 HA PRO 8 10.363 15.131 6.071 55 1HB PRO 8 1HB PRO 8 8.565 14.229 4.240 56 2HB PRO 8 2HB PRO 8 10.097 13.382 4.575 57 1HG PRO 8 1HG PRO 8 7.341 12.689 5.472 58 2HG PRO 8 2HG PRO 8 8.694 11.591 5.070 59 1HD PRO 8 1HD PRO 8 7.842 12.475 7.655 60 2HD PRO 8 2HD PRO 8 9.310 11.562 7.281 61 H GLY 9 H GLY 9 8.889 16.695 4.905 62 1HA GLY 9 1HA GLY 9 7.850 18.514 6.587 63 2HA GLY 9 2HA GLY 9 7.304 18.388 4.918 64 H ASP 10 H ASP 10 5.446 16.906 4.496 65 HA ASP 10 HA ASP 10 3.586 16.411 6.717 66 1HB ASP 10 1HB ASP 10 1.849 17.809 5.455 67 2HB ASP 10 2HB ASP 10 3.061 18.626 6.410 68 H ASN 11 H ASN 11 4.569 14.370 5.602 69 HA ASN 11 HA ASN 11 2.377 13.101 4.142 70 1HB ASN 11 1HB ASN 11 3.868 12.330 2.306 71 2HB ASN 11 2HB ASN 11 3.542 14.059 2.279 72 1HD2 ASN 11 1HD2 ASN 11 5.804 12.560 0.957 73 2HD2 ASN 11 2HD2 ASN 11 7.192 13.393 1.652 74 H ALA 12 H ALA 12 2.080 11.269 5.372 75 HA ALA 12 HA ALA 12 4.013 10.083 7.073 76 1HB ALA 12 1HB ALA 12 2.034 9.114 7.575 77 2HB ALA 12 2HB ALA 12 1.381 9.298 5.927 78 3HB ALA 12 3HB ALA 12 2.461 7.948 6.314 79 H THR 13 H THR 13 5.611 8.725 6.792 80 HA THR 13 HA THR 13 7.226 8.670 4.641 81 HB THR 13 HB THR 13 8.258 6.590 5.555 82 HG1 THR 13 HG1 THR 13 6.002 6.626 7.293 83 1HG2 THR 13 1HG2 THR 13 8.741 8.805 6.621 84 2HG2 THR 13 2HG2 THR 13 7.452 8.473 7.806 85 3HG2 THR 13 3HG2 THR 13 8.873 7.416 7.717 86 HA PRO 14 HA PRO 14 5.430 6.263 1.489 87 1HB PRO 14 1HB PRO 14 7.590 5.316 0.040 88 2HB PRO 14 2HB PRO 14 6.970 6.989 0.002 89 1HG PRO 14 1HG PRO 14 9.376 5.918 1.431 90 2HG PRO 14 2HG PRO 14 9.115 7.529 0.701 91 1HD PRO 14 1HD PRO 14 8.916 6.901 3.428 92 2HD PRO 14 2HD PRO 14 8.220 8.355 2.657 93 H GLU 15 H GLU 15 7.309 4.701 3.887 94 HA GLU 15 HA GLU 15 6.717 1.955 3.094 95 1HB GLU 15 1HB GLU 15 7.594 1.351 5.277 96 2HB GLU 15 2HB GLU 15 8.698 2.452 4.453 97 1HG GLU 15 1HG GLU 15 8.087 4.285 5.808 98 2HG GLU 15 2HG GLU 15 6.675 3.464 6.488 99 H GLN 16 H GLN 16 4.866 4.514 4.598 100 HA GLN 16 HA GLN 16 3.210 2.747 6.184 101 1HB GLN 16 1HB GLN 16 3.780 5.359 6.349 102 2HB GLN 16 2HB GLN 16 2.338 5.535 5.381 103 1HG GLN 16 1HG GLN 16 0.976 5.144 7.131 104 2HG GLN 16 2HG GLN 16 1.806 3.660 7.568 105 1HE2 GLN 16 1HE2 GLN 16 0.782 5.121 9.659 106 2HE2 GLN 16 2HE2 GLN 16 2.143 5.916 10.457 107 H MET 17 H MET 17 2.582 4.690 3.243 108 HA MET 17 HA MET 17 0.085 3.400 2.605 109 1HB MET 17 1HB MET 17 1.670 5.581 1.592 110 2HB MET 17 2HB MET 17 1.351 4.504 0.235 111 1HG MET 17 1HG MET 17 -0.884 5.283 2.124 112 2HG MET 17 2HG MET 17 -0.350 6.405 0.881 113 1HE MET 17 1HE MET 17 -3.853 4.753 -0.102 114 2HE MET 17 2HE MET 17 -3.274 3.927 1.362 115 3HE MET 17 3HE MET 17 -3.119 5.694 1.220 116 H ALA 18 H ALA 18 3.416 2.458 1.999 117 HA ALA 18 HA ALA 18 3.061 0.619 -0.097 118 1HB ALA 18 1HB ALA 18 5.252 1.250 0.772 119 2HB ALA 18 2HB ALA 18 4.892 0.475 2.332 120 3HB ALA 18 3HB ALA 18 5.055 -0.507 0.870 121 H GLN 19 H GLN 19 2.319 0.227 3.381 122 HA GLN 19 HA GLN 19 1.661 -2.569 3.298 123 1HB GLN 19 1HB GLN 19 1.604 -0.364 5.208 124 2HB GLN 19 2HB GLN 19 0.095 -1.248 5.312 125 1HG GLN 19 1HG GLN 19 2.633 -2.878 5.247 126 2HG GLN 19 2HG GLN 19 2.336 -1.899 6.676 127 1HE2 GLN 19 1HE2 GLN 19 0.948 -2.727 8.271 128 2HE2 GLN 19 2HE2 GLN 19 -0.060 -4.137 7.942 129 H TYR 20 H TYR 20 -0.489 0.307 3.196 130 HA TYR 20 HA TYR 20 -2.907 -1.060 2.609 131 1HB TYR 20 1HB TYR 20 -1.872 1.749 2.307 132 2HB TYR 20 2HB TYR 20 -3.311 1.324 1.408 133 HD1 TYR 20 HD1 TYR 20 -5.275 0.223 2.630 134 HD2 TYR 20 HD2 TYR 20 -2.097 2.340 4.641 135 HE1 TYR 20 HE1 TYR 20 -6.794 0.670 4.547 136 HE2 TYR 20 HE2 TYR 20 -3.637 2.806 6.558 137 HH TYR 20 HH TYR 20 -7.042 1.755 6.503 138 H ALA 21 H ALA 21 -0.496 0.323 0.316 139 HA ALA 21 HA ALA 21 -1.871 -0.334 -2.076 140 1HB ALA 21 1HB ALA 21 0.390 -0.149 -3.100 141 2HB ALA 21 2HB ALA 21 0.056 1.177 -1.964 142 3HB ALA 21 3HB ALA 21 1.115 -0.162 -1.475 143 H ALA 22 H ALA 22 0.465 -2.310 -0.150 144 HA ALA 22 HA ALA 22 0.239 -4.642 -1.815 145 1HB ALA 22 1HB ALA 22 1.917 -5.260 -0.484 146 2HB ALA 22 2HB ALA 22 1.614 -3.918 0.630 147 3HB ALA 22 3HB ALA 22 0.780 -5.453 0.864 148 H GLU 23 H GLU 23 -1.606 -3.631 1.116 149 HA GLU 23 HA GLU 23 -3.321 -5.821 1.408 150 1HB GLU 23 1HB GLU 23 -3.108 -3.714 2.849 151 2HB GLU 23 2HB GLU 23 -4.223 -2.954 1.720 152 1HG GLU 23 1HG GLU 23 -5.712 -3.671 3.285 153 2HG GLU 23 2HG GLU 23 -5.747 -5.058 2.207 154 H LEU 24 H LEU 24 -3.786 -2.968 -0.732 155 HA LEU 24 HA LEU 24 -6.234 -3.798 -1.902 156 1HB LEU 24 1HB LEU 24 -5.265 -1.525 -2.075 157 2HB LEU 24 2HB LEU 24 -4.012 -2.136 -3.147 158 HG LEU 24 HG LEU 24 -6.583 -3.034 -4.175 159 1HD1 LEU 24 1HD1 LEU 24 -7.387 -1.049 -2.778 160 2HD1 LEU 24 2HD1 LEU 24 -6.600 -0.045 -4.029 161 3HD1 LEU 24 3HD1 LEU 24 -7.865 -1.227 -4.462 162 1HD2 LEU 24 1HD2 LEU 24 -4.658 -2.770 -5.590 163 2HD2 LEU 24 2HD2 LEU 24 -5.919 -1.657 -6.146 164 3HD2 LEU 24 3HD2 LEU 24 -4.541 -1.040 -5.210 165 H ARG 25 H ARG 25 -2.877 -4.471 -3.032 166 HA ARG 25 HA ARG 25 -3.542 -5.995 -5.350 167 1HB ARG 25 1HB ARG 25 -1.285 -5.478 -5.063 168 2HB ARG 25 2HB ARG 25 -1.201 -6.089 -3.427 169 1HG ARG 25 1HG ARG 25 -1.785 -8.027 -5.673 170 2HG ARG 25 2HG ARG 25 -0.149 -7.431 -5.439 171 1HD ARG 25 1HD ARG 25 0.012 -8.331 -3.212 172 2HD ARG 25 2HD ARG 25 -1.700 -8.675 -3.136 173 HE ARG 25 HNE ARG 25 -1.426 -10.630 -4.279 174 1HH1 ARG 25 2HH2 ARG 25 1.484 -8.800 -4.723 175 2HH1 ARG 25 1HH2 ARG 25 2.312 -10.058 -5.605 176 1HH2 ARG 25 2HH1 ARG 25 -0.308 -12.320 -5.284 177 2HH2 ARG 25 1HH1 ARG 25 1.272 -12.017 -5.936 178 H ARG 26 H ARG 26 -3.693 -6.952 -1.962 179 HA ARG 26 HA ARG 26 -4.250 -9.771 -2.536 180 1HB ARG 26 1HB ARG 26 -5.184 -8.552 0.050 181 2HB ARG 26 2HB ARG 26 -4.428 -10.117 -0.270 182 1HG ARG 26 1HG ARG 26 -2.287 -8.649 -0.804 183 2HG ARG 26 2HG ARG 26 -3.217 -7.392 -0.001 184 1HD ARG 26 1HD ARG 26 -2.240 -8.042 1.865 185 2HD ARG 26 2HD ARG 26 -3.437 -9.350 1.858 186 HE ARG 26 HNE ARG 26 -1.018 -9.861 0.278 187 1HH1 ARG 26 2HH2 ARG 26 -2.297 -10.136 3.524 188 2HH1 ARG 26 1HH2 ARG 26 -1.138 -11.351 3.993 189 1HH2 ARG 26 2HH1 ARG 26 0.457 -11.400 0.899 190 2HH2 ARG 26 1HH1 ARG 26 0.420 -12.040 2.510 191 H TYR 27 H TYR 27 -6.208 -6.943 -1.689 192 HA TYR 27 HA TYR 27 -8.777 -7.964 -1.675 193 1HB TYR 27 1HB TYR 27 -7.829 -5.490 -1.509 194 2HB TYR 27 2HB TYR 27 -8.273 -5.418 -3.207 195 HD1 TYR 27 HD1 TYR 27 -10.739 -6.034 -3.847 196 HD2 TYR 27 HD2 TYR 27 -9.424 -5.172 0.174 197 HE1 TYR 27 HE1 TYR 27 -13.078 -5.543 -3.190 198 HE2 TYR 27 HE2 TYR 27 -11.781 -4.678 0.831 199 HH TYR 27 HH TYR 27 -14.496 -5.078 -1.424 200 H ILE 28 H ILE 28 -6.886 -7.110 -4.590 201 HA ILE 28 HA ILE 28 -8.816 -7.656 -6.568 202 HB ILE 28 HB ILE 28 -5.817 -8.120 -6.665 203 1HG1 ILE 28 1HG1 ILE 28 -5.858 -5.919 -6.189 204 2HG1 ILE 28 2HG1 ILE 28 -5.941 -5.829 -7.926 205 1HG2 ILE 28 1HG2 ILE 28 -6.499 -7.482 -9.260 206 2HG2 ILE 28 2HG2 ILE 28 -6.119 -9.080 -8.620 207 3HG2 ILE 28 3HG2 ILE 28 -7.790 -8.583 -8.760 208 1HD1 ILE 28 1HD1 ILE 28 -8.175 -5.351 -5.911 209 2HD1 ILE 28 2HD1 ILE 28 -7.492 -4.240 -7.096 210 3HD1 ILE 28 3HD1 ILE 28 -8.508 -5.609 -7.624 211 H ASN 29 H ASN 29 -6.562 -9.995 -5.100 212 HA ASN 29 HA ASN 29 -7.505 -12.268 -6.590 213 1HB ASN 29 1HB ASN 29 -5.334 -11.944 -5.204 214 2HB ASN 29 2HB ASN 29 -6.314 -12.330 -3.784 215 1HD2 ASN 29 1HD2 ASN 29 -4.555 -14.123 -3.738 216 2HD2 ASN 29 2HD2 ASN 29 -5.000 -15.553 -4.683 217 H MET 30 H MET 30 -8.407 -10.911 -3.408 218 HA MET 30 HA MET 30 -10.573 -12.766 -2.897 219 1HB MET 30 1HB MET 30 -9.671 -10.137 -1.672 220 2HB MET 30 2HB MET 30 -11.179 -10.900 -1.184 221 1HG MET 30 1HG MET 30 -9.940 -11.978 0.323 222 2HG MET 30 2HG MET 30 -9.574 -13.065 -1.000 223 1HE MET 30 1HE MET 30 -8.807 -9.919 0.760 224 2HE MET 30 2HE MET 30 -7.271 -10.363 1.543 225 3HE MET 30 3HE MET 30 -7.272 -9.396 0.057 226 H LEU 31 H LEU 31 -10.496 -10.063 -4.972 227 HA LEU 31 HA LEU 31 -13.466 -9.874 -5.158 228 1HB LEU 31 1HB LEU 31 -12.636 -7.738 -4.912 229 2HB LEU 31 2HB LEU 31 -11.119 -8.121 -5.699 230 HG LEU 31 HG LEU 31 -12.177 -8.026 -7.896 231 1HD1 LEU 31 1HD1 LEU 31 -14.352 -7.794 -8.237 232 2HD1 LEU 31 2HD1 LEU 31 -14.649 -7.876 -6.497 233 3HD1 LEU 31 3HD1 LEU 31 -14.407 -6.302 -7.288 234 1HD2 LEU 31 1HD2 LEU 31 -12.030 -5.644 -8.036 235 2HD2 LEU 31 2HD2 LEU 31 -12.426 -5.446 -6.307 236 3HD2 LEU 31 3HD2 LEU 31 -10.883 -6.166 -6.804 237 H THR 32 H THR 32 -10.908 -11.554 -6.564 238 HA THR 32 HA THR 32 -10.571 -12.728 -8.465 239 HB THR 32 HB THR 32 -13.606 -12.720 -8.691 240 HG1 THR 32 HG1 THR 32 -11.737 -14.093 -7.120 241 1HG2 THR 32 1HG2 THR 32 -11.466 -14.436 -9.962 242 2HG2 THR 32 2HG2 THR 32 -13.032 -15.148 -9.512 243 3HG2 THR 32 3HG2 THR 32 -12.980 -13.800 -10.653 244 H ARG 33 H ARG 33 -10.824 -9.700 -8.566 245 HA ARG 33 HA ARG 33 -10.429 -9.338 -11.413 246 1HB ARG 33 1HB ARG 33 -13.055 -8.669 -10.159 247 2HB ARG 33 2HB ARG 33 -12.302 -7.294 -10.961 248 1HG ARG 33 1HG ARG 33 -11.931 -8.811 -12.985 249 2HG ARG 33 2HG ARG 33 -12.988 -9.986 -12.203 250 1HD ARG 33 1HD ARG 33 -14.841 -8.860 -12.777 251 2HD ARG 33 2HD ARG 33 -14.205 -7.314 -12.192 252 HE ARG 33 HNE ARG 33 -12.808 -7.664 -14.503 253 1HH1 ARG 33 2HH2 ARG 33 -16.243 -7.790 -13.934 254 2HH1 ARG 33 1HH2 ARG 33 -16.669 -7.300 -15.550 255 1HH2 ARG 33 2HH1 ARG 33 -13.341 -6.974 -16.556 256 2HH2 ARG 33 1HH1 ARG 33 -15.020 -6.896 -17.016 257 HA PRO 34 HA PRO 34 -8.064 -5.956 -9.722 258 1HB PRO 34 1HB PRO 34 -7.827 -4.268 -11.874 259 2HB PRO 34 2HB PRO 34 -6.913 -5.787 -11.674 260 1HG PRO 34 1HG PRO 34 -9.244 -5.208 -13.458 261 2HG PRO 34 2HG PRO 34 -7.914 -6.387 -13.667 262 1HD PRO 34 1HD PRO 34 -10.548 -6.903 -12.730 263 2HD PRO 34 2HD PRO 34 -9.163 -8.035 -12.686 264 H ARG 35 H ARG 35 -8.210 -3.814 -8.971 265 HA ARG 35 HA ARG 35 -10.932 -2.597 -9.010 266 1HB ARG 35 1HB ARG 35 -9.921 -3.309 -6.829 267 2HB ARG 35 2HB ARG 35 -8.659 -2.095 -7.039 268 1HG ARG 35 1HG ARG 35 -11.435 -1.047 -7.368 269 2HG ARG 35 2HG ARG 35 -11.125 -1.733 -5.775 270 1HD ARG 35 1HD ARG 35 -9.402 -0.210 -5.295 271 2HD ARG 35 2HD ARG 35 -9.178 0.237 -6.996 272 HE ARG 35 HNE ARG 35 -11.813 0.884 -6.006 273 1HH1 ARG 35 2HH2 ARG 35 -8.537 2.066 -6.177 274 2HH1 ARG 35 1HH2 ARG 35 -8.933 3.708 -5.764 275 1HH2 ARG 35 2HH1 ARG 35 -12.371 3.039 -5.683 276 2HH2 ARG 35 1HH1 ARG 35 -11.125 4.254 -5.636 277 H TYR 36 H TYR 36 -7.637 -1.908 -9.865 278 HA TYR 36 HA TYR 36 -6.601 -0.214 -10.944 279 1HB TYR 36 1HB TYR 36 -9.271 -0.469 -12.172 280 2HB TYR 36 2HB TYR 36 -8.574 1.095 -12.437 281 HD1 TYR 36 HD1 TYR 36 -7.009 -2.349 -12.319 282 HD2 TYR 36 HD2 TYR 36 -7.830 1.185 -14.640 283 HE1 TYR 36 HE1 TYR 36 -5.817 -3.355 -14.254 284 HE2 TYR 36 HE2 TYR 36 -6.590 0.197 -16.562 285 HH TYR 36 HH TYR 36 -5.243 -3.097 -16.446 286 1HN NH2 37 1HN NH2 37 -7.122 2.383 -11.646 287 2HN NH2 37 2HN NH2 37 -7.247 3.301 -10.136 Start of MODEL 2 1 1H ALA 1 1H ALA 1 -12.865 0.866 18.492 2 2H ALA 1 2H ALA 1 -13.512 -0.640 18.327 3 3H ALA 1 3H ALA 1 -12.954 -0.150 19.788 4 HA ALA 1 HA ALA 1 -11.195 -0.326 17.437 5 1HB ALA 1 1HB ALA 1 -9.426 -0.547 19.217 6 2HB ALA 1 2HB ALA 1 -10.259 1.018 19.191 7 3HB ALA 1 3HB ALA 1 -10.675 -0.188 20.427 8 HA PRO 2 HA PRO 2 -12.267 -4.703 18.068 9 1HB PRO 2 1HB PRO 2 -12.314 -5.425 15.406 10 2HB PRO 2 2HB PRO 2 -13.702 -4.746 16.296 11 1HG PRO 2 1HG PRO 2 -11.923 -3.397 14.305 12 2HG PRO 2 2HG PRO 2 -13.635 -3.080 14.703 13 1HD PRO 2 1HD PRO 2 -11.370 -1.633 15.621 14 2HD PRO 2 2HD PRO 2 -13.041 -1.490 16.233 15 H LEU 3 H LEU 3 -10.054 -3.758 15.376 16 HA LEU 3 HA LEU 3 -7.688 -4.778 16.643 17 1HB LEU 3 1HB LEU 3 -9.385 -6.697 15.301 18 2HB LEU 3 2HB LEU 3 -7.953 -6.551 14.329 19 1HD1 LEU 3 1HD1 LEU 3 -9.190 -8.541 16.955 20 2HD1 LEU 3 2HD1 LEU 3 -8.434 -9.049 15.428 21 3HD1 LEU 3 3HD1 LEU 3 -7.604 -9.334 16.982 22 1HD2 LEU 3 1HD2 LEU 3 -6.041 -8.162 15.082 23 2HD2 LEU 3 2HD2 LEU 3 -5.712 -6.483 15.554 24 3HD2 LEU 3 3HD2 LEU 3 -5.525 -7.788 16.742 25 1HG LEU 3 1HG LEU 3 -7.590 -6.827 17.317 26 H GLU 4 H GLU 4 -7.606 -2.455 16.015 27 HA GLU 4 HA GLU 4 -6.871 -0.719 14.783 28 1HB GLU 4 1HB GLU 4 -4.902 -2.534 14.834 29 2HB GLU 4 2HB GLU 4 -5.104 -2.456 13.098 30 1HG GLU 4 1HG GLU 4 -3.522 -0.790 13.494 31 2HG GLU 4 2HG GLU 4 -5.006 0.167 13.468 32 HA PRO 5 HA PRO 5 -9.726 -1.544 11.268 33 1HB PRO 5 1HB PRO 5 -11.362 0.666 11.572 34 2HB PRO 5 2HB PRO 5 -11.593 -0.889 12.420 35 1HG PRO 5 1HG PRO 5 -10.440 1.674 13.467 36 2HG PRO 5 2HG PRO 5 -11.398 0.433 14.324 37 1HD PRO 5 1HD PRO 5 -8.595 0.735 14.398 38 2HD PRO 5 2HD PRO 5 -9.480 -0.734 14.899 39 H GLU 6 H GLU 6 -10.074 -0.409 9.266 40 HA GLU 6 HA GLU 6 -7.903 1.486 8.610 41 1HB GLU 6 1HB GLU 6 -8.299 0.865 6.316 42 2HB GLU 6 2HB GLU 6 -8.119 -0.557 7.310 43 1HG GLU 6 1HG GLU 6 -9.833 -1.184 5.929 44 2HG GLU 6 2HG GLU 6 -10.722 -0.656 7.349 45 H TYR 7 H TYR 7 -8.480 3.283 7.024 46 HA TYR 7 HA TYR 7 -11.145 4.410 7.361 47 1HB TYR 7 1HB TYR 7 -9.074 5.169 9.179 48 2HB TYR 7 2HB TYR 7 -9.143 6.463 8.008 49 HD1 TYR 7 HD1 TYR 7 -11.722 4.302 9.750 50 HD2 TYR 7 HD2 TYR 7 -10.382 8.300 8.827 51 HE1 TYR 7 HE1 TYR 7 -13.669 5.222 10.956 52 HE2 TYR 7 HE2 TYR 7 -12.319 9.223 10.080 53 HH TYR 7 HH TYR 7 -13.946 8.543 11.813 54 HA PRO 8 HA PRO 8 -10.060 5.874 3.339 55 1HB PRO 8 1HB PRO 8 -11.628 8.136 3.036 56 2HB PRO 8 2HB PRO 8 -12.242 6.460 2.967 57 1HG PRO 8 1HG PRO 8 -12.448 8.448 5.204 58 2HG PRO 8 2HG PRO 8 -13.592 7.156 4.724 59 1HD PRO 8 1HD PRO 8 -11.717 7.058 6.813 60 2HD PRO 8 2HD PRO 8 -12.555 5.643 6.116 61 H GLY 9 H GLY 9 -8.872 7.424 2.190 62 1HA GLY 9 1HA GLY 9 -7.950 9.856 2.321 63 2HA GLY 9 2HA GLY 9 -7.222 9.289 3.829 64 H ASP 10 H ASP 10 -6.176 10.092 1.007 65 HA ASP 10 HA ASP 10 -4.095 7.997 0.876 66 1HB ASP 10 1HB ASP 10 -5.867 7.434 -0.822 67 2HB ASP 10 2HB ASP 10 -5.534 8.969 -1.619 68 H ASN 11 H ASN 11 -2.756 9.454 1.848 69 HA ASN 11 HA ASN 11 -1.189 11.132 0.248 70 1HB ASN 11 1HB ASN 11 -3.517 12.526 1.387 71 2HB ASN 11 2HB ASN 11 -2.034 13.197 2.037 72 1HD2 ASN 11 1HD2 ASN 11 -3.027 15.105 0.852 73 2HD2 ASN 11 2HD2 ASN 11 -2.453 15.251 -0.822 74 H ALA 12 H ALA 12 0.449 9.948 1.185 75 HA ALA 12 HA ALA 12 1.534 11.046 3.582 76 1HB ALA 12 1HB ALA 12 0.219 8.323 3.710 77 2HB ALA 12 2HB ALA 12 1.708 8.594 4.636 78 3HB ALA 12 3HB ALA 12 0.294 9.612 4.926 79 H THR 13 H THR 13 3.567 9.747 4.131 80 HA THR 13 HA THR 13 5.442 9.767 2.090 81 HB THR 13 HB THR 13 6.839 8.374 3.614 82 HG1 THR 13 HG1 THR 13 4.834 8.361 5.520 83 1HG2 THR 13 1HG2 THR 13 6.566 10.836 4.061 84 2HG2 THR 13 2HG2 THR 13 5.263 10.450 5.206 85 3HG2 THR 13 3HG2 THR 13 6.911 9.866 5.505 86 HA PRO 14 HA PRO 14 4.724 6.130 -0.269 87 1HB PRO 14 1HB PRO 14 7.222 5.547 -1.295 88 2HB PRO 14 2HB PRO 14 6.175 6.885 -1.843 89 1HG PRO 14 1HG PRO 14 8.583 7.001 -0.057 90 2HG PRO 14 2HG PRO 14 7.994 8.199 -1.249 91 1HD PRO 14 1HD PRO 14 7.614 8.313 1.527 92 2HD PRO 14 2HD PRO 14 6.660 9.222 0.320 93 H GLU 15 H GLU 15 6.658 5.980 2.556 94 HA GLU 15 HA GLU 15 6.925 3.063 2.598 95 1HB GLU 15 1HB GLU 15 7.834 3.336 4.791 96 2HB GLU 15 2HB GLU 15 8.606 4.489 3.711 97 1HG GLU 15 1HG GLU 15 7.660 6.338 4.745 98 2HG GLU 15 2HG GLU 15 6.254 5.460 5.325 99 H GLN 16 H GLN 16 4.443 5.398 3.463 100 HA GLN 16 HA GLN 16 3.139 3.574 5.364 101 1HB GLN 16 1HB GLN 16 3.196 6.137 5.530 102 2HB GLN 16 2HB GLN 16 2.048 6.164 4.198 103 1HG GLN 16 1HG GLN 16 0.389 5.946 5.713 104 2HG GLN 16 2HG GLN 16 0.938 4.305 6.037 105 1HE2 GLN 16 1HE2 GLN 16 0.399 7.370 7.499 106 2HE2 GLN 16 2HE2 GLN 16 1.431 7.063 8.908 107 H MET 17 H MET 17 2.361 5.014 2.154 108 HA MET 17 HA MET 17 -0.027 3.514 1.803 109 1HB MET 17 1HB MET 17 1.137 5.605 0.480 110 2HB MET 17 2HB MET 17 1.462 4.313 -0.671 111 1HG MET 17 1HG MET 17 -1.321 4.355 0.417 112 2HG MET 17 2HG MET 17 -0.873 5.796 -0.459 113 1HE MET 17 1HE MET 17 -1.756 5.506 -3.513 114 2HE MET 17 2HE MET 17 -0.437 6.163 -2.533 115 3HE MET 17 3HE MET 17 -0.074 5.005 -3.832 116 H ALA 18 H ALA 18 3.264 2.524 1.394 117 HA ALA 18 HA ALA 18 3.063 0.244 -0.243 118 1HB ALA 18 1HB ALA 18 4.720 0.784 2.259 119 2HB ALA 18 2HB ALA 18 5.012 -0.542 1.121 120 3HB ALA 18 3HB ALA 18 5.179 1.141 0.582 121 H GLN 19 H GLN 19 1.921 0.700 3.107 122 HA GLN 19 HA GLN 19 1.401 -2.101 3.636 123 1HB GLN 19 1HB GLN 19 1.335 0.403 5.041 124 2HB GLN 19 2HB GLN 19 -0.268 -0.261 5.183 125 1HG GLN 19 1HG GLN 19 2.178 -1.990 5.729 126 2HG GLN 19 2HG GLN 19 1.677 -0.782 6.905 127 1HE2 GLN 19 1HE2 GLN 19 1.708 -3.607 7.530 128 2HE2 GLN 19 2HE2 GLN 19 -0.011 -3.954 7.804 129 H TYR 20 H TYR 20 -0.778 0.643 2.864 130 HA TYR 20 HA TYR 20 -3.152 -0.840 2.430 131 1HB TYR 20 1HB TYR 20 -2.134 1.860 1.596 132 2HB TYR 20 2HB TYR 20 -3.468 1.206 0.670 133 HD1 TYR 20 HD1 TYR 20 -2.615 2.959 3.663 134 HD2 TYR 20 HD2 TYR 20 -5.548 0.317 1.914 135 HE1 TYR 20 HE1 TYR 20 -4.258 3.633 5.396 136 HE2 TYR 20 HE2 TYR 20 -7.198 0.994 3.675 137 HH TYR 20 HH TYR 20 -6.358 3.409 6.154 138 H ALA 21 H ALA 21 -0.667 0.140 0.014 139 HA ALA 21 HA ALA 21 -1.848 -0.994 -2.261 140 1HB ALA 21 1HB ALA 21 0.378 -0.867 -3.221 141 2HB ALA 21 2HB ALA 21 0.140 0.539 -2.164 142 3HB ALA 21 3HB ALA 21 1.125 -0.833 -1.608 143 H ALA 22 H ALA 22 0.232 -2.568 0.217 144 HA ALA 22 HA ALA 22 0.414 -5.106 -1.038 145 1HB ALA 22 1HB ALA 22 1.294 -5.886 0.964 146 2HB ALA 22 2HB ALA 22 1.674 -4.161 1.064 147 3HB ALA 22 3HB ALA 22 0.301 -4.820 1.973 148 H GLU 23 H GLU 23 -1.847 -4.108 1.629 149 HA GLU 23 HA GLU 23 -3.481 -6.414 1.547 150 1HB GLU 23 1HB GLU 23 -3.583 -4.698 3.339 151 2HB GLU 23 2HB GLU 23 -4.426 -3.630 2.222 152 1HG GLU 23 1HG GLU 23 -6.379 -4.567 2.844 153 2HG GLU 23 2HG GLU 23 -5.890 -6.047 2.052 154 H LEU 24 H LEU 24 -3.911 -3.342 -0.296 155 HA LEU 24 HA LEU 24 -6.201 -3.997 -1.774 156 1HB LEU 24 1HB LEU 24 -5.540 -1.813 -1.924 157 2HB LEU 24 2HB LEU 24 -3.853 -2.184 -2.198 158 1HD1 LEU 24 1HD1 LEU 24 -6.897 -1.184 -4.039 159 2HD1 LEU 24 2HD1 LEU 24 -5.476 -0.162 -3.720 160 3HD1 LEU 24 3HD1 LEU 24 -5.790 -0.773 -5.360 161 1HD2 LEU 24 1HD2 LEU 24 -3.802 -2.202 -5.766 162 2HD2 LEU 24 2HD2 LEU 24 -3.199 -1.202 -4.425 163 3HD2 LEU 24 3HD2 LEU 24 -3.017 -2.959 -4.377 164 1HG LEU 24 1HG LEU 24 -5.581 -3.089 -4.442 165 H ARG 25 H ARG 25 -2.783 -4.738 -2.746 166 HA ARG 25 HA ARG 25 -3.447 -6.043 -5.189 167 1HB ARG 25 1HB ARG 25 -1.169 -5.555 -4.810 168 2HB ARG 25 2HB ARG 25 -1.158 -6.314 -3.220 169 1HG ARG 25 1HG ARG 25 -1.332 -8.539 -4.184 170 2HG ARG 25 2HG ARG 25 -1.449 -7.867 -5.824 171 1HD ARG 25 1HD ARG 25 0.814 -7.140 -5.782 172 2HD ARG 25 2HD ARG 25 0.902 -7.258 -4.011 173 HE ARG 25 HNE ARG 25 0.361 -9.801 -5.338 174 1HH1 ARG 25 2HH2 ARG 25 2.955 -7.712 -4.324 175 2HH1 ARG 25 1HH2 ARG 25 4.138 -8.981 -4.225 176 1HH2 ARG 25 2HH1 ARG 25 1.865 -11.465 -5.178 177 2HH2 ARG 25 1HH1 ARG 25 3.505 -11.093 -4.776 178 H ARG 26 H ARG 26 -3.463 -7.313 -1.905 179 HA ARG 26 HA ARG 26 -4.128 -10.057 -2.692 180 1HB ARG 26 1HB ARG 26 -4.877 -9.162 0.060 181 2HB ARG 26 2HB ARG 26 -4.055 -10.624 -0.483 182 1HG ARG 26 1HG ARG 26 -2.031 -8.930 -0.939 183 2HG ARG 26 2HG ARG 26 -3.005 -7.900 0.113 184 1HD ARG 26 1HD ARG 26 -1.711 -8.742 1.710 185 2HD ARG 26 2HD ARG 26 -2.945 -10.015 1.710 186 HE ARG 26 HNE ARG 26 -0.740 -10.435 -0.174 187 1HH1 ARG 26 2HH2 ARG 26 -1.601 -10.910 3.158 188 2HH1 ARG 26 1HH2 ARG 26 -0.455 -12.212 3.407 189 1HH2 ARG 26 2HH1 ARG 26 0.774 -12.062 0.166 190 2HH2 ARG 26 1HH1 ARG 26 0.820 -12.872 1.704 191 H TYR 27 H TYR 27 -5.944 -7.296 -1.434 192 HA TYR 27 HA TYR 27 -8.533 -8.336 -1.348 193 1HB TYR 27 1HB TYR 27 -7.562 -6.003 -0.630 194 2HB TYR 27 2HB TYR 27 -8.009 -5.496 -2.248 195 HD1 TYR 27 HD1 TYR 27 -10.437 -5.449 -2.922 196 HD2 TYR 27 HD2 TYR 27 -9.183 -6.510 1.065 197 HE1 TYR 27 HE1 TYR 27 -12.742 -4.986 -2.061 198 HE2 TYR 27 HE2 TYR 27 -11.465 -6.051 1.916 199 HH TYR 27 HH TYR 27 -13.575 -5.271 1.386 200 H ILE 28 H ILE 28 -6.974 -6.627 -4.107 201 HA ILE 28 HA ILE 28 -8.962 -6.821 -6.055 202 HB ILE 28 HB ILE 28 -5.941 -6.836 -6.134 203 1HG1 ILE 28 1HG1 ILE 28 -8.120 -4.929 -7.111 204 2HG1 ILE 28 2HG1 ILE 28 -7.146 -4.759 -5.653 205 1HG2 ILE 28 1HG2 ILE 28 -6.102 -6.679 -8.675 206 2HG2 ILE 28 2HG2 ILE 28 -6.344 -8.266 -7.999 207 3HG2 ILE 28 3HG2 ILE 28 -7.762 -7.327 -8.492 208 1HD1 ILE 28 1HD1 ILE 28 -5.087 -4.733 -7.240 209 2HD1 ILE 28 2HD1 ILE 28 -6.278 -4.433 -8.527 210 3HD1 ILE 28 3HD1 ILE 28 -6.128 -3.294 -7.181 211 H ASN 29 H ASN 29 -6.459 -9.313 -5.423 212 HA ASN 29 HA ASN 29 -7.484 -11.197 -7.298 213 1HB ASN 29 1HB ASN 29 -5.189 -11.120 -6.167 214 2HB ASN 29 2HB ASN 29 -5.947 -11.829 -4.738 215 1HD2 ASN 29 1HD2 ASN 29 -6.052 -14.123 -4.712 216 2HD2 ASN 29 2HD2 ASN 29 -5.809 -15.047 -6.193 217 H MET 30 H MET 30 -8.095 -10.785 -3.815 218 HA MET 30 HA MET 30 -10.058 -12.884 -3.504 219 1HB MET 30 1HB MET 30 -8.957 -10.579 -1.928 220 2HB MET 30 2HB MET 30 -10.532 -11.162 -1.446 221 1HG MET 30 1HG MET 30 -8.387 -13.212 -1.955 222 2HG MET 30 2HG MET 30 -8.231 -12.211 -0.518 223 1HE MET 30 1HE MET 30 -9.745 -12.105 1.439 224 2HE MET 30 2HE MET 30 -11.248 -11.762 0.555 225 3HE MET 30 3HE MET 30 -11.195 -13.095 1.722 226 H LEU 31 H LEU 31 -10.331 -9.750 -4.868 227 HA LEU 31 HA LEU 31 -13.284 -9.653 -4.705 228 1HB LEU 31 1HB LEU 31 -12.375 -7.593 -4.148 229 2HB LEU 31 2HB LEU 31 -11.004 -7.785 -5.225 230 1HD1 LEU 31 1HD1 LEU 31 -14.530 -6.283 -6.994 231 2HD1 LEU 31 2HD1 LEU 31 -14.667 -7.717 -5.975 232 3HD1 LEU 31 3HD1 LEU 31 -14.412 -6.129 -5.223 233 1HD2 LEU 31 1HD2 LEU 31 -11.828 -5.296 -5.049 234 2HD2 LEU 31 2HD2 LEU 31 -10.990 -5.639 -6.581 235 3HD2 LEU 31 3HD2 LEU 31 -12.556 -4.823 -6.598 236 1HG LEU 31 1HG LEU 31 -12.416 -7.358 -7.155 237 H THR 32 H THR 32 -10.901 -10.942 -6.780 238 HA THR 32 HA THR 32 -10.875 -11.688 -8.926 239 HB THR 32 HB THR 32 -13.905 -11.719 -8.876 240 HG1 THR 32 HG1 THR 32 -12.965 -12.580 -6.952 241 1HG2 THR 32 1HG2 THR 32 -11.900 -13.726 -10.008 242 2HG2 THR 32 2HG2 THR 32 -13.670 -13.821 -10.094 243 3HG2 THR 32 3HG2 THR 32 -12.815 -12.564 -10.996 244 H ARG 33 H ARG 33 -11.047 -8.750 -8.393 245 HA ARG 33 HA ARG 33 -11.822 -7.859 -11.132 246 1HB ARG 33 1HB ARG 33 -13.480 -7.266 -9.129 247 2HB ARG 33 2HB ARG 33 -12.350 -5.943 -8.895 248 1HG ARG 33 1HG ARG 33 -13.495 -4.834 -10.473 249 2HG ARG 33 2HG ARG 33 -12.719 -5.884 -11.647 250 1HD ARG 33 1HD ARG 33 -14.852 -6.384 -12.243 251 2HD ARG 33 2HD ARG 33 -14.773 -7.525 -10.895 252 HE ARG 33 HNE ARG 33 -15.598 -5.122 -9.751 253 1HH1 ARG 33 2HH2 ARG 33 -16.933 -7.268 -12.181 254 2HH1 ARG 33 1HH2 ARG 33 -18.574 -6.779 -11.893 255 1HH2 ARG 33 2HH1 ARG 33 -17.717 -4.421 -9.474 256 2HH2 ARG 33 1HH1 ARG 33 -18.980 -5.155 -10.426 257 HA PRO 34 HA PRO 34 -7.537 -6.459 -10.337 258 1HB PRO 34 1HB PRO 34 -6.638 -6.675 -12.917 259 2HB PRO 34 2HB PRO 34 -6.643 -8.003 -11.724 260 1HG PRO 34 1HG PRO 34 -8.512 -7.540 -14.019 261 2HG PRO 34 2HG PRO 34 -7.972 -9.081 -13.285 262 1HD PRO 34 1HD PRO 34 -10.423 -7.765 -12.823 263 2HD PRO 34 2HD PRO 34 -9.740 -9.073 -11.813 264 H ARG 35 H ARG 35 -6.471 -4.578 -10.786 265 HA ARG 35 HA ARG 35 -8.157 -2.402 -11.914 266 1HB ARG 35 1HB ARG 35 -7.061 -2.414 -9.547 267 2HB ARG 35 2HB ARG 35 -5.558 -2.075 -10.389 268 1HG ARG 35 1HG ARG 35 -6.084 0.097 -10.278 269 2HG ARG 35 2HG ARG 35 -7.331 -0.170 -11.482 270 1HD ARG 35 1HD ARG 35 -8.031 -0.758 -8.604 271 2HD ARG 35 2HD ARG 35 -7.789 0.917 -9.044 272 HE ARG 35 HNE ARG 35 -9.972 -0.845 -9.905 273 1HH1 ARG 35 2HH2 ARG 35 -8.401 2.230 -10.478 274 2HH1 ARG 35 1HH2 ARG 35 -9.829 3.021 -11.068 275 1HH2 ARG 35 2HH1 ARG 35 -11.788 0.134 -10.806 276 2HH2 ARG 35 1HH1 ARG 35 -11.714 1.809 -11.264 277 H TYR 36 H TYR 36 -5.227 -4.105 -12.566 278 HA TYR 36 HA TYR 36 -3.585 -3.972 -14.119 279 1HB TYR 36 1HB TYR 36 -6.138 -4.229 -15.275 280 2HB TYR 36 2HB TYR 36 -5.287 -3.147 -16.339 281 HD1 TYR 36 HD1 TYR 36 -3.467 -3.951 -17.735 282 HD2 TYR 36 HD2 TYR 36 -5.241 -6.510 -14.755 283 HE1 TYR 36 HE1 TYR 36 -2.393 -5.925 -18.793 284 HE2 TYR 36 HE2 TYR 36 -4.142 -8.491 -15.805 285 HH TYR 36 HH TYR 36 -2.226 -8.230 -18.783 286 1HN NH2 37 1HN NH2 37 -2.371 -2.171 -13.126 287 2HN NH2 37 2HN NH2 37 -2.367 -0.663 -14.039 Start of MODEL 3 1 1H ALA 1 1H ALA 1 7.090 2.886 -17.214 2 2H ALA 1 2H ALA 1 7.274 3.310 -15.639 3 3H ALA 1 3H ALA 1 8.149 2.058 -16.238 4 HA ALA 1 HA ALA 1 6.462 0.592 -16.204 5 1HB ALA 1 1HB ALA 1 6.872 1.859 -13.876 6 2HB ALA 1 2HB ALA 1 5.195 2.381 -14.146 7 3HB ALA 1 3HB ALA 1 5.599 0.654 -14.050 8 HA PRO 2 HA PRO 2 2.840 1.665 -18.492 9 1HB PRO 2 1HB PRO 2 0.866 -0.028 -17.596 10 2HB PRO 2 2HB PRO 2 2.258 -0.547 -18.579 11 1HG PRO 2 1HG PRO 2 1.807 -0.880 -15.631 12 2HG PRO 2 2HG PRO 2 2.674 -1.948 -16.772 13 1HD PRO 2 1HD PRO 2 3.810 -0.088 -14.995 14 2HD PRO 2 2HD PRO 2 4.663 -0.857 -16.366 15 H LEU 3 H LEU 3 2.629 3.758 -17.777 16 HA LEU 3 HA LEU 3 1.801 5.609 -16.768 17 1HB LEU 3 1HB LEU 3 -0.188 4.354 -18.153 18 2HB LEU 3 2HB LEU 3 -0.953 4.449 -16.589 19 1HD1 LEU 3 1HD1 LEU 3 0.448 7.596 -16.074 20 2HD1 LEU 3 2HD1 LEU 3 -1.195 8.131 -16.473 21 3HD1 LEU 3 3HD1 LEU 3 -0.958 6.726 -15.420 22 1HD2 LEU 3 1HD2 LEU 3 0.411 8.020 -18.503 23 2HD2 LEU 3 2HD2 LEU 3 1.235 6.468 -18.717 24 3HD2 LEU 3 3HD2 LEU 3 -0.250 6.814 -19.609 25 1HG LEU 3 1HG LEU 3 -1.623 6.326 -17.875 26 H GLU 4 H GLU 4 3.024 5.445 -14.891 27 HA GLU 4 HA GLU 4 2.510 3.890 -12.651 28 1HB GLU 4 1HB GLU 4 4.060 6.386 -13.168 29 2HB GLU 4 2HB GLU 4 3.533 6.212 -11.510 30 1HG GLU 4 1HG GLU 4 4.626 3.674 -12.297 31 2HG GLU 4 2HG GLU 4 5.726 4.910 -12.866 32 HA PRO 5 HA PRO 5 -1.118 5.470 -10.813 33 1HB PRO 5 1HB PRO 5 -0.735 4.896 -8.121 34 2HB PRO 5 2HB PRO 5 -1.181 3.713 -9.380 35 1HG PRO 5 1HG PRO 5 1.478 4.169 -8.084 36 2HG PRO 5 2HG PRO 5 0.787 2.664 -8.763 37 1HD PRO 5 1HD PRO 5 2.673 4.363 -9.998 38 2HD PRO 5 2HD PRO 5 1.728 3.080 -10.806 39 H GLU 6 H GLU 6 1.728 7.023 -10.420 40 HA GLU 6 HA GLU 6 2.432 9.065 -9.943 41 1HB GLU 6 1HB GLU 6 -0.201 9.417 -10.824 42 2HB GLU 6 2HB GLU 6 -0.097 10.432 -9.383 43 1HG GLU 6 1HG GLU 6 1.697 11.716 -10.301 44 2HG GLU 6 2HG GLU 6 2.035 10.513 -11.547 45 H TYR 7 H TYR 7 3.600 9.426 -8.203 46 HA TYR 7 HA TYR 7 2.279 9.571 -5.558 47 1HB TYR 7 1HB TYR 7 2.994 7.172 -6.252 48 2HB TYR 7 2HB TYR 7 4.626 7.706 -5.918 49 HD1 TYR 7 HD1 TYR 7 1.503 6.522 -4.550 50 HD2 TYR 7 HD2 TYR 7 5.097 8.692 -3.552 51 HE1 TYR 7 HE1 TYR 7 1.053 6.141 -2.136 52 HE2 TYR 7 HE2 TYR 7 4.610 8.313 -1.117 53 HH TYR 7 HH TYR 7 1.623 7.218 0.038 54 HA PRO 8 HA PRO 8 5.608 12.722 -5.955 55 1HB PRO 8 1HB PRO 8 4.260 14.770 -4.662 56 2HB PRO 8 2HB PRO 8 4.214 14.441 -6.414 57 1HG PRO 8 1HG PRO 8 2.133 13.878 -4.352 58 2HG PRO 8 2HG PRO 8 1.948 14.187 -6.103 59 1HD PRO 8 1HD PRO 8 1.893 11.668 -4.796 60 2HD PRO 8 2HD PRO 8 1.995 11.940 -6.557 61 H GLY 9 H GLY 9 4.102 11.094 -3.385 62 1HA GLY 9 1HA GLY 9 5.044 10.350 -1.394 63 2HA GLY 9 2HA GLY 9 6.461 11.362 -1.679 64 H ASP 10 H ASP 10 2.989 11.512 -0.807 65 HA ASP 10 HA ASP 10 3.482 13.553 1.245 66 1HB ASP 10 1HB ASP 10 1.900 13.918 -1.301 67 2HB ASP 10 2HB ASP 10 1.173 14.520 0.178 68 H ASN 11 H ASN 11 1.535 13.835 2.544 69 HA ASN 11 HA ASN 11 -0.069 13.122 3.954 70 1HB ASN 11 1HB ASN 11 -1.151 13.030 1.536 71 2HB ASN 11 2HB ASN 11 -1.255 11.310 1.863 72 1HD2 ASN 11 1HD2 ASN 11 -2.899 10.602 3.338 73 2HD2 ASN 11 2HD2 ASN 11 -3.987 11.796 4.069 74 H ALA 12 H ALA 12 1.249 12.112 5.403 75 HA ALA 12 HA ALA 12 2.211 10.547 6.682 76 1HB ALA 12 1HB ALA 12 0.007 8.902 5.566 77 2HB ALA 12 2HB ALA 12 1.428 8.000 6.089 78 3HB ALA 12 3HB ALA 12 0.593 9.086 7.215 79 H THR 13 H THR 13 3.886 8.855 6.632 80 HA THR 13 HA THR 13 5.805 9.423 4.626 81 HB THR 13 HB THR 13 7.008 7.471 5.725 82 HG1 THR 13 HG1 THR 13 5.986 6.617 7.549 83 1HG2 THR 13 1HG2 THR 13 7.153 9.843 6.620 84 2HG2 THR 13 2HG2 THR 13 5.863 9.416 7.767 85 3HG2 THR 13 3HG2 THR 13 7.420 8.565 7.818 86 HA PRO 14 HA PRO 14 4.655 6.652 1.426 87 1HB PRO 14 1HB PRO 14 7.080 5.942 0.273 88 2HB PRO 14 2HB PRO 14 6.242 7.492 0.044 89 1HG PRO 14 1HG PRO 14 8.617 6.909 1.741 90 2HG PRO 14 2HG PRO 14 8.151 8.423 0.911 91 1HD PRO 14 1HD PRO 14 7.812 7.840 3.646 92 2HD PRO 14 2HD PRO 14 7.008 9.166 2.758 93 H GLU 15 H GLU 15 6.493 5.496 4.061 94 HA GLU 15 HA GLU 15 6.421 2.654 3.377 95 1HB GLU 15 1HB GLU 15 7.229 2.307 5.635 96 2HB GLU 15 2HB GLU 15 8.168 3.583 4.854 97 1HG GLU 15 1HG GLU 15 7.050 5.301 6.068 98 2HG GLU 15 2HG GLU 15 5.832 4.202 6.712 99 H GLN 16 H GLN 16 4.092 4.955 4.634 100 HA GLN 16 HA GLN 16 2.563 2.959 6.123 101 1HB GLN 16 1HB GLN 16 2.712 5.506 6.576 102 2HB GLN 16 2HB GLN 16 1.616 5.707 5.215 103 1HG GLN 16 1HG GLN 16 -0.099 5.378 6.647 104 2HG GLN 16 2HG GLN 16 0.379 3.689 6.772 105 1HE2 GLN 16 1HE2 GLN 16 1.099 2.953 8.839 106 2HE2 GLN 16 2HE2 GLN 16 1.470 4.129 10.113 107 H MET 17 H MET 17 2.064 4.834 3.114 108 HA MET 17 HA MET 17 -0.312 3.466 2.304 109 1HB MET 17 1HB MET 17 1.105 5.677 1.465 110 2HB MET 17 2HB MET 17 1.414 4.557 0.134 111 1HG MET 17 1HG MET 17 -1.390 4.997 1.207 112 2HG MET 17 2HG MET 17 -0.663 6.175 0.132 113 1HE MET 17 1HE MET 17 -3.078 3.985 0.397 114 2HE MET 17 2HE MET 17 -3.508 3.841 -1.322 115 3HE MET 17 3HE MET 17 -2.731 2.483 -0.494 116 H ALA 18 H ALA 18 3.085 2.614 1.953 117 HA ALA 18 HA ALA 18 2.983 0.614 0.008 118 1HB ALA 18 1HB ALA 18 5.005 1.535 1.261 119 2HB ALA 18 2HB ALA 18 4.569 0.459 2.606 120 3HB ALA 18 3HB ALA 18 4.991 -0.219 1.022 121 H GLN 19 H GLN 19 1.864 0.459 3.399 122 HA GLN 19 HA GLN 19 1.391 -2.384 3.472 123 1HB GLN 19 1HB GLN 19 1.113 -0.097 5.233 124 2HB GLN 19 2HB GLN 19 -0.405 -0.968 5.246 125 1HG GLN 19 1HG GLN 19 2.157 -2.554 5.545 126 2HG GLN 19 2HG GLN 19 1.643 -1.522 6.874 127 1HE2 GLN 19 1HE2 GLN 19 0.853 -4.575 5.150 128 2HE2 GLN 19 2HE2 GLN 19 -0.470 -4.869 6.292 129 H TYR 20 H TYR 20 -0.863 0.369 2.990 130 HA TYR 20 HA TYR 20 -3.176 -1.181 2.327 131 1HB TYR 20 1HB TYR 20 -2.294 1.668 2.019 132 2HB TYR 20 2HB TYR 20 -3.543 1.108 0.927 133 HD1 TYR 20 HD1 TYR 20 -5.765 1.073 1.496 134 HD2 TYR 20 HD2 TYR 20 -2.782 1.224 4.610 135 HE1 TYR 20 HE1 TYR 20 -7.543 1.514 3.159 136 HE2 TYR 20 HE2 TYR 20 -4.579 1.654 6.293 137 HH TYR 20 HH TYR 20 -7.995 2.025 5.330 138 H ALA 21 H ALA 21 -0.616 0.209 0.191 139 HA ALA 21 HA ALA 21 -1.777 -0.640 -2.257 140 1HB ALA 21 1HB ALA 21 1.220 -0.532 -1.823 141 2HB ALA 21 2HB ALA 21 0.257 -0.019 -3.226 142 3HB ALA 21 3HB ALA 21 0.251 0.953 -1.751 143 H ALA 22 H ALA 22 0.507 -2.359 -0.040 144 HA ALA 22 HA ALA 22 0.612 -4.763 -1.593 145 1HB ALA 22 1HB ALA 22 2.148 -3.967 0.356 146 2HB ALA 22 2HB ALA 22 0.915 -4.680 1.421 147 3HB ALA 22 3HB ALA 22 1.762 -5.685 0.223 148 H GLU 23 H GLU 23 -1.636 -3.656 0.976 149 HA GLU 23 HA GLU 23 -3.144 -6.060 1.209 150 1HB GLU 23 1HB GLU 23 -3.210 -4.162 2.805 151 2HB GLU 23 2HB GLU 23 -4.133 -3.222 1.636 152 1HG GLU 23 1HG GLU 23 -5.315 -5.896 2.089 153 2HG GLU 23 2HG GLU 23 -5.128 -5.002 3.584 154 H LEU 24 H LEU 24 -3.772 -3.166 -0.844 155 HA LEU 24 HA LEU 24 -6.053 -4.013 -2.184 156 1HB LEU 24 1HB LEU 24 -5.121 -1.790 -2.471 157 2HB LEU 24 2HB LEU 24 -3.676 -2.449 -3.217 158 1HD1 LEU 24 1HD1 LEU 24 -7.160 -1.640 -5.467 159 2HD1 LEU 24 2HD1 LEU 24 -7.362 -1.974 -3.740 160 3HD1 LEU 24 3HD1 LEU 24 -6.409 -0.560 -4.262 161 1HD2 LEU 24 1HD2 LEU 24 -3.796 -2.772 -5.895 162 2HD2 LEU 24 2HD2 LEU 24 -4.939 -1.522 -6.412 163 3HD2 LEU 24 3HD2 LEU 24 -3.775 -1.177 -5.116 164 1HG LEU 24 1HG LEU 24 -5.744 -3.437 -4.869 165 H ARG 25 H ARG 25 -2.663 -4.797 -3.162 166 HA ARG 25 HA ARG 25 -3.200 -6.430 -5.405 167 1HB ARG 25 1HB ARG 25 -0.941 -5.970 -4.905 168 2HB ARG 25 2HB ARG 25 -1.077 -6.575 -3.256 169 1HG ARG 25 1HG ARG 25 -1.276 -8.874 -4.018 170 2HG ARG 25 2HG ARG 25 -1.282 -8.358 -5.717 171 1HD ARG 25 1HD ARG 25 1.007 -7.662 -5.590 172 2HD ARG 25 2HD ARG 25 1.003 -7.736 -3.812 173 HE ARG 25 HNE ARG 25 0.410 -10.279 -5.095 174 1HH1 ARG 25 2HH2 ARG 25 3.124 -8.334 -3.976 175 2HH1 ARG 25 1HH2 ARG 25 4.176 -9.724 -3.750 176 1HH2 ARG 25 2HH1 ARG 25 1.834 -12.007 -4.869 177 2HH2 ARG 25 1HH1 ARG 25 3.431 -11.701 -4.229 178 H ARG 26 H ARG 26 -3.548 -7.308 -2.014 179 HA ARG 26 HA ARG 26 -4.222 -10.122 -2.562 180 1HB ARG 26 1HB ARG 26 -4.886 -8.840 0.082 181 2HB ARG 26 2HB ARG 26 -4.251 -10.439 -0.282 182 1HG ARG 26 1HG ARG 26 -2.062 -9.035 -0.990 183 2HG ARG 26 2HG ARG 26 -2.858 -7.798 -0.011 184 1HD ARG 26 1HD ARG 26 -1.295 -8.898 1.372 185 2HD ARG 26 2HD ARG 26 -2.921 -9.395 1.897 186 HE ARG 26 HNE ARG 26 -1.866 -11.178 -0.105 187 1HH1 ARG 26 2HH2 ARG 26 -1.516 -10.506 3.280 188 2HH1 ARG 26 1HH2 ARG 26 -0.998 -12.126 3.688 189 1HH2 ARG 26 2HH1 ARG 26 -1.300 -13.280 0.414 190 2HH2 ARG 26 1HH1 ARG 26 -0.931 -13.697 2.051 191 H TYR 27 H TYR 27 -5.898 -7.158 -1.589 192 HA TYR 27 HA TYR 27 -8.521 -8.083 -1.413 193 1HB TYR 27 1HB TYR 27 -7.408 -5.707 -1.007 194 2HB TYR 27 2HB TYR 27 -7.959 -5.383 -2.641 195 HD1 TYR 27 HD1 TYR 27 -10.117 -4.378 -2.808 196 HD2 TYR 27 HD2 TYR 27 -9.195 -6.905 0.559 197 HE1 TYR 27 HE1 TYR 27 -12.317 -3.811 -1.774 198 HE2 TYR 27 HE2 TYR 27 -11.414 -6.377 1.565 199 HH TYR 27 HH TYR 27 -13.364 -3.781 0.498 200 H ILE 28 H ILE 28 -6.869 -6.849 -4.342 201 HA ILE 28 HA ILE 28 -8.888 -7.109 -6.277 202 HB ILE 28 HB ILE 28 -5.896 -7.597 -6.437 203 1HG1 ILE 28 1HG1 ILE 28 -7.545 -5.187 -7.366 204 2HG1 ILE 28 2HG1 ILE 28 -6.775 -5.267 -5.810 205 1HG2 ILE 28 1HG2 ILE 28 -7.377 -6.831 -8.903 206 2HG2 ILE 28 2HG2 ILE 28 -5.890 -7.764 -8.729 207 3HG2 ILE 28 3HG2 ILE 28 -7.461 -8.530 -8.469 208 1HD1 ILE 28 1HD1 ILE 28 -4.545 -5.562 -6.912 209 2HD1 ILE 28 2HD1 ILE 28 -5.334 -5.373 -8.492 210 3HD1 ILE 28 3HD1 ILE 28 -5.344 -4.035 -7.336 211 H ASN 29 H ASN 29 -6.497 -9.655 -5.380 212 HA ASN 29 HA ASN 29 -7.685 -11.731 -6.913 213 1HB ASN 29 1HB ASN 29 -5.382 -11.645 -5.739 214 2HB ASN 29 2HB ASN 29 -6.225 -12.151 -4.272 215 1HD2 ASN 29 1HD2 ASN 29 -7.622 -14.269 -4.560 216 2HD2 ASN 29 2HD2 ASN 29 -6.861 -15.433 -5.645 217 H MET 30 H MET 30 -8.317 -10.684 -3.553 218 HA MET 30 HA MET 30 -10.355 -12.668 -3.022 219 1HB MET 30 1HB MET 30 -8.793 -11.187 -1.440 220 2HB MET 30 2HB MET 30 -10.145 -10.061 -1.520 221 1HG MET 30 1HG MET 30 -10.891 -11.288 0.252 222 2HG MET 30 2HG MET 30 -11.514 -12.352 -1.001 223 1HE MET 30 1HE MET 30 -7.896 -13.034 1.771 224 2HE MET 30 2HE MET 30 -7.734 -11.855 0.452 225 3HE MET 30 3HE MET 30 -8.975 -11.623 1.706 226 H LEU 31 H LEU 31 -10.457 -9.795 -4.809 227 HA LEU 31 HA LEU 31 -13.388 -9.382 -4.633 228 1HB LEU 31 1HB LEU 31 -12.312 -7.351 -4.352 229 2HB LEU 31 2HB LEU 31 -10.958 -7.801 -5.372 230 1HD1 LEU 31 1HD1 LEU 31 -14.237 -5.916 -5.639 231 2HD1 LEU 31 2HD1 LEU 31 -14.349 -6.286 -7.377 232 3HD1 LEU 31 3HD1 LEU 31 -14.591 -7.563 -6.180 233 1HD2 LEU 31 1HD2 LEU 31 -12.378 -4.827 -6.868 234 2HD2 LEU 31 2HD2 LEU 31 -11.326 -5.387 -5.554 235 3HD2 LEU 31 3HD2 LEU 31 -10.918 -5.752 -7.240 236 1HG LEU 31 1HG LEU 31 -12.308 -7.507 -7.366 237 H THR 32 H THR 32 -11.085 -11.057 -6.535 238 HA THR 32 HA THR 32 -11.167 -12.148 -8.528 239 HB THR 32 HB THR 32 -14.195 -11.975 -8.447 240 HG1 THR 32 HG1 THR 32 -13.143 -12.569 -6.445 241 1HG2 THR 32 1HG2 THR 32 -13.579 -13.181 -10.389 242 2HG2 THR 32 2HG2 THR 32 -12.184 -13.945 -9.592 243 3HG2 THR 32 3HG2 THR 32 -13.835 -14.448 -9.182 244 H ARG 33 H ARG 33 -11.071 -9.183 -8.451 245 HA ARG 33 HA ARG 33 -11.756 -8.636 -11.258 246 1HB ARG 33 1HB ARG 33 -13.535 -7.884 -9.281 247 2HB ARG 33 2HB ARG 33 -12.524 -6.450 -9.349 248 1HG ARG 33 1HG ARG 33 -13.345 -7.412 -12.025 249 2HG ARG 33 2HG ARG 33 -14.707 -7.107 -10.962 250 1HD ARG 33 1HD ARG 33 -14.006 -4.808 -10.567 251 2HD ARG 33 2HD ARG 33 -12.486 -5.069 -11.418 252 HE ARG 33 HNE ARG 33 -13.566 -4.907 -13.468 253 1HH1 ARG 33 2HH2 ARG 33 -16.030 -5.124 -11.011 254 2HH1 ARG 33 1HH2 ARG 33 -17.350 -4.935 -12.128 255 1HH2 ARG 33 2HH1 ARG 33 -15.249 -4.637 -14.909 256 2HH2 ARG 33 1HH1 ARG 33 -16.879 -4.725 -14.356 257 HA PRO 34 HA PRO 34 -7.828 -6.549 -10.897 258 1HB PRO 34 1HB PRO 34 -7.829 -5.027 -13.195 259 2HB PRO 34 2HB PRO 34 -7.535 -6.784 -13.120 260 1HG PRO 34 1HG PRO 34 -10.009 -5.322 -13.967 261 2HG PRO 34 2HG PRO 34 -9.358 -6.888 -14.544 262 1HD PRO 34 1HD PRO 34 -11.425 -6.508 -12.688 263 2HD PRO 34 2HD PRO 34 -10.549 -8.037 -12.961 264 H ARG 35 H ARG 35 -6.920 -4.176 -11.221 265 HA ARG 35 HA ARG 35 -8.261 -2.416 -9.367 266 1HB ARG 35 1HB ARG 35 -5.827 -2.418 -9.584 267 2HB ARG 35 2HB ARG 35 -5.935 -1.921 -11.274 268 1HG ARG 35 1HG ARG 35 -7.444 -0.089 -9.508 269 2HG ARG 35 2HG ARG 35 -5.784 -0.246 -8.972 270 1HD ARG 35 1HD ARG 35 -6.479 0.342 -11.880 271 2HD ARG 35 2HD ARG 35 -6.353 1.613 -10.653 272 HE ARG 35 HNE ARG 35 -4.046 -0.161 -10.704 273 1HH1 ARG 35 2HH2 ARG 35 -5.346 2.708 -12.213 274 2HH1 ARG 35 1HH2 ARG 35 -3.775 3.344 -12.645 275 1HH2 ARG 35 2HH1 ARG 35 -2.046 0.720 -11.186 276 2HH2 ARG 35 1HH1 ARG 35 -1.937 2.205 -12.093 277 H TYR 36 H TYR 36 -9.973 -1.289 -9.780 278 HA TYR 36 HA TYR 36 -11.348 -0.802 -12.100 279 1HB TYR 36 1HB TYR 36 -11.850 -0.342 -9.559 280 2HB TYR 36 2HB TYR 36 -11.231 1.264 -9.890 281 HD1 TYR 36 HD1 TYR 36 -13.712 -1.294 -11.052 282 HD2 TYR 36 HD2 TYR 36 -12.746 2.903 -10.777 283 HE1 TYR 36 HE1 TYR 36 -15.997 -0.712 -11.872 284 HE2 TYR 36 HE2 TYR 36 -15.041 3.475 -11.584 285 HH TYR 36 HH TYR 36 -17.488 1.904 -11.446 286 1HN NH2 37 1HN NH2 37 -10.836 0.305 -14.003 287 2HN NH2 37 2HN NH2 37 -9.652 1.612 -14.018 Start of MODEL 4 1 1H ALA 1 1H ALA 1 -24.092 -1.603 7.590 2 2H ALA 1 2H ALA 1 -22.545 -1.785 7.101 3 3H ALA 1 3H ALA 1 -23.163 -2.800 8.253 4 HA ALA 1 HA ALA 1 -23.163 -1.228 9.898 5 1HB ALA 1 1HB ALA 1 -20.708 -1.389 8.239 6 2HB ALA 1 2HB ALA 1 -20.800 0.077 9.226 7 3HB ALA 1 3HB ALA 1 -20.920 -1.511 10.000 8 HA PRO 2 HA PRO 2 -24.833 2.672 8.802 9 1HB PRO 2 1HB PRO 2 -24.225 4.208 11.034 10 2HB PRO 2 2HB PRO 2 -25.523 2.987 10.952 11 1HG PRO 2 1HG PRO 2 -22.859 2.800 12.288 12 2HG PRO 2 2HG PRO 2 -24.382 1.953 12.672 13 1HD PRO 2 1HD PRO 2 -22.155 0.906 11.255 14 2HD PRO 2 2HD PRO 2 -23.772 0.162 11.386 15 H LEU 3 H LEU 3 -21.591 3.083 10.319 16 HA LEU 3 HA LEU 3 -20.956 5.323 8.541 17 1HB LEU 3 1HB LEU 3 -18.896 5.495 9.683 18 2HB LEU 3 2HB LEU 3 -20.190 5.428 10.853 19 1HD1 LEU 3 1HD1 LEU 3 -17.107 3.564 12.151 20 2HD1 LEU 3 2HD1 LEU 3 -16.955 4.706 10.813 21 3HD1 LEU 3 3HD1 LEU 3 -17.931 5.144 12.237 22 1HD2 LEU 3 1HD2 LEU 3 -20.596 3.611 12.210 23 2HD2 LEU 3 2HD2 LEU 3 -20.076 2.046 11.524 24 3HD2 LEU 3 3HD2 LEU 3 -19.171 2.793 12.842 25 1HG LEU 3 1HG LEU 3 -18.480 2.977 10.203 26 H GLU 4 H GLU 4 -19.948 5.155 6.627 27 HA GLU 4 HA GLU 4 -18.883 2.523 5.800 28 1HB GLU 4 1HB GLU 4 -20.056 4.876 4.309 29 2HB GLU 4 2HB GLU 4 -19.075 3.651 3.485 30 1HG GLU 4 1HG GLU 4 -20.571 1.879 4.361 31 2HG GLU 4 2HG GLU 4 -21.624 3.121 5.049 32 HA PRO 5 HA PRO 5 -14.773 4.064 5.725 33 1HB PRO 5 1HB PRO 5 -13.584 2.568 3.725 34 2HB PRO 5 2HB PRO 5 -14.058 1.954 5.325 35 1HG PRO 5 1HG PRO 5 -15.441 1.572 2.697 36 2HG PRO 5 2HG PRO 5 -15.361 0.483 4.113 37 1HD PRO 5 1HD PRO 5 -17.490 2.191 3.415 38 2HD PRO 5 2HD PRO 5 -17.265 1.381 4.990 39 H GLU 6 H GLU 6 -15.797 6.134 5.050 40 HA GLU 6 HA GLU 6 -15.086 7.024 2.315 41 1HB GLU 6 1HB GLU 6 -16.793 8.168 4.517 42 2HB GLU 6 2HB GLU 6 -16.016 9.283 3.394 43 1HG GLU 6 1HG GLU 6 -18.004 8.925 2.311 44 2HG GLU 6 2HG GLU 6 -16.945 7.789 1.485 45 H TYR 7 H TYR 7 -13.137 7.605 1.910 46 HA TYR 7 HA TYR 7 -11.755 9.643 3.542 47 1HB TYR 7 1HB TYR 7 -10.757 6.830 3.024 48 2HB TYR 7 2HB TYR 7 -9.613 8.150 3.194 49 HD1 TYR 7 HD1 TYR 7 -9.336 9.392 5.251 50 HD2 TYR 7 HD2 TYR 7 -12.018 6.034 5.019 51 HE1 TYR 7 HE1 TYR 7 -9.413 9.282 7.750 52 HE2 TYR 7 HE2 TYR 7 -12.090 5.908 7.502 53 HH TYR 7 HH TYR 7 -11.297 6.750 9.424 54 HA PRO 8 HA PRO 8 -11.361 10.100 -1.111 55 1HB PRO 8 1HB PRO 8 -12.751 12.454 -1.477 56 2HB PRO 8 2HB PRO 8 -13.458 10.822 -1.617 57 1HG PRO 8 1HG PRO 8 -13.759 12.809 0.593 58 2HG PRO 8 2HG PRO 8 -14.867 11.507 0.069 59 1HD PRO 8 1HD PRO 8 -13.057 11.450 2.277 60 2HD PRO 8 2HD PRO 8 -13.997 10.085 1.611 61 H GLY 9 H GLY 9 -9.278 10.636 -1.176 62 1HA GLY 9 1HA GLY 9 -7.751 12.487 -1.742 63 2HA GLY 9 2HA GLY 9 -8.452 13.427 -0.424 64 H ASP 10 H ASP 10 -6.393 10.664 -1.224 65 HA ASP 10 HA ASP 10 -4.922 10.949 1.325 66 1HB ASP 10 1HB ASP 10 -6.405 8.546 0.310 67 2HB ASP 10 2HB ASP 10 -4.744 8.255 0.781 68 H ASN 11 H ASN 11 -2.795 10.733 1.097 69 HA ASN 11 HA ASN 11 -1.391 9.434 -1.019 70 1HB ASN 11 1HB ASN 11 -2.151 11.520 -2.251 71 2HB ASN 11 2HB ASN 11 -1.250 12.487 -1.090 72 1HD2 ASN 11 1HD2 ASN 11 -1.080 10.690 -4.050 73 2HD2 ASN 11 2HD2 ASN 11 0.674 10.811 -4.182 74 H ALA 12 H ALA 12 -0.612 8.498 0.971 75 HA ALA 12 HA ALA 12 1.135 10.254 2.609 76 1HB ALA 12 1HB ALA 12 0.754 8.857 4.295 77 2HB ALA 12 2HB ALA 12 -0.484 8.060 3.319 78 3HB ALA 12 3HB ALA 12 1.174 7.427 3.332 79 H THR 13 H THR 13 3.283 9.620 2.938 80 HA THR 13 HA THR 13 4.982 9.303 0.860 81 HB THR 13 HB THR 13 6.659 8.444 2.525 82 HG1 THR 13 HG1 THR 13 4.247 8.089 3.922 83 1HG2 THR 13 1HG2 THR 13 5.912 10.915 2.442 84 2HG2 THR 13 2HG2 THR 13 4.916 10.544 3.872 85 3HG2 THR 13 3HG2 THR 13 6.675 10.339 3.937 86 HA PRO 14 HA PRO 14 4.688 5.179 -0.702 87 1HB PRO 14 1HB PRO 14 7.133 4.834 -1.930 88 2HB PRO 14 2HB PRO 14 5.817 5.856 -2.566 89 1HG PRO 14 1HG PRO 14 8.333 6.684 -1.168 90 2HG PRO 14 2HG PRO 14 7.398 7.539 -2.431 91 1HD PRO 14 1HD PRO 14 7.327 8.029 0.354 92 2HD PRO 14 2HD PRO 14 6.152 8.637 -0.849 93 H GLU 15 H GLU 15 6.661 5.904 1.917 94 HA GLU 15 HA GLU 15 7.568 3.135 2.389 95 1HB GLU 15 1HB GLU 15 8.793 4.027 4.227 96 2HB GLU 15 2HB GLU 15 9.003 5.151 2.881 97 1HG GLU 15 1HG GLU 15 7.054 6.467 3.891 98 2HG GLU 15 2HG GLU 15 7.242 5.494 5.343 99 H GLN 16 H GLN 16 4.796 5.119 3.029 100 HA GLN 16 HA GLN 16 3.924 3.315 5.247 101 1HB GLN 16 1HB GLN 16 4.104 5.870 5.589 102 2HB GLN 16 2HB GLN 16 2.692 6.002 4.550 103 1HG GLN 16 1HG GLN 16 2.262 3.943 6.609 104 2HG GLN 16 2HG GLN 16 2.824 5.430 7.353 105 1HE2 GLN 16 1HE2 GLN 16 0.025 3.880 6.993 106 2HE2 GLN 16 2HE2 GLN 16 -0.991 5.290 6.699 107 H MET 17 H MET 17 2.711 4.980 2.276 108 HA MET 17 HA MET 17 0.236 3.528 2.165 109 1HB MET 17 1HB MET 17 0.839 5.677 0.933 110 2HB MET 17 2HB MET 17 1.787 4.682 -0.180 111 1HG MET 17 1HG MET 17 -0.773 3.424 0.006 112 2HG MET 17 2HG MET 17 -1.101 5.137 -0.041 113 1HE MET 17 1HE MET 17 -2.227 5.498 -2.251 114 2HE MET 17 2HE MET 17 -0.867 6.627 -2.038 115 3HE MET 17 3HE MET 17 -1.160 5.877 -3.625 116 H ALA 18 H ALA 18 3.487 2.581 1.347 117 HA ALA 18 HA ALA 18 3.104 0.464 -0.459 118 1HB ALA 18 1HB ALA 18 5.326 0.391 -0.139 119 2HB ALA 18 2HB ALA 18 5.199 1.444 1.281 120 3HB ALA 18 3HB ALA 18 5.090 -0.303 1.472 121 H GLN 19 H GLN 19 2.310 0.612 2.991 122 HA GLN 19 HA GLN 19 1.899 -2.252 3.283 123 1HB GLN 19 1HB GLN 19 2.127 0.038 4.981 124 2HB GLN 19 2HB GLN 19 0.519 -0.588 5.273 125 1HG GLN 19 1HG GLN 19 2.793 -2.582 5.209 126 2HG GLN 19 2HG GLN 19 2.744 -1.444 6.545 127 1HE2 GLN 19 1HE2 GLN 19 0.753 -1.340 7.903 128 2HE2 GLN 19 2HE2 GLN 19 -0.178 -2.833 8.021 129 H TYR 20 H TYR 20 -0.405 0.514 3.259 130 HA TYR 20 HA TYR 20 -2.801 -0.992 3.025 131 1HB TYR 20 1HB TYR 20 -1.921 1.818 2.600 132 2HB TYR 20 2HB TYR 20 -3.268 1.340 1.595 133 HD1 TYR 20 HD1 TYR 20 -5.344 1.921 2.403 134 HD2 TYR 20 HD2 TYR 20 -2.266 0.795 5.214 135 HE1 TYR 20 HE1 TYR 20 -6.920 2.313 4.282 136 HE2 TYR 20 HE2 TYR 20 -3.864 1.202 7.098 137 HH TYR 20 HH TYR 20 -7.145 1.420 6.733 138 H ALA 21 H ALA 21 -0.652 0.263 0.399 139 HA ALA 21 HA ALA 21 -2.213 -0.709 -1.767 140 1HB ALA 21 1HB ALA 21 0.801 -0.326 -1.513 141 2HB ALA 21 2HB ALA 21 -0.117 -0.444 -3.036 142 3HB ALA 21 3HB ALA 21 -0.380 0.931 -1.945 143 H ALA 22 H ALA 22 0.202 -2.381 0.301 144 HA ALA 22 HA ALA 22 0.224 -4.836 -1.198 145 1HB ALA 22 1HB ALA 22 0.808 -4.553 1.769 146 2HB ALA 22 2HB ALA 22 1.462 -5.727 0.616 147 3HB ALA 22 3HB ALA 22 1.963 -4.035 0.521 148 H GLU 23 H GLU 23 -2.193 -3.455 0.879 149 HA GLU 23 HA GLU 23 -3.537 -6.010 1.473 150 1HB GLU 23 1HB GLU 23 -3.613 -3.906 2.960 151 2HB GLU 23 2HB GLU 23 -4.687 -3.222 1.735 152 1HG GLU 23 1HG GLU 23 -5.939 -5.600 2.099 153 2HG GLU 23 2HG GLU 23 -5.168 -5.451 3.673 154 H LEU 24 H LEU 24 -4.024 -3.127 -0.639 155 HA LEU 24 HA LEU 24 -6.357 -4.033 -1.949 156 1HB LEU 24 1HB LEU 24 -4.220 -2.027 -2.592 157 2HB LEU 24 2HB LEU 24 -5.182 -2.589 -3.944 158 1HD1 LEU 24 1HD1 LEU 24 -8.372 -2.164 -2.210 159 2HD1 LEU 24 2HD1 LEU 24 -8.107 -1.224 -3.689 160 3HD1 LEU 24 3HD1 LEU 24 -7.578 -2.906 -3.608 161 1HD2 LEU 24 1HD2 LEU 24 -5.400 -0.891 -0.654 162 2HD2 LEU 24 2HD2 LEU 24 -7.096 -0.402 -0.825 163 3HD2 LEU 24 3HD2 LEU 24 -6.693 -2.091 -0.458 164 1HG LEU 24 1HG LEU 24 -6.090 -0.557 -3.018 165 H ARG 25 H ARG 25 -2.973 -4.680 -2.853 166 HA ARG 25 HA ARG 25 -3.384 -6.234 -5.191 167 1HB ARG 25 1HB ARG 25 -1.178 -5.740 -4.538 168 2HB ARG 25 2HB ARG 25 -1.378 -6.390 -2.921 169 1HG ARG 25 1HG ARG 25 -1.659 -8.325 -5.235 170 2HG ARG 25 2HG ARG 25 -0.056 -7.685 -4.873 171 1HD ARG 25 1HD ARG 25 -0.398 -8.355 -2.459 172 2HD ARG 25 2HD ARG 25 -1.851 -9.235 -2.964 173 HE ARG 25 HNE ARG 25 -0.045 -10.284 -4.646 174 1HH1 ARG 25 2HH2 ARG 25 0.186 -9.805 -1.199 175 2HH1 ARG 25 1HH2 ARG 25 1.431 -10.997 -0.972 176 1HH2 ARG 25 2HH1 ARG 25 1.481 -11.916 -4.333 177 2HH2 ARG 25 1HH1 ARG 25 2.008 -12.335 -2.742 178 H ARG 26 H ARG 26 -3.889 -7.193 -1.825 179 HA ARG 26 HA ARG 26 -4.435 -10.009 -2.498 180 1HB ARG 26 1HB ARG 26 -5.297 -8.880 0.148 181 2HB ARG 26 2HB ARG 26 -4.574 -10.438 -0.253 182 1HG ARG 26 1HG ARG 26 -2.403 -8.983 -0.741 183 2HG ARG 26 2HG ARG 26 -3.305 -7.755 0.160 184 1HD ARG 26 1HD ARG 26 -3.559 -9.529 1.994 185 2HD ARG 26 2HD ARG 26 -2.301 -10.432 1.112 186 HE ARG 26 HNE ARG 26 -1.352 -7.801 1.400 187 1HH1 ARG 26 2HH2 ARG 26 -2.388 -10.284 3.650 188 2HH1 ARG 26 1HH2 ARG 26 -1.403 -9.710 4.962 189 1HH2 ARG 26 2HH1 ARG 26 0.002 -7.131 3.091 190 2HH2 ARG 26 1HH1 ARG 26 -0.043 -7.963 4.621 191 H TYR 27 H TYR 27 -6.263 -7.151 -1.451 192 HA TYR 27 HA TYR 27 -8.869 -8.114 -1.513 193 1HB TYR 27 1HB TYR 27 -7.788 -5.716 -1.051 194 2HB TYR 27 2HB TYR 27 -8.343 -5.399 -2.686 195 HD1 TYR 27 HD1 TYR 27 -10.978 -6.593 -2.956 196 HD2 TYR 27 HD2 TYR 27 -9.166 -4.814 0.552 197 HE1 TYR 27 HE1 TYR 27 -13.221 -6.200 -1.990 198 HE2 TYR 27 HE2 TYR 27 -11.407 -4.404 1.490 199 HH TYR 27 HH TYR 27 -13.665 -4.715 1.218 200 H ILE 28 H ILE 28 -7.000 -6.825 -4.300 201 HA ILE 28 HA ILE 28 -8.912 -7.184 -6.329 202 HB ILE 28 HB ILE 28 -5.898 -7.219 -6.269 203 1HG1 ILE 28 1HG1 ILE 28 -7.852 -5.322 -7.628 204 2HG1 ILE 28 2HG1 ILE 28 -7.299 -5.119 -5.970 205 1HG2 ILE 28 1HG2 ILE 28 -6.489 -6.972 -9.001 206 2HG2 ILE 28 2HG2 ILE 28 -5.744 -8.359 -8.187 207 3HG2 ILE 28 3HG2 ILE 28 -7.466 -8.336 -8.498 208 1HD1 ILE 28 1HD1 ILE 28 -4.986 -4.876 -6.664 209 2HD1 ILE 28 2HD1 ILE 28 -5.405 -5.191 -8.359 210 3HD1 ILE 28 3HD1 ILE 28 -6.007 -3.731 -7.562 211 H ASN 29 H ASN 29 -6.359 -9.582 -5.460 212 HA ASN 29 HA ASN 29 -7.423 -11.646 -7.129 213 1HB ASN 29 1HB ASN 29 -5.086 -11.438 -6.095 214 2HB ASN 29 2HB ASN 29 -5.794 -12.035 -4.589 215 1HD2 ASN 29 1HD2 ASN 29 -5.242 -14.231 -4.376 216 2HD2 ASN 29 2HD2 ASN 29 -5.312 -15.334 -5.747 217 H MET 30 H MET 30 -8.306 -10.590 -3.905 218 HA MET 30 HA MET 30 -10.111 -12.820 -3.328 219 1HB MET 30 1HB MET 30 -9.320 -10.224 -1.978 220 2HB MET 30 2HB MET 30 -10.772 -11.053 -1.470 221 1HG MET 30 1HG MET 30 -9.200 -13.181 -1.386 222 2HG MET 30 2HG MET 30 -7.910 -11.979 -1.314 223 1HE MET 30 1HE MET 30 -11.213 -12.836 1.806 224 2HE MET 30 2HE MET 30 -11.599 -12.325 0.148 225 3HE MET 30 3HE MET 30 -10.756 -13.862 0.427 226 H LEU 31 H LEU 31 -10.457 -10.018 -5.243 227 HA LEU 31 HA LEU 31 -13.432 -10.282 -5.166 228 1HB LEU 31 1HB LEU 31 -13.555 -8.080 -4.943 229 2HB LEU 31 2HB LEU 31 -11.841 -8.029 -4.764 230 1HD1 LEU 31 1HD1 LEU 31 -14.606 -7.883 -6.992 231 2HD1 LEU 31 2HD1 LEU 31 -14.212 -6.191 -7.313 232 3HD1 LEU 31 3HD1 LEU 31 -13.751 -7.454 -8.471 233 1HD2 LEU 31 1HD2 LEU 31 -12.636 -5.400 -5.930 234 2HD2 LEU 31 2HD2 LEU 31 -11.052 -6.164 -5.693 235 3HD2 LEU 31 3HD2 LEU 31 -11.530 -5.601 -7.297 236 1HG LEU 31 1HG LEU 31 -11.812 -7.910 -7.399 237 H THR 32 H THR 32 -10.878 -11.417 -6.817 238 HA THR 32 HA THR 32 -10.525 -12.319 -8.894 239 HB THR 32 HB THR 32 -13.535 -12.062 -9.302 240 HG1 THR 32 HG1 THR 32 -11.987 -14.118 -8.120 241 1HG2 THR 32 1HG2 THR 32 -11.618 -14.148 -10.428 242 2HG2 THR 32 2HG2 THR 32 -13.390 -14.125 -10.583 243 3HG2 THR 32 3HG2 THR 32 -12.439 -12.892 -11.379 244 H ARG 33 H ARG 33 -10.429 -9.380 -8.438 245 HA ARG 33 HA ARG 33 -11.691 -7.734 -10.172 246 1HB ARG 33 1HB ARG 33 -9.879 -7.185 -8.396 247 2HB ARG 33 2HB ARG 33 -8.753 -7.256 -9.741 248 1HG ARG 33 1HG ARG 33 -11.127 -5.569 -10.280 249 2HG ARG 33 2HG ARG 33 -10.118 -5.015 -8.939 250 1HD ARG 33 1HD ARG 33 -8.170 -4.872 -10.269 251 2HD ARG 33 2HD ARG 33 -8.939 -5.696 -11.641 252 HE ARG 33 HNE ARG 33 -10.582 -3.578 -11.357 253 1HH1 ARG 33 2HH2 ARG 33 -7.084 -3.570 -11.435 254 2HH1 ARG 33 1HH2 ARG 33 -6.988 -1.959 -12.089 255 1HH2 ARG 33 2HH1 ARG 33 -10.437 -1.567 -12.295 256 2HH2 ARG 33 1HH1 ARG 33 -8.873 -0.852 -12.556 257 HA PRO 34 HA PRO 34 -10.113 -9.600 -13.984 258 1HB PRO 34 1HB PRO 34 -12.204 -8.975 -15.662 259 2HB PRO 34 2HB PRO 34 -12.199 -10.326 -14.501 260 1HG PRO 34 1HG PRO 34 -13.601 -7.694 -14.284 261 2HG PRO 34 2HG PRO 34 -14.048 -9.289 -13.606 262 1HD PRO 34 1HD PRO 34 -12.774 -7.142 -12.239 263 2HD PRO 34 2HD PRO 34 -12.978 -8.812 -11.651 264 H ARG 35 H ARG 35 -8.575 -7.892 -13.472 265 HA ARG 35 HA ARG 35 -8.586 -5.297 -14.623 266 1HB ARG 35 1HB ARG 35 -6.236 -5.236 -14.169 267 2HB ARG 35 2HB ARG 35 -7.019 -6.091 -12.861 268 1HG ARG 35 1HG ARG 35 -5.294 -7.527 -13.105 269 2HG ARG 35 2HG ARG 35 -6.328 -8.263 -14.305 270 1HD ARG 35 1HD ARG 35 -4.826 -7.842 -15.944 271 2HD ARG 35 2HD ARG 35 -4.818 -6.126 -15.600 272 HE ARG 35 HNE ARG 35 -2.829 -8.065 -14.878 273 1HH1 ARG 35 2HH2 ARG 35 -4.154 -5.034 -13.773 274 2HH1 ARG 35 1HH2 ARG 35 -2.781 -4.653 -12.759 275 1HH2 ARG 35 2HH1 ARG 35 -1.141 -7.620 -13.480 276 2HH2 ARG 35 1HH1 ARG 35 -1.130 -6.150 -12.566 277 H TYR 36 H TYR 36 -8.885 -4.850 -16.691 278 HA TYR 36 HA TYR 36 -8.748 -4.871 -18.965 279 1HB TYR 36 1HB TYR 36 -6.043 -5.874 -18.108 280 2HB TYR 36 2HB TYR 36 -6.449 -6.063 -19.782 281 HD1 TYR 36 HD1 TYR 36 -6.645 -4.183 -21.271 282 HD2 TYR 36 HD2 TYR 36 -5.880 -3.590 -17.069 283 HE1 TYR 36 HE1 TYR 36 -5.909 -1.865 -21.746 284 HE2 TYR 36 HE2 TYR 36 -5.147 -1.242 -17.548 285 HH TYR 36 HH TYR 36 -4.746 -0.039 -20.841 286 1HN NH2 37 1HN NH2 37 -8.380 -6.455 -21.047 287 2HN NH2 37 2HN NH2 37 -9.192 -7.998 -20.735 Start of MODEL 5 1 1H ALA 1 1H ALA 1 0.072 13.974 17.087 2 2H ALA 1 2H ALA 1 -0.909 14.206 15.787 3 3H ALA 1 3H ALA 1 -1.064 12.841 16.694 4 HA ALA 1 HA ALA 1 0.228 12.931 14.434 5 1HB ALA 1 1HB ALA 1 2.024 14.256 16.286 6 2HB ALA 1 2HB ALA 1 2.749 12.745 15.701 7 3HB ALA 1 3HB ALA 1 2.190 13.954 14.545 8 HA PRO 2 HA PRO 2 1.557 8.880 16.371 9 1HB PRO 2 1HB PRO 2 1.523 8.434 19.100 10 2HB PRO 2 2HB PRO 2 2.926 9.047 18.190 11 1HG PRO 2 1HG PRO 2 1.049 10.553 19.967 12 2HG PRO 2 2HG PRO 2 2.767 10.870 19.597 13 1HD PRO 2 1HD PRO 2 0.516 12.164 18.478 14 2HD PRO 2 2HD PRO 2 2.199 12.268 17.891 15 H LEU 3 H LEU 3 -0.908 10.245 18.602 16 HA LEU 3 HA LEU 3 -2.694 7.923 18.199 17 1HB LEU 3 1HB LEU 3 -2.801 10.392 19.994 18 2HB LEU 3 2HB LEU 3 -4.168 9.314 19.748 19 1HD1 LEU 3 1HD1 LEU 3 -0.469 8.203 20.396 20 2HD1 LEU 3 2HD1 LEU 3 -0.881 9.691 21.288 21 3HD1 LEU 3 3HD1 LEU 3 -0.837 8.124 22.118 22 1HD2 LEU 3 1HD2 LEU 3 -3.180 7.765 22.813 23 2HD2 LEU 3 2HD2 LEU 3 -3.134 9.531 22.614 24 3HD2 LEU 3 3HD2 LEU 3 -4.454 8.576 21.901 25 1HG LEU 3 1HG LEU 3 -2.705 7.378 20.510 26 H GLU 4 H GLU 4 -4.028 7.918 16.569 27 HA GLU 4 HA GLU 4 -5.303 8.475 14.790 28 1HB GLU 4 1HB GLU 4 -6.224 10.264 16.928 29 2HB GLU 4 2HB GLU 4 -6.605 10.841 15.305 30 1HG GLU 4 1HG GLU 4 -7.713 8.733 14.751 31 2HG GLU 4 2HG GLU 4 -7.259 8.053 16.313 32 HA PRO 5 HA PRO 5 -2.238 11.271 12.897 33 1HB PRO 5 1HB PRO 5 -1.791 9.809 10.600 34 2HB PRO 5 2HB PRO 5 -0.949 9.567 12.152 35 1HG PRO 5 1HG PRO 5 -3.144 7.929 10.943 36 2HG PRO 5 2HG PRO 5 -1.804 7.424 12.013 37 1HD PRO 5 1HD PRO 5 -4.479 7.929 12.773 38 2HD PRO 5 2HD PRO 5 -3.089 7.767 13.884 39 H GLU 6 H GLU 6 -4.144 12.628 12.916 40 HA GLU 6 HA GLU 6 -6.026 12.681 10.786 41 1HB GLU 6 1HB GLU 6 -6.222 13.820 13.059 42 2HB GLU 6 2HB GLU 6 -5.195 15.110 12.411 43 1HG GLU 6 1HG GLU 6 -6.840 15.376 10.502 44 2HG GLU 6 2HG GLU 6 -7.846 14.131 11.242 45 H TYR 7 H TYR 7 -5.385 12.759 8.742 46 HA TYR 7 HA TYR 7 -4.012 15.145 7.715 47 1HB TYR 7 1HB TYR 7 -2.602 12.653 8.192 48 2HB TYR 7 2HB TYR 7 -2.638 12.967 6.475 49 HD1 TYR 7 HD1 TYR 7 -0.997 13.760 9.544 50 HD2 TYR 7 HD2 TYR 7 -1.988 15.353 5.666 51 HE1 TYR 7 HE1 TYR 7 0.887 15.396 9.730 52 HE2 TYR 7 HE2 TYR 7 -0.134 17.012 5.872 53 HH TYR 7 HH TYR 7 1.262 18.063 7.565 54 HA PRO 8 HA PRO 8 -7.211 13.629 4.769 55 1HB PRO 8 1HB PRO 8 -8.353 16.037 4.157 56 2HB PRO 8 2HB PRO 8 -8.801 15.052 5.575 57 1HG PRO 8 1HG PRO 8 -7.101 17.523 5.475 58 2HG PRO 8 2HG PRO 8 -8.199 16.949 6.766 59 1HD PRO 8 1HD PRO 8 -5.376 16.657 6.673 60 2HD PRO 8 2HD PRO 8 -6.482 15.807 7.791 61 H GLY 9 H GLY 9 -5.240 13.092 3.766 62 1HA GLY 9 1HA GLY 9 -4.767 14.610 1.268 63 2HA GLY 9 2HA GLY 9 -3.373 14.122 2.258 64 H ASP 10 H ASP 10 -3.148 13.118 -0.067 65 HA ASP 10 HA ASP 10 -3.341 10.291 0.156 66 1HB ASP 10 1HB ASP 10 -4.604 10.049 -2.037 67 2HB ASP 10 2HB ASP 10 -5.559 10.458 -0.629 68 H ASN 11 H ASN 11 -2.402 9.398 -1.956 69 HA ASN 11 HA ASN 11 -0.616 9.183 -3.315 70 1HB ASN 11 1HB ASN 11 -2.313 10.712 -4.528 71 2HB ASN 11 2HB ASN 11 -1.160 12.012 -4.229 72 1HD2 ASN 11 1HD2 ASN 11 0.138 12.334 -6.059 73 2HD2 ASN 11 2HD2 ASN 11 0.625 10.988 -7.095 74 H ALA 12 H ALA 12 1.045 8.955 -1.817 75 HA ALA 12 HA ALA 12 2.967 11.186 -1.713 76 1HB ALA 12 1HB ALA 12 2.471 11.625 0.431 77 2HB ALA 12 2HB ALA 12 1.381 10.240 0.571 78 3HB ALA 12 3HB ALA 12 3.110 10.029 0.864 79 H THR 13 H THR 13 4.980 10.198 -0.430 80 HA THR 13 HA THR 13 6.310 8.393 -2.092 81 HB THR 13 HB THR 13 7.883 8.172 -0.134 82 HG1 THR 13 HG1 THR 13 7.370 9.272 1.731 83 1HG2 THR 13 1HG2 THR 13 7.933 10.171 -1.715 84 2HG2 THR 13 2HG2 THR 13 6.969 11.058 -0.515 85 3HG2 THR 13 3HG2 THR 13 8.590 10.475 -0.096 86 HA PRO 14 HA PRO 14 4.741 4.431 -0.862 87 1HB PRO 14 1HB PRO 14 6.773 2.730 -1.600 88 2HB PRO 14 2HB PRO 14 5.730 3.608 -2.741 89 1HG PRO 14 1HG PRO 14 8.548 4.245 -1.921 90 2HG PRO 14 2HG PRO 14 7.751 4.445 -3.510 91 1HD PRO 14 1HD PRO 14 8.154 6.460 -1.586 92 2HD PRO 14 2HD PRO 14 7.018 6.543 -2.962 93 H GLU 15 H GLU 15 5.227 5.737 1.303 94 HA GLU 15 HA GLU 15 6.917 4.171 3.195 95 1HB GLU 15 1HB GLU 15 5.533 6.882 3.245 96 2HB GLU 15 2HB GLU 15 6.010 6.110 4.755 97 1HG GLU 15 1HG GLU 15 7.966 6.640 2.496 98 2HG GLU 15 2HG GLU 15 7.679 7.740 3.846 99 H GLN 16 H GLN 16 4.060 5.666 4.505 100 HA GLN 16 HA GLN 16 3.242 3.184 5.601 101 1HB GLN 16 1HB GLN 16 2.794 5.626 6.432 102 2HB GLN 16 2HB GLN 16 1.400 5.590 5.345 103 1HG GLN 16 1HG GLN 16 0.682 4.932 7.576 104 2HG GLN 16 2HG GLN 16 0.583 3.521 6.524 105 1HE2 GLN 16 1HE2 GLN 16 1.410 1.625 7.487 106 2HE2 GLN 16 2HE2 GLN 16 2.651 1.707 8.742 107 H MET 17 H MET 17 2.094 4.934 2.756 108 HA MET 17 HA MET 17 -0.181 3.339 2.153 109 1HB MET 17 1HB MET 17 1.270 5.459 0.882 110 2HB MET 17 2HB MET 17 1.181 4.148 -0.291 111 1HG MET 17 1HG MET 17 -1.152 5.362 1.230 112 2HG MET 17 2HG MET 17 -0.730 5.719 -0.437 113 1HE MET 17 1HE MET 17 -2.432 3.195 -2.518 114 2HE MET 17 2HE MET 17 -1.491 4.690 -2.353 115 3HE MET 17 3HE MET 17 -0.672 3.113 -2.280 116 H ALA 18 H ALA 18 3.244 2.475 1.937 117 HA ALA 18 HA ALA 18 3.110 0.458 -0.040 118 1HB ALA 18 1HB ALA 18 5.160 1.430 1.092 119 2HB ALA 18 2HB ALA 18 4.781 0.422 2.503 120 3HB ALA 18 3HB ALA 18 5.155 -0.335 0.943 121 H GLN 19 H GLN 19 1.963 0.483 3.303 122 HA GLN 19 HA GLN 19 1.452 -2.369 3.520 123 1HB GLN 19 1HB GLN 19 1.177 0.034 5.175 124 2HB GLN 19 2HB GLN 19 -0.285 -0.920 5.273 125 1HG GLN 19 1HG GLN 19 2.299 -2.436 5.528 126 2HG GLN 19 2HG GLN 19 1.937 -1.281 6.801 127 1HE2 GLN 19 1HE2 GLN 19 1.002 -2.309 8.543 128 2HE2 GLN 19 2HE2 GLN 19 -0.220 -3.575 8.348 129 H TYR 20 H TYR 20 -0.867 0.367 3.205 130 HA TYR 20 HA TYR 20 -3.129 -1.180 2.534 131 1HB TYR 20 1HB TYR 20 -2.316 1.673 2.371 132 2HB TYR 20 2HB TYR 20 -3.506 1.207 1.182 133 HD1 TYR 20 HD1 TYR 20 -5.689 1.627 1.721 134 HD2 TYR 20 HD2 TYR 20 -2.959 0.519 4.879 135 HE1 TYR 20 HE1 TYR 20 -7.495 1.940 3.391 136 HE2 TYR 20 HE2 TYR 20 -4.780 0.836 6.550 137 HH TYR 20 HH TYR 20 -7.914 2.213 5.671 138 H ALA 21 H ALA 21 -0.696 0.231 0.283 139 HA ALA 21 HA ALA 21 -1.922 -0.600 -2.151 140 1HB ALA 21 1HB ALA 21 -0.115 0.972 -2.195 141 2HB ALA 21 2HB ALA 21 0.967 -0.121 -1.311 142 3HB ALA 21 3HB ALA 21 0.499 -0.497 -2.978 143 H ALA 22 H ALA 22 0.479 -2.323 -0.049 144 HA ALA 22 HA ALA 22 0.503 -4.708 -1.651 145 1HB ALA 22 1HB ALA 22 1.602 -5.701 0.318 146 2HB ALA 22 2HB ALA 22 2.298 -4.113 -0.067 147 3HB ALA 22 3HB ALA 22 1.169 -4.282 1.293 148 H GLU 23 H GLU 23 -1.641 -3.586 0.963 149 HA GLU 23 HA GLU 23 -3.109 -6.025 1.278 150 1HB GLU 23 1HB GLU 23 -3.047 -3.866 2.741 151 2HB GLU 23 2HB GLU 23 -4.338 -3.291 1.691 152 1HG GLU 23 1HG GLU 23 -4.337 -5.890 3.286 153 2HG GLU 23 2HG GLU 23 -5.134 -4.401 3.782 154 H LEU 24 H LEU 24 -3.778 -3.121 -0.756 155 HA LEU 24 HA LEU 24 -6.119 -4.007 -1.987 156 1HB LEU 24 1HB LEU 24 -5.176 -1.724 -2.270 157 2HB LEU 24 2HB LEU 24 -3.875 -2.399 -3.248 158 1HD1 LEU 24 1HD1 LEU 24 -7.886 -2.106 -4.740 159 2HD1 LEU 24 2HD1 LEU 24 -7.600 -2.462 -3.030 160 3HD1 LEU 24 3HD1 LEU 24 -7.219 -0.853 -3.664 161 1HD2 LEU 24 1HD2 LEU 24 -4.102 -1.640 -5.339 162 2HD2 LEU 24 2HD2 LEU 24 -5.593 -1.717 -6.272 163 3HD2 LEU 24 3HD2 LEU 24 -5.370 -0.430 -5.060 164 1HG LEU 24 1HG LEU 24 -5.900 -3.362 -4.716 165 H ARG 25 H ARG 25 -2.765 -4.694 -3.087 166 HA ARG 25 HA ARG 25 -3.294 -6.298 -5.343 167 1HB ARG 25 1HB ARG 25 -1.064 -5.804 -4.840 168 2HB ARG 25 2HB ARG 25 -1.157 -6.433 -3.205 169 1HG ARG 25 1HG ARG 25 -1.544 -8.339 -5.532 170 2HG ARG 25 2HG ARG 25 0.068 -7.767 -5.126 171 1HD ARG 25 1HD ARG 25 -0.279 -8.555 -2.745 172 2HD ARG 25 2HD ARG 25 -1.809 -9.260 -3.238 173 HE ARG 25 HNE ARG 25 -0.747 -11.016 -4.213 174 1HH1 ARG 25 2HH2 ARG 25 1.647 -8.547 -3.693 175 2HH1 ARG 25 1HH2 ARG 25 3.009 -9.563 -4.091 176 1HH2 ARG 25 2HH1 ARG 25 0.974 -12.328 -4.782 177 2HH2 ARG 25 1HH1 ARG 25 2.593 -11.695 -4.743 178 H ARG 26 H ARG 26 -3.748 -7.191 -1.966 179 HA ARG 26 HA ARG 26 -4.334 -10.019 -2.577 180 1HB ARG 26 1HB ARG 26 -5.032 -8.764 0.083 181 2HB ARG 26 2HB ARG 26 -4.440 -10.381 -0.300 182 1HG ARG 26 1HG ARG 26 -2.230 -9.044 -0.994 183 2HG ARG 26 2HG ARG 26 -2.948 -7.789 -0.002 184 1HD ARG 26 1HD ARG 26 -2.214 -8.716 1.863 185 2HD ARG 26 2HD ARG 26 -3.016 -10.242 1.503 186 HE ARG 26 HNE ARG 26 -0.206 -9.566 1.119 187 1HH1 ARG 26 2HH2 ARG 26 -2.702 -11.665 -0.062 188 2HH1 ARG 26 1HH2 ARG 26 -1.601 -12.860 -0.710 189 1HH2 ARG 26 2HH1 ARG 26 1.236 -11.110 0.283 190 2HH2 ARG 26 1HH1 ARG 26 0.621 -12.502 -0.537 191 H TYR 27 H TYR 27 -6.073 -7.125 -1.489 192 HA TYR 27 HA TYR 27 -8.697 -8.034 -1.461 193 1HB TYR 27 1HB TYR 27 -7.548 -5.698 -0.939 194 2HB TYR 27 2HB TYR 27 -8.090 -5.305 -2.565 195 HD1 TYR 27 HD1 TYR 27 -9.232 -6.726 0.702 196 HD2 TYR 27 HD2 TYR 27 -10.339 -4.515 -2.833 197 HE1 TYR 27 HE1 TYR 27 -11.490 -6.297 1.677 198 HE2 TYR 27 HE2 TYR 27 -12.581 -4.053 -1.841 199 HH TYR 27 HH TYR 27 -14.106 -5.266 -0.067 200 H ILE 28 H ILE 28 -6.841 -6.958 -4.305 201 HA ILE 28 HA ILE 28 -8.891 -7.186 -6.280 202 HB ILE 28 HB ILE 28 -5.884 -7.509 -6.432 203 1HG1 ILE 28 1HG1 ILE 28 -7.644 -5.200 -7.380 204 2HG1 ILE 28 2HG1 ILE 28 -6.911 -5.256 -5.795 205 1HG2 ILE 28 1HG2 ILE 28 -6.941 -6.797 -9.026 206 2HG2 ILE 28 2HG2 ILE 28 -5.963 -8.193 -8.557 207 3HG2 ILE 28 3HG2 ILE 28 -7.722 -8.281 -8.523 208 1HD1 ILE 28 1HD1 ILE 28 -4.638 -5.533 -6.938 209 2HD1 ILE 28 2HD1 ILE 28 -5.460 -5.116 -8.455 210 3HD1 ILE 28 3HD1 ILE 28 -5.430 -3.959 -7.115 211 H ASN 29 H ASN 29 -6.460 -9.679 -5.292 212 HA ASN 29 HA ASN 29 -7.568 -11.766 -6.923 213 1HB ASN 29 1HB ASN 29 -5.250 -11.616 -5.765 214 2HB ASN 29 2HB ASN 29 -6.066 -12.174 -4.306 215 1HD2 ASN 29 1HD2 ASN 29 -4.844 -13.101 -7.499 216 2HD2 ASN 29 2HD2 ASN 29 -5.249 -14.805 -7.284 217 H MET 30 H MET 30 -8.310 -10.626 -3.676 218 HA MET 30 HA MET 30 -10.278 -12.661 -3.012 219 1HB MET 30 1HB MET 30 -9.193 -10.114 -1.846 220 2HB MET 30 2HB MET 30 -10.759 -10.640 -1.271 221 1HG MET 30 1HG MET 30 -8.453 -12.599 -1.426 222 2HG MET 30 2HG MET 30 -8.581 -11.484 -0.068 223 1HE MET 30 1HE MET 30 -10.247 -11.887 2.052 224 2HE MET 30 2HE MET 30 -11.175 -11.017 0.816 225 3HE MET 30 3HE MET 30 -11.905 -12.398 1.655 226 H LEU 31 H LEU 31 -10.499 -9.833 -4.965 227 HA LEU 31 HA LEU 31 -13.482 -9.896 -4.842 228 1HB LEU 31 1HB LEU 31 -12.380 -7.810 -4.267 229 2HB LEU 31 2HB LEU 31 -11.542 -7.741 -5.806 230 1HD1 LEU 31 1HD1 LEU 31 -13.846 -6.094 -4.113 231 2HD1 LEU 31 2HD1 LEU 31 -13.128 -5.231 -5.487 232 3HD1 LEU 31 3HD1 LEU 31 -14.873 -5.572 -5.456 233 1HD2 LEU 31 1HD2 LEU 31 -14.454 -7.205 -7.917 234 2HD2 LEU 31 2HD2 LEU 31 -13.205 -5.979 -7.597 235 3HD2 LEU 31 3HD2 LEU 31 -12.765 -7.671 -7.824 236 1HG LEU 31 1HG LEU 31 -14.563 -7.899 -5.759 237 H THR 32 H THR 32 -10.935 -11.163 -6.598 238 HA THR 32 HA THR 32 -10.666 -12.085 -8.672 239 HB THR 32 HB THR 32 -13.699 -12.111 -8.878 240 HG1 THR 32 HG1 THR 32 -11.920 -13.860 -7.542 241 1HG2 THR 32 1HG2 THR 32 -12.405 -13.027 -10.924 242 2HG2 THR 32 2HG2 THR 32 -11.789 -14.281 -9.839 243 3HG2 THR 32 3HG2 THR 32 -13.533 -14.112 -10.130 244 H ARG 33 H ARG 33 -10.814 -9.153 -8.341 245 HA ARG 33 HA ARG 33 -12.315 -7.724 -10.177 246 1HB ARG 33 1HB ARG 33 -11.087 -6.465 -8.617 247 2HB ARG 33 2HB ARG 33 -9.559 -7.169 -9.096 248 1HG ARG 33 1HG ARG 33 -9.232 -5.725 -10.781 249 2HG ARG 33 2HG ARG 33 -10.907 -5.772 -11.334 250 1HD ARG 33 1HD ARG 33 -11.614 -4.054 -9.954 251 2HD ARG 33 2HD ARG 33 -10.302 -4.296 -8.794 252 HE ARG 33 HNE ARG 33 -9.043 -2.808 -9.931 253 1HH1 ARG 33 2HH2 ARG 33 -11.160 -4.132 -12.410 254 2HH1 ARG 33 1HH2 ARG 33 -10.454 -3.139 -13.648 255 1HH2 ARG 33 2HH1 ARG 33 -8.121 -1.676 -11.550 256 2HH2 ARG 33 1HH1 ARG 33 -8.609 -1.923 -13.174 257 HA PRO 34 HA PRO 34 -10.470 -9.602 -13.830 258 1HB PRO 34 1HB PRO 34 -12.539 -9.126 -15.600 259 2HB PRO 34 2HB PRO 34 -12.479 -10.507 -14.466 260 1HG PRO 34 1HG PRO 34 -14.131 -8.025 -14.301 261 2HG PRO 34 2HG PRO 34 -14.436 -9.650 -13.615 262 1HD PRO 34 1HD PRO 34 -13.392 -7.350 -12.268 263 2HD PRO 34 2HD PRO 34 -13.534 -9.004 -11.622 264 H ARG 35 H ARG 35 -9.429 -8.723 -15.485 265 HA ARG 35 HA ARG 35 -8.318 -7.230 -16.790 266 1HB ARG 35 1HB ARG 35 -10.724 -5.400 -16.384 267 2HB ARG 35 2HB ARG 35 -9.457 -5.132 -17.555 268 1HG ARG 35 1HG ARG 35 -10.141 -6.885 -18.946 269 2HG ARG 35 2HG ARG 35 -10.926 -7.776 -17.646 270 1HD ARG 35 1HD ARG 35 -12.612 -5.823 -17.526 271 2HD ARG 35 2HD ARG 35 -11.996 -5.356 -19.111 272 HE ARG 35 HNE ARG 35 -13.688 -7.636 -18.401 273 1HH1 ARG 35 2HH2 ARG 35 -11.550 -6.490 -20.920 274 2HH1 ARG 35 1HH2 ARG 35 -12.235 -7.534 -22.141 275 1HH2 ARG 35 2HH1 ARG 35 -14.470 -9.042 -19.951 276 2HH2 ARG 35 1HH1 ARG 35 -13.915 -8.906 -21.599 277 H TYR 36 H TYR 36 -7.209 -5.179 -16.791 278 HA TYR 36 HA TYR 36 -6.499 -4.248 -14.047 279 1HB TYR 36 1HB TYR 36 -4.738 -5.311 -15.391 280 2HB TYR 36 2HB TYR 36 -4.966 -4.137 -16.674 281 HD1 TYR 36 HD1 TYR 36 -3.136 -4.927 -13.715 282 HD2 TYR 36 HD2 TYR 36 -4.619 -1.592 -16.022 283 HE1 TYR 36 HE1 TYR 36 -1.460 -3.416 -12.642 284 HE2 TYR 36 HE2 TYR 36 -2.975 -0.103 -14.930 285 HH TYR 36 HH TYR 36 -0.567 -0.513 -13.806 286 1HN NH2 37 1HN NH2 37 -6.778 -2.744 -17.440 287 2HN NH2 37 2HN NH2 37 -7.489 -1.299 -16.746 Start of MODEL 6 1 1H ALA 1 1H ALA 1 -14.404 -2.367 8.533 2 2H ALA 1 2H ALA 1 -15.705 -2.787 7.602 3 3H ALA 1 3H ALA 1 -15.165 -1.244 7.577 4 HA ALA 1 HA ALA 1 -16.554 -2.602 9.761 5 1HB ALA 1 1HB ALA 1 -14.896 -1.498 10.986 6 2HB ALA 1 2HB ALA 1 -14.786 -0.141 9.841 7 3HB ALA 1 3HB ALA 1 -16.174 -0.273 10.928 8 HA PRO 2 HA PRO 2 -19.981 -0.500 7.928 9 1HB PRO 2 1HB PRO 2 -21.707 -0.145 10.046 10 2HB PRO 2 2HB PRO 2 -21.376 -1.727 9.285 11 1HG PRO 2 1HG PRO 2 -20.325 -0.610 11.871 12 2HG PRO 2 2HG PRO 2 -20.721 -2.302 11.447 13 1HD PRO 2 1HD PRO 2 -18.159 -1.156 11.487 14 2HD PRO 2 2HD PRO 2 -18.590 -2.672 10.646 15 H LEU 3 H LEU 3 -18.390 1.106 10.617 16 HA LEU 3 HA LEU 3 -19.645 3.633 10.543 17 1HB LEU 3 1HB LEU 3 -17.231 2.440 11.705 18 2HB LEU 3 2HB LEU 3 -16.875 4.032 11.090 19 1HD1 LEU 3 1HD1 LEU 3 -19.015 5.939 13.390 20 2HD1 LEU 3 2HD1 LEU 3 -18.101 6.017 11.874 21 3HD1 LEU 3 3HD1 LEU 3 -19.758 5.382 11.879 22 1HD2 LEU 3 1HD2 LEU 3 -20.316 3.413 13.036 23 2HD2 LEU 3 2HD2 LEU 3 -19.115 2.117 13.234 24 3HD2 LEU 3 3HD2 LEU 3 -19.281 3.367 14.476 25 1HG LEU 3 1HG LEU 3 -17.423 4.144 13.399 26 H GLU 4 H GLU 4 -20.105 4.391 8.598 27 HA GLU 4 HA GLU 4 -18.394 4.675 6.330 28 1HB GLU 4 1HB GLU 4 -21.105 5.411 7.163 29 2HB GLU 4 2HB GLU 4 -20.376 6.734 6.278 30 1HG GLU 4 1HG GLU 4 -20.216 3.925 5.150 31 2HG GLU 4 2HG GLU 4 -21.720 4.842 5.052 32 HA PRO 5 HA PRO 5 -17.207 9.045 7.747 33 1HB PRO 5 1HB PRO 5 -17.913 10.002 10.246 34 2HB PRO 5 2HB PRO 5 -18.884 10.222 8.766 35 1HG PRO 5 1HG PRO 5 -19.342 8.344 11.051 36 2HG PRO 5 2HG PRO 5 -20.525 9.129 9.962 37 1HD PRO 5 1HD PRO 5 -19.511 6.486 9.799 38 2HD PRO 5 2HD PRO 5 -20.503 7.319 8.573 39 H GLU 6 H GLU 6 -15.739 9.947 9.733 40 HA GLU 6 HA GLU 6 -13.679 9.636 10.674 41 1HB GLU 6 1HB GLU 6 -13.697 8.319 12.750 42 2HB GLU 6 2HB GLU 6 -15.026 9.456 12.583 43 1HG GLU 6 1HG GLU 6 -16.601 7.694 12.105 44 2HG GLU 6 2HG GLU 6 -15.306 6.483 12.007 45 H TYR 7 H TYR 7 -13.892 8.236 8.248 46 HA TYR 7 HA TYR 7 -12.597 5.664 8.658 47 1HB TYR 7 1HB TYR 7 -14.542 6.581 6.936 48 2HB TYR 7 2HB TYR 7 -13.137 6.660 5.895 49 HD1 TYR 7 HD1 TYR 7 -14.387 4.282 8.553 50 HD2 TYR 7 HD2 TYR 7 -13.162 4.785 4.452 51 HE1 TYR 7 HE1 TYR 7 -14.552 1.837 8.217 52 HE2 TYR 7 HE2 TYR 7 -13.388 2.303 4.099 53 HH TYR 7 HH TYR 7 -13.361 0.157 6.583 54 HA PRO 8 HA PRO 8 -8.541 7.070 7.474 55 1HB PRO 8 1HB PRO 8 -7.434 4.780 6.391 56 2HB PRO 8 2HB PRO 8 -7.629 5.092 8.140 57 1HG PRO 8 1HG PRO 8 -9.236 3.294 6.374 58 2HG PRO 8 2HG PRO 8 -8.914 3.175 8.131 59 1HD PRO 8 1HD PRO 8 -11.238 4.161 6.862 60 2HD PRO 8 2HD PRO 8 -10.849 4.306 8.599 61 H GLY 9 H GLY 9 -7.645 8.033 5.784 62 1HA GLY 9 1HA GLY 9 -8.822 7.740 3.054 63 2HA GLY 9 2HA GLY 9 -8.073 9.197 3.713 64 H ASP 10 H ASP 10 -6.977 8.909 1.531 65 HA ASP 10 HA ASP 10 -4.547 7.180 1.721 66 1HB ASP 10 1HB ASP 10 -5.998 8.024 -0.806 67 2HB ASP 10 2HB ASP 10 -4.616 6.935 -0.664 68 H ASN 11 H ASN 11 -3.568 9.030 2.852 69 HA ASN 11 HA ASN 11 -2.053 10.686 1.002 70 1HB ASN 11 1HB ASN 11 -4.209 11.985 1.282 71 2HB ASN 11 2HB ASN 11 -3.856 12.111 3.007 72 1HD2 ASN 11 1HD2 ASN 11 -4.041 14.484 2.351 73 2HD2 ASN 11 2HD2 ASN 11 -2.567 15.226 1.708 74 H ALA 12 H ALA 12 -0.227 9.638 1.909 75 HA ALA 12 HA ALA 12 0.801 10.918 4.237 76 1HB ALA 12 1HB ALA 12 -0.703 8.864 5.071 77 2HB ALA 12 2HB ALA 12 0.708 7.920 4.569 78 3HB ALA 12 3HB ALA 12 0.874 9.207 5.788 79 H THR 13 H THR 13 2.984 9.569 4.804 80 HA THR 13 HA THR 13 4.784 9.951 2.715 81 HB THR 13 HB THR 13 6.317 8.540 4.162 82 HG1 THR 13 HG1 THR 13 4.899 7.110 5.103 83 1HG2 THR 13 1HG2 THR 13 5.904 11.008 4.614 84 2HG2 THR 13 2HG2 THR 13 4.688 10.507 5.817 85 3HG2 THR 13 3HG2 THR 13 6.383 10.040 6.028 86 HA PRO 14 HA PRO 14 4.330 6.436 0.127 87 1HB PRO 14 1HB PRO 14 6.854 6.123 -0.958 88 2HB PRO 14 2HB PRO 14 5.689 7.394 -1.416 89 1HG PRO 14 1HG PRO 14 8.112 7.616 0.331 90 2HG PRO 14 2HG PRO 14 7.382 8.832 -0.759 91 1HD PRO 14 1HD PRO 14 7.075 8.702 2.032 92 2HD PRO 14 2HD PRO 14 6.031 9.632 0.920 93 H GLU 15 H GLU 15 6.353 6.261 2.891 94 HA GLU 15 HA GLU 15 6.791 3.366 2.738 95 1HB GLU 15 1HB GLU 15 7.846 3.542 4.851 96 2HB GLU 15 2HB GLU 15 8.413 4.886 3.866 97 1HG GLU 15 1HG GLU 15 6.993 6.446 5.054 98 2HG GLU 15 2HG GLU 15 6.225 5.166 5.976 99 H GLN 16 H GLN 16 4.119 5.378 3.652 100 HA GLN 16 HA GLN 16 3.099 3.370 5.597 101 1HB GLN 16 1HB GLN 16 3.082 5.922 6.011 102 2HB GLN 16 2HB GLN 16 1.757 5.979 4.840 103 1HG GLN 16 1HG GLN 16 0.475 4.352 6.237 104 2HG GLN 16 2HG GLN 16 1.829 4.287 7.380 105 1HE2 GLN 16 1HE2 GLN 16 -0.674 4.964 8.442 106 2HE2 GLN 16 2HE2 GLN 16 -0.553 6.699 8.798 107 H MET 17 H MET 17 2.071 5.061 2.593 108 HA MET 17 HA MET 17 -0.261 3.479 2.140 109 1HB MET 17 1HB MET 17 0.810 5.700 0.980 110 2HB MET 17 2HB MET 17 1.234 4.506 -0.246 111 1HG MET 17 1HG MET 17 -1.568 4.866 0.905 112 2HG MET 17 2HG MET 17 -0.978 5.742 -0.501 113 1HE MET 17 1HE MET 17 -3.657 3.381 -1.941 114 2HE MET 17 2HE MET 17 -3.443 4.789 -0.883 115 3HE MET 17 3HE MET 17 -2.756 4.798 -2.527 116 H ALA 18 H ALA 18 3.134 2.744 1.611 117 HA ALA 18 HA ALA 18 3.024 0.651 -0.218 118 1HB ALA 18 1HB ALA 18 5.042 1.768 0.934 119 2HB ALA 18 2HB ALA 18 4.779 0.633 2.270 120 3HB ALA 18 3HB ALA 18 5.149 0.032 0.637 121 H GLN 19 H GLN 19 1.990 0.643 3.164 122 HA GLN 19 HA GLN 19 1.679 -2.248 3.403 123 1HB GLN 19 1HB GLN 19 1.479 0.118 5.110 124 2HB GLN 19 2HB GLN 19 0.052 -0.870 5.326 125 1HG GLN 19 1HG GLN 19 2.686 -2.329 5.332 126 2HG GLN 19 2HG GLN 19 2.404 -1.203 6.652 127 1HE2 GLN 19 1HE2 GLN 19 1.481 -2.138 8.460 128 2HE2 GLN 19 2HE2 GLN 19 0.310 -3.459 8.319 129 H TYR 20 H TYR 20 -0.718 0.442 3.156 130 HA TYR 20 HA TYR 20 -2.973 -1.226 2.712 131 1HB TYR 20 1HB TYR 20 -2.293 1.662 2.269 132 2HB TYR 20 2HB TYR 20 -3.644 1.040 1.346 133 HD1 TYR 20 HD1 TYR 20 -5.159 -0.738 2.991 134 HD2 TYR 20 HD2 TYR 20 -3.125 2.922 4.081 135 HE1 TYR 20 HE1 TYR 20 -6.785 -0.374 4.815 136 HE2 TYR 20 HE2 TYR 20 -4.783 3.294 5.890 137 HH TYR 20 HH TYR 20 -6.981 2.642 6.541 138 H ALA 21 H ALA 21 -0.708 0.191 0.305 139 HA ALA 21 HA ALA 21 -1.993 -0.801 -2.019 140 1HB ALA 21 1HB ALA 21 0.260 -0.498 -3.042 141 2HB ALA 21 2HB ALA 21 -0.231 0.891 -2.051 142 3HB ALA 21 3HB ALA 21 0.949 -0.271 -1.418 143 H ALA 22 H ALA 22 0.479 -2.376 0.100 144 HA ALA 22 HA ALA 22 0.523 -4.875 -1.327 145 1HB ALA 22 1HB ALA 22 1.532 -5.684 0.865 146 2HB ALA 22 2HB ALA 22 2.370 -4.324 0.089 147 3HB ALA 22 3HB ALA 22 1.316 -4.039 1.488 148 H GLU 23 H GLU 23 -1.894 -3.522 0.801 149 HA GLU 23 HA GLU 23 -3.185 -6.135 1.263 150 1HB GLU 23 1HB GLU 23 -3.258 -3.948 2.789 151 2HB GLU 23 2HB GLU 23 -4.603 -3.530 1.715 152 1HG GLU 23 1HG GLU 23 -5.551 -5.863 2.220 153 2HG GLU 23 2HG GLU 23 -4.265 -6.048 3.410 154 H LEU 24 H LEU 24 -3.675 -3.220 -0.783 155 HA LEU 24 HA LEU 24 -6.023 -4.022 -2.063 156 1HB LEU 24 1HB LEU 24 -4.017 -1.975 -2.461 157 2HB LEU 24 2HB LEU 24 -4.354 -2.692 -4.019 158 1HD1 LEU 24 1HD1 LEU 24 -6.719 -2.583 -4.993 159 2HD1 LEU 24 2HD1 LEU 24 -7.466 -3.273 -3.541 160 3HD1 LEU 24 3HD1 LEU 24 -7.965 -1.675 -4.111 161 1HD2 LEU 24 1HD2 LEU 24 -7.338 -0.521 -1.889 162 2HD2 LEU 24 2HD2 LEU 24 -7.059 -2.171 -1.298 163 3HD2 LEU 24 3HD2 LEU 24 -5.790 -0.941 -1.136 164 1HG LEU 24 1HG LEU 24 -5.742 -0.761 -3.651 165 H ARG 25 H ARG 25 -2.706 -4.857 -3.033 166 HA ARG 25 HA ARG 25 -3.226 -6.396 -5.355 167 1HB ARG 25 1HB ARG 25 -0.969 -5.986 -4.663 168 2HB ARG 25 2HB ARG 25 -1.204 -6.800 -3.105 169 1HG ARG 25 1HG ARG 25 -1.453 -8.977 -4.222 170 2HG ARG 25 2HG ARG 25 -1.441 -8.186 -5.807 171 1HD ARG 25 1HD ARG 25 0.947 -7.331 -4.949 172 2HD ARG 25 2HD ARG 25 0.798 -8.742 -3.880 173 HE ARG 25 HNE ARG 25 0.209 -9.215 -6.726 174 1HH1 ARG 25 2HH2 ARG 25 2.757 -9.358 -4.338 175 2HH1 ARG 25 1HH2 ARG 25 3.786 -10.356 -5.331 176 1HH2 ARG 25 2HH1 ARG 25 1.519 -10.491 -7.967 177 2HH2 ARG 25 1HH1 ARG 25 3.116 -10.892 -7.416 178 H ARG 26 H ARG 26 -3.685 -7.337 -1.993 179 HA ARG 26 HA ARG 26 -4.352 -10.136 -2.634 180 1HB ARG 26 1HB ARG 26 -5.012 -8.938 0.047 181 2HB ARG 26 2HB ARG 26 -4.387 -10.535 -0.367 182 1HG ARG 26 1HG ARG 26 -2.165 -9.268 -0.966 183 2HG ARG 26 2HG ARG 26 -2.938 -7.897 -0.158 184 1HD ARG 26 1HD ARG 26 -3.316 -9.804 1.732 185 2HD ARG 26 2HD ARG 26 -1.828 -10.415 0.974 186 HE ARG 26 HNE ARG 26 -1.409 -7.676 1.399 187 1HH1 ARG 26 2HH2 ARG 26 -1.994 -10.477 3.380 188 2HH1 ARG 26 1HH2 ARG 26 -1.265 -9.827 4.825 189 1HH2 ARG 26 2HH1 ARG 26 -0.610 -6.742 3.350 190 2HH2 ARG 26 1HH1 ARG 26 -0.519 -7.709 4.789 191 H TYR 27 H TYR 27 -6.011 -7.222 -1.486 192 HA TYR 27 HA TYR 27 -8.644 -8.114 -1.391 193 1HB TYR 27 1HB TYR 27 -7.503 -5.787 -0.837 194 2HB TYR 27 2HB TYR 27 -8.008 -5.371 -2.467 195 HD1 TYR 27 HD1 TYR 27 -10.065 -4.187 -2.543 196 HD2 TYR 27 HD2 TYR 27 -9.434 -7.128 0.556 197 HE1 TYR 27 HE1 TYR 27 -12.266 -3.607 -1.531 198 HE2 TYR 27 HE2 TYR 27 -11.658 -6.569 1.533 199 HH TYR 27 HH TYR 27 -13.418 -3.751 0.673 200 H ILE 28 H ILE 28 -6.889 -6.868 -4.246 201 HA ILE 28 HA ILE 28 -8.904 -7.079 -6.203 202 HB ILE 28 HB ILE 28 -5.891 -7.293 -6.226 203 1HG1 ILE 28 1HG1 ILE 28 -7.725 -5.277 -7.580 204 2HG1 ILE 28 2HG1 ILE 28 -7.232 -5.115 -5.896 205 1HG2 ILE 28 1HG2 ILE 28 -6.223 -7.077 -8.841 206 2HG2 ILE 28 2HG2 ILE 28 -6.181 -8.662 -8.067 207 3HG2 ILE 28 3HG2 ILE 28 -7.732 -7.934 -8.508 208 1HD1 ILE 28 1HD1 ILE 28 -5.755 -3.784 -7.250 209 2HD1 ILE 28 2HD1 ILE 28 -4.836 -5.139 -6.575 210 3HD1 ILE 28 3HD1 ILE 28 -5.337 -5.170 -8.275 211 H ASN 29 H ASN 29 -6.505 -9.646 -5.372 212 HA ASN 29 HA ASN 29 -7.665 -11.642 -7.055 213 1HB ASN 29 1HB ASN 29 -5.349 -11.547 -5.856 214 2HB ASN 29 2HB ASN 29 -6.190 -12.203 -4.453 215 1HD2 ASN 29 1HD2 ASN 29 -4.650 -12.960 -7.459 216 2HD2 ASN 29 2HD2 ASN 29 -5.174 -14.643 -7.462 217 H MET 30 H MET 30 -8.285 -10.734 -3.679 218 HA MET 30 HA MET 30 -10.358 -12.683 -3.152 219 1HB MET 30 1HB MET 30 -9.317 -10.167 -1.843 220 2HB MET 30 2HB MET 30 -10.829 -10.867 -1.287 221 1HG MET 30 1HG MET 30 -9.709 -13.024 -0.882 222 2HG MET 30 2HG MET 30 -8.188 -12.358 -1.484 223 1HE MET 30 1HE MET 30 -10.283 -11.187 2.481 224 2HE MET 30 2HE MET 30 -11.030 -10.922 0.894 225 3HE MET 30 3HE MET 30 -10.729 -12.581 1.464 226 H LEU 31 H LEU 31 -10.479 -9.879 -5.106 227 HA LEU 31 HA LEU 31 -13.446 -9.784 -4.885 228 1HB LEU 31 1HB LEU 31 -11.637 -7.688 -4.737 229 2HB LEU 31 2HB LEU 31 -11.998 -7.678 -6.435 230 1HD1 LEU 31 1HD1 LEU 31 -14.557 -6.180 -3.457 231 2HD1 LEU 31 2HD1 LEU 31 -13.176 -7.203 -3.028 232 3HD1 LEU 31 3HD1 LEU 31 -12.904 -5.667 -3.869 233 1HD2 LEU 31 1HD2 LEU 31 -15.045 -5.825 -6.009 234 2HD2 LEU 31 2HD2 LEU 31 -13.321 -5.434 -6.250 235 3HD2 LEU 31 3HD2 LEU 31 -14.086 -6.746 -7.182 236 1HG LEU 31 1HG LEU 31 -14.516 -7.961 -5.056 237 H THR 32 H THR 32 -11.175 -11.340 -6.649 238 HA THR 32 HA THR 32 -10.950 -12.183 -8.731 239 HB THR 32 HB THR 32 -13.982 -12.048 -8.800 240 HG1 THR 32 HG1 THR 32 -13.937 -13.855 -7.600 241 1HG2 THR 32 1HG2 THR 32 -13.581 -13.111 -10.795 242 2HG2 THR 32 2HG2 THR 32 -11.936 -13.604 -10.344 243 3HG2 THR 32 3HG2 THR 32 -13.334 -14.520 -9.755 244 H ARG 33 H ARG 33 -10.900 -9.253 -8.492 245 HA ARG 33 HA ARG 33 -11.623 -8.471 -11.289 246 1HB ARG 33 1HB ARG 33 -13.098 -7.564 -9.332 247 2HB ARG 33 2HB ARG 33 -11.753 -6.468 -9.035 248 1HG ARG 33 1HG ARG 33 -11.948 -6.121 -11.723 249 2HG ARG 33 2HG ARG 33 -13.577 -6.740 -11.422 250 1HD ARG 33 1HD ARG 33 -13.511 -4.886 -9.482 251 2HD ARG 33 2HD ARG 33 -12.268 -4.179 -10.533 252 HE ARG 33 HNE ARG 33 -14.370 -4.735 -12.249 253 1HH1 ARG 33 2HH2 ARG 33 -14.110 -2.839 -9.357 254 2HH1 ARG 33 1HH2 ARG 33 -15.332 -1.685 -9.833 255 1HH2 ARG 33 2HH1 ARG 33 -16.069 -3.336 -12.806 256 2HH2 ARG 33 1HH1 ARG 33 -16.530 -2.079 -11.725 257 HA PRO 34 HA PRO 34 -7.120 -7.830 -10.686 258 1HB PRO 34 1HB PRO 34 -6.365 -8.347 -13.294 259 2HB PRO 34 2HB PRO 34 -6.496 -9.549 -11.979 260 1HG PRO 34 1HG PRO 34 -8.371 -9.055 -14.251 261 2HG PRO 34 2HG PRO 34 -8.055 -10.565 -13.345 262 1HD PRO 34 1HD PRO 34 -10.245 -8.812 -13.009 263 2HD PRO 34 2HD PRO 34 -9.763 -10.110 -11.878 264 H ARG 35 H ARG 35 -5.842 -6.072 -11.173 265 HA ARG 35 HA ARG 35 -7.232 -3.747 -12.312 266 1HB ARG 35 1HB ARG 35 -5.232 -4.135 -10.320 267 2HB ARG 35 2HB ARG 35 -4.399 -3.301 -11.628 268 1HG ARG 35 1HG ARG 35 -5.955 -1.459 -11.576 269 2HG ARG 35 2HG ARG 35 -7.097 -2.370 -10.580 270 1HD ARG 35 1HD ARG 35 -6.224 -1.165 -8.886 271 2HD ARG 35 2HD ARG 35 -5.035 -2.454 -8.874 272 HE ARG 35 HNE ARG 35 -3.410 -0.978 -9.627 273 1HH1 ARG 35 2HH2 ARG 35 -6.511 0.569 -10.117 274 2HH1 ARG 35 1HH2 ARG 35 -5.807 2.120 -10.479 275 1HH2 ARG 35 2HH1 ARG 35 -2.538 1.050 -10.064 276 2HH2 ARG 35 1HH1 ARG 35 -3.600 2.378 -10.408 277 H TYR 36 H TYR 36 -7.001 -3.081 -14.326 278 HA TYR 36 HA TYR 36 -6.444 -3.009 -16.527 279 1HB TYR 36 1HB TYR 36 -4.769 -1.583 -15.743 280 2HB TYR 36 2HB TYR 36 -3.787 -2.889 -15.118 281 HD1 TYR 36 HD1 TYR 36 -2.124 -3.928 -16.385 282 HD2 TYR 36 HD2 TYR 36 -4.978 -1.345 -18.318 283 HE1 TYR 36 HE1 TYR 36 -0.759 -3.993 -18.470 284 HE2 TYR 36 HE2 TYR 36 -3.617 -1.410 -20.407 285 HH TYR 36 HH TYR 36 -1.241 -1.797 -21.012 286 1HN NH2 37 1HN NH2 37 -7.497 -5.120 -17.100 287 2HN NH2 37 2HN NH2 37 -6.351 -6.414 -17.466 Start of MODEL 7 1 1H ALA 1 1H ALA 1 -2.907 -5.186 13.122 2 2H ALA 1 2H ALA 1 -2.411 -5.179 11.551 3 3H ALA 1 3H ALA 1 -2.187 -3.846 12.498 4 HA ALA 1 HA ALA 1 -4.183 -4.079 10.792 5 1HB ALA 1 1HB ALA 1 -6.225 -4.676 12.036 6 2HB ALA 1 2HB ALA 1 -5.113 -6.053 11.919 7 3HB ALA 1 3HB ALA 1 -5.247 -5.146 13.441 8 HA PRO 2 HA PRO 2 -3.781 -0.088 12.947 9 1HB PRO 2 1HB PRO 2 -3.785 1.463 10.648 10 2HB PRO 2 2HB PRO 2 -2.333 0.738 11.388 11 1HG PRO 2 1HG PRO 2 -3.795 -0.113 8.929 12 2HG PRO 2 2HG PRO 2 -2.081 -0.348 9.376 13 1HD PRO 2 1HD PRO 2 -4.205 -2.242 9.573 14 2HD PRO 2 2HD PRO 2 -2.546 -2.421 10.215 15 H LEU 3 H LEU 3 -5.319 1.724 13.089 16 HA LEU 3 HA LEU 3 -7.945 1.271 11.817 17 1HB LEU 3 1HB LEU 3 -7.607 0.155 14.196 18 2HB LEU 3 2HB LEU 3 -7.806 1.779 14.800 19 1HD1 LEU 3 1HD1 LEU 3 -9.806 -0.746 15.156 20 2HD1 LEU 3 2HD1 LEU 3 -11.033 -0.647 13.863 21 3HD1 LEU 3 3HD1 LEU 3 -9.386 -1.162 13.476 22 1HD2 LEU 3 1HD2 LEU 3 -9.829 2.028 15.722 23 2HD2 LEU 3 2HD2 LEU 3 -10.563 2.816 14.322 24 3HD2 LEU 3 3HD2 LEU 3 -11.345 1.416 15.034 25 1HG LEU 3 1HG LEU 3 -9.904 1.188 12.821 26 H GLU 4 H GLU 4 -8.340 3.100 10.805 27 HA GLU 4 HA GLU 4 -8.172 5.707 12.190 28 1HB GLU 4 1HB GLU 4 -6.399 4.833 9.972 29 2HB GLU 4 2HB GLU 4 -7.138 6.407 9.739 30 1HG GLU 4 1HG GLU 4 -5.985 7.431 11.349 31 2HG GLU 4 2HG GLU 4 -6.091 6.108 12.490 32 HA PRO 5 HA PRO 5 -12.042 5.257 9.745 33 1HB PRO 5 1HB PRO 5 -13.774 5.983 11.772 34 2HB PRO 5 2HB PRO 5 -13.235 4.308 11.467 35 1HG PRO 5 1HG PRO 5 -12.381 6.190 13.628 36 2HG PRO 5 2HG PRO 5 -12.419 4.403 13.624 37 1HD PRO 5 1HD PRO 5 -10.164 6.095 13.197 38 2HD PRO 5 2HD PRO 5 -10.219 4.333 12.951 39 H GLU 6 H GLU 6 -12.885 6.958 8.660 40 HA GLU 6 HA GLU 6 -13.034 9.056 7.780 41 1HB GLU 6 1HB GLU 6 -13.849 9.438 10.629 42 2HB GLU 6 2HB GLU 6 -13.626 10.878 9.647 43 1HG GLU 6 1HG GLU 6 -15.239 8.643 8.438 44 2HG GLU 6 2HG GLU 6 -15.951 9.502 9.793 45 H TYR 7 H TYR 7 -11.012 9.190 6.939 46 HA TYR 7 HA TYR 7 -9.002 10.817 8.413 47 1HB TYR 7 1HB TYR 7 -7.300 9.600 7.235 48 2HB TYR 7 2HB TYR 7 -8.333 8.507 8.135 49 HD1 TYR 7 HD1 TYR 7 -6.930 9.281 4.907 50 HD2 TYR 7 HD2 TYR 7 -10.141 7.161 6.859 51 HE1 TYR 7 HE1 TYR 7 -7.394 8.067 2.799 52 HE2 TYR 7 HE2 TYR 7 -10.658 5.992 4.711 53 HH TYR 7 HH TYR 7 -8.913 6.708 1.698 54 HA PRO 8 HA PRO 8 -10.297 13.270 4.709 55 1HB PRO 8 1HB PRO 8 -10.675 15.710 5.941 56 2HB PRO 8 2HB PRO 8 -11.933 14.456 5.746 57 1HG PRO 8 1HG PRO 8 -10.367 15.173 8.198 58 2HG PRO 8 2HG PRO 8 -12.034 14.535 8.054 59 1HD PRO 8 1HD PRO 8 -9.727 13.040 8.698 60 2HD PRO 8 2HD PRO 8 -11.307 12.389 8.169 61 H GLY 9 H GLY 9 -8.474 13.437 3.620 62 1HA GLY 9 1HA GLY 9 -6.750 15.198 2.980 63 2HA GLY 9 2HA GLY 9 -6.165 15.061 4.638 64 H ASP 10 H ASP 10 -5.686 13.951 1.497 65 HA ASP 10 HA ASP 10 -4.441 11.382 2.341 66 1HB ASP 10 1HB ASP 10 -6.055 11.283 0.455 67 2HB ASP 10 2HB ASP 10 -5.040 12.400 -0.461 68 H ASN 11 H ASN 11 -2.563 12.059 3.255 69 HA ASN 11 HA ASN 11 -0.361 12.825 1.546 70 1HB ASN 11 1HB ASN 11 0.185 14.949 2.644 71 2HB ASN 11 2HB ASN 11 -1.320 15.052 1.743 72 1HD2 ASN 11 1HD2 ASN 11 -0.546 16.924 3.761 73 2HD2 ASN 11 2HD2 ASN 11 -1.724 16.674 5.073 74 H ALA 12 H ALA 12 0.217 10.729 2.493 75 HA ALA 12 HA ALA 12 1.576 11.138 5.107 76 1HB ALA 12 1HB ALA 12 0.620 8.393 4.437 77 2HB ALA 12 2HB ALA 12 0.807 9.222 6.000 78 3HB ALA 12 3HB ALA 12 -0.597 9.566 4.985 79 H THR 13 H THR 13 3.354 9.585 5.438 80 HA THR 13 HA THR 13 5.345 9.915 3.501 81 HB THR 13 HB THR 13 6.578 8.220 4.891 82 HG1 THR 13 HG1 THR 13 5.467 7.444 6.719 83 1HG2 THR 13 1HG2 THR 13 6.457 10.645 5.594 84 2HG2 THR 13 2HG2 THR 13 5.106 10.202 6.665 85 3HG2 THR 13 3HG2 THR 13 6.711 9.491 6.916 86 HA PRO 14 HA PRO 14 4.544 6.724 0.613 87 1HB PRO 14 1HB PRO 14 7.057 6.057 -0.333 88 2HB PRO 14 2HB PRO 14 6.152 7.533 -0.767 89 1HG PRO 14 1HG PRO 14 8.449 7.231 1.127 90 2HG PRO 14 2HG PRO 14 7.991 8.629 0.109 91 1HD PRO 14 1HD PRO 14 7.484 8.323 2.864 92 2HD PRO 14 2HD PRO 14 6.695 9.512 1.788 93 H GLU 15 H GLU 15 6.176 6.014 3.497 94 HA GLU 15 HA GLU 15 6.288 3.097 3.143 95 1HB GLU 15 1HB GLU 15 7.023 3.087 5.481 96 2HB GLU 15 2HB GLU 15 7.988 4.214 4.519 97 1HG GLU 15 1HG GLU 15 6.771 6.107 5.341 98 2HG GLU 15 2HG GLU 15 5.626 5.100 6.237 99 H GLN 16 H GLN 16 3.892 5.494 4.148 100 HA GLN 16 HA GLN 16 2.453 3.659 5.885 101 1HB GLN 16 1HB GLN 16 2.473 6.367 5.738 102 2HB GLN 16 2HB GLN 16 1.098 6.063 4.677 103 1HG GLN 16 1HG GLN 16 0.262 4.483 6.616 104 2HG GLN 16 2HG GLN 16 1.461 5.332 7.600 105 1HE2 GLN 16 1HE2 GLN 16 -1.576 5.707 5.718 106 2HE2 GLN 16 2HE2 GLN 16 -1.966 7.236 6.512 107 H MET 17 H MET 17 1.796 5.087 2.687 108 HA MET 17 HA MET 17 -0.429 3.388 2.041 109 1HB MET 17 1HB MET 17 0.904 5.632 0.887 110 2HB MET 17 2HB MET 17 0.997 4.364 -0.325 111 1HG MET 17 1HG MET 17 -1.657 4.826 1.041 112 2HG MET 17 2HG MET 17 -1.071 6.037 -0.082 113 1HE MET 17 1HE MET 17 -3.175 5.803 -1.643 114 2HE MET 17 2HE MET 17 -1.587 6.117 -2.379 115 3HE MET 17 3HE MET 17 -2.704 4.967 -3.144 116 H ALA 18 H ALA 18 3.047 2.847 1.831 117 HA ALA 18 HA ALA 18 3.184 0.788 -0.052 118 1HB ALA 18 1HB ALA 18 4.700 0.775 2.586 119 2HB ALA 18 2HB ALA 18 5.233 0.183 1.000 120 3HB ALA 18 3HB ALA 18 5.074 1.914 1.282 121 H GLN 19 H GLN 19 1.886 0.696 3.227 122 HA GLN 19 HA GLN 19 1.685 -2.201 3.376 123 1HB GLN 19 1HB GLN 19 1.607 -0.019 5.175 124 2HB GLN 19 2HB GLN 19 -0.029 -0.648 5.229 125 1HG GLN 19 1HG GLN 19 2.306 -2.581 5.413 126 2HG GLN 19 2HG GLN 19 1.912 -1.573 6.797 127 1HE2 GLN 19 1HE2 GLN 19 -0.104 -1.911 7.948 128 2HE2 GLN 19 2HE2 GLN 19 -1.053 -3.360 7.548 129 H TYR 20 H TYR 20 -0.864 0.339 3.286 130 HA TYR 20 HA TYR 20 -3.040 -1.302 2.646 131 1HB TYR 20 1HB TYR 20 -2.380 1.580 2.505 132 2HB TYR 20 2HB TYR 20 -3.523 1.096 1.277 133 HD1 TYR 20 HD1 TYR 20 -5.392 -0.698 2.256 134 HD2 TYR 20 HD2 TYR 20 -3.412 2.460 4.438 135 HE1 TYR 20 HE1 TYR 20 -7.359 -0.500 3.776 136 HE2 TYR 20 HE2 TYR 20 -5.386 2.662 5.935 137 HH TYR 20 HH TYR 20 -7.746 2.176 5.963 138 H ALA 21 H ALA 21 -0.649 0.109 0.367 139 HA ALA 21 HA ALA 21 -1.847 -0.759 -2.058 140 1HB ALA 21 1HB ALA 21 0.493 -0.532 -2.925 141 2HB ALA 21 2HB ALA 21 -0.036 0.867 -1.967 142 3HB ALA 21 3HB ALA 21 1.065 -0.333 -1.253 143 H ALA 22 H ALA 22 0.528 -2.434 0.092 144 HA ALA 22 HA ALA 22 0.675 -4.845 -1.454 145 1HB ALA 22 1HB ALA 22 2.316 -5.229 0.024 146 2HB ALA 22 2HB ALA 22 1.841 -3.812 0.974 147 3HB ALA 22 3HB ALA 22 1.134 -5.383 1.337 148 H GLU 23 H GLU 23 -1.626 -3.683 0.935 149 HA GLU 23 HA GLU 23 -3.070 -6.174 1.233 150 1HB GLU 23 1HB GLU 23 -3.003 -3.832 2.631 151 2HB GLU 23 2HB GLU 23 -4.510 -3.606 1.733 152 1HG GLU 23 1HG GLU 23 -5.376 -5.738 2.582 153 2HG GLU 23 2HG GLU 23 -3.830 -6.101 3.353 154 H LEU 24 H LEU 24 -3.511 -3.275 -0.840 155 HA LEU 24 HA LEU 24 -5.914 -4.044 -2.049 156 1HB LEU 24 1HB LEU 24 -3.950 -1.990 -2.468 157 2HB LEU 24 2HB LEU 24 -4.225 -2.735 -4.025 158 1HD1 LEU 24 1HD1 LEU 24 -7.261 -3.417 -3.691 159 2HD1 LEU 24 2HD1 LEU 24 -7.888 -1.832 -4.165 160 3HD1 LEU 24 3HD1 LEU 24 -6.584 -2.583 -5.100 161 1HD2 LEU 24 1HD2 LEU 24 -6.859 -2.246 -1.299 162 2HD2 LEU 24 2HD2 LEU 24 -5.825 -0.806 -1.283 163 3HD2 LEU 24 3HD2 LEU 24 -7.436 -0.733 -2.020 164 1HG LEU 24 1HG LEU 24 -5.671 -0.823 -3.718 165 H ARG 25 H ARG 25 -2.621 -4.863 -3.173 166 HA ARG 25 HA ARG 25 -3.260 -6.474 -5.402 167 1HB ARG 25 1HB ARG 25 -1.003 -6.041 -4.942 168 2HB ARG 25 2HB ARG 25 -1.083 -6.670 -3.304 169 1HG ARG 25 1HG ARG 25 -1.613 -8.590 -5.590 170 2HG ARG 25 2HG ARG 25 0.040 -8.040 -5.310 171 1HD ARG 25 1HD ARG 25 -0.065 -8.753 -2.965 172 2HD ARG 25 2HD ARG 25 -1.711 -9.356 -3.194 173 HE ARG 25 HNE ARG 25 -0.445 -10.752 -5.104 174 1HH1 ARG 25 2HH2 ARG 25 0.323 -10.325 -1.750 175 2HH1 ARG 25 1HH2 ARG 25 1.168 -11.848 -1.592 176 1HH2 ARG 25 2HH1 ARG 25 0.723 -12.703 -4.942 177 2HH2 ARG 25 1HH1 ARG 25 1.313 -13.181 -3.383 178 H ARG 26 H ARG 26 -3.664 -7.305 -2.016 179 HA ARG 26 HA ARG 26 -4.354 -10.123 -2.549 180 1HB ARG 26 1HB ARG 26 -4.968 -8.794 0.097 181 2HB ARG 26 2HB ARG 26 -4.423 -10.437 -0.263 182 1HG ARG 26 1HG ARG 26 -2.200 -9.305 -1.017 183 2HG ARG 26 2HG ARG 26 -2.849 -7.868 -0.207 184 1HD ARG 26 1HD ARG 26 -2.687 -8.810 1.914 185 2HD ARG 26 2HD ARG 26 -2.676 -10.466 1.259 186 HE ARG 26 HNE ARG 26 -0.413 -8.706 0.535 187 1HH1 ARG 26 2HH2 ARG 26 -1.538 -11.101 2.747 188 2HH1 ARG 26 1HH2 ARG 26 0.033 -11.755 3.135 189 1HH2 ARG 26 2HH1 ARG 26 1.690 -9.582 0.985 190 2HH2 ARG 26 1HH1 ARG 26 1.812 -10.947 2.052 191 H TYR 27 H TYR 27 -5.991 -7.156 -1.535 192 HA TYR 27 HA TYR 27 -8.633 -8.047 -1.394 193 1HB TYR 27 1HB TYR 27 -7.705 -5.773 -0.753 194 2HB TYR 27 2HB TYR 27 -7.721 -5.358 -2.463 195 HD1 TYR 27 HD1 TYR 27 -10.100 -6.969 -0.015 196 HD2 TYR 27 HD2 TYR 27 -9.527 -3.991 -3.090 197 HE1 TYR 27 HE1 TYR 27 -12.483 -6.280 0.195 198 HE2 TYR 27 HE2 TYR 27 -11.902 -3.304 -2.866 199 HH TYR 27 HH TYR 27 -14.045 -4.244 -2.085 200 H ILE 28 H ILE 28 -6.897 -6.842 -4.285 201 HA ILE 28 HA ILE 28 -8.947 -7.025 -6.202 202 HB ILE 28 HB ILE 28 -5.963 -7.511 -6.456 203 1HG1 ILE 28 1HG1 ILE 28 -7.605 -5.036 -7.229 204 2HG1 ILE 28 2HG1 ILE 28 -6.818 -5.190 -5.691 205 1HG2 ILE 28 1HG2 ILE 28 -7.633 -6.647 -8.799 206 2HG2 ILE 28 2HG2 ILE 28 -6.047 -7.414 -8.787 207 3HG2 ILE 28 3HG2 ILE 28 -7.476 -8.383 -8.471 208 1HD1 ILE 28 1HD1 ILE 28 -5.351 -3.928 -7.122 209 2HD1 ILE 28 2HD1 ILE 28 -4.607 -5.520 -6.878 210 3HD1 ILE 28 3HD1 ILE 28 -5.439 -5.152 -8.402 211 H ASN 29 H ASN 29 -6.602 -9.620 -5.353 212 HA ASN 29 HA ASN 29 -7.747 -11.652 -7.001 213 1HB ASN 29 1HB ASN 29 -5.469 -11.636 -5.867 214 2HB ASN 29 2HB ASN 29 -6.286 -12.038 -4.351 215 1HD2 ASN 29 1HD2 ASN 29 -4.319 -13.792 -5.247 216 2HD2 ASN 29 2HD2 ASN 29 -5.162 -15.194 -5.912 217 H MET 30 H MET 30 -8.327 -10.820 -3.567 218 HA MET 30 HA MET 30 -10.475 -12.677 -3.082 219 1HB MET 30 1HB MET 30 -9.434 -10.152 -1.774 220 2HB MET 30 2HB MET 30 -10.915 -10.912 -1.202 221 1HG MET 30 1HG MET 30 -9.761 -12.980 -0.713 222 2HG MET 30 2HG MET 30 -8.278 -12.389 -1.470 223 1HE MET 30 1HE MET 30 -10.858 -10.610 0.930 224 2HE MET 30 2HE MET 30 -10.622 -12.163 1.763 225 3HE MET 30 3HE MET 30 -10.012 -10.653 2.481 226 H LEU 31 H LEU 31 -10.514 -9.915 -5.035 227 HA LEU 31 HA LEU 31 -13.486 -9.688 -4.955 228 1HB LEU 31 1HB LEU 31 -12.827 -7.536 -4.650 229 2HB LEU 31 2HB LEU 31 -11.232 -7.818 -5.294 230 1HD1 LEU 31 1HD1 LEU 31 -14.267 -7.092 -8.091 231 2HD1 LEU 31 2HD1 LEU 31 -14.661 -7.712 -6.488 232 3HD1 LEU 31 3HD1 LEU 31 -14.404 -5.971 -6.715 233 1HD2 LEU 31 1HD2 LEU 31 -12.120 -5.227 -7.587 234 2HD2 LEU 31 2HD2 LEU 31 -12.256 -5.250 -5.813 235 3HD2 LEU 31 3HD2 LEU 31 -10.822 -5.922 -6.604 236 1HG LEU 31 1HG LEU 31 -12.149 -7.694 -7.607 237 H THR 32 H THR 32 -11.093 -11.380 -6.547 238 HA THR 32 HA THR 32 -10.858 -12.379 -8.580 239 HB THR 32 HB THR 32 -13.882 -12.139 -8.772 240 HG1 THR 32 HG1 THR 32 -12.222 -13.539 -7.098 241 1HG2 THR 32 1HG2 THR 32 -12.151 -13.415 -10.603 242 2HG2 THR 32 2HG2 THR 32 -12.718 -14.719 -9.562 243 3HG2 THR 32 3HG2 THR 32 -13.888 -13.681 -10.392 244 H ARG 33 H ARG 33 -10.713 -9.440 -8.441 245 HA ARG 33 HA ARG 33 -12.095 -7.915 -10.185 246 1HB ARG 33 1HB ARG 33 -10.205 -7.180 -8.641 247 2HB ARG 33 2HB ARG 33 -9.120 -7.660 -9.937 248 1HG ARG 33 1HG ARG 33 -11.019 -6.023 -11.228 249 2HG ARG 33 2HG ARG 33 -10.798 -5.235 -9.675 250 1HD ARG 33 1HD ARG 33 -8.603 -4.626 -10.138 251 2HD ARG 33 2HD ARG 33 -8.294 -6.063 -11.110 252 HE ARG 33 HNE ARG 33 -9.071 -5.060 -13.002 253 1HH1 ARG 33 2HH2 ARG 33 -9.943 -2.943 -10.363 254 2HH1 ARG 33 1HH2 ARG 33 -10.515 -1.675 -11.406 255 1HH2 ARG 33 2HH1 ARG 33 -9.782 -3.403 -14.332 256 2HH2 ARG 33 1HH1 ARG 33 -10.401 -1.943 -13.619 257 HA PRO 34 HA PRO 34 -10.920 -10.204 -13.897 258 1HB PRO 34 1HB PRO 34 -13.117 -9.650 -15.484 259 2HB PRO 34 2HB PRO 34 -13.040 -10.888 -14.205 260 1HG PRO 34 1HG PRO 34 -14.350 -8.198 -14.122 261 2HG PRO 34 2HG PRO 34 -14.784 -9.710 -13.266 262 1HD PRO 34 1HD PRO 34 -13.374 -7.503 -12.189 263 2HD PRO 34 2HD PRO 34 -13.517 -9.123 -11.464 264 H ARG 35 H ARG 35 -9.166 -8.731 -14.023 265 HA ARG 35 HA ARG 35 -9.424 -6.464 -15.922 266 1HB ARG 35 1HB ARG 35 -7.963 -6.625 -13.668 267 2HB ARG 35 2HB ARG 35 -6.781 -7.333 -14.771 268 1HG ARG 35 1HG ARG 35 -7.421 -5.224 -16.290 269 2HG ARG 35 2HG ARG 35 -8.013 -4.556 -14.783 270 1HD ARG 35 1HD ARG 35 -5.935 -4.062 -14.072 271 2HD ARG 35 2HD ARG 35 -5.325 -5.685 -14.441 272 HE ARG 35 HNE ARG 35 -5.618 -4.476 -16.920 273 1HH1 ARG 35 2HH2 ARG 35 -3.695 -3.843 -14.101 274 2HH1 ARG 35 1HH2 ARG 35 -2.385 -3.107 -14.997 275 1HH2 ARG 35 2HH1 ARG 35 -3.997 -3.468 -18.059 276 2HH2 ARG 35 1HH1 ARG 35 -2.593 -2.872 -17.237 277 H TYR 36 H TYR 36 -8.381 -9.765 -16.017 278 HA TYR 36 HA TYR 36 -7.221 -9.447 -18.735 279 1HB TYR 36 1HB TYR 36 -5.564 -11.127 -18.136 280 2HB TYR 36 2HB TYR 36 -5.447 -9.752 -17.058 281 HD1 TYR 36 HD1 TYR 36 -6.073 -9.948 -14.659 282 HD2 TYR 36 HD2 TYR 36 -6.315 -13.326 -17.327 283 HE1 TYR 36 HE1 TYR 36 -6.232 -11.469 -12.708 284 HE2 TYR 36 HE2 TYR 36 -6.451 -14.860 -15.357 285 HH TYR 36 HH TYR 36 -6.559 -13.661 -12.020 286 1HN NH2 37 1HN NH2 37 -7.442 -11.497 -20.108 287 2HN NH2 37 2HN NH2 37 -8.804 -12.524 -19.670 Start of MODEL 8 1 1H ALA 1 1H ALA 1 7.707 10.696 12.464 2 2H ALA 1 2H ALA 1 9.026 10.033 13.192 3 3H ALA 1 3H ALA 1 9.221 10.935 11.831 4 HA ALA 1 HA ALA 1 7.970 9.353 10.552 5 1HB ALA 1 1HB ALA 1 10.097 8.819 10.081 6 2HB ALA 1 2HB ALA 1 10.609 8.753 11.776 7 3HB ALA 1 3HB ALA 1 9.766 7.372 11.039 8 HA PRO 2 HA PRO 2 6.671 5.715 13.221 9 1HB PRO 2 1HB PRO 2 7.284 5.548 15.921 10 2HB PRO 2 2HB PRO 2 8.259 4.838 14.607 11 1HG PRO 2 1HG PRO 2 8.804 7.281 16.235 12 2HG PRO 2 2HG PRO 2 9.948 6.194 15.395 13 1HD PRO 2 1HD PRO 2 9.018 8.726 14.519 14 2HD PRO 2 2HD PRO 2 9.959 7.540 13.567 15 H LEU 3 H LEU 3 6.847 8.649 15.253 16 HA LEU 3 HA LEU 3 4.004 8.344 15.995 17 1HB LEU 3 1HB LEU 3 6.065 8.771 17.615 18 2HB LEU 3 2HB LEU 3 5.812 10.456 17.195 19 1HD1 LEU 3 1HD1 LEU 3 4.912 10.175 20.211 20 2HD1 LEU 3 2HD1 LEU 3 3.849 8.757 20.253 21 3HD1 LEU 3 3HD1 LEU 3 5.512 8.589 19.694 22 1HD2 LEU 3 1HD2 LEU 3 4.132 11.701 18.434 23 2HD2 LEU 3 2HD2 LEU 3 2.954 11.045 17.280 24 3HD2 LEU 3 3HD2 LEU 3 2.656 10.902 19.016 25 1HG LEU 3 1HG LEU 3 3.438 8.757 18.025 26 H GLU 4 H GLU 4 2.756 9.157 14.544 27 HA GLU 4 HA GLU 4 1.649 10.522 13.193 28 1HB GLU 4 1HB GLU 4 2.641 12.256 15.124 29 2HB GLU 4 2HB GLU 4 3.179 13.022 13.647 30 1HG GLU 4 1HG GLU 4 1.108 13.806 13.231 31 2HG GLU 4 2HG GLU 4 0.366 12.219 13.405 32 HA PRO 5 HA PRO 5 4.076 10.560 9.496 33 1HB PRO 5 1HB PRO 5 2.538 12.112 7.773 34 2HB PRO 5 2HB PRO 5 2.235 10.400 8.180 35 1HG PRO 5 1HG PRO 5 0.770 12.819 9.105 36 2HG PRO 5 2HG PRO 5 0.220 11.120 9.005 37 1HD PRO 5 1HD PRO 5 1.116 12.554 11.296 38 2HD PRO 5 2HD PRO 5 0.713 10.811 11.213 39 H GLU 6 H GLU 6 5.697 11.723 8.554 40 HA GLU 6 HA GLU 6 6.164 14.486 9.526 41 1HB GLU 6 1HB GLU 6 8.469 14.110 8.682 42 2HB GLU 6 2HB GLU 6 7.980 13.108 10.041 43 1HG GLU 6 1HG GLU 6 7.861 11.138 8.767 44 2HG GLU 6 2HG GLU 6 7.797 11.976 7.229 45 H TYR 7 H TYR 7 4.683 15.565 8.207 46 HA TYR 7 HA TYR 7 5.350 15.650 5.298 47 1HB TYR 7 1HB TYR 7 3.087 16.275 4.875 48 2HB TYR 7 2HB TYR 7 3.163 14.746 5.729 49 HD1 TYR 7 HD1 TYR 7 1.847 18.112 5.748 50 HD2 TYR 7 HD2 TYR 7 2.640 14.698 8.243 51 HE1 TYR 7 HE1 TYR 7 0.380 19.067 7.528 52 HE2 TYR 7 HE2 TYR 7 1.213 15.649 10.032 53 HH TYR 7 HH TYR 7 -0.518 17.263 10.392 54 HA PRO 8 HA PRO 8 6.568 19.806 6.826 55 1HB PRO 8 1HB PRO 8 8.810 20.124 5.248 56 2HB PRO 8 2HB PRO 8 8.790 19.351 6.856 57 1HG PRO 8 1HG PRO 8 8.989 18.059 4.167 58 2HG PRO 8 2HG PRO 8 9.612 17.506 5.750 59 1HD PRO 8 1HD PRO 8 7.242 16.635 4.438 60 2HD PRO 8 2HD PRO 8 7.734 16.281 6.119 61 H GLY 9 H GLY 9 5.314 18.513 4.025 62 1HA GLY 9 1HA GLY 9 4.079 20.904 3.177 63 2HA GLY 9 2HA GLY 9 5.404 20.530 2.058 64 H ASP 10 H ASP 10 4.912 19.183 0.371 65 HA ASP 10 HA ASP 10 2.554 17.406 0.515 66 1HB ASP 10 1HB ASP 10 2.423 18.068 -1.983 67 2HB ASP 10 2HB ASP 10 1.790 19.128 -0.741 68 H ASN 11 H ASN 11 3.896 15.669 1.082 69 HA ASN 11 HA ASN 11 4.930 14.143 -1.134 70 1HB ASN 11 1HB ASN 11 7.277 14.017 -0.429 71 2HB ASN 11 2HB ASN 11 6.848 15.627 -0.965 72 1HD2 ASN 11 1HD2 ASN 11 8.471 13.947 1.459 73 2HD2 ASN 11 2HD2 ASN 11 8.450 15.258 2.632 74 H ALA 12 H ALA 12 3.302 12.758 -0.194 75 HA ALA 12 HA ALA 12 4.044 11.408 2.354 76 1HB ALA 12 1HB ALA 12 1.785 11.670 2.451 77 2HB ALA 12 2HB ALA 12 1.549 11.561 0.692 78 3HB ALA 12 3HB ALA 12 1.858 10.094 1.647 79 H THR 13 H THR 13 6.045 10.730 1.536 80 HA THR 13 HA THR 13 6.606 9.106 -0.659 81 HB THR 13 HB THR 13 8.457 8.182 0.802 82 HG1 THR 13 HG1 THR 13 8.413 8.583 2.928 83 1HG2 THR 13 1HG2 THR 13 8.631 10.419 -0.423 84 2HG2 THR 13 2HG2 THR 13 8.185 11.200 1.113 85 3HG2 THR 13 3HG2 THR 13 9.672 10.242 1.003 86 HA PRO 14 HA PRO 14 4.513 5.306 0.240 87 1HB PRO 14 1HB PRO 14 5.937 3.462 -1.235 88 2HB PRO 14 2HB PRO 14 4.870 4.708 -1.917 89 1HG PRO 14 1HG PRO 14 7.864 4.682 -1.797 90 2HG PRO 14 2HG PRO 14 6.777 5.376 -3.036 91 1HD PRO 14 1HD PRO 14 8.067 6.775 -0.942 92 2HD PRO 14 2HD PRO 14 6.738 7.392 -1.963 93 H GLU 15 H GLU 15 5.808 6.058 2.414 94 HA GLU 15 HA GLU 15 7.343 3.757 3.511 95 1HB GLU 15 1HB GLU 15 7.949 5.207 5.288 96 2HB GLU 15 2HB GLU 15 8.171 6.083 3.785 97 1HG GLU 15 1HG GLU 15 6.950 7.774 4.603 98 2HG GLU 15 2HG GLU 15 5.530 6.756 4.606 99 H GLN 16 H GLN 16 4.209 5.098 3.506 100 HA GLN 16 HA GLN 16 3.281 3.194 5.621 101 1HB GLN 16 1HB GLN 16 3.198 5.807 6.055 102 2HB GLN 16 2HB GLN 16 1.817 5.770 4.964 103 1HG GLN 16 1HG GLN 16 0.915 5.530 7.158 104 2HG GLN 16 2HG GLN 16 0.842 3.910 6.460 105 1HE2 GLN 16 1HE2 GLN 16 2.750 6.026 8.672 106 2HE2 GLN 16 2HE2 GLN 16 3.502 4.669 9.487 107 H MET 17 H MET 17 2.183 4.998 2.692 108 HA MET 17 HA MET 17 -0.090 3.406 2.187 109 1HB MET 17 1HB MET 17 1.264 5.554 0.884 110 2HB MET 17 2HB MET 17 1.172 4.256 -0.307 111 1HG MET 17 1HG MET 17 -1.173 5.362 1.287 112 2HG MET 17 2HG MET 17 -0.778 5.757 -0.389 113 1HE MET 17 1HE MET 17 -2.940 5.153 -1.545 114 2HE MET 17 2HE MET 17 -3.917 3.715 -1.178 115 3HE MET 17 3HE MET 17 -3.674 4.963 0.068 116 H ALA 18 H ALA 18 3.290 2.621 1.660 117 HA ALA 18 HA ALA 18 3.102 0.515 -0.203 118 1HB ALA 18 1HB ALA 18 4.917 0.924 2.217 119 2HB ALA 18 2HB ALA 18 5.179 -0.296 0.950 120 3HB ALA 18 3HB ALA 18 5.214 1.421 0.533 121 H GLN 19 H GLN 19 2.074 0.584 3.189 122 HA GLN 19 HA GLN 19 1.728 -2.313 3.404 123 1HB GLN 19 1HB GLN 19 1.645 0.015 5.157 124 2HB GLN 19 2HB GLN 19 0.162 -0.889 5.357 125 1HG GLN 19 1HG GLN 19 2.691 -2.520 5.327 126 2HG GLN 19 2HG GLN 19 2.512 -1.387 6.656 127 1HE2 GLN 19 1HE2 GLN 19 0.586 -1.525 8.045 128 2HE2 GLN 19 2HE2 GLN 19 -0.194 -3.097 8.204 129 H TYR 20 H TYR 20 -0.578 0.443 3.229 130 HA TYR 20 HA TYR 20 -2.943 -1.088 2.837 131 1HB TYR 20 1HB TYR 20 -2.068 1.745 2.443 132 2HB TYR 20 2HB TYR 20 -3.441 1.240 1.486 133 HD1 TYR 20 HD1 TYR 20 -5.553 1.550 2.346 134 HD2 TYR 20 HD2 TYR 20 -2.268 0.953 5.083 135 HE1 TYR 20 HE1 TYR 20 -7.082 1.934 4.261 136 HE2 TYR 20 HE2 TYR 20 -3.822 1.332 7.004 137 HH TYR 20 HH TYR 20 -7.227 1.407 6.676 138 H ALA 21 H ALA 21 -0.663 0.225 0.396 139 HA ALA 21 HA ALA 21 -2.047 -0.640 -1.935 140 1HB ALA 21 1HB ALA 21 0.897 -0.143 -1.315 141 2HB ALA 21 2HB ALA 21 0.290 -0.499 -2.943 142 3HB ALA 21 3HB ALA 21 -0.261 0.962 -2.091 143 H ALA 22 H ALA 22 0.474 -2.323 0.046 144 HA ALA 22 HA ALA 22 0.467 -4.745 -1.467 145 1HB ALA 22 1HB ALA 22 2.261 -4.198 0.099 146 2HB ALA 22 2HB ALA 22 1.124 -4.212 1.461 147 3HB ALA 22 3HB ALA 22 1.477 -5.714 0.593 148 H GLU 23 H GLU 23 -1.888 -3.454 0.785 149 HA GLU 23 HA GLU 23 -3.257 -5.969 1.254 150 1HB GLU 23 1HB GLU 23 -3.329 -3.547 2.548 151 2HB GLU 23 2HB GLU 23 -4.783 -3.430 1.550 152 1HG GLU 23 1HG GLU 23 -5.198 -5.917 2.432 153 2HG GLU 23 2HG GLU 23 -4.059 -5.441 3.689 154 H LEU 24 H LEU 24 -3.885 -3.091 -0.829 155 HA LEU 24 HA LEU 24 -6.228 -4.014 -2.077 156 1HB LEU 24 1HB LEU 24 -4.247 -1.919 -2.628 157 2HB LEU 24 2HB LEU 24 -4.742 -2.705 -4.116 158 1HD1 LEU 24 1HD1 LEU 24 -6.574 -1.719 -0.959 159 2HD1 LEU 24 2HD1 LEU 24 -5.765 -0.276 -1.605 160 3HD1 LEU 24 3HD1 LEU 24 -7.527 -0.478 -1.782 161 1HD2 LEU 24 1HD2 LEU 24 -5.372 -0.625 -4.724 162 2HD2 LEU 24 2HD2 LEU 24 -7.066 -1.042 -5.031 163 3HD2 LEU 24 3HD2 LEU 24 -6.662 0.284 -3.927 164 1HG LEU 24 1HG LEU 24 -7.189 -2.397 -3.268 165 H ARG 25 H ARG 25 -2.878 -4.707 -3.024 166 HA ARG 25 HA ARG 25 -3.295 -6.301 -5.328 167 1HB ARG 25 1HB ARG 25 -1.060 -5.806 -4.655 168 2HB ARG 25 2HB ARG 25 -1.295 -6.506 -3.046 169 1HG ARG 25 1HG ARG 25 -1.490 -8.758 -3.999 170 2HG ARG 25 2HG ARG 25 -1.348 -8.113 -5.637 171 1HD ARG 25 1HD ARG 25 0.898 -8.226 -5.514 172 2HD ARG 25 2HD ARG 25 0.916 -7.209 -4.075 173 HE ARG 25 HNE ARG 25 1.261 -9.057 -2.776 174 1HH1 ARG 25 2HH2 ARG 25 0.047 -10.249 -5.832 175 2HH1 ARG 25 1HH2 ARG 25 0.197 -11.928 -5.378 176 1HH2 ARG 25 2HH1 ARG 25 1.473 -11.221 -2.241 177 2HH2 ARG 25 1HH1 ARG 25 0.961 -12.459 -3.357 178 H ARG 26 H ARG 26 -3.777 -7.205 -1.948 179 HA ARG 26 HA ARG 26 -4.335 -10.036 -2.549 180 1HB ARG 26 1HB ARG 26 -5.092 -8.799 0.098 181 2HB ARG 26 2HB ARG 26 -4.437 -10.391 -0.273 182 1HG ARG 26 1HG ARG 26 -2.266 -8.962 -0.943 183 2HG ARG 26 2HG ARG 26 -3.070 -7.741 0.035 184 1HD ARG 26 1HD ARG 26 -2.248 -8.614 1.888 185 2HD ARG 26 2HD ARG 26 -3.095 -10.130 1.591 186 HE ARG 26 HNE ARG 26 -0.278 -9.528 1.152 187 1HH1 ARG 26 2HH2 ARG 26 -2.828 -11.612 0.059 188 2HH1 ARG 26 1HH2 ARG 26 -1.770 -12.863 -0.546 189 1HH2 ARG 26 2HH1 ARG 26 1.107 -11.179 0.499 190 2HH2 ARG 26 1HH1 ARG 26 0.464 -12.641 -0.213 191 H TYR 27 H TYR 27 -6.093 -7.150 -1.511 192 HA TYR 27 HA TYR 27 -8.706 -8.114 -1.430 193 1HB TYR 27 1HB TYR 27 -7.648 -5.738 -0.937 194 2HB TYR 27 2HB TYR 27 -8.117 -5.397 -2.596 195 HD1 TYR 27 HD1 TYR 27 -9.545 -6.977 0.520 196 HD2 TYR 27 HD2 TYR 27 -10.239 -4.393 -2.867 197 HE1 TYR 27 HE1 TYR 27 -11.822 -6.475 1.374 198 HE2 TYR 27 HE2 TYR 27 -12.510 -3.854 -1.977 199 HH TYR 27 HH TYR 27 -13.476 -4.512 1.171 200 H ILE 28 H ILE 28 -6.903 -6.947 -4.285 201 HA ILE 28 HA ILE 28 -8.882 -7.250 -6.269 202 HB ILE 28 HB ILE 28 -5.865 -7.390 -6.243 203 1HG1 ILE 28 1HG1 ILE 28 -7.720 -5.505 -7.740 204 2HG1 ILE 28 2HG1 ILE 28 -7.287 -5.234 -6.054 205 1HG2 ILE 28 1HG2 ILE 28 -7.664 -8.125 -8.546 206 2HG2 ILE 28 2HG2 ILE 28 -6.109 -7.335 -8.850 207 3HG2 ILE 28 3HG2 ILE 28 -6.154 -8.885 -8.017 208 1HD1 ILE 28 1HD1 ILE 28 -5.220 -5.458 -8.287 209 2HD1 ILE 28 2HD1 ILE 28 -5.840 -3.950 -7.605 210 3HD1 ILE 28 3HD1 ILE 28 -4.923 -5.073 -6.583 211 H ASN 29 H ASN 29 -6.467 -9.760 -5.313 212 HA ASN 29 HA ASN 29 -7.571 -11.822 -6.971 213 1HB ASN 29 1HB ASN 29 -5.288 -11.688 -5.783 214 2HB ASN 29 2HB ASN 29 -6.119 -12.217 -4.320 215 1HD2 ASN 29 1HD2 ASN 29 -4.037 -13.462 -6.408 216 2HD2 ASN 29 2HD2 ASN 29 -4.799 -15.055 -6.560 217 H MET 30 H MET 30 -8.325 -10.731 -3.694 218 HA MET 30 HA MET 30 -10.369 -12.722 -3.128 219 1HB MET 30 1HB MET 30 -9.303 -10.197 -1.866 220 2HB MET 30 2HB MET 30 -10.830 -10.841 -1.290 221 1HG MET 30 1HG MET 30 -8.665 -12.864 -1.626 222 2HG MET 30 2HG MET 30 -8.347 -11.637 -0.407 223 1HE MET 30 1HE MET 30 -10.037 -10.796 1.144 224 2HE MET 30 2HE MET 30 -11.115 -11.834 2.100 225 3HE MET 30 3HE MET 30 -9.348 -12.028 2.222 226 H LEU 31 H LEU 31 -10.455 -10.000 -5.164 227 HA LEU 31 HA LEU 31 -13.421 -9.889 -5.005 228 1HB LEU 31 1HB LEU 31 -11.683 -7.818 -4.706 229 2HB LEU 31 2HB LEU 31 -11.826 -7.763 -6.434 230 1HD1 LEU 31 1HD1 LEU 31 -13.104 -6.899 -3.279 231 2HD1 LEU 31 2HD1 LEU 31 -13.004 -5.505 -4.363 232 3HD1 LEU 31 3HD1 LEU 31 -14.588 -6.106 -3.806 233 1HD2 LEU 31 1HD2 LEU 31 -15.192 -6.658 -6.688 234 2HD2 LEU 31 2HD2 LEU 31 -13.855 -5.505 -6.492 235 3HD2 LEU 31 3HD2 LEU 31 -13.644 -6.974 -7.464 236 1HG LEU 31 1HG LEU 31 -14.453 -8.064 -5.104 237 H THR 32 H THR 32 -11.116 -11.436 -6.686 238 HA THR 32 HA THR 32 -10.835 -12.317 -8.749 239 HB THR 32 HB THR 32 -13.867 -12.199 -8.889 240 HG1 THR 32 HG1 THR 32 -13.685 -14.159 -7.743 241 1HG2 THR 32 1HG2 THR 32 -11.828 -14.216 -9.950 242 2HG2 THR 32 2HG2 THR 32 -13.583 -14.495 -9.882 243 3HG2 THR 32 3HG2 THR 32 -12.944 -13.229 -10.925 244 H ARG 33 H ARG 33 -10.873 -9.374 -8.535 245 HA ARG 33 HA ARG 33 -11.488 -8.630 -11.370 246 1HB ARG 33 1HB ARG 33 -13.107 -7.709 -9.699 247 2HB ARG 33 2HB ARG 33 -11.777 -6.788 -8.994 248 1HG ARG 33 1HG ARG 33 -11.568 -6.292 -11.797 249 2HG ARG 33 2HG ARG 33 -13.300 -6.363 -11.505 250 1HD ARG 33 1HD ARG 33 -12.530 -4.079 -11.303 251 2HD ARG 33 2HD ARG 33 -13.029 -4.665 -9.701 252 HE ARG 33 HNE ARG 33 -10.199 -5.100 -10.192 253 1HH1 ARG 33 2HH2 ARG 33 -12.493 -2.811 -8.955 254 2HH1 ARG 33 1HH2 ARG 33 -11.311 -1.909 -8.032 255 1HH2 ARG 33 2HH1 ARG 33 -8.677 -3.898 -9.114 256 2HH2 ARG 33 1HH1 ARG 33 -9.153 -2.548 -8.117 257 HA PRO 34 HA PRO 34 -7.004 -7.950 -10.677 258 1HB PRO 34 1HB PRO 34 -6.226 -8.496 -13.275 259 2HB PRO 34 2HB PRO 34 -6.339 -9.673 -11.938 260 1HG PRO 34 1HG PRO 34 -8.187 -9.297 -14.241 261 2HG PRO 34 2HG PRO 34 -7.881 -10.754 -13.248 262 1HD PRO 34 1HD PRO 34 -10.066 -8.948 -13.045 263 2HD PRO 34 2HD PRO 34 -9.658 -10.258 -11.901 264 H ARG 35 H ARG 35 -5.558 -6.372 -11.598 265 HA ARG 35 HA ARG 35 -6.740 -3.823 -12.089 266 1HB ARG 35 1HB ARG 35 -4.485 -3.023 -12.476 267 2HB ARG 35 2HB ARG 35 -4.499 -4.143 -11.113 268 1HG ARG 35 1HG ARG 35 -3.872 -5.941 -12.975 269 2HG ARG 35 2HG ARG 35 -3.368 -4.530 -13.902 270 1HD ARG 35 1HD ARG 35 -1.716 -3.930 -12.271 271 2HD ARG 35 2HD ARG 35 -2.385 -5.029 -11.063 272 HE ARG 35 HNE ARG 35 -0.534 -5.689 -13.180 273 1HH1 ARG 35 2HH2 ARG 35 -2.918 -7.071 -11.050 274 2HH1 ARG 35 1HH2 ARG 35 -2.434 -8.724 -11.343 275 1HH2 ARG 35 2HH1 ARG 35 0.108 -7.845 -13.527 276 2HH2 ARG 35 1HH1 ARG 35 -0.815 -9.128 -12.799 277 H TYR 36 H TYR 36 -7.553 -2.942 -13.834 278 HA TYR 36 HA TYR 36 -7.910 -4.387 -16.235 279 1HB TYR 36 1HB TYR 36 -9.288 -2.479 -15.067 280 2HB TYR 36 2HB TYR 36 -8.278 -1.391 -16.000 281 HD1 TYR 36 HD1 TYR 36 -10.389 -4.486 -16.351 282 HD2 TYR 36 HD2 TYR 36 -9.053 -0.811 -18.171 283 HE1 TYR 36 HE1 TYR 36 -11.968 -4.855 -18.245 284 HE2 TYR 36 HE2 TYR 36 -10.655 -1.180 -20.064 285 HH TYR 36 HH TYR 36 -12.052 -3.986 -20.843 286 1HN NH2 37 1HN NH2 37 -6.127 -4.918 -17.544 287 2HN NH2 37 2HN NH2 37 -5.015 -3.652 -18.095 Start of MODEL 9 1 1H ALA 1 1H ALA 1 7.707 10.696 12.464 2 2H ALA 1 2H ALA 1 9.026 10.033 13.192 3 3H ALA 1 3H ALA 1 9.221 10.935 11.831 4 HA ALA 1 HA ALA 1 7.970 9.353 10.552 5 1HB ALA 1 1HB ALA 1 10.097 8.819 10.081 6 2HB ALA 1 2HB ALA 1 10.609 8.753 11.776 7 3HB ALA 1 3HB ALA 1 9.766 7.372 11.039 8 HA PRO 2 HA PRO 2 6.671 5.715 13.221 9 1HB PRO 2 1HB PRO 2 7.284 5.548 15.921 10 2HB PRO 2 2HB PRO 2 8.259 4.838 14.607 11 1HG PRO 2 1HG PRO 2 8.804 7.281 16.235 12 2HG PRO 2 2HG PRO 2 9.948 6.194 15.395 13 1HD PRO 2 1HD PRO 2 9.018 8.726 14.519 14 2HD PRO 2 2HD PRO 2 9.959 7.540 13.567 15 H LEU 3 H LEU 3 6.847 8.649 15.253 16 HA LEU 3 HA LEU 3 4.004 8.344 15.995 17 1HB LEU 3 1HB LEU 3 6.065 8.771 17.615 18 2HB LEU 3 2HB LEU 3 5.812 10.456 17.195 19 1HD1 LEU 3 1HD1 LEU 3 4.912 10.175 20.211 20 2HD1 LEU 3 2HD1 LEU 3 3.849 8.757 20.253 21 3HD1 LEU 3 3HD1 LEU 3 5.512 8.589 19.694 22 1HD2 LEU 3 1HD2 LEU 3 4.132 11.701 18.434 23 2HD2 LEU 3 2HD2 LEU 3 2.954 11.045 17.280 24 3HD2 LEU 3 3HD2 LEU 3 2.656 10.902 19.016 25 1HG LEU 3 1HG LEU 3 3.438 8.757 18.025 26 H GLU 4 H GLU 4 2.756 9.157 14.544 27 HA GLU 4 HA GLU 4 1.649 10.522 13.193 28 1HB GLU 4 1HB GLU 4 2.641 12.256 15.124 29 2HB GLU 4 2HB GLU 4 3.179 13.022 13.647 30 1HG GLU 4 1HG GLU 4 1.108 13.806 13.231 31 2HG GLU 4 2HG GLU 4 0.366 12.219 13.405 32 HA PRO 5 HA PRO 5 4.076 10.560 9.496 33 1HB PRO 5 1HB PRO 5 2.538 12.112 7.773 34 2HB PRO 5 2HB PRO 5 2.235 10.400 8.180 35 1HG PRO 5 1HG PRO 5 0.770 12.819 9.105 36 2HG PRO 5 2HG PRO 5 0.220 11.120 9.005 37 1HD PRO 5 1HD PRO 5 1.116 12.554 11.296 38 2HD PRO 5 2HD PRO 5 0.713 10.811 11.213 39 H GLU 6 H GLU 6 5.697 11.723 8.554 40 HA GLU 6 HA GLU 6 6.164 14.486 9.526 41 1HB GLU 6 1HB GLU 6 8.469 14.110 8.682 42 2HB GLU 6 2HB GLU 6 7.980 13.108 10.041 43 1HG GLU 6 1HG GLU 6 7.861 11.138 8.767 44 2HG GLU 6 2HG GLU 6 7.797 11.976 7.229 45 H TYR 7 H TYR 7 4.683 15.565 8.207 46 HA TYR 7 HA TYR 7 5.350 15.650 5.298 47 1HB TYR 7 1HB TYR 7 3.087 16.275 4.875 48 2HB TYR 7 2HB TYR 7 3.163 14.746 5.729 49 HD1 TYR 7 HD1 TYR 7 1.847 18.112 5.748 50 HD2 TYR 7 HD2 TYR 7 2.640 14.698 8.243 51 HE1 TYR 7 HE1 TYR 7 0.380 19.067 7.528 52 HE2 TYR 7 HE2 TYR 7 1.213 15.649 10.032 53 HH TYR 7 HH TYR 7 -0.518 17.263 10.392 54 HA PRO 8 HA PRO 8 6.568 19.806 6.826 55 1HB PRO 8 1HB PRO 8 8.810 20.124 5.248 56 2HB PRO 8 2HB PRO 8 8.790 19.351 6.856 57 1HG PRO 8 1HG PRO 8 8.989 18.059 4.167 58 2HG PRO 8 2HG PRO 8 9.612 17.506 5.750 59 1HD PRO 8 1HD PRO 8 7.242 16.635 4.438 60 2HD PRO 8 2HD PRO 8 7.734 16.281 6.119 61 H GLY 9 H GLY 9 5.314 18.513 4.025 62 1HA GLY 9 1HA GLY 9 4.079 20.904 3.177 63 2HA GLY 9 2HA GLY 9 5.404 20.530 2.058 64 H ASP 10 H ASP 10 4.912 19.183 0.371 65 HA ASP 10 HA ASP 10 2.554 17.406 0.515 66 1HB ASP 10 1HB ASP 10 2.423 18.068 -1.983 67 2HB ASP 10 2HB ASP 10 1.790 19.128 -0.741 68 H ASN 11 H ASN 11 3.896 15.669 1.082 69 HA ASN 11 HA ASN 11 4.930 14.143 -1.134 70 1HB ASN 11 1HB ASN 11 7.277 14.017 -0.429 71 2HB ASN 11 2HB ASN 11 6.848 15.627 -0.965 72 1HD2 ASN 11 1HD2 ASN 11 8.471 13.947 1.459 73 2HD2 ASN 11 2HD2 ASN 11 8.450 15.258 2.632 74 H ALA 12 H ALA 12 3.302 12.758 -0.194 75 HA ALA 12 HA ALA 12 4.044 11.408 2.354 76 1HB ALA 12 1HB ALA 12 1.785 11.670 2.451 77 2HB ALA 12 2HB ALA 12 1.549 11.561 0.692 78 3HB ALA 12 3HB ALA 12 1.858 10.094 1.647 79 H THR 13 H THR 13 6.045 10.730 1.536 80 HA THR 13 HA THR 13 6.606 9.106 -0.659 81 HB THR 13 HB THR 13 8.457 8.182 0.802 82 HG1 THR 13 HG1 THR 13 8.413 8.583 2.928 83 1HG2 THR 13 1HG2 THR 13 8.631 10.419 -0.423 84 2HG2 THR 13 2HG2 THR 13 8.185 11.200 1.113 85 3HG2 THR 13 3HG2 THR 13 9.672 10.242 1.003 86 HA PRO 14 HA PRO 14 4.513 5.306 0.240 87 1HB PRO 14 1HB PRO 14 5.937 3.462 -1.235 88 2HB PRO 14 2HB PRO 14 4.870 4.708 -1.917 89 1HG PRO 14 1HG PRO 14 7.864 4.682 -1.797 90 2HG PRO 14 2HG PRO 14 6.777 5.376 -3.036 91 1HD PRO 14 1HD PRO 14 8.067 6.775 -0.942 92 2HD PRO 14 2HD PRO 14 6.738 7.392 -1.963 93 H GLU 15 H GLU 15 5.808 6.058 2.414 94 HA GLU 15 HA GLU 15 7.343 3.757 3.511 95 1HB GLU 15 1HB GLU 15 7.949 5.207 5.288 96 2HB GLU 15 2HB GLU 15 8.171 6.083 3.785 97 1HG GLU 15 1HG GLU 15 6.950 7.774 4.603 98 2HG GLU 15 2HG GLU 15 5.530 6.756 4.606 99 H GLN 16 H GLN 16 4.209 5.098 3.506 100 HA GLN 16 HA GLN 16 3.281 3.194 5.621 101 1HB GLN 16 1HB GLN 16 3.198 5.807 6.055 102 2HB GLN 16 2HB GLN 16 1.817 5.770 4.964 103 1HG GLN 16 1HG GLN 16 0.915 5.530 7.158 104 2HG GLN 16 2HG GLN 16 0.842 3.910 6.460 105 1HE2 GLN 16 1HE2 GLN 16 2.750 6.026 8.672 106 2HE2 GLN 16 2HE2 GLN 16 3.502 4.669 9.487 107 H MET 17 H MET 17 2.183 4.998 2.692 108 HA MET 17 HA MET 17 -0.090 3.406 2.187 109 1HB MET 17 1HB MET 17 1.264 5.554 0.884 110 2HB MET 17 2HB MET 17 1.172 4.256 -0.307 111 1HG MET 17 1HG MET 17 -1.173 5.362 1.287 112 2HG MET 17 2HG MET 17 -0.778 5.757 -0.389 113 1HE MET 17 1HE MET 17 -2.940 5.153 -1.545 114 2HE MET 17 2HE MET 17 -3.917 3.715 -1.178 115 3HE MET 17 3HE MET 17 -3.674 4.963 0.068 116 H ALA 18 H ALA 18 3.290 2.621 1.660 117 HA ALA 18 HA ALA 18 3.102 0.515 -0.203 118 1HB ALA 18 1HB ALA 18 4.917 0.924 2.217 119 2HB ALA 18 2HB ALA 18 5.179 -0.296 0.950 120 3HB ALA 18 3HB ALA 18 5.214 1.421 0.533 121 H GLN 19 H GLN 19 2.074 0.584 3.189 122 HA GLN 19 HA GLN 19 1.728 -2.313 3.404 123 1HB GLN 19 1HB GLN 19 1.645 0.015 5.157 124 2HB GLN 19 2HB GLN 19 0.162 -0.889 5.357 125 1HG GLN 19 1HG GLN 19 2.691 -2.520 5.327 126 2HG GLN 19 2HG GLN 19 2.512 -1.387 6.656 127 1HE2 GLN 19 1HE2 GLN 19 0.586 -1.525 8.045 128 2HE2 GLN 19 2HE2 GLN 19 -0.194 -3.097 8.204 129 H TYR 20 H TYR 20 -0.578 0.443 3.229 130 HA TYR 20 HA TYR 20 -2.943 -1.088 2.837 131 1HB TYR 20 1HB TYR 20 -2.068 1.745 2.443 132 2HB TYR 20 2HB TYR 20 -3.441 1.240 1.486 133 HD1 TYR 20 HD1 TYR 20 -5.553 1.550 2.346 134 HD2 TYR 20 HD2 TYR 20 -2.268 0.953 5.083 135 HE1 TYR 20 HE1 TYR 20 -7.082 1.934 4.261 136 HE2 TYR 20 HE2 TYR 20 -3.822 1.332 7.004 137 HH TYR 20 HH TYR 20 -7.227 1.407 6.676 138 H ALA 21 H ALA 21 -0.663 0.225 0.396 139 HA ALA 21 HA ALA 21 -2.047 -0.640 -1.935 140 1HB ALA 21 1HB ALA 21 0.897 -0.143 -1.315 141 2HB ALA 21 2HB ALA 21 0.290 -0.499 -2.943 142 3HB ALA 21 3HB ALA 21 -0.261 0.962 -2.091 143 H ALA 22 H ALA 22 0.474 -2.323 0.046 144 HA ALA 22 HA ALA 22 0.467 -4.745 -1.467 145 1HB ALA 22 1HB ALA 22 2.261 -4.198 0.099 146 2HB ALA 22 2HB ALA 22 1.124 -4.212 1.461 147 3HB ALA 22 3HB ALA 22 1.477 -5.714 0.593 148 H GLU 23 H GLU 23 -1.888 -3.454 0.785 149 HA GLU 23 HA GLU 23 -3.257 -5.969 1.254 150 1HB GLU 23 1HB GLU 23 -3.329 -3.547 2.548 151 2HB GLU 23 2HB GLU 23 -4.783 -3.430 1.550 152 1HG GLU 23 1HG GLU 23 -5.198 -5.917 2.432 153 2HG GLU 23 2HG GLU 23 -4.059 -5.441 3.689 154 H LEU 24 H LEU 24 -3.885 -3.091 -0.829 155 HA LEU 24 HA LEU 24 -6.228 -4.014 -2.077 156 1HB LEU 24 1HB LEU 24 -4.247 -1.919 -2.628 157 2HB LEU 24 2HB LEU 24 -4.742 -2.705 -4.116 158 1HD1 LEU 24 1HD1 LEU 24 -6.574 -1.719 -0.959 159 2HD1 LEU 24 2HD1 LEU 24 -5.765 -0.276 -1.605 160 3HD1 LEU 24 3HD1 LEU 24 -7.527 -0.478 -1.782 161 1HD2 LEU 24 1HD2 LEU 24 -5.372 -0.625 -4.724 162 2HD2 LEU 24 2HD2 LEU 24 -7.066 -1.042 -5.031 163 3HD2 LEU 24 3HD2 LEU 24 -6.662 0.284 -3.927 164 1HG LEU 24 1HG LEU 24 -7.189 -2.397 -3.268 165 H ARG 25 H ARG 25 -2.878 -4.707 -3.024 166 HA ARG 25 HA ARG 25 -3.295 -6.301 -5.328 167 1HB ARG 25 1HB ARG 25 -1.060 -5.806 -4.655 168 2HB ARG 25 2HB ARG 25 -1.295 -6.506 -3.046 169 1HG ARG 25 1HG ARG 25 -1.490 -8.758 -3.999 170 2HG ARG 25 2HG ARG 25 -1.348 -8.113 -5.637 171 1HD ARG 25 1HD ARG 25 0.898 -8.226 -5.514 172 2HD ARG 25 2HD ARG 25 0.916 -7.209 -4.075 173 HE ARG 25 HNE ARG 25 1.261 -9.057 -2.776 174 1HH1 ARG 25 2HH2 ARG 25 0.047 -10.249 -5.832 175 2HH1 ARG 25 1HH2 ARG 25 0.197 -11.928 -5.378 176 1HH2 ARG 25 2HH1 ARG 25 1.473 -11.221 -2.241 177 2HH2 ARG 25 1HH1 ARG 25 0.961 -12.459 -3.357 178 H ARG 26 H ARG 26 -3.777 -7.205 -1.948 179 HA ARG 26 HA ARG 26 -4.335 -10.036 -2.549 180 1HB ARG 26 1HB ARG 26 -5.092 -8.799 0.098 181 2HB ARG 26 2HB ARG 26 -4.437 -10.391 -0.273 182 1HG ARG 26 1HG ARG 26 -2.266 -8.962 -0.943 183 2HG ARG 26 2HG ARG 26 -3.070 -7.741 0.035 184 1HD ARG 26 1HD ARG 26 -2.248 -8.614 1.888 185 2HD ARG 26 2HD ARG 26 -3.095 -10.130 1.591 186 HE ARG 26 HNE ARG 26 -0.278 -9.528 1.152 187 1HH1 ARG 26 2HH2 ARG 26 -2.828 -11.612 0.059 188 2HH1 ARG 26 1HH2 ARG 26 -1.770 -12.863 -0.546 189 1HH2 ARG 26 2HH1 ARG 26 1.107 -11.179 0.499 190 2HH2 ARG 26 1HH1 ARG 26 0.464 -12.641 -0.213 191 H TYR 27 H TYR 27 -6.093 -7.150 -1.511 192 HA TYR 27 HA TYR 27 -8.706 -8.114 -1.430 193 1HB TYR 27 1HB TYR 27 -7.648 -5.738 -0.937 194 2HB TYR 27 2HB TYR 27 -8.117 -5.397 -2.596 195 HD1 TYR 27 HD1 TYR 27 -9.545 -6.977 0.520 196 HD2 TYR 27 HD2 TYR 27 -10.239 -4.393 -2.867 197 HE1 TYR 27 HE1 TYR 27 -11.822 -6.475 1.374 198 HE2 TYR 27 HE2 TYR 27 -12.510 -3.854 -1.977 199 HH TYR 27 HH TYR 27 -13.476 -4.512 1.171 200 H ILE 28 H ILE 28 -6.903 -6.947 -4.285 201 HA ILE 28 HA ILE 28 -8.882 -7.250 -6.269 202 HB ILE 28 HB ILE 28 -5.865 -7.390 -6.243 203 1HG1 ILE 28 1HG1 ILE 28 -7.720 -5.505 -7.740 204 2HG1 ILE 28 2HG1 ILE 28 -7.287 -5.234 -6.054 205 1HG2 ILE 28 1HG2 ILE 28 -7.664 -8.125 -8.546 206 2HG2 ILE 28 2HG2 ILE 28 -6.109 -7.335 -8.850 207 3HG2 ILE 28 3HG2 ILE 28 -6.154 -8.885 -8.017 208 1HD1 ILE 28 1HD1 ILE 28 -5.220 -5.458 -8.287 209 2HD1 ILE 28 2HD1 ILE 28 -5.840 -3.950 -7.605 210 3HD1 ILE 28 3HD1 ILE 28 -4.923 -5.073 -6.583 211 H ASN 29 H ASN 29 -6.467 -9.760 -5.313 212 HA ASN 29 HA ASN 29 -7.571 -11.822 -6.971 213 1HB ASN 29 1HB ASN 29 -5.288 -11.688 -5.783 214 2HB ASN 29 2HB ASN 29 -6.119 -12.217 -4.320 215 1HD2 ASN 29 1HD2 ASN 29 -4.037 -13.462 -6.408 216 2HD2 ASN 29 2HD2 ASN 29 -4.799 -15.055 -6.560 217 H MET 30 H MET 30 -8.325 -10.731 -3.694 218 HA MET 30 HA MET 30 -10.369 -12.722 -3.128 219 1HB MET 30 1HB MET 30 -9.303 -10.197 -1.866 220 2HB MET 30 2HB MET 30 -10.830 -10.841 -1.290 221 1HG MET 30 1HG MET 30 -8.665 -12.864 -1.626 222 2HG MET 30 2HG MET 30 -8.347 -11.637 -0.407 223 1HE MET 30 1HE MET 30 -10.037 -10.796 1.144 224 2HE MET 30 2HE MET 30 -11.115 -11.834 2.100 225 3HE MET 30 3HE MET 30 -9.348 -12.028 2.222 226 H LEU 31 H LEU 31 -10.455 -10.000 -5.164 227 HA LEU 31 HA LEU 31 -13.421 -9.889 -5.005 228 1HB LEU 31 1HB LEU 31 -11.683 -7.818 -4.706 229 2HB LEU 31 2HB LEU 31 -11.826 -7.763 -6.434 230 1HD1 LEU 31 1HD1 LEU 31 -13.104 -6.899 -3.279 231 2HD1 LEU 31 2HD1 LEU 31 -13.004 -5.505 -4.363 232 3HD1 LEU 31 3HD1 LEU 31 -14.588 -6.106 -3.806 233 1HD2 LEU 31 1HD2 LEU 31 -15.192 -6.658 -6.688 234 2HD2 LEU 31 2HD2 LEU 31 -13.855 -5.505 -6.492 235 3HD2 LEU 31 3HD2 LEU 31 -13.644 -6.974 -7.464 236 1HG LEU 31 1HG LEU 31 -14.453 -8.064 -5.104 237 H THR 32 H THR 32 -11.116 -11.436 -6.686 238 HA THR 32 HA THR 32 -10.835 -12.317 -8.749 239 HB THR 32 HB THR 32 -13.867 -12.199 -8.889 240 HG1 THR 32 HG1 THR 32 -13.685 -14.159 -7.743 241 1HG2 THR 32 1HG2 THR 32 -11.828 -14.216 -9.950 242 2HG2 THR 32 2HG2 THR 32 -13.583 -14.495 -9.882 243 3HG2 THR 32 3HG2 THR 32 -12.944 -13.229 -10.925 244 H ARG 33 H ARG 33 -10.873 -9.374 -8.535 245 HA ARG 33 HA ARG 33 -11.488 -8.630 -11.370 246 1HB ARG 33 1HB ARG 33 -13.107 -7.709 -9.699 247 2HB ARG 33 2HB ARG 33 -11.777 -6.788 -8.994 248 1HG ARG 33 1HG ARG 33 -11.568 -6.292 -11.797 249 2HG ARG 33 2HG ARG 33 -13.300 -6.363 -11.505 250 1HD ARG 33 1HD ARG 33 -12.530 -4.079 -11.303 251 2HD ARG 33 2HD ARG 33 -13.029 -4.665 -9.701 252 HE ARG 33 HNE ARG 33 -10.199 -5.100 -10.192 253 1HH1 ARG 33 2HH2 ARG 33 -12.493 -2.811 -8.955 254 2HH1 ARG 33 1HH2 ARG 33 -11.311 -1.909 -8.032 255 1HH2 ARG 33 2HH1 ARG 33 -8.677 -3.898 -9.114 256 2HH2 ARG 33 1HH1 ARG 33 -9.153 -2.548 -8.117 257 HA PRO 34 HA PRO 34 -7.004 -7.950 -10.677 258 1HB PRO 34 1HB PRO 34 -6.226 -8.496 -13.275 259 2HB PRO 34 2HB PRO 34 -6.339 -9.673 -11.938 260 1HG PRO 34 1HG PRO 34 -8.187 -9.297 -14.241 261 2HG PRO 34 2HG PRO 34 -7.881 -10.754 -13.248 262 1HD PRO 34 1HD PRO 34 -10.066 -8.948 -13.045 263 2HD PRO 34 2HD PRO 34 -9.658 -10.258 -11.901 264 H ARG 35 H ARG 35 -5.558 -6.372 -11.598 265 HA ARG 35 HA ARG 35 -6.740 -3.823 -12.089 266 1HB ARG 35 1HB ARG 35 -4.485 -3.023 -12.476 267 2HB ARG 35 2HB ARG 35 -4.499 -4.143 -11.113 268 1HG ARG 35 1HG ARG 35 -3.872 -5.941 -12.975 269 2HG ARG 35 2HG ARG 35 -3.368 -4.530 -13.902 270 1HD ARG 35 1HD ARG 35 -1.716 -3.930 -12.271 271 2HD ARG 35 2HD ARG 35 -2.385 -5.029 -11.063 272 HE ARG 35 HNE ARG 35 -0.534 -5.689 -13.180 273 1HH1 ARG 35 2HH2 ARG 35 -2.918 -7.071 -11.050 274 2HH1 ARG 35 1HH2 ARG 35 -2.434 -8.724 -11.343 275 1HH2 ARG 35 2HH1 ARG 35 0.108 -7.845 -13.527 276 2HH2 ARG 35 1HH1 ARG 35 -0.815 -9.128 -12.799 277 H TYR 36 H TYR 36 -7.553 -2.942 -13.834 278 HA TYR 36 HA TYR 36 -7.910 -4.387 -16.235 279 1HB TYR 36 1HB TYR 36 -9.288 -2.479 -15.067 280 2HB TYR 36 2HB TYR 36 -8.278 -1.391 -16.000 281 HD1 TYR 36 HD1 TYR 36 -10.389 -4.486 -16.351 282 HD2 TYR 36 HD2 TYR 36 -9.053 -0.811 -18.171 283 HE1 TYR 36 HE1 TYR 36 -11.968 -4.855 -18.245 284 HE2 TYR 36 HE2 TYR 36 -10.655 -1.180 -20.064 285 HH TYR 36 HH TYR 36 -12.052 -3.986 -20.843 286 1HN NH2 37 1HN NH2 37 -6.127 -4.918 -17.544 287 2HN NH2 37 2HN NH2 37 -5.015 -3.652 -18.095 Start of MODEL 10 1 1H ALA 1 1H ALA 1 7.672 10.699 12.397 2 2H ALA 1 2H ALA 1 9.009 10.085 13.142 3 3H ALA 1 3H ALA 1 9.176 10.938 11.745 4 HA ALA 1 HA ALA 1 7.953 9.301 10.532 5 1HB ALA 1 1HB ALA 1 10.117 8.850 10.104 6 2HB ALA 1 2HB ALA 1 10.585 8.717 11.807 7 3HB ALA 1 3HB ALA 1 9.755 7.368 10.994 8 HA PRO 2 HA PRO 2 6.671 5.704 13.223 9 1HB PRO 2 1HB PRO 2 7.300 5.492 15.907 10 2HB PRO 2 2HB PRO 2 8.289 4.827 14.579 11 1HG PRO 2 1HG PRO 2 8.761 7.282 16.230 12 2HG PRO 2 2HG PRO 2 9.943 6.194 15.447 13 1HD PRO 2 1HD PRO 2 9.069 8.703 14.493 14 2HD PRO 2 2HD PRO 2 9.962 7.468 13.557 15 H LEU 3 H LEU 3 6.850 8.636 15.250 16 HA LEU 3 HA LEU 3 4.010 8.322 16.008 17 1HB LEU 3 1HB LEU 3 6.051 8.701 17.645 18 2HB LEU 3 2HB LEU 3 5.841 10.397 17.238 19 1HD1 LEU 3 1HD1 LEU 3 4.989 10.167 20.195 20 2HD1 LEU 3 2HD1 LEU 3 3.819 8.839 20.316 21 3HD1 LEU 3 3HD1 LEU 3 5.456 8.518 19.742 22 1HD2 LEU 3 1HD2 LEU 3 4.129 11.666 18.439 23 2HD2 LEU 3 2HD2 LEU 3 2.964 10.998 17.281 24 3HD2 LEU 3 3HD2 LEU 3 2.649 10.868 19.014 25 1HG LEU 3 1HG LEU 3 3.446 8.714 18.060 26 H GLU 4 H GLU 4 2.769 9.144 14.554 27 HA GLU 4 HA GLU 4 1.657 10.513 13.211 28 1HB GLU 4 1HB GLU 4 2.643 12.245 15.155 29 2HB GLU 4 2HB GLU 4 3.153 13.025 13.675 30 1HG GLU 4 1HG GLU 4 1.066 13.773 13.277 31 2HG GLU 4 2HG GLU 4 0.346 12.181 13.469 32 HA PRO 5 HA PRO 5 4.074 10.541 9.517 33 1HB PRO 5 1HB PRO 5 2.546 12.086 7.782 34 2HB PRO 5 2HB PRO 5 2.226 10.381 8.207 35 1HG PRO 5 1HG PRO 5 0.805 12.833 9.131 36 2HG PRO 5 2HG PRO 5 0.213 11.150 9.009 37 1HD PRO 5 1HD PRO 5 1.097 12.523 11.331 38 2HD PRO 5 2HD PRO 5 0.722 10.777 11.209 39 H GLU 6 H GLU 6 5.716 11.694 8.580 40 HA GLU 6 HA GLU 6 6.172 14.462 9.539 41 1HB GLU 6 1HB GLU 6 8.476 14.104 8.682 42 2HB GLU 6 2HB GLU 6 7.997 13.110 10.049 43 1HG GLU 6 1HG GLU 6 7.879 11.128 8.774 44 2HG GLU 6 2HG GLU 6 7.865 11.973 7.236 45 H TYR 7 H TYR 7 4.687 15.551 8.236 46 HA TYR 7 HA TYR 7 5.345 15.657 5.326 47 1HB TYR 7 1HB TYR 7 3.087 16.289 4.904 48 2HB TYR 7 2HB TYR 7 3.158 14.756 5.748 49 HD1 TYR 7 HD1 TYR 7 1.834 18.118 5.777 50 HD2 TYR 7 HD2 TYR 7 2.616 14.688 8.252 51 HE1 TYR 7 HE1 TYR 7 0.341 19.051 7.550 52 HE2 TYR 7 HE2 TYR 7 1.169 15.618 10.034 53 HH TYR 7 HH TYR 7 -0.477 17.242 10.468 54 HA PRO 8 HA PRO 8 6.563 19.820 6.840 55 1HB PRO 8 1HB PRO 8 8.810 20.135 5.280 56 2HB PRO 8 2HB PRO 8 8.784 19.335 6.876 57 1HG PRO 8 1HG PRO 8 8.932 18.081 4.157 58 2HG PRO 8 2HG PRO 8 9.620 17.520 5.711 59 1HD PRO 8 1HD PRO 8 7.234 16.608 4.491 60 2HD PRO 8 2HD PRO 8 7.745 16.309 6.177 61 H GLY 9 H GLY 9 5.325 18.511 4.035 62 1HA GLY 9 1HA GLY 9 4.059 20.894 3.206 63 2HA GLY 9 2HA GLY 9 5.378 20.537 2.074 64 H ASP 10 H ASP 10 4.886 19.204 0.391 65 HA ASP 10 HA ASP 10 2.528 17.430 0.521 66 1HB ASP 10 1HB ASP 10 2.413 18.139 -1.979 67 2HB ASP 10 2HB ASP 10 1.757 19.147 -0.709 68 H ASN 11 H ASN 11 3.964 15.740 1.142 69 HA ASN 11 HA ASN 11 4.942 14.184 -1.105 70 1HB ASN 11 1HB ASN 11 7.290 14.059 -0.402 71 2HB ASN 11 2HB ASN 11 6.846 15.671 -0.927 72 1HD2 ASN 11 1HD2 ASN 11 8.404 13.934 1.548 73 2HD2 ASN 11 2HD2 ASN 11 8.441 15.278 2.684 74 H ALA 12 H ALA 12 3.232 12.862 -0.094 75 HA ALA 12 HA ALA 12 4.019 11.413 2.372 76 1HB ALA 12 1HB ALA 12 1.736 11.720 2.392 77 2HB ALA 12 2HB ALA 12 1.549 11.478 0.639 78 3HB ALA 12 3HB ALA 12 1.873 10.093 1.705 79 H THR 13 H THR 13 6.027 10.711 1.598 80 HA THR 13 HA THR 13 6.592 9.112 -0.627 81 HB THR 13 HB THR 13 8.443 8.170 0.804 82 HG1 THR 13 HG1 THR 13 8.552 8.716 2.946 83 1HG2 THR 13 1HG2 THR 13 8.644 10.394 -0.391 84 2HG2 THR 13 2HG2 THR 13 8.159 11.187 1.126 85 3HG2 THR 13 3HG2 THR 13 9.656 10.239 1.057 86 HA PRO 14 HA PRO 14 4.514 5.296 0.262 87 1HB PRO 14 1HB PRO 14 5.918 3.463 -1.229 88 2HB PRO 14 2HB PRO 14 4.876 4.734 -1.910 89 1HG PRO 14 1HG PRO 14 7.874 4.683 -1.725 90 2HG PRO 14 2HG PRO 14 6.825 5.345 -3.014 91 1HD PRO 14 1HD PRO 14 8.050 6.817 -0.951 92 2HD PRO 14 2HD PRO 14 6.691 7.379 -1.964 93 H GLU 15 H GLU 15 5.818 6.055 2.430 94 HA GLU 15 HA GLU 15 7.350 3.747 3.521 95 1HB GLU 15 1HB GLU 15 7.949 5.184 5.314 96 2HB GLU 15 2HB GLU 15 8.182 6.061 3.813 97 1HG GLU 15 1HG GLU 15 6.979 7.758 4.639 98 2HG GLU 15 2HG GLU 15 5.545 6.757 4.612 99 H GLN 16 H GLN 16 4.217 5.111 3.546 100 HA GLN 16 HA GLN 16 3.282 3.180 5.635 101 1HB GLN 16 1HB GLN 16 3.208 5.786 6.082 102 2HB GLN 16 2HB GLN 16 1.830 5.764 4.989 103 1HG GLN 16 1HG GLN 16 0.924 5.531 7.179 104 2HG GLN 16 2HG GLN 16 0.835 3.913 6.480 105 1HE2 GLN 16 1HE2 GLN 16 2.842 6.008 8.645 106 2HE2 GLN 16 2HE2 GLN 16 3.519 4.639 9.498 107 H MET 17 H MET 17 2.187 4.994 2.707 108 HA MET 17 HA MET 17 -0.088 3.409 2.193 109 1HB MET 17 1HB MET 17 1.247 5.569 0.914 110 2HB MET 17 2HB MET 17 1.190 4.283 -0.291 111 1HG MET 17 1HG MET 17 -1.187 5.361 1.275 112 2HG MET 17 2HG MET 17 -0.772 5.764 -0.392 113 1HE MET 17 1HE MET 17 -2.969 5.168 -1.540 114 2HE MET 17 2HE MET 17 -3.936 3.726 -1.163 115 3HE MET 17 3HE MET 17 -3.671 4.966 0.087 116 H ALA 18 H ALA 18 3.289 2.614 1.652 117 HA ALA 18 HA ALA 18 3.087 0.505 -0.203 118 1HB ALA 18 1HB ALA 18 4.908 0.902 2.214 119 2HB ALA 18 2HB ALA 18 5.162 -0.313 0.942 120 3HB ALA 18 3HB ALA 18 5.205 1.406 0.533 121 H GLN 19 H GLN 19 2.082 0.568 3.206 122 HA GLN 19 HA GLN 19 1.712 -2.328 3.406 123 1HB GLN 19 1HB GLN 19 1.639 -0.011 5.172 124 2HB GLN 19 2HB GLN 19 0.152 -0.906 5.367 125 1HG GLN 19 1HG GLN 19 2.673 -2.548 5.343 126 2HG GLN 19 2HG GLN 19 2.495 -1.418 6.672 127 1HE2 GLN 19 1HE2 GLN 19 0.551 -1.564 8.066 128 2HE2 GLN 19 2HE2 GLN 19 -0.200 -3.152 8.226 129 H TYR 20 H TYR 20 -0.567 0.451 3.198 130 HA TYR 20 HA TYR 20 -2.942 -1.080 2.818 131 1HB TYR 20 1HB TYR 20 -2.076 1.757 2.434 132 2HB TYR 20 2HB TYR 20 -3.451 1.249 1.482 133 HD1 TYR 20 HD1 TYR 20 -5.564 1.539 2.356 134 HD2 TYR 20 HD2 TYR 20 -2.257 0.968 5.073 135 HE1 TYR 20 HE1 TYR 20 -7.088 1.892 4.281 136 HE2 TYR 20 HE2 TYR 20 -3.806 1.317 7.004 137 HH TYR 20 HH TYR 20 -7.255 1.450 6.647 138 H ALA 21 H ALA 21 -0.666 0.236 0.370 139 HA ALA 21 HA ALA 21 -2.044 -0.645 -1.956 140 1HB ALA 21 1HB ALA 21 0.910 -0.177 -1.357 141 2HB ALA 21 2HB ALA 21 0.260 -0.471 -2.983 142 3HB ALA 21 3HB ALA 21 -0.246 0.969 -2.071 143 H ALA 22 H ALA 22 0.483 -2.321 0.032 144 HA ALA 22 HA ALA 22 0.459 -4.748 -1.469 145 1HB ALA 22 1HB ALA 22 2.259 -4.183 0.090 146 2HB ALA 22 2HB ALA 22 1.127 -4.221 1.457 147 3HB ALA 22 3HB ALA 22 1.492 -5.713 0.571 148 H GLU 23 H GLU 23 -1.869 -3.464 0.838 149 HA GLU 23 HA GLU 23 -3.257 -5.977 1.252 150 1HB GLU 23 1HB GLU 23 -3.342 -3.575 2.581 151 2HB GLU 23 2HB GLU 23 -4.791 -3.447 1.578 152 1HG GLU 23 1HG GLU 23 -5.227 -5.935 2.413 153 2HG GLU 23 2HG GLU 23 -4.066 -5.515 3.670 154 H LEU 24 H LEU 24 -3.878 -3.083 -0.816 155 HA LEU 24 HA LEU 24 -6.213 -4.006 -2.072 156 1HB LEU 24 1HB LEU 24 -4.243 -1.902 -2.615 157 2HB LEU 24 2HB LEU 24 -4.733 -2.684 -4.108 158 1HD1 LEU 24 1HD1 LEU 24 -6.574 -1.723 -0.948 159 2HD1 LEU 24 2HD1 LEU 24 -5.773 -0.273 -1.585 160 3HD1 LEU 24 3HD1 LEU 24 -7.532 -0.481 -1.766 161 1HD2 LEU 24 1HD2 LEU 24 -5.364 -0.562 -4.671 162 2HD2 LEU 24 2HD2 LEU 24 -7.029 -1.046 -5.036 163 3HD2 LEU 24 3HD2 LEU 24 -6.718 0.284 -3.911 164 1HG LEU 24 1HG LEU 24 -7.184 -2.389 -3.261 165 H ARG 25 H ARG 25 -2.865 -4.714 -3.017 166 HA ARG 25 HA ARG 25 -3.294 -6.304 -5.326 167 1HB ARG 25 1HB ARG 25 -1.059 -5.799 -4.645 168 2HB ARG 25 2HB ARG 25 -1.289 -6.524 -3.047 169 1HG ARG 25 1HG ARG 25 -1.483 -8.763 -4.044 170 2HG ARG 25 2HG ARG 25 -1.323 -8.085 -5.667 171 1HD ARG 25 1HD ARG 25 0.922 -8.199 -5.520 172 2HD ARG 25 2HD ARG 25 0.920 -7.199 -4.071 173 HE ARG 25 HNE ARG 25 1.279 -9.059 -2.795 174 1HH1 ARG 25 2HH2 ARG 25 0.058 -10.228 -5.854 175 2HH1 ARG 25 1HH2 ARG 25 0.204 -11.909 -5.410 176 1HH2 ARG 25 2HH1 ARG 25 1.459 -11.230 -2.257 177 2HH2 ARG 25 1HH1 ARG 25 0.933 -12.452 -3.378 178 H ARG 26 H ARG 26 -3.774 -7.209 -1.942 179 HA ARG 26 HA ARG 26 -4.339 -10.038 -2.557 180 1HB ARG 26 1HB ARG 26 -5.074 -8.817 0.103 181 2HB ARG 26 2HB ARG 26 -4.435 -10.413 -0.283 182 1HG ARG 26 1HG ARG 26 -2.252 -9.016 -0.950 183 2HG ARG 26 2HG ARG 26 -3.041 -7.775 0.019 184 1HD ARG 26 1HD ARG 26 -2.237 -8.638 1.881 185 2HD ARG 26 2HD ARG 26 -3.082 -10.155 1.594 186 HE ARG 26 HNE ARG 26 -0.262 -9.572 1.206 187 1HH1 ARG 26 2HH2 ARG 26 -2.787 -11.630 0.025 188 2HH1 ARG 26 1HH2 ARG 26 -1.719 -12.885 -0.559 189 1HH2 ARG 26 2HH1 ARG 26 1.139 -11.246 0.613 190 2HH2 ARG 26 1HH1 ARG 26 0.513 -12.697 -0.130 191 H TYR 27 H TYR 27 -6.092 -7.153 -1.507 192 HA TYR 27 HA TYR 27 -8.708 -8.118 -1.440 193 1HB TYR 27 1HB TYR 27 -7.655 -5.757 -0.910 194 2HB TYR 27 2HB TYR 27 -8.101 -5.387 -2.568 195 HD1 TYR 27 HD1 TYR 27 -9.556 -6.968 0.530 196 HD2 TYR 27 HD2 TYR 27 -10.233 -4.403 -2.873 197 HE1 TYR 27 HE1 TYR 27 -11.833 -6.453 1.378 198 HE2 TYR 27 HE2 TYR 27 -12.506 -3.853 -1.991 199 HH TYR 27 HH TYR 27 -13.514 -4.646 1.198 200 H ILE 28 H ILE 28 -6.906 -6.920 -4.293 201 HA ILE 28 HA ILE 28 -8.873 -7.234 -6.282 202 HB ILE 28 HB ILE 28 -5.856 -7.365 -6.243 203 1HG1 ILE 28 1HG1 ILE 28 -7.713 -5.500 -7.763 204 2HG1 ILE 28 2HG1 ILE 28 -7.302 -5.220 -6.072 205 1HG2 ILE 28 1HG2 ILE 28 -7.635 -8.078 -8.574 206 2HG2 ILE 28 2HG2 ILE 28 -6.043 -7.340 -8.838 207 3HG2 ILE 28 3HG2 ILE 28 -6.163 -8.887 -8.008 208 1HD1 ILE 28 1HD1 ILE 28 -5.230 -5.402 -8.305 209 2HD1 ILE 28 2HD1 ILE 28 -5.851 -3.914 -7.578 210 3HD1 ILE 28 3HD1 ILE 28 -4.923 -5.059 -6.591 211 H ASN 29 H ASN 29 -6.482 -9.752 -5.293 212 HA ASN 29 HA ASN 29 -7.568 -11.808 -6.975 213 1HB ASN 29 1HB ASN 29 -5.293 -11.671 -5.777 214 2HB ASN 29 2HB ASN 29 -6.128 -12.204 -4.317 215 1HD2 ASN 29 1HD2 ASN 29 -4.042 -13.424 -6.430 216 2HD2 ASN 29 2HD2 ASN 29 -4.772 -15.033 -6.557 217 H MET 30 H MET 30 -8.302 -10.783 -3.663 218 HA MET 30 HA MET 30 -10.371 -12.742 -3.124 219 1HB MET 30 1HB MET 30 -9.326 -10.207 -1.859 220 2HB MET 30 2HB MET 30 -10.840 -10.881 -1.282 221 1HG MET 30 1HG MET 30 -8.641 -12.866 -1.620 222 2HG MET 30 2HG MET 30 -8.342 -11.633 -0.402 223 1HE MET 30 1HE MET 30 -10.099 -10.813 1.138 224 2HE MET 30 2HE MET 30 -11.115 -11.892 2.114 225 3HE MET 30 3HE MET 30 -9.341 -12.004 2.217 226 H LEU 31 H LEU 31 -10.457 -9.978 -5.133 227 HA LEU 31 HA LEU 31 -13.427 -9.896 -4.990 228 1HB LEU 31 1HB LEU 31 -11.710 -7.818 -4.683 229 2HB LEU 31 2HB LEU 31 -11.840 -7.761 -6.416 230 1HD1 LEU 31 1HD1 LEU 31 -13.194 -6.909 -3.264 231 2HD1 LEU 31 2HD1 LEU 31 -12.982 -5.534 -4.357 232 3HD1 LEU 31 3HD1 LEU 31 -14.616 -6.047 -3.861 233 1HD2 LEU 31 1HD2 LEU 31 -15.211 -6.572 -6.641 234 2HD2 LEU 31 2HD2 LEU 31 -13.773 -5.534 -6.532 235 3HD2 LEU 31 3HD2 LEU 31 -13.727 -7.040 -7.470 236 1HG LEU 31 1HG LEU 31 -14.477 -8.069 -5.107 237 H THR 32 H THR 32 -11.131 -11.447 -6.685 238 HA THR 32 HA THR 32 -10.853 -12.320 -8.748 239 HB THR 32 HB THR 32 -13.881 -12.192 -8.924 240 HG1 THR 32 HG1 THR 32 -13.773 -14.111 -7.755 241 1HG2 THR 32 1HG2 THR 32 -11.833 -14.211 -9.960 242 2HG2 THR 32 2HG2 THR 32 -13.587 -14.492 -9.916 243 3HG2 THR 32 3HG2 THR 32 -12.937 -13.224 -10.948 244 H ARG 33 H ARG 33 -10.879 -9.365 -8.545 245 HA ARG 33 HA ARG 33 -11.499 -8.637 -11.387 246 1HB ARG 33 1HB ARG 33 -13.126 -7.724 -9.732 247 2HB ARG 33 2HB ARG 33 -11.809 -6.807 -9.003 248 1HG ARG 33 1HG ARG 33 -11.594 -6.277 -11.805 249 2HG ARG 33 2HG ARG 33 -13.326 -6.342 -11.505 250 1HD ARG 33 1HD ARG 33 -12.537 -4.064 -11.278 251 2HD ARG 33 2HD ARG 33 -13.046 -4.666 -9.686 252 HE ARG 33 HNE ARG 33 -10.223 -5.129 -10.156 253 1HH1 ARG 33 2HH2 ARG 33 -12.480 -2.787 -8.942 254 2HH1 ARG 33 1HH2 ARG 33 -11.282 -1.901 -8.023 255 1HH2 ARG 33 2HH1 ARG 33 -8.684 -3.934 -9.102 256 2HH2 ARG 33 1HH1 ARG 33 -9.136 -2.573 -8.109 257 HA PRO 34 HA PRO 34 -7.013 -7.933 -10.694 258 1HB PRO 34 1HB PRO 34 -6.224 -8.472 -13.291 259 2HB PRO 34 2HB PRO 34 -6.343 -9.656 -11.961 260 1HG PRO 34 1HG PRO 34 -8.200 -9.241 -14.258 261 2HG PRO 34 2HG PRO 34 -7.868 -10.724 -13.314 262 1HD PRO 34 1HD PRO 34 -10.086 -8.990 -13.045 263 2HD PRO 34 2HD PRO 34 -9.611 -10.273 -11.895 264 H ARG 35 H ARG 35 -5.558 -6.363 -11.622 265 HA ARG 35 HA ARG 35 -6.730 -3.809 -12.097 266 1HB ARG 35 1HB ARG 35 -4.468 -3.014 -12.473 267 2HB ARG 35 2HB ARG 35 -4.500 -4.136 -11.112 268 1HG ARG 35 1HG ARG 35 -3.853 -5.935 -12.957 269 2HG ARG 35 2HG ARG 35 -3.349 -4.532 -13.893 270 1HD ARG 35 1HD ARG 35 -1.708 -3.909 -12.258 271 2HD ARG 35 2HD ARG 35 -2.374 -5.002 -11.044 272 HE ARG 35 HNE ARG 35 -0.487 -5.661 -13.118 273 1HH1 ARG 35 2HH2 ARG 35 -2.920 -7.064 -11.061 274 2HH1 ARG 35 1HH2 ARG 35 -2.456 -8.716 -11.386 275 1HH2 ARG 35 2HH1 ARG 35 0.131 -7.818 -13.512 276 2HH2 ARG 35 1HH1 ARG 35 -0.820 -9.106 -12.830 277 H TYR 36 H TYR 36 -7.523 -2.895 -13.844 278 HA TYR 36 HA TYR 36 -7.921 -4.366 -16.225 279 1HB TYR 36 1HB TYR 36 -9.304 -2.477 -15.069 280 2HB TYR 36 2HB TYR 36 -8.301 -1.370 -15.986 281 HD1 TYR 36 HD1 TYR 36 -10.409 -4.462 -16.381 282 HD2 TYR 36 HD2 TYR 36 -9.066 -0.770 -18.156 283 HE1 TYR 36 HE1 TYR 36 -11.972 -4.819 -18.286 284 HE2 TYR 36 HE2 TYR 36 -10.656 -1.121 -20.062 285 HH TYR 36 HH TYR 36 -12.170 -4.039 -20.747 286 1HN NH2 37 1HN NH2 37 -6.150 -4.910 -17.549 287 2HN NH2 37 2HN NH2 37 -5.053 -3.652 -18.141 Start of MODEL 11 1 1H ALA 1 1H ALA 1 2.837 0.446 16.752 2 2H ALA 1 2H ALA 1 4.241 -0.411 16.849 3 3H ALA 1 3H ALA 1 3.660 0.050 15.381 4 HA ALA 1 HA ALA 1 2.074 -1.492 15.278 5 1HB ALA 1 1HB ALA 1 4.567 -2.521 16.471 6 2HB ALA 1 2HB ALA 1 3.163 -3.583 16.702 7 3HB ALA 1 3HB ALA 1 3.628 -3.078 15.071 8 HA PRO 2 HA PRO 2 0.215 -2.575 19.475 9 1HB PRO 2 1HB PRO 2 1.329 -1.792 21.875 10 2HB PRO 2 2HB PRO 2 1.763 -3.264 20.983 11 1HG PRO 2 1HG PRO 2 3.243 -0.643 21.110 12 2HG PRO 2 2HG PRO 2 3.888 -2.314 21.078 13 1HD PRO 2 1HD PRO 2 3.709 -0.599 18.896 14 2HD PRO 2 2HD PRO 2 3.853 -2.376 18.791 15 H LEU 3 H LEU 3 -0.396 -0.430 17.950 16 HA LEU 3 HA LEU 3 -1.985 1.296 19.592 17 1HB LEU 3 1HB LEU 3 -0.997 3.438 18.750 18 2HB LEU 3 2HB LEU 3 -0.072 2.619 19.967 19 1HD1 LEU 3 1HD1 LEU 3 3.032 2.374 18.138 20 2HD1 LEU 3 2HD1 LEU 3 2.245 2.476 19.715 21 3HD1 LEU 3 3HD1 LEU 3 2.034 1.027 18.737 22 1HD2 LEU 3 1HD2 LEU 3 1.701 2.491 16.049 23 2HD2 LEU 3 2HD2 LEU 3 0.668 1.145 16.581 24 3HD2 LEU 3 3HD2 LEU 3 -0.049 2.693 16.109 25 1HG LEU 3 1HG LEU 3 1.096 3.802 17.991 26 H GLU 4 H GLU 4 -3.184 2.892 18.187 27 HA GLU 4 HA GLU 4 -3.064 2.693 15.344 28 1HB GLU 4 1HB GLU 4 -4.472 0.565 16.414 29 2HB GLU 4 2HB GLU 4 -5.773 1.673 16.055 30 1HG GLU 4 1HG GLU 4 -4.988 1.877 13.725 31 2HG GLU 4 2HG GLU 4 -3.608 0.835 14.071 32 HA PRO 5 HA PRO 5 -4.979 6.500 17.157 33 1HB PRO 5 1HB PRO 5 -3.336 8.345 15.879 34 2HB PRO 5 2HB PRO 5 -3.042 7.627 17.483 35 1HG PRO 5 1HG PRO 5 -1.718 7.007 14.884 36 2HG PRO 5 2HG PRO 5 -1.096 6.837 16.549 37 1HD PRO 5 1HD PRO 5 -2.122 4.774 14.888 38 2HD PRO 5 2HD PRO 5 -1.763 4.652 16.631 39 H GLU 6 H GLU 6 -4.825 5.064 14.216 40 HA GLU 6 HA GLU 6 -5.659 5.217 12.153 41 1HB GLU 6 1HB GLU 6 -7.812 6.851 13.535 42 2HB GLU 6 2HB GLU 6 -7.877 6.360 11.843 43 1HG GLU 6 1HG GLU 6 -7.484 3.948 12.701 44 2HG GLU 6 2HG GLU 6 -7.920 4.571 14.291 45 H TYR 7 H TYR 7 -6.338 6.675 10.292 46 HA TYR 7 HA TYR 7 -5.252 9.372 10.342 47 1HB TYR 7 1HB TYR 7 -3.259 7.712 10.161 48 2HB TYR 7 2HB TYR 7 -3.771 7.458 8.514 49 HD1 TYR 7 HD1 TYR 7 -1.769 9.394 10.683 50 HD2 TYR 7 HD2 TYR 7 -4.159 9.759 7.106 51 HE1 TYR 7 HE1 TYR 7 -0.554 11.473 10.085 52 HE2 TYR 7 HE2 TYR 7 -2.937 11.845 6.514 53 HH TYR 7 HH TYR 7 -0.891 13.515 8.735 54 HA PRO 8 HA PRO 8 -8.472 8.657 7.132 55 1HB PRO 8 1HB PRO 8 -9.957 10.940 7.595 56 2HB PRO 8 2HB PRO 8 -10.197 9.375 8.421 57 1HG PRO 8 1HG PRO 8 -8.898 11.861 9.461 58 2HG PRO 8 2HG PRO 8 -9.781 10.582 10.347 59 1HD PRO 8 1HD PRO 8 -6.966 10.877 10.137 60 2HD PRO 8 2HD PRO 8 -7.830 9.433 10.741 61 H GLY 9 H GLY 9 -8.181 9.266 5.109 62 1HA GLY 9 1HA GLY 9 -8.000 10.974 3.380 63 2HA GLY 9 2HA GLY 9 -6.864 11.852 4.408 64 H ASP 10 H ASP 10 -6.412 11.092 1.728 65 HA ASP 10 HA ASP 10 -4.367 8.950 1.832 66 1HB ASP 10 1HB ASP 10 -5.727 10.314 -0.517 67 2HB ASP 10 2HB ASP 10 -4.522 9.027 -0.618 68 H ASN 11 H ASN 11 -2.836 10.173 2.971 69 HA ASN 11 HA ASN 11 -0.926 11.489 1.297 70 1HB ASN 11 1HB ASN 11 -2.889 13.257 2.444 71 2HB ASN 11 2HB ASN 11 -1.401 13.522 3.334 72 1HD2 ASN 11 1HD2 ASN 11 -2.769 13.387 0.090 73 2HD2 ASN 11 2HD2 ASN 11 -1.559 14.520 -0.596 74 H ALA 12 H ALA 12 0.608 10.050 2.057 75 HA ALA 12 HA ALA 12 1.769 10.761 4.577 76 1HB ALA 12 1HB ALA 12 1.064 7.817 4.298 77 2HB ALA 12 2HB ALA 12 1.626 8.703 5.737 78 3HB ALA 12 3HB ALA 12 -0.019 8.945 5.138 79 H THR 13 H THR 13 3.793 9.274 4.895 80 HA THR 13 HA THR 13 5.557 9.558 2.729 81 HB THR 13 HB THR 13 7.007 8.025 4.130 82 HG1 THR 13 HG1 THR 13 6.127 7.418 6.128 83 1HG2 THR 13 1HG2 THR 13 6.856 10.515 4.584 84 2HG2 THR 13 2HG2 THR 13 5.642 10.146 5.834 85 3HG2 THR 13 3HG2 THR 13 7.294 9.518 5.983 86 HA PRO 14 HA PRO 14 4.673 6.078 0.211 87 1HB PRO 14 1HB PRO 14 7.123 5.468 -0.921 88 2HB PRO 14 2HB PRO 14 6.093 6.850 -1.381 89 1HG PRO 14 1HG PRO 14 8.570 6.836 0.301 90 2HG PRO 14 2HG PRO 14 7.943 8.111 -0.786 91 1HD PRO 14 1HD PRO 14 7.706 8.042 2.017 92 2HD PRO 14 2HD PRO 14 6.743 9.073 0.920 93 H GLU 15 H GLU 15 6.704 5.714 2.941 94 HA GLU 15 HA GLU 15 6.891 2.787 2.808 95 1HB GLU 15 1HB GLU 15 7.987 2.980 4.956 96 2HB GLU 15 2HB GLU 15 8.667 4.171 3.841 97 1HG GLU 15 1HG GLU 15 7.219 5.917 4.831 98 2HG GLU 15 2HG GLU 15 6.595 4.762 6.011 99 H GLN 16 H GLN 16 4.496 5.114 3.839 100 HA GLN 16 HA GLN 16 3.267 3.234 5.759 101 1HB GLN 16 1HB GLN 16 3.418 5.990 5.738 102 2HB GLN 16 2HB GLN 16 1.844 5.746 5.001 103 1HG GLN 16 1HG GLN 16 1.329 5.878 7.264 104 2HG GLN 16 2HG GLN 16 1.365 4.134 6.998 105 1HE2 GLN 16 1HE2 GLN 16 2.571 3.002 8.601 106 2HE2 GLN 16 2HE2 GLN 16 3.877 3.800 9.480 107 H MET 17 H MET 17 2.285 4.986 2.771 108 HA MET 17 HA MET 17 -0.129 3.488 2.401 109 1HB MET 17 1HB MET 17 1.274 5.608 0.998 110 2HB MET 17 2HB MET 17 0.878 4.343 -0.156 111 1HG MET 17 1HG MET 17 -1.511 4.479 1.128 112 2HG MET 17 2HG MET 17 -0.933 6.116 1.427 113 1HE MET 17 1HE MET 17 -2.438 4.167 -2.397 114 2HE MET 17 2HE MET 17 -1.883 3.361 -0.914 115 3HE MET 17 3HE MET 17 -3.350 4.368 -0.885 116 H ALA 18 H ALA 18 3.180 2.626 1.684 117 HA ALA 18 HA ALA 18 2.856 0.621 -0.259 118 1HB ALA 18 1HB ALA 18 4.767 0.895 2.100 119 2HB ALA 18 2HB ALA 18 4.930 -0.339 0.830 120 3HB ALA 18 3HB ALA 18 5.032 1.371 0.405 121 H GLN 19 H GLN 19 2.101 0.519 3.219 122 HA GLN 19 HA GLN 19 1.675 -2.338 3.377 123 1HB GLN 19 1HB GLN 19 1.633 -0.030 5.127 124 2HB GLN 19 2HB GLN 19 0.120 -0.884 5.346 125 1HG GLN 19 1HG GLN 19 2.690 -2.489 5.328 126 2HG GLN 19 2HG GLN 19 2.359 -1.449 6.705 127 1HE2 GLN 19 1HE2 GLN 19 1.296 -2.458 8.379 128 2HE2 GLN 19 2HE2 GLN 19 0.203 -3.825 8.111 129 H TYR 20 H TYR 20 -0.605 0.417 3.106 130 HA TYR 20 HA TYR 20 -2.989 -1.097 2.703 131 1HB TYR 20 1HB TYR 20 -2.085 1.730 2.206 132 2HB TYR 20 2HB TYR 20 -3.505 1.186 1.341 133 HD1 TYR 20 HD1 TYR 20 -5.585 0.645 2.432 134 HD2 TYR 20 HD2 TYR 20 -2.153 1.918 4.713 135 HE1 TYR 20 HE1 TYR 20 -7.056 1.075 4.387 136 HE2 TYR 20 HE2 TYR 20 -3.642 2.355 6.680 137 HH TYR 20 HH TYR 20 -7.058 1.496 6.722 138 H ALA 21 H ALA 21 -0.684 0.241 0.271 139 HA ALA 21 HA ALA 21 -2.035 -0.676 -2.050 140 1HB ALA 21 1HB ALA 21 0.924 -0.234 -1.465 141 2HB ALA 21 2HB ALA 21 0.246 -0.493 -3.088 142 3HB ALA 21 3HB ALA 21 -0.225 0.939 -2.147 143 H ALA 22 H ALA 22 0.458 -2.369 -0.032 144 HA ALA 22 HA ALA 22 0.472 -4.783 -1.541 145 1HB ALA 22 1HB ALA 22 2.133 -4.144 0.228 146 2HB ALA 22 2HB ALA 22 0.894 -4.471 1.460 147 3HB ALA 22 3HB ALA 22 1.478 -5.782 0.416 148 H GLU 23 H GLU 23 -1.682 -3.722 1.153 149 HA GLU 23 HA GLU 23 -3.226 -6.100 1.290 150 1HB GLU 23 1HB GLU 23 -3.235 -4.123 2.894 151 2HB GLU 23 2HB GLU 23 -4.360 -3.332 1.775 152 1HG GLU 23 1HG GLU 23 -5.907 -5.259 1.954 153 2HG GLU 23 2HG GLU 23 -4.784 -6.070 3.049 154 H LEU 24 H LEU 24 -3.647 -3.228 -0.797 155 HA LEU 24 HA LEU 24 -6.037 -3.976 -2.063 156 1HB LEU 24 1HB LEU 24 -4.275 -1.854 -2.284 157 2HB LEU 24 2HB LEU 24 -4.015 -2.656 -3.815 158 1HD1 LEU 24 1HD1 LEU 24 -7.633 -3.207 -3.934 159 2HD1 LEU 24 2HD1 LEU 24 -7.273 -2.110 -5.281 160 3HD1 LEU 24 3HD1 LEU 24 -6.205 -3.471 -4.952 161 1HD2 LEU 24 1HD2 LEU 24 -7.828 -0.954 -2.840 162 2HD2 LEU 24 2HD2 LEU 24 -7.031 -2.023 -1.673 163 3HD2 LEU 24 3HD2 LEU 24 -6.366 -0.413 -1.995 164 1HG LEU 24 1HG LEU 24 -5.643 -0.991 -4.169 165 H ARG 25 H ARG 25 -2.704 -4.823 -3.115 166 HA ARG 25 HA ARG 25 -3.345 -6.424 -5.376 167 1HB ARG 25 1HB ARG 25 -1.085 -5.969 -4.984 168 2HB ARG 25 2HB ARG 25 -1.119 -6.545 -3.332 169 1HG ARG 25 1HG ARG 25 -1.623 -8.548 -5.551 170 2HG ARG 25 2HG ARG 25 0.013 -7.949 -5.279 171 1HD ARG 25 1HD ARG 25 -0.142 -8.575 -2.884 172 2HD ARG 25 2HD ARG 25 -1.722 -9.312 -3.181 173 HE ARG 25 HNE ARG 25 -0.295 -10.645 -4.985 174 1HH1 ARG 25 2HH2 ARG 25 0.531 -9.967 -1.667 175 2HH1 ARG 25 1HH2 ARG 25 1.529 -11.376 -1.471 176 1HH2 ARG 25 2HH1 ARG 25 0.913 -12.529 -4.708 177 2HH2 ARG 25 1HH1 ARG 25 1.684 -12.854 -3.190 178 H ARG 26 H ARG 26 -3.686 -7.253 -1.981 179 HA ARG 26 HA ARG 26 -4.367 -10.071 -2.529 180 1HB ARG 26 1HB ARG 26 -5.009 -8.786 0.123 181 2HB ARG 26 2HB ARG 26 -4.431 -10.411 -0.254 182 1HG ARG 26 1HG ARG 26 -2.220 -9.138 -0.994 183 2HG ARG 26 2HG ARG 26 -2.917 -7.824 -0.039 184 1HD ARG 26 1HD ARG 26 -2.402 -10.598 1.015 185 2HD ARG 26 2HD ARG 26 -1.235 -9.264 1.121 186 HE ARG 26 HNE ARG 26 -3.455 -8.149 2.247 187 1HH1 ARG 26 2HH2 ARG 26 -1.711 -11.089 2.925 188 2HH1 ARG 26 1HH2 ARG 26 -2.225 -11.168 4.590 189 1HH2 ARG 26 2HH1 ARG 26 -3.962 -8.160 4.445 190 2HH2 ARG 26 1HH1 ARG 26 -3.518 -9.548 5.401 191 H TYR 27 H TYR 27 -6.078 -7.159 -1.432 192 HA TYR 27 HA TYR 27 -8.719 -8.065 -1.384 193 1HB TYR 27 1HB TYR 27 -7.523 -5.699 -0.929 194 2HB TYR 27 2HB TYR 27 -8.132 -5.347 -2.531 195 HD1 TYR 27 HD1 TYR 27 -8.879 -5.503 0.982 196 HD2 TYR 27 HD2 TYR 27 -10.700 -5.707 -2.916 197 HE1 TYR 27 HE1 TYR 27 -11.107 -4.998 1.976 198 HE2 TYR 27 HE2 TYR 27 -12.908 -5.186 -1.937 199 HH TYR 27 HH TYR 27 -14.010 -4.515 -0.004 200 H ILE 28 H ILE 28 -6.833 -6.954 -4.204 201 HA ILE 28 HA ILE 28 -8.764 -7.217 -6.227 202 HB ILE 28 HB ILE 28 -5.773 -7.373 -6.149 203 1HG1 ILE 28 1HG1 ILE 28 -7.674 -5.486 -7.589 204 2HG1 ILE 28 2HG1 ILE 28 -7.123 -5.260 -5.946 205 1HG2 ILE 28 1HG2 ILE 28 -6.097 -7.276 -8.845 206 2HG2 ILE 28 2HG2 ILE 28 -5.747 -8.752 -7.940 207 3HG2 ILE 28 3HG2 ILE 28 -7.391 -8.403 -8.435 208 1HD1 ILE 28 1HD1 ILE 28 -5.640 -3.927 -7.170 209 2HD1 ILE 28 2HD1 ILE 28 -4.707 -5.414 -6.927 210 3HD1 ILE 28 3HD1 ILE 28 -5.498 -5.100 -8.489 211 H ASN 29 H ASN 29 -6.379 -9.769 -5.315 212 HA ASN 29 HA ASN 29 -7.599 -11.762 -6.969 213 1HB ASN 29 1HB ASN 29 -5.269 -11.761 -5.957 214 2HB ASN 29 2HB ASN 29 -6.006 -12.215 -4.414 215 1HD2 ASN 29 1HD2 ASN 29 -5.130 -14.356 -4.259 216 2HD2 ASN 29 2HD2 ASN 29 -5.426 -15.545 -5.533 217 H MET 30 H MET 30 -8.374 -10.603 -3.744 218 HA MET 30 HA MET 30 -10.324 -12.677 -3.150 219 1HB MET 30 1HB MET 30 -8.870 -11.025 -1.603 220 2HB MET 30 2HB MET 30 -10.297 -10.008 -1.752 221 1HG MET 30 1HG MET 30 -10.773 -11.263 0.154 222 2HG MET 30 2HG MET 30 -11.609 -12.187 -1.092 223 1HE MET 30 1HE MET 30 -8.838 -12.201 1.675 224 2HE MET 30 2HE MET 30 -7.643 -13.338 1.011 225 3HE MET 30 3HE MET 30 -7.921 -11.778 0.213 226 H LEU 31 H LEU 31 -10.495 -9.807 -5.046 227 HA LEU 31 HA LEU 31 -13.481 -9.818 -4.959 228 1HB LEU 31 1HB LEU 31 -13.550 -7.568 -5.210 229 2HB LEU 31 2HB LEU 31 -12.119 -7.752 -4.240 230 1HD1 LEU 31 1HD1 LEU 31 -13.591 -6.336 -7.073 231 2HD1 LEU 31 2HD1 LEU 31 -12.156 -5.725 -7.894 232 3HD1 LEU 31 3HD1 LEU 31 -12.679 -7.377 -8.183 233 1HD2 LEU 31 1HD2 LEU 31 -10.339 -6.169 -4.919 234 2HD2 LEU 31 2HD2 LEU 31 -10.558 -5.274 -6.398 235 3HD2 LEU 31 3HD2 LEU 31 -11.839 -5.239 -5.162 236 1HG LEU 31 1HG LEU 31 -10.929 -7.717 -6.659 237 H THR 32 H THR 32 -11.038 -11.044 -6.712 238 HA THR 32 HA THR 32 -10.785 -11.964 -8.761 239 HB THR 32 HB THR 32 -13.767 -11.491 -9.144 240 HG1 THR 32 HG1 THR 32 -13.241 -12.655 -7.302 241 1HG2 THR 32 1HG2 THR 32 -13.524 -13.710 -10.440 242 2HG2 THR 32 2HG2 THR 32 -13.054 -12.235 -11.274 243 3HG2 THR 32 3HG2 THR 32 -11.800 -13.298 -10.588 244 H ARG 33 H ARG 33 -10.272 -9.140 -8.306 245 HA ARG 33 HA ARG 33 -11.411 -7.346 -10.045 246 1HB ARG 33 1HB ARG 33 -9.598 -6.990 -8.191 247 2HB ARG 33 2HB ARG 33 -8.476 -6.969 -9.535 248 1HG ARG 33 1HG ARG 33 -10.916 -5.241 -9.745 249 2HG ARG 33 2HG ARG 33 -9.675 -4.762 -8.605 250 1HD ARG 33 1HD ARG 33 -8.759 -5.488 -11.377 251 2HD ARG 33 2HD ARG 33 -9.699 -4.002 -11.175 252 HE ARG 33 HNE ARG 33 -7.577 -4.169 -9.223 253 1HH1 ARG 33 2HH2 ARG 33 -8.154 -3.353 -12.563 254 2HH1 ARG 33 1HH2 ARG 33 -6.854 -2.190 -12.650 255 1HH2 ARG 33 2HH1 ARG 33 -5.887 -2.671 -9.342 256 2HH2 ARG 33 1HH1 ARG 33 -5.563 -1.865 -10.847 257 HA PRO 34 HA PRO 34 -9.903 -9.288 -13.790 258 1HB PRO 34 1HB PRO 34 -11.742 -8.231 -15.571 259 2HB PRO 34 2HB PRO 34 -12.009 -9.660 -14.533 260 1HG PRO 34 1HG PRO 34 -13.085 -6.895 -14.204 261 2HG PRO 34 2HG PRO 34 -13.756 -8.460 -13.647 262 1HD PRO 34 1HD PRO 34 -12.314 -6.557 -12.099 263 2HD PRO 34 2HD PRO 34 -12.767 -8.209 -11.612 264 H ARG 35 H ARG 35 -8.178 -8.592 -14.831 265 HA ARG 35 HA ARG 35 -7.904 -5.706 -15.516 266 1HB ARG 35 1HB ARG 35 -6.502 -6.745 -13.493 267 2HB ARG 35 2HB ARG 35 -5.516 -7.419 -14.800 268 1HG ARG 35 1HG ARG 35 -5.122 -5.129 -15.691 269 2HG ARG 35 2HG ARG 35 -6.223 -4.475 -14.473 270 1HD ARG 35 1HD ARG 35 -4.198 -4.039 -13.496 271 2HD ARG 35 2HD ARG 35 -4.617 -5.554 -12.714 272 HE ARG 35 HNE ARG 35 -2.454 -5.012 -14.641 273 1HH1 ARG 35 2HH2 ARG 35 -4.158 -7.646 -13.098 274 2HH1 ARG 35 1HH2 ARG 35 -2.829 -8.758 -13.291 275 1HH2 ARG 35 2HH1 ARG 35 -0.750 -6.439 -14.865 276 2HH2 ARG 35 1HH1 ARG 35 -0.872 -8.040 -14.292 277 H TYR 36 H TYR 36 -7.267 -5.301 -17.540 278 HA TYR 36 HA TYR 36 -6.759 -5.571 -19.721 279 1HB TYR 36 1HB TYR 36 -4.819 -7.223 -18.291 280 2HB TYR 36 2HB TYR 36 -5.184 -7.946 -19.829 281 HD1 TYR 36 HD1 TYR 36 -4.262 -4.660 -18.239 282 HD2 TYR 36 HD2 TYR 36 -4.052 -7.166 -21.746 283 HE1 TYR 36 HE1 TYR 36 -2.695 -3.036 -19.319 284 HE2 TYR 36 HE2 TYR 36 -2.501 -5.555 -22.813 285 HH TYR 36 HH TYR 36 -1.414 -3.548 -22.602 286 1HN NH2 37 1HN NH2 37 -6.819 -7.369 -21.693 287 2HN NH2 37 2HN NH2 37 -8.309 -8.291 -21.524 Start of MODEL 12 1 1H ALA 1 1H ALA 1 3.053 12.082 7.150 2 2H ALA 1 2H ALA 1 4.346 12.041 8.182 3 3H ALA 1 3H ALA 1 3.471 10.666 7.855 4 HA ALA 1 HA ALA 1 3.095 11.939 10.040 5 1HB ALA 1 1HB ALA 1 1.837 13.840 9.940 6 2HB ALA 1 2HB ALA 1 2.469 13.976 8.296 7 3HB ALA 1 3HB ALA 1 0.867 13.268 8.573 8 HA PRO 2 HA PRO 2 0.110 8.730 10.274 9 1HB PRO 2 1HB PRO 2 -1.920 9.619 11.957 10 2HB PRO 2 2HB PRO 2 -0.318 9.039 12.486 11 1HG PRO 2 1HG PRO 2 -1.348 11.832 12.359 12 2HG PRO 2 2HG PRO 2 -0.058 11.142 13.386 13 1HD PRO 2 1HD PRO 2 0.243 12.681 11.024 14 2HD PRO 2 2HD PRO 2 1.546 11.806 11.883 15 H LEU 3 H LEU 3 -1.581 11.843 9.811 16 HA LEU 3 HA LEU 3 -3.307 12.531 8.552 17 1HB LEU 3 1HB LEU 3 -2.058 10.442 6.822 18 2HB LEU 3 2HB LEU 3 -3.724 10.746 6.453 19 1HD1 LEU 3 1HD1 LEU 3 -4.515 12.929 5.808 20 2HD1 LEU 3 2HD1 LEU 3 -3.621 14.054 6.853 21 3HD1 LEU 3 3HD1 LEU 3 -3.382 14.069 5.089 22 1HD2 LEU 3 1HD2 LEU 3 -0.662 13.583 5.751 23 2HD2 LEU 3 2HD2 LEU 3 -1.369 13.772 7.373 24 3HD2 LEU 3 3HD2 LEU 3 -0.472 12.294 6.953 25 1HG LEU 3 1HG LEU 3 -2.233 12.021 5.068 26 H GLU 4 H GLU 4 -5.509 11.677 7.499 27 HA GLU 4 HA GLU 4 -6.645 9.635 9.320 28 1HB GLU 4 1HB GLU 4 -7.397 12.524 9.056 29 2HB GLU 4 2HB GLU 4 -8.734 11.410 8.948 30 1HG GLU 4 1HG GLU 4 -8.796 11.457 11.174 31 2HG GLU 4 2HG GLU 4 -7.469 10.327 11.127 32 HA PRO 5 HA PRO 5 -8.677 8.042 5.699 33 1HB PRO 5 1HB PRO 5 -10.928 6.872 6.724 34 2HB PRO 5 2HB PRO 5 -9.286 6.258 7.043 35 1HG PRO 5 1HG PRO 5 -11.071 7.897 8.830 36 2HG PRO 5 2HG PRO 5 -9.930 6.587 9.264 37 1HD PRO 5 1HD PRO 5 -9.465 9.362 9.415 38 2HD PRO 5 2HD PRO 5 -8.210 8.093 9.500 39 H GLU 6 H GLU 6 -9.405 10.885 6.812 40 HA GLU 6 HA GLU 6 -12.036 11.525 5.930 41 1HB GLU 6 1HB GLU 6 -11.365 13.772 6.027 42 2HB GLU 6 2HB GLU 6 -10.622 12.973 7.390 43 1HG GLU 6 1HG GLU 6 -8.491 13.358 6.673 44 2HG GLU 6 2HG GLU 6 -8.856 13.092 4.982 45 H TYR 7 H TYR 7 -11.999 13.391 4.089 46 HA TYR 7 HA TYR 7 -12.125 12.049 1.650 47 1HB TYR 7 1HB TYR 7 -12.405 14.782 2.670 48 2HB TYR 7 2HB TYR 7 -11.627 14.791 1.108 49 HD1 TYR 7 HD1 TYR 7 -14.366 12.556 2.480 50 HD2 TYR 7 HD2 TYR 7 -13.181 15.498 -0.440 51 HE1 TYR 7 HE1 TYR 7 -16.569 12.320 1.361 52 HE2 TYR 7 HE2 TYR 7 -15.408 15.283 -1.551 53 HH TYR 7 HH TYR 7 -17.914 13.056 -0.348 54 HA PRO 8 HA PRO 8 -7.939 11.853 0.239 55 1HB PRO 8 1HB PRO 8 -8.301 11.701 -2.504 56 2HB PRO 8 2HB PRO 8 -8.580 10.349 -1.370 57 1HG PRO 8 1HG PRO 8 -10.588 12.108 -2.732 58 2HG PRO 8 2HG PRO 8 -10.735 10.401 -2.220 59 1HD PRO 8 1HD PRO 8 -11.732 12.673 -0.858 60 2HD PRO 8 2HD PRO 8 -11.582 11.023 -0.185 61 H GLY 9 H GLY 9 -6.315 13.070 -0.947 62 1HA GLY 9 1HA GLY 9 -6.325 15.201 -2.578 63 2HA GLY 9 2HA GLY 9 -6.981 15.960 -1.123 64 H ASP 10 H ASP 10 -4.282 13.681 -1.920 65 HA ASP 10 HA ASP 10 -2.226 15.442 -1.042 66 1HB ASP 10 1HB ASP 10 -1.460 13.924 0.839 67 2HB ASP 10 2HB ASP 10 -2.861 14.915 1.172 68 H ASN 11 H ASN 11 -0.132 14.119 -0.944 69 HA ASN 11 HA ASN 11 -0.034 11.570 -2.308 70 1HB ASN 11 1HB ASN 11 0.416 14.017 -3.885 71 2HB ASN 11 2HB ASN 11 1.864 13.024 -3.842 72 1HD2 ASN 11 1HD2 ASN 11 -1.304 13.259 -5.155 73 2HD2 ASN 11 2HD2 ASN 11 -1.210 11.715 -6.026 74 H ALA 12 H ALA 12 0.723 11.062 -0.201 75 HA ALA 12 HA ALA 12 3.379 12.142 0.565 76 1HB ALA 12 1HB ALA 12 3.141 10.785 2.558 77 2HB ALA 12 2HB ALA 12 1.669 11.750 2.330 78 3HB ALA 12 3HB ALA 12 1.669 10.017 1.921 79 H THR 13 H THR 13 5.226 10.871 0.505 80 HA THR 13 HA THR 13 5.697 9.182 -1.649 81 HB THR 13 HB THR 13 7.783 8.560 -0.344 82 HG1 THR 13 HG1 THR 13 8.041 9.486 1.657 83 1HG2 THR 13 1HG2 THR 13 7.619 10.716 -1.689 84 2HG2 THR 13 2HG2 THR 13 7.189 11.545 -0.176 85 3HG2 THR 13 3HG2 THR 13 8.770 10.758 -0.337 86 HA PRO 14 HA PRO 14 4.155 5.240 -0.363 87 1HB PRO 14 1HB PRO 14 5.674 3.460 -1.816 88 2HB PRO 14 2HB PRO 14 4.442 4.543 -2.500 89 1HG PRO 14 1HG PRO 14 7.427 4.844 -2.559 90 2HG PRO 14 2HG PRO 14 6.209 5.303 -3.787 91 1HD PRO 14 1HD PRO 14 7.423 7.019 -1.914 92 2HD PRO 14 2HD PRO 14 5.948 7.378 -2.856 93 H GLU 15 H GLU 15 5.558 6.305 1.647 94 HA GLU 15 HA GLU 15 7.336 4.218 2.805 95 1HB GLU 15 1HB GLU 15 7.975 5.826 4.418 96 2HB GLU 15 2HB GLU 15 8.034 6.609 2.850 97 1HG GLU 15 1HG GLU 15 6.603 8.223 3.471 98 2HG GLU 15 2HG GLU 15 5.423 7.101 4.078 99 H GLN 16 H GLN 16 4.118 5.416 2.994 100 HA GLN 16 HA GLN 16 3.506 3.603 5.297 101 1HB GLN 16 1HB GLN 16 3.352 6.248 5.565 102 2HB GLN 16 2HB GLN 16 1.847 6.051 4.677 103 1HG GLN 16 1HG GLN 16 1.022 5.820 6.805 104 2HG GLN 16 2HG GLN 16 1.428 4.128 6.534 105 1HE2 GLN 16 1HE2 GLN 16 3.726 3.430 7.383 106 2HE2 GLN 16 2HE2 GLN 16 4.277 4.354 8.781 107 H MET 17 H MET 17 2.070 5.149 2.376 108 HA MET 17 HA MET 17 -0.146 3.410 2.140 109 1HB MET 17 1HB MET 17 1.128 5.493 0.546 110 2HB MET 17 2HB MET 17 0.710 4.136 -0.496 111 1HG MET 17 1HG MET 17 -1.221 5.485 1.426 112 2HG MET 17 2HG MET 17 -1.088 5.817 -0.301 113 1HE MET 17 1HE MET 17 -3.696 5.486 -0.289 114 2HE MET 17 2HE MET 17 -2.912 4.941 -1.793 115 3HE MET 17 3HE MET 17 -4.213 3.967 -1.067 116 H ALA 18 H ALA 18 3.212 2.732 1.479 117 HA ALA 18 HA ALA 18 3.014 0.556 -0.307 118 1HB ALA 18 1HB ALA 18 5.135 -0.188 0.875 119 2HB ALA 18 2HB ALA 18 5.145 1.469 0.258 120 3HB ALA 18 3HB ALA 18 4.910 1.171 1.998 121 H GLN 19 H GLN 19 2.086 0.725 3.106 122 HA GLN 19 HA GLN 19 1.842 -2.159 3.467 123 1HB GLN 19 1HB GLN 19 1.781 0.237 5.079 124 2HB GLN 19 2HB GLN 19 0.273 -0.587 5.356 125 1HG GLN 19 1HG GLN 19 2.871 -2.165 5.410 126 2HG GLN 19 2HG GLN 19 2.507 -1.077 6.741 127 1HE2 GLN 19 1HE2 GLN 19 2.794 -3.777 7.312 128 2HE2 GLN 19 2HE2 GLN 19 1.157 -4.365 7.689 129 H TYR 20 H TYR 20 -0.598 0.481 3.251 130 HA TYR 20 HA TYR 20 -2.876 -1.153 2.924 131 1HB TYR 20 1HB TYR 20 -2.136 1.692 2.330 132 2HB TYR 20 2HB TYR 20 -3.543 1.072 1.494 133 HD1 TYR 20 HD1 TYR 20 -2.713 2.940 4.241 134 HD2 TYR 20 HD2 TYR 20 -5.129 -0.475 3.160 135 HE1 TYR 20 HE1 TYR 20 -4.271 3.451 6.105 136 HE2 TYR 20 HE2 TYR 20 -6.673 0.031 5.049 137 HH TYR 20 HH TYR 20 -6.535 3.018 6.819 138 H ALA 21 H ALA 21 -0.728 0.186 0.359 139 HA ALA 21 HA ALA 21 -2.231 -0.794 -1.840 140 1HB ALA 21 1HB ALA 21 -0.347 -0.214 -3.147 141 2HB ALA 21 2HB ALA 21 -0.291 0.911 -1.781 142 3HB ALA 21 3HB ALA 21 0.792 -0.497 -1.808 143 H ALA 22 H ALA 22 0.412 -2.333 0.057 144 HA ALA 22 HA ALA 22 0.530 -4.796 -1.379 145 1HB ALA 22 1HB ALA 22 1.465 -3.754 1.248 146 2HB ALA 22 2HB ALA 22 1.146 -5.479 1.219 147 3HB ALA 22 3HB ALA 22 2.289 -4.776 0.058 148 H GLU 23 H GLU 23 -1.818 -3.599 0.996 149 HA GLU 23 HA GLU 23 -3.144 -6.161 1.355 150 1HB GLU 23 1HB GLU 23 -3.176 -3.879 2.815 151 2HB GLU 23 2HB GLU 23 -4.612 -3.598 1.826 152 1HG GLU 23 1HG GLU 23 -5.231 -6.079 2.507 153 2HG GLU 23 2HG GLU 23 -4.015 -5.854 3.761 154 H LEU 24 H LEU 24 -3.735 -3.245 -0.638 155 HA LEU 24 HA LEU 24 -6.143 -4.057 -1.845 156 1HB LEU 24 1HB LEU 24 -4.380 -1.874 -2.094 157 2HB LEU 24 2HB LEU 24 -4.384 -2.574 -3.696 158 1HD1 LEU 24 1HD1 LEU 24 -6.578 -2.939 -4.881 159 2HD1 LEU 24 2HD1 LEU 24 -7.668 -3.385 -3.562 160 3HD1 LEU 24 3HD1 LEU 24 -7.937 -1.882 -4.458 161 1HD2 LEU 24 1HD2 LEU 24 -7.691 -0.598 -1.945 162 2HD2 LEU 24 2HD2 LEU 24 -7.694 -2.320 -1.502 163 3HD2 LEU 24 3HD2 LEU 24 -6.373 -1.270 -0.970 164 1HG LEU 24 1HG LEU 24 -6.022 -0.835 -3.535 165 H ARG 25 H ARG 25 -2.822 -4.757 -2.926 166 HA ARG 25 HA ARG 25 -3.391 -6.282 -5.266 167 1HB ARG 25 1HB ARG 25 -1.154 -5.739 -4.798 168 2HB ARG 25 2HB ARG 25 -1.199 -6.396 -3.173 169 1HG ARG 25 1HG ARG 25 -1.595 -8.291 -5.519 170 2HG ARG 25 2HG ARG 25 -0.001 -7.652 -5.196 171 1HD ARG 25 1HD ARG 25 0.333 -9.248 -3.728 172 2HD ARG 25 2HD ARG 25 -0.811 -8.462 -2.644 173 HE ARG 25 HNE ARG 25 -2.493 -9.942 -4.160 174 1HH1 ARG 25 2HH2 ARG 25 0.517 -10.881 -2.682 175 2HH1 ARG 25 1HH2 ARG 25 0.060 -12.522 -2.344 176 1HH2 ARG 25 2HH1 ARG 25 -3.108 -12.112 -3.768 177 2HH2 ARG 25 1HH1 ARG 25 -2.000 -13.194 -2.976 178 H ARG 26 H ARG 26 -3.801 -7.204 -1.900 179 HA ARG 26 HA ARG 26 -4.317 -10.055 -2.513 180 1HB ARG 26 1HB ARG 26 -5.085 -8.826 0.131 181 2HB ARG 26 2HB ARG 26 -4.449 -10.432 -0.241 182 1HG ARG 26 1HG ARG 26 -2.249 -9.179 -0.866 183 2HG ARG 26 2HG ARG 26 -2.999 -7.800 -0.066 184 1HD ARG 26 1HD ARG 26 -3.146 -9.015 2.037 185 2HD ARG 26 2HD ARG 26 -2.457 -10.458 1.278 186 HE ARG 26 HNE ARG 26 -1.048 -8.086 2.195 187 1HH1 ARG 26 2HH2 ARG 26 -0.789 -10.603 -0.193 188 2HH1 ARG 26 1HH2 ARG 26 0.967 -10.573 -0.218 189 1HH2 ARG 26 2HH1 ARG 26 1.198 -7.953 2.013 190 2HH2 ARG 26 1HH1 ARG 26 2.035 -8.985 0.895 191 H TYR 27 H TYR 27 -6.096 -7.171 -1.535 192 HA TYR 27 HA TYR 27 -8.712 -8.116 -1.515 193 1HB TYR 27 1HB TYR 27 -7.651 -5.729 -1.069 194 2HB TYR 27 2HB TYR 27 -8.118 -5.435 -2.737 195 HD1 TYR 27 HD1 TYR 27 -9.239 -5.856 0.699 196 HD2 TYR 27 HD2 TYR 27 -10.576 -5.629 -3.403 197 HE1 TYR 27 HE1 TYR 27 -11.554 -5.368 1.475 198 HE2 TYR 27 HE2 TYR 27 -12.886 -5.143 -2.620 199 HH TYR 27 HH TYR 27 -14.220 -4.725 -0.798 200 H ILE 28 H ILE 28 -6.920 -6.858 -4.374 201 HA ILE 28 HA ILE 28 -8.834 -7.191 -6.380 202 HB ILE 28 HB ILE 28 -5.828 -7.476 -6.335 203 1HG1 ILE 28 1HG1 ILE 28 -7.698 -5.378 -7.536 204 2HG1 ILE 28 2HG1 ILE 28 -6.948 -5.271 -5.965 205 1HG2 ILE 28 1HG2 ILE 28 -7.528 -7.776 -8.832 206 2HG2 ILE 28 2HG2 ILE 28 -5.799 -7.426 -8.841 207 3HG2 ILE 28 3HG2 ILE 28 -6.394 -8.940 -8.176 208 1HD1 ILE 28 1HD1 ILE 28 -5.734 -4.802 -8.620 209 2HD1 ILE 28 2HD1 ILE 28 -5.339 -4.108 -7.035 210 3HD1 ILE 28 3HD1 ILE 28 -4.708 -5.702 -7.480 211 H ASN 29 H ASN 29 -6.512 -9.721 -5.361 212 HA ASN 29 HA ASN 29 -7.611 -11.780 -7.012 213 1HB ASN 29 1HB ASN 29 -5.346 -11.719 -5.834 214 2HB ASN 29 2HB ASN 29 -6.196 -12.142 -4.338 215 1HD2 ASN 29 1HD2 ASN 29 -5.541 -14.327 -4.000 216 2HD2 ASN 29 2HD2 ASN 29 -5.717 -15.515 -5.303 217 H MET 30 H MET 30 -8.396 -10.731 -3.706 218 HA MET 30 HA MET 30 -10.471 -12.724 -3.244 219 1HB MET 30 1HB MET 30 -9.458 -10.244 -1.833 220 2HB MET 30 2HB MET 30 -10.967 -11.001 -1.320 221 1HG MET 30 1HG MET 30 -9.806 -13.161 -1.043 222 2HG MET 30 2HG MET 30 -8.294 -12.431 -1.588 223 1HE MET 30 1HE MET 30 -10.410 -12.613 2.259 224 2HE MET 30 2HE MET 30 -10.757 -10.933 1.786 225 3HE MET 30 3HE MET 30 -11.190 -12.275 0.701 226 H LEU 31 H LEU 31 -10.466 -9.862 -5.083 227 HA LEU 31 HA LEU 31 -13.429 -9.613 -5.068 228 1HB LEU 31 1HB LEU 31 -12.651 -7.502 -4.696 229 2HB LEU 31 2HB LEU 31 -11.107 -7.816 -5.449 230 1HD1 LEU 31 1HD1 LEU 31 -14.306 -7.230 -8.005 231 2HD1 LEU 31 2HD1 LEU 31 -14.597 -7.456 -6.283 232 3HD1 LEU 31 3HD1 LEU 31 -14.309 -5.825 -6.931 233 1HD2 LEU 31 1HD2 LEU 31 -12.268 -5.123 -5.889 234 2HD2 LEU 31 2HD2 LEU 31 -10.772 -5.835 -6.528 235 3HD2 LEU 31 3HD2 LEU 31 -11.956 -5.173 -7.649 236 1HG LEU 31 1HG LEU 31 -12.115 -7.570 -7.679 237 H THR 32 H THR 32 -11.002 -11.224 -6.780 238 HA THR 32 HA THR 32 -10.866 -12.243 -8.811 239 HB THR 32 HB THR 32 -13.860 -11.922 -9.138 240 HG1 THR 32 HG1 THR 32 -13.377 -12.681 -7.052 241 1HG2 THR 32 1HG2 THR 32 -13.822 -14.016 -10.248 242 2HG2 THR 32 2HG2 THR 32 -12.475 -13.134 -10.972 243 3HG2 THR 32 3HG2 THR 32 -12.155 -14.368 -9.742 244 H ARG 33 H ARG 33 -10.798 -9.224 -8.552 245 HA ARG 33 HA ARG 33 -10.651 -8.603 -11.365 246 1HB ARG 33 1HB ARG 33 -13.032 -7.752 -9.795 247 2HB ARG 33 2HB ARG 33 -12.187 -6.392 -10.483 248 1HG ARG 33 1HG ARG 33 -13.334 -6.753 -12.339 249 2HG ARG 33 2HG ARG 33 -12.237 -8.073 -12.671 250 1HD ARG 33 1HD ARG 33 -13.920 -9.564 -12.550 251 2HD ARG 33 2HD ARG 33 -14.276 -9.098 -10.901 252 HE ARG 33 HNE ARG 33 -16.015 -7.744 -11.618 253 1HH1 ARG 33 2HH2 ARG 33 -14.141 -8.601 -14.426 254 2HH1 ARG 33 1HH2 ARG 33 -15.320 -8.020 -15.569 255 1HH2 ARG 33 2HH1 ARG 33 -17.520 -6.945 -13.104 256 2HH2 ARG 33 1HH1 ARG 33 -17.186 -7.064 -14.805 257 HA PRO 34 HA PRO 34 -7.677 -5.744 -9.682 258 1HB PRO 34 1HB PRO 34 -7.193 -4.138 -11.856 259 2HB PRO 34 2HB PRO 34 -6.606 -5.813 -11.685 260 1HG PRO 34 1HG PRO 34 -8.878 -4.775 -13.342 261 2HG PRO 34 2HG PRO 34 -7.789 -6.166 -13.639 262 1HD PRO 34 1HD PRO 34 -10.420 -6.235 -12.557 263 2HD PRO 34 2HD PRO 34 -9.248 -7.587 -12.610 264 H ARG 35 H ARG 35 -7.262 -3.256 -9.733 265 HA ARG 35 HA ARG 35 -9.662 -1.600 -9.772 266 1HB ARG 35 1HB ARG 35 -9.609 -2.890 -7.525 267 2HB ARG 35 2HB ARG 35 -8.240 -1.889 -7.091 268 1HG ARG 35 1HG ARG 35 -9.594 -0.155 -6.584 269 2HG ARG 35 2HG ARG 35 -10.349 -0.179 -8.178 270 1HD ARG 35 1HD ARG 35 -11.834 -2.037 -7.466 271 2HD ARG 35 2HD ARG 35 -11.149 -1.973 -5.842 272 HE ARG 35 HNE ARG 35 -13.165 -0.245 -6.965 273 1HH1 ARG 35 2HH2 ARG 35 -10.516 -0.097 -4.710 274 2HH1 ARG 35 1HH2 ARG 35 -11.090 1.332 -3.894 275 1HH2 ARG 35 2HH1 ARG 35 -14.008 1.508 -5.824 276 2HH2 ARG 35 1HH1 ARG 35 -13.112 2.118 -4.464 277 H TYR 36 H TYR 36 -8.434 -0.504 -11.348 278 HA TYR 36 HA TYR 36 -7.152 1.172 -12.144 279 1HB TYR 36 1HB TYR 36 -8.302 2.038 -9.815 280 2HB TYR 36 2HB TYR 36 -6.633 2.406 -9.487 281 HD1 TYR 36 HD1 TYR 36 -9.626 3.274 -11.335 282 HD2 TYR 36 HD2 TYR 36 -5.378 3.956 -11.067 283 HE1 TYR 36 HE1 TYR 36 -9.896 5.391 -12.607 284 HE2 TYR 36 HE2 TYR 36 -5.646 6.082 -12.366 285 HH TYR 36 HH TYR 36 -8.833 7.373 -13.189 286 1HN NH2 37 1HN NH2 37 -5.341 -0.174 -12.908 287 2HN NH2 37 2HN NH2 37 -3.873 -0.161 -11.917 Start of MODEL 13 1 1H ALA 1 1H ALA 1 -10.160 5.665 21.752 2 2H ALA 1 2H ALA 1 -10.022 4.222 20.965 3 3H ALA 1 3H ALA 1 -9.052 4.574 22.262 4 HA ALA 1 HA ALA 1 -7.921 4.765 20.081 5 1HB ALA 1 1HB ALA 1 -8.479 6.879 18.816 6 2HB ALA 1 2HB ALA 1 -9.769 5.666 18.789 7 3HB ALA 1 3HB ALA 1 -9.894 7.081 19.862 8 HA PRO 2 HA PRO 2 -5.302 7.211 22.635 9 1HB PRO 2 1HB PRO 2 -3.263 7.920 20.897 10 2HB PRO 2 2HB PRO 2 -3.502 6.300 21.568 11 1HG PRO 2 1HG PRO 2 -4.136 7.289 18.813 12 2HG PRO 2 2HG PRO 2 -3.650 5.659 19.355 13 1HD PRO 2 1HD PRO 2 -6.271 6.541 18.772 14 2HD PRO 2 2HD PRO 2 -5.837 5.031 19.619 15 H LEU 3 H LEU 3 -4.614 9.152 19.761 16 HA LEU 3 HA LEU 3 -6.533 11.204 20.212 17 1HB LEU 3 1HB LEU 3 -5.109 12.997 20.862 18 2HB LEU 3 2HB LEU 3 -5.008 11.755 22.087 19 1HD1 LEU 3 1HD1 LEU 3 -2.962 13.104 22.882 20 2HD1 LEU 3 2HD1 LEU 3 -1.597 13.320 21.760 21 3HD1 LEU 3 3HD1 LEU 3 -3.116 14.170 21.463 22 1HD2 LEU 3 1HD2 LEU 3 -2.969 10.436 22.402 23 2HD2 LEU 3 2HD2 LEU 3 -2.554 10.032 20.714 24 3HD2 LEU 3 3HD2 LEU 3 -1.433 10.977 21.686 25 1HG LEU 3 1HG LEU 3 -2.862 12.260 19.968 26 H GLU 4 H GLU 4 -6.853 12.171 18.234 27 HA GLU 4 HA GLU 4 -4.642 12.382 16.359 28 1HB GLU 4 1HB GLU 4 -5.857 11.332 14.519 29 2HB GLU 4 2HB GLU 4 -5.529 10.174 15.794 30 1HG GLU 4 1HG GLU 4 -7.830 10.204 16.541 31 2HG GLU 4 2HG GLU 4 -8.217 11.587 15.509 32 HA PRO 5 HA PRO 5 -7.021 16.063 15.455 33 1HB PRO 5 1HB PRO 5 -6.111 16.709 12.917 34 2HB PRO 5 2HB PRO 5 -5.218 16.991 14.435 35 1HG PRO 5 1HG PRO 5 -4.768 14.896 12.355 36 2HG PRO 5 2HG PRO 5 -3.611 15.633 13.504 37 1HD PRO 5 1HD PRO 5 -4.904 13.113 13.727 38 2HD PRO 5 2HD PRO 5 -3.936 13.932 14.985 39 H GLU 6 H GLU 6 -7.714 13.155 14.045 40 HA GLU 6 HA GLU 6 -9.402 12.231 12.975 41 1HB GLU 6 1HB GLU 6 -10.616 13.670 14.674 42 2HB GLU 6 2HB GLU 6 -11.047 14.742 13.346 43 1HG GLU 6 1HG GLU 6 -12.568 13.282 12.472 44 2HG GLU 6 2HG GLU 6 -11.559 11.871 12.756 45 H TYR 7 H TYR 7 -8.464 11.915 11.031 46 HA TYR 7 HA TYR 7 -9.351 13.696 8.814 47 1HB TYR 7 1HB TYR 7 -6.998 14.224 9.932 48 2HB TYR 7 2HB TYR 7 -6.438 12.955 8.878 49 HD1 TYR 7 HD1 TYR 7 -7.516 13.238 6.308 50 HD2 TYR 7 HD2 TYR 7 -6.864 16.383 9.190 51 HE1 TYR 7 HE1 TYR 7 -7.443 14.925 4.468 52 HE2 TYR 7 HE2 TYR 7 -6.747 18.049 7.354 53 HH TYR 7 HH TYR 7 -6.909 18.395 5.098 54 HA PRO 8 HA PRO 8 -9.586 9.234 7.668 55 1HB PRO 8 1HB PRO 8 -12.178 9.247 6.701 56 2HB PRO 8 2HB PRO 8 -11.723 8.898 8.391 57 1HG PRO 8 1HG PRO 8 -12.940 11.378 7.256 58 2HG PRO 8 2HG PRO 8 -13.049 10.710 8.911 59 1HD PRO 8 1HD PRO 8 -11.365 12.821 8.004 60 2HD PRO 8 2HD PRO 8 -11.293 12.011 9.595 61 H GLY 9 H GLY 9 -9.161 8.455 5.634 62 1HA GLY 9 1HA GLY 9 -9.841 9.236 3.115 63 2HA GLY 9 2HA GLY 9 -8.563 10.383 3.581 64 H ASP 10 H ASP 10 -7.518 9.213 1.711 65 HA ASP 10 HA ASP 10 -5.543 7.400 2.711 66 1HB ASP 10 1HB ASP 10 -7.611 5.865 2.256 67 2HB ASP 10 2HB ASP 10 -7.290 6.136 0.557 68 H ASN 11 H ASN 11 -4.310 9.213 1.907 69 HA ASN 11 HA ASN 11 -3.318 8.857 -0.737 70 1HB ASN 11 1HB ASN 11 -5.629 10.248 -0.977 71 2HB ASN 11 2HB ASN 11 -4.584 11.598 -0.589 72 1HD2 ASN 11 1HD2 ASN 11 -3.359 12.455 -2.328 73 2HD2 ASN 11 2HD2 ASN 11 -3.242 11.559 -3.858 74 H ALA 12 H ALA 12 -1.223 8.953 0.021 75 HA ALA 12 HA ALA 12 -0.099 11.496 0.619 76 1HB ALA 12 1HB ALA 12 0.788 10.319 2.987 77 2HB ALA 12 2HB ALA 12 -0.511 11.509 2.849 78 3HB ALA 12 3HB ALA 12 -0.894 9.783 2.927 79 H THR 13 H THR 13 2.241 10.892 1.614 80 HA THR 13 HA THR 13 3.887 9.867 -0.334 81 HB THR 13 HB THR 13 5.498 9.610 1.599 82 HG1 THR 13 HG1 THR 13 3.825 8.994 3.125 83 1HG2 THR 13 1HG2 THR 13 4.982 11.872 0.505 84 2HG2 THR 13 2HG2 THR 13 3.916 12.186 1.895 85 3HG2 THR 13 3HG2 THR 13 5.645 11.912 2.152 86 HA PRO 14 HA PRO 14 3.430 5.506 -0.273 87 1HB PRO 14 1HB PRO 14 5.957 4.601 -0.964 88 2HB PRO 14 2HB PRO 14 4.756 5.292 -2.086 89 1HG PRO 14 1HG PRO 14 7.212 6.562 -0.958 90 2HG PRO 14 2HG PRO 14 6.371 6.884 -2.504 91 1HD PRO 14 1HD PRO 14 6.210 8.403 -0.122 92 2HD PRO 14 2HD PRO 14 5.144 8.561 -1.548 93 H GLU 15 H GLU 15 5.329 7.020 2.051 94 HA GLU 15 HA GLU 15 6.481 4.973 3.582 95 1HB GLU 15 1HB GLU 15 5.189 7.384 4.860 96 2HB GLU 15 2HB GLU 15 6.673 6.548 5.289 97 1HG GLU 15 1HG GLU 15 7.195 7.593 2.698 98 2HG GLU 15 2HG GLU 15 6.215 8.812 3.488 99 H GLN 16 H GLN 16 3.174 5.724 3.111 100 HA GLN 16 HA GLN 16 2.386 3.688 5.158 101 1HB GLN 16 1HB GLN 16 1.784 6.211 5.554 102 2HB GLN 16 2HB GLN 16 0.541 5.949 4.337 103 1HG GLN 16 1HG GLN 16 -0.785 4.776 5.763 104 2HG GLN 16 2HG GLN 16 0.545 3.772 6.315 105 1HE2 GLN 16 1HE2 GLN 16 -0.663 3.932 8.419 106 2HE2 GLN 16 2HE2 GLN 16 -0.161 5.283 9.431 107 H MET 17 H MET 17 1.603 5.158 1.989 108 HA MET 17 HA MET 17 -0.385 3.356 1.180 109 1HB MET 17 1HB MET 17 1.126 5.463 0.006 110 2HB MET 17 2HB MET 17 1.368 4.069 -1.051 111 1HG MET 17 1HG MET 17 -1.368 4.927 -0.054 112 2HG MET 17 2HG MET 17 -0.650 5.597 -1.513 113 1HE MET 17 1HE MET 17 -3.221 2.147 -1.072 114 2HE MET 17 2HE MET 17 -3.156 3.780 -0.386 115 3HE MET 17 3HE MET 17 -3.666 3.541 -2.071 116 H ALA 18 H ALA 18 3.135 2.777 1.348 117 HA ALA 18 HA ALA 18 3.286 0.355 -0.094 118 1HB ALA 18 1HB ALA 18 4.763 1.599 2.230 119 2HB ALA 18 2HB ALA 18 5.093 -0.084 1.818 120 3HB ALA 18 3HB ALA 18 5.338 1.184 0.599 121 H GLN 19 H GLN 19 1.785 0.928 3.064 122 HA GLN 19 HA GLN 19 1.636 -1.936 3.731 123 1HB GLN 19 1HB GLN 19 1.470 0.566 5.139 124 2HB GLN 19 2HB GLN 19 -0.102 -0.184 5.313 125 1HG GLN 19 1HG GLN 19 2.344 -1.904 5.782 126 2HG GLN 19 2HG GLN 19 1.974 -0.643 6.952 127 1HE2 GLN 19 1HE2 GLN 19 1.294 -1.969 8.700 128 2HE2 GLN 19 2HE2 GLN 19 -0.183 -2.932 8.534 129 H TYR 20 H TYR 20 -0.622 0.687 2.808 130 HA TYR 20 HA TYR 20 -2.953 -0.956 2.590 131 1HB TYR 20 1HB TYR 20 -2.129 1.752 1.593 132 2HB TYR 20 2HB TYR 20 -3.460 0.951 0.774 133 HD1 TYR 20 HD1 TYR 20 -5.525 1.708 1.419 134 HD2 TYR 20 HD2 TYR 20 -2.435 1.277 4.410 135 HE1 TYR 20 HE1 TYR 20 -7.113 2.441 3.165 136 HE2 TYR 20 HE2 TYR 20 -4.041 2.042 6.157 137 HH TYR 20 HH TYR 20 -6.432 3.743 5.698 138 H ALA 21 H ALA 21 -0.698 0.108 -0.026 139 HA ALA 21 HA ALA 21 -1.795 -1.165 -2.213 140 1HB ALA 21 1HB ALA 21 0.667 -1.341 -2.969 141 2HB ALA 21 2HB ALA 21 0.075 0.273 -2.521 142 3HB ALA 21 3HB ALA 21 1.088 -0.661 -1.392 143 H ALA 22 H ALA 22 0.228 -2.695 0.306 144 HA ALA 22 HA ALA 22 0.512 -5.254 -0.902 145 1HB ALA 22 1HB ALA 22 0.960 -6.047 1.381 146 2HB ALA 22 2HB ALA 22 1.833 -4.529 1.054 147 3HB ALA 22 3HB ALA 22 0.369 -4.530 2.057 148 H GLU 23 H GLU 23 -1.790 -4.445 1.787 149 HA GLU 23 HA GLU 23 -3.402 -6.732 1.454 150 1HB GLU 23 1HB GLU 23 -3.438 -4.496 3.165 151 2HB GLU 23 2HB GLU 23 -4.962 -4.397 2.295 152 1HG GLU 23 1HG GLU 23 -4.841 -7.114 2.972 153 2HG GLU 23 2HG GLU 23 -4.045 -6.347 4.335 154 H LEU 24 H LEU 24 -3.650 -3.578 -0.172 155 HA LEU 24 HA LEU 24 -6.059 -3.963 -1.556 156 1HB LEU 24 1HB LEU 24 -4.253 -1.923 -1.370 157 2HB LEU 24 2HB LEU 24 -3.846 -2.497 -2.968 158 1HD1 LEU 24 1HD1 LEU 24 -7.011 -3.246 -3.623 159 2HD1 LEU 24 2HD1 LEU 24 -7.262 -1.658 -4.357 160 3HD1 LEU 24 3HD1 LEU 24 -5.776 -2.568 -4.709 161 1HD2 LEU 24 1HD2 LEU 24 -6.924 -0.268 -1.526 162 2HD2 LEU 24 2HD2 LEU 24 -7.807 -1.766 -1.857 163 3HD2 LEU 24 3HD2 LEU 24 -6.489 -1.751 -0.677 164 1HG LEU 24 1HG LEU 24 -5.415 -0.710 -3.109 165 H ARG 25 H ARG 25 -2.728 -4.706 -2.749 166 HA ARG 25 HA ARG 25 -3.445 -5.922 -5.218 167 1HB ARG 25 1HB ARG 25 -1.170 -5.499 -4.844 168 2HB ARG 25 2HB ARG 25 -1.135 -6.283 -3.282 169 1HG ARG 25 1HG ARG 25 -1.734 -7.945 -5.742 170 2HG ARG 25 2HG ARG 25 -0.086 -7.437 -5.420 171 1HD ARG 25 1HD ARG 25 0.225 -9.030 -3.880 172 2HD ARG 25 2HD ARG 25 -1.140 -8.460 -2.944 173 HE ARG 25 HNE ARG 25 -2.400 -10.213 -3.707 174 1HH1 ARG 25 2HH2 ARG 25 0.204 -9.849 -5.999 175 2HH1 ARG 25 1HH2 ARG 25 -0.201 -11.293 -6.878 176 1HH2 ARG 25 2HH1 ARG 25 -2.896 -12.096 -4.844 177 2HH2 ARG 25 1HH1 ARG 25 -1.909 -12.572 -6.184 178 H ARG 26 H ARG 26 -3.562 -7.236 -1.954 179 HA ARG 26 HA ARG 26 -4.316 -9.942 -2.817 180 1HB ARG 26 1HB ARG 26 -4.989 -8.966 -0.040 181 2HB ARG 26 2HB ARG 26 -4.468 -10.557 -0.606 182 1HG ARG 26 1HG ARG 26 -2.214 -9.388 -1.176 183 2HG ARG 26 2HG ARG 26 -2.846 -8.072 -0.175 184 1HD ARG 26 1HD ARG 26 -2.668 -9.197 1.783 185 2HD ARG 26 2HD ARG 26 -2.783 -10.796 1.007 186 HE ARG 26 HNE ARG 26 -0.437 -9.517 0.051 187 1HH1 ARG 26 2HH2 ARG 26 -1.582 -10.777 3.087 188 2HH1 ARG 26 1HH2 ARG 26 0.001 -11.203 3.667 189 1HH2 ARG 26 2HH1 ARG 26 1.606 -10.221 0.720 190 2HH2 ARG 26 1HH1 ARG 26 1.777 -10.939 2.293 191 H TYR 27 H TYR 27 -6.065 -7.169 -1.477 192 HA TYR 27 HA TYR 27 -8.668 -8.046 -1.456 193 1HB TYR 27 1HB TYR 27 -7.596 -5.764 -0.792 194 2HB TYR 27 2HB TYR 27 -7.970 -5.271 -2.436 195 HD1 TYR 27 HD1 TYR 27 -9.389 -6.513 0.761 196 HD2 TYR 27 HD2 TYR 27 -10.233 -4.671 -3.049 197 HE1 TYR 27 HE1 TYR 27 -11.713 -6.006 1.518 198 HE2 TYR 27 HE2 TYR 27 -12.547 -4.159 -2.289 199 HH TYR 27 HH TYR 27 -14.148 -4.648 -0.664 200 H ILE 28 H ILE 28 -6.965 -6.632 -4.267 201 HA ILE 28 HA ILE 28 -9.033 -6.839 -6.205 202 HB ILE 28 HB ILE 28 -6.003 -6.956 -6.379 203 1HG1 ILE 28 1HG1 ILE 28 -8.033 -4.831 -7.224 204 2HG1 ILE 28 2HG1 ILE 28 -7.191 -4.840 -5.678 205 1HG2 ILE 28 1HG2 ILE 28 -6.258 -6.626 -8.869 206 2HG2 ILE 28 2HG2 ILE 28 -6.740 -8.221 -8.325 207 3HG2 ILE 28 3HG2 ILE 28 -7.976 -7.015 -8.680 208 1HD1 ILE 28 1HD1 ILE 28 -5.924 -4.476 -8.410 209 2HD1 ILE 28 2HD1 ILE 28 -6.019 -3.316 -7.081 210 3HD1 ILE 28 3HD1 ILE 28 -4.995 -4.757 -6.915 211 H ASN 29 H ASN 29 -6.446 -9.275 -5.589 212 HA ASN 29 HA ASN 29 -7.583 -11.283 -7.285 213 1HB ASN 29 1HB ASN 29 -5.222 -11.188 -6.444 214 2HB ASN 29 2HB ASN 29 -5.804 -11.631 -4.833 215 1HD2 ASN 29 1HD2 ASN 29 -5.272 -13.810 -4.472 216 2HD2 ASN 29 2HD2 ASN 29 -5.479 -15.019 -5.736 217 H MET 30 H MET 30 -8.139 -10.489 -3.898 218 HA MET 30 HA MET 30 -9.930 -12.674 -3.249 219 1HB MET 30 1HB MET 30 -8.873 -10.187 -1.967 220 2HB MET 30 2HB MET 30 -10.444 -10.678 -1.413 221 1HG MET 30 1HG MET 30 -8.185 -12.685 -1.633 222 2HG MET 30 2HG MET 30 -8.321 -11.629 -0.227 223 1HE MET 30 1HE MET 30 -9.988 -11.970 1.766 224 2HE MET 30 2HE MET 30 -11.046 -11.192 0.574 225 3HE MET 30 3HE MET 30 -11.627 -12.604 1.469 226 H LEU 31 H LEU 31 -10.437 -9.864 -5.121 227 HA LEU 31 HA LEU 31 -13.388 -10.037 -4.747 228 1HB LEU 31 1HB LEU 31 -11.956 -7.896 -4.432 229 2HB LEU 31 2HB LEU 31 -11.842 -7.851 -6.176 230 1HD1 LEU 31 1HD1 LEU 31 -14.708 -5.745 -4.361 231 2HD1 LEU 31 2HD1 LEU 31 -14.329 -7.115 -3.304 232 3HD1 LEU 31 3HD1 LEU 31 -13.027 -6.072 -3.909 233 1HD2 LEU 31 1HD2 LEU 31 -13.169 -6.061 -6.878 234 2HD2 LEU 31 2HD2 LEU 31 -14.194 -7.388 -7.474 235 3HD2 LEU 31 3HD2 LEU 31 -14.930 -6.056 -6.588 236 1HG LEU 31 1HG LEU 31 -14.641 -8.207 -5.304 237 H THR 32 H THR 32 -10.997 -11.284 -6.661 238 HA THR 32 HA THR 32 -10.828 -12.186 -8.749 239 HB THR 32 HB THR 32 -13.859 -12.440 -8.606 240 HG1 THR 32 HG1 THR 32 -11.748 -13.834 -7.367 241 1HG2 THR 32 1HG2 THR 32 -13.046 -13.344 -10.728 242 2HG2 THR 32 2HG2 THR 32 -11.707 -14.181 -9.902 243 3HG2 THR 32 3HG2 THR 32 -13.391 -14.685 -9.640 244 H ARG 33 H ARG 33 -11.190 -9.250 -8.489 245 HA ARG 33 HA ARG 33 -11.577 -8.683 -11.308 246 1HB ARG 33 1HB ARG 33 -13.754 -8.285 -9.477 247 2HB ARG 33 2HB ARG 33 -13.090 -6.691 -9.776 248 1HG ARG 33 1HG ARG 33 -13.211 -7.846 -12.346 249 2HG ARG 33 2HG ARG 33 -14.599 -8.543 -11.547 250 1HD ARG 33 1HD ARG 33 -15.765 -6.626 -11.704 251 2HD ARG 33 2HD ARG 33 -14.454 -5.661 -11.007 252 HE ARG 33 HNE ARG 33 -13.666 -6.282 -13.633 253 1HH1 ARG 33 2HH2 ARG 33 -16.192 -4.421 -12.161 254 2HH1 ARG 33 1HH2 ARG 33 -16.271 -3.242 -13.447 255 1HH2 ARG 33 2HH1 ARG 33 -13.791 -4.873 -15.318 256 2HH2 ARG 33 1HH1 ARG 33 -14.894 -3.529 -15.252 257 HA PRO 34 HA PRO 34 -8.469 -5.637 -10.218 258 1HB PRO 34 1HB PRO 34 -8.458 -4.116 -12.502 259 2HB PRO 34 2HB PRO 34 -7.772 -5.760 -12.397 260 1HG PRO 34 1HG PRO 34 -10.349 -4.871 -13.640 261 2HG PRO 34 2HG PRO 34 -9.272 -6.229 -14.092 262 1HD PRO 34 1HD PRO 34 -11.643 -6.324 -12.528 263 2HD PRO 34 2HD PRO 34 -10.478 -7.661 -12.790 264 H ARG 35 H ARG 35 -8.241 -3.167 -10.434 265 HA ARG 35 HA ARG 35 -10.609 -1.505 -10.100 266 1HB ARG 35 1HB ARG 35 -9.302 -2.800 -7.775 267 2HB ARG 35 2HB ARG 35 -9.338 -1.074 -7.602 268 1HG ARG 35 1HG ARG 35 -11.939 -2.327 -8.452 269 2HG ARG 35 2HG ARG 35 -11.333 -2.740 -6.858 270 1HD ARG 35 1HD ARG 35 -12.440 -0.897 -6.209 271 2HD ARG 35 2HD ARG 35 -10.962 -0.072 -6.696 272 HE ARG 35 HNE ARG 35 -12.857 -0.325 -8.882 273 1HH1 ARG 35 2HH2 ARG 35 -12.061 1.665 -6.121 274 2HH1 ARG 35 1HH2 ARG 35 -13.041 3.012 -6.640 275 1HH2 ARG 35 2HH1 ARG 35 -14.133 1.472 -9.542 276 2HH2 ARG 35 1HH1 ARG 35 -14.146 2.890 -8.552 277 H TYR 36 H TYR 36 -9.565 -0.377 -11.795 278 HA TYR 36 HA TYR 36 -8.255 1.237 -12.701 279 1HB TYR 36 1HB TYR 36 -9.026 2.069 -9.985 280 2HB TYR 36 2HB TYR 36 -7.626 2.926 -10.567 281 HD1 TYR 36 HD1 TYR 36 -11.191 2.866 -10.654 282 HD2 TYR 36 HD2 TYR 36 -7.695 3.907 -12.952 283 HE1 TYR 36 HE1 TYR 36 -12.534 4.524 -11.940 284 HE2 TYR 36 HE2 TYR 36 -9.056 5.557 -14.257 285 HH TYR 36 HH TYR 36 -12.356 6.409 -13.393 286 1HN NH2 37 1HN NH2 37 -6.486 -0.280 -13.295 287 2HN NH2 37 2HN NH2 37 -4.957 -0.021 -12.434 Start of MODEL 14 1 1H ALA 1 1H ALA 1 -16.213 -2.843 10.215 2 2H ALA 1 2H ALA 1 -15.794 -1.384 9.564 3 3H ALA 1 3H ALA 1 -17.354 -1.681 9.996 4 HA ALA 1 HA ALA 1 -16.880 -3.690 8.295 5 1HB ALA 1 1HB ALA 1 -18.043 -0.977 7.540 6 2HB ALA 1 2HB ALA 1 -18.372 -2.547 6.779 7 3HB ALA 1 3HB ALA 1 -18.911 -2.239 8.440 8 HA PRO 2 HA PRO 2 -13.142 -1.912 6.340 9 1HB PRO 2 1HB PRO 2 -11.847 -4.265 5.748 10 2HB PRO 2 2HB PRO 2 -11.814 -3.470 7.337 11 1HG PRO 2 1HG PRO 2 -13.391 -5.879 6.487 12 2HG PRO 2 2HG PRO 2 -12.687 -5.482 8.083 13 1HD PRO 2 1HD PRO 2 -15.387 -5.137 7.297 14 2HD PRO 2 2HD PRO 2 -14.612 -4.428 8.743 15 H LEU 3 H LEU 3 -14.988 -1.258 4.828 16 HA LEU 3 HA LEU 3 -14.414 -2.365 2.194 17 1HB LEU 3 1HB LEU 3 -16.591 -3.436 3.727 18 2HB LEU 3 2HB LEU 3 -17.348 -2.501 2.474 19 1HD1 LEU 3 1HD1 LEU 3 -16.567 -6.264 1.536 20 2HD1 LEU 3 2HD1 LEU 3 -15.672 -5.828 2.997 21 3HD1 LEU 3 3HD1 LEU 3 -17.415 -5.472 2.889 22 1HD2 LEU 3 1HD2 LEU 3 -17.040 -2.894 0.218 23 2HD2 LEU 3 2HD2 LEU 3 -16.170 -4.301 -0.408 24 3HD2 LEU 3 3HD2 LEU 3 -17.761 -4.512 0.345 25 1HG LEU 3 1HG LEU 3 -15.073 -4.167 1.544 26 H GLU 4 H GLU 4 -13.748 0.112 2.978 27 HA GLU 4 HA GLU 4 -15.232 1.732 1.081 28 1HB GLU 4 1HB GLU 4 -15.712 3.546 2.714 29 2HB GLU 4 2HB GLU 4 -16.619 2.085 2.983 30 1HG GLU 4 1HG GLU 4 -14.298 1.828 4.640 31 2HG GLU 4 2HG GLU 4 -14.780 3.512 4.753 32 HA PRO 5 HA PRO 5 -11.175 3.607 0.832 33 1HB PRO 5 1HB PRO 5 -11.725 6.013 -0.396 34 2HB PRO 5 2HB PRO 5 -11.719 4.434 -1.230 35 1HG PRO 5 1HG PRO 5 -14.062 6.079 -0.330 36 2HG PRO 5 2HG PRO 5 -13.919 4.977 -1.732 37 1HD PRO 5 1HD PRO 5 -15.135 4.395 0.744 38 2HD PRO 5 2HD PRO 5 -14.654 3.197 -0.493 39 H GLU 6 H GLU 6 -9.951 4.571 2.288 40 HA GLU 6 HA GLU 6 -11.117 6.447 4.256 41 1HB GLU 6 1HB GLU 6 -9.307 4.199 4.439 42 2HB GLU 6 2HB GLU 6 -8.425 5.612 4.954 43 1HG GLU 6 1HG GLU 6 -9.405 4.818 6.904 44 2HG GLU 6 2HG GLU 6 -10.349 6.239 6.456 45 H TYR 7 H TYR 7 -11.146 8.139 2.690 46 HA TYR 7 HA TYR 7 -10.370 10.029 1.631 47 1HB TYR 7 1HB TYR 7 -10.305 10.497 4.081 48 2HB TYR 7 2HB TYR 7 -8.590 10.133 4.077 49 HD1 TYR 7 HD1 TYR 7 -10.997 12.236 2.044 50 HD2 TYR 7 HD2 TYR 7 -7.214 12.032 4.106 51 HE1 TYR 7 HE1 TYR 7 -10.576 14.635 1.514 52 HE2 TYR 7 HE2 TYR 7 -6.827 14.453 3.610 53 HH TYR 7 HH TYR 7 -8.061 16.119 1.373 54 HA PRO 8 HA PRO 8 -6.601 8.204 -0.306 55 1HB PRO 8 1HB PRO 8 -7.291 8.505 -2.936 56 2HB PRO 8 2HB PRO 8 -7.837 7.148 -1.917 57 1HG PRO 8 1HG PRO 8 -9.360 9.607 -2.736 58 2HG PRO 8 2HG PRO 8 -9.951 7.932 -2.513 59 1HD PRO 8 1HD PRO 8 -10.169 10.039 -0.656 60 2HD PRO 8 2HD PRO 8 -10.349 8.302 -0.263 61 H GLY 9 H GLY 9 -5.822 10.041 0.813 62 1HA GLY 9 1HA GLY 9 -5.357 12.610 -0.422 63 2HA GLY 9 2HA GLY 9 -4.505 11.905 0.966 64 H ASP 10 H ASP 10 -2.637 12.987 -0.099 65 HA ASP 10 HA ASP 10 -1.163 11.119 -1.715 66 1HB ASP 10 1HB ASP 10 -2.668 13.017 -3.144 67 2HB ASP 10 2HB ASP 10 -1.114 13.820 -2.971 68 H ASN 11 H ASN 11 1.049 12.240 -2.183 69 HA ASN 11 HA ASN 11 3.023 12.979 -1.211 70 1HB ASN 11 1HB ASN 11 1.107 15.200 -1.269 71 2HB ASN 11 2HB ASN 11 2.291 15.433 -0.007 72 1HD2 ASN 11 1HD2 ASN 11 3.821 16.813 -0.709 73 2HD2 ASN 11 2HD2 ASN 11 4.518 16.708 -2.331 74 H ALA 12 H ALA 12 2.980 11.140 0.283 75 HA ALA 12 HA ALA 12 3.513 12.114 2.971 76 1HB ALA 12 1HB ALA 12 1.302 10.108 2.371 77 2HB ALA 12 2HB ALA 12 2.110 10.191 3.955 78 3HB ALA 12 3HB ALA 12 1.218 11.595 3.336 79 H THR 13 H THR 13 4.813 10.584 4.172 80 HA THR 13 HA THR 13 6.781 9.244 2.634 81 HB THR 13 HB THR 13 7.460 8.327 4.896 82 HG1 THR 13 HG1 THR 13 6.264 8.855 6.626 83 1HG2 THR 13 1HG2 THR 13 8.206 10.613 4.098 84 2HG2 THR 13 2HG2 THR 13 6.837 11.312 4.991 85 3HG2 THR 13 3HG2 THR 13 8.116 10.442 5.860 86 HA PRO 14 HA PRO 14 4.865 5.303 2.034 87 1HB PRO 14 1HB PRO 14 7.002 3.597 1.751 88 2HB PRO 14 2HB PRO 14 6.541 4.848 0.574 89 1HG PRO 14 1HG PRO 14 8.747 4.921 2.615 90 2HG PRO 14 2HG PRO 14 8.716 5.577 0.950 91 1HD PRO 14 1HD PRO 14 8.283 7.039 3.305 92 2HD PRO 14 2HD PRO 14 7.803 7.561 1.665 93 H GLU 15 H GLU 15 4.466 6.009 4.534 94 HA GLU 15 HA GLU 15 5.032 3.684 6.313 95 1HB GLU 15 1HB GLU 15 4.537 5.100 8.123 96 2HB GLU 15 2HB GLU 15 5.530 6.040 7.030 97 1HG GLU 15 1HG GLU 15 4.018 7.679 7.162 98 2HG GLU 15 2HG GLU 15 2.912 6.705 6.217 99 H GLN 16 H GLN 16 2.528 5.129 4.457 100 HA GLN 16 HA GLN 16 0.527 3.156 5.489 101 1HB GLN 16 1HB GLN 16 0.218 5.768 5.911 102 2HB GLN 16 2HB GLN 16 -0.270 5.783 4.224 103 1HG GLN 16 1HG GLN 16 -2.327 5.410 5.147 104 2HG GLN 16 2HG GLN 16 -1.832 3.723 5.055 105 1HE2 GLN 16 1HE2 GLN 16 -0.191 3.297 7.297 106 2HE2 GLN 16 2HE2 GLN 16 -1.030 3.909 8.705 107 H MET 17 H MET 17 1.474 5.040 2.568 108 HA MET 17 HA MET 17 -0.099 3.580 0.751 109 1HB MET 17 1HB MET 17 1.951 5.613 0.626 110 2HB MET 17 2HB MET 17 2.334 4.389 -0.576 111 1HG MET 17 1HG MET 17 -0.405 5.697 -0.312 112 2HG MET 17 2HG MET 17 0.888 6.306 -1.327 113 1HE MET 17 1HE MET 17 -1.963 2.865 -2.318 114 2HE MET 17 2HE MET 17 -0.928 2.563 -0.920 115 3HE MET 17 3HE MET 17 -2.025 3.967 -0.924 116 H ALA 18 H ALA 18 3.108 2.849 2.047 117 HA ALA 18 HA ALA 18 3.558 0.475 0.436 118 1HB ALA 18 1HB ALA 18 5.496 0.198 1.940 119 2HB ALA 18 2HB ALA 18 5.396 1.851 1.307 120 3HB ALA 18 3HB ALA 18 4.880 1.499 2.978 121 H GLN 19 H GLN 19 1.263 0.969 2.751 122 HA GLN 19 HA GLN 19 1.370 -1.816 3.809 123 1HB GLN 19 1HB GLN 19 0.949 0.712 5.137 124 2HB GLN 19 2HB GLN 19 -0.603 -0.105 5.096 125 1HG GLN 19 1HG GLN 19 0.281 -0.895 7.059 126 2HG GLN 19 2HG GLN 19 0.703 -2.203 5.952 127 1HE2 GLN 19 1HE2 GLN 19 1.993 -1.242 8.569 128 2HE2 GLN 19 2HE2 GLN 19 3.667 -0.991 8.033 129 H TYR 20 H TYR 20 -0.908 0.736 2.690 130 HA TYR 20 HA TYR 20 -3.094 -1.041 2.299 131 1HB TYR 20 1HB TYR 20 -2.870 1.642 2.268 132 2HB TYR 20 2HB TYR 20 -2.852 1.377 0.534 133 HD1 TYR 20 HD1 TYR 20 -4.961 1.061 -0.615 134 HD2 TYR 20 HD2 TYR 20 -4.743 0.561 3.666 135 HE1 TYR 20 HE1 TYR 20 -7.456 1.002 -0.477 136 HE2 TYR 20 HE2 TYR 20 -7.223 0.491 3.789 137 HH TYR 20 HH TYR 20 -9.216 0.796 2.601 138 H ALA 21 H ALA 21 -0.638 0.131 -0.107 139 HA ALA 21 HA ALA 21 -1.646 -1.069 -2.399 140 1HB ALA 21 1HB ALA 21 1.244 -0.710 -1.505 141 2HB ALA 21 2HB ALA 21 0.730 -1.054 -3.171 142 3HB ALA 21 3HB ALA 21 0.247 0.466 -2.391 143 H ALA 22 H ALA 22 0.175 -2.660 0.197 144 HA ALA 22 HA ALA 22 0.523 -5.214 -1.104 145 1HB ALA 22 1HB ALA 22 1.984 -4.779 0.697 146 2HB ALA 22 2HB ALA 22 0.673 -4.266 1.776 147 3HB ALA 22 3HB ALA 22 0.832 -5.972 1.332 148 H GLU 23 H GLU 23 -1.666 -4.482 1.695 149 HA GLU 23 HA GLU 23 -3.269 -6.773 1.445 150 1HB GLU 23 1HB GLU 23 -3.203 -5.133 3.370 151 2HB GLU 23 2HB GLU 23 -4.269 -4.095 2.418 152 1HG GLU 23 1HG GLU 23 -5.727 -6.376 2.312 153 2HG GLU 23 2HG GLU 23 -4.823 -6.749 3.765 154 H LEU 24 H LEU 24 -3.736 -3.589 -0.109 155 HA LEU 24 HA LEU 24 -6.111 -3.973 -1.534 156 1HB LEU 24 1HB LEU 24 -4.911 -1.826 -1.335 157 2HB LEU 24 2HB LEU 24 -3.583 -2.477 -2.275 158 1HD1 LEU 24 1HD1 LEU 24 -6.915 -1.259 -2.170 159 2HD1 LEU 24 2HD1 LEU 24 -6.294 -0.075 -3.334 160 3HD1 LEU 24 3HD1 LEU 24 -7.351 -1.391 -3.877 161 1HD2 LEU 24 1HD2 LEU 24 -4.742 -1.135 -5.328 162 2HD2 LEU 24 2HD2 LEU 24 -4.024 -0.353 -3.897 163 3HD2 LEU 24 3HD2 LEU 24 -3.420 -1.926 -4.458 164 1HG LEU 24 1HG LEU 24 -5.688 -2.882 -4.023 165 H ARG 25 H ARG 25 -2.747 -4.597 -2.831 166 HA ARG 25 HA ARG 25 -3.549 -5.751 -5.282 167 1HB ARG 25 1HB ARG 25 -1.281 -5.214 -5.011 168 2HB ARG 25 2HB ARG 25 -1.109 -6.119 -3.517 169 1HG ARG 25 1HG ARG 25 -1.803 -7.643 -6.033 170 2HG ARG 25 2HG ARG 25 -0.159 -7.049 -5.834 171 1HD ARG 25 1HD ARG 25 0.272 -8.301 -3.927 172 2HD ARG 25 2HD ARG 25 -1.425 -8.554 -3.539 173 HE ARG 25 HNE ARG 25 -1.328 -9.872 -5.854 174 1HH1 ARG 25 2HH2 ARG 25 0.788 -10.050 -3.094 175 2HH1 ARG 25 1HH2 ARG 25 1.241 -11.714 -3.395 176 1HH2 ARG 25 2HH1 ARG 25 -0.677 -11.998 -6.253 177 2HH2 ARG 25 1HH1 ARG 25 0.388 -12.799 -5.150 178 H ARG 26 H ARG 26 -3.485 -7.239 -2.099 179 HA ARG 26 HA ARG 26 -4.098 -9.940 -3.098 180 1HB ARG 26 1HB ARG 26 -4.747 -9.230 -0.259 181 2HB ARG 26 2HB ARG 26 -3.996 -10.675 -0.940 182 1HG ARG 26 1HG ARG 26 -1.942 -9.036 -1.372 183 2HG ARG 26 2HG ARG 26 -2.819 -8.025 -0.217 184 1HD ARG 26 1HD ARG 26 -1.306 -9.131 1.127 185 2HD ARG 26 2HD ARG 26 -2.809 -10.019 1.365 186 HE ARG 26 HNE ARG 26 -1.880 -11.876 0.274 187 1HH1 ARG 26 2HH2 ARG 26 0.275 -9.173 -0.150 188 2HH1 ARG 26 1HH2 ARG 26 1.609 -10.108 -0.725 189 1HH2 ARG 26 2HH1 ARG 26 -0.281 -13.108 -0.574 190 2HH2 ARG 26 1HH1 ARG 26 1.290 -12.414 -0.870 191 H TYR 27 H TYR 27 -5.905 -7.333 -1.527 192 HA TYR 27 HA TYR 27 -8.477 -8.310 -1.411 193 1HB TYR 27 1HB TYR 27 -7.449 -5.977 -0.764 194 2HB TYR 27 2HB TYR 27 -7.947 -5.490 -2.379 195 HD1 TYR 27 HD1 TYR 27 -10.240 -4.973 -2.859 196 HD2 TYR 27 HD2 TYR 27 -9.123 -6.870 0.860 197 HE1 TYR 27 HE1 TYR 27 -12.544 -4.632 -1.992 198 HE2 TYR 27 HE2 TYR 27 -11.447 -6.559 1.709 199 HH TYR 27 HH TYR 27 -13.924 -4.880 -0.196 200 H ILE 28 H ILE 28 -6.919 -6.788 -4.242 201 HA ILE 28 HA ILE 28 -9.015 -6.934 -6.106 202 HB ILE 28 HB ILE 28 -6.055 -7.382 -6.634 203 1HG1 ILE 28 1HG1 ILE 28 -5.935 -5.285 -5.701 204 2HG1 ILE 28 2HG1 ILE 28 -6.263 -4.844 -7.336 205 1HG2 ILE 28 1HG2 ILE 28 -6.367 -6.739 -8.868 206 2HG2 ILE 28 2HG2 ILE 28 -7.705 -7.859 -8.577 207 3HG2 ILE 28 3HG2 ILE 28 -7.987 -6.108 -8.532 208 1HD1 ILE 28 1HD1 ILE 28 -7.627 -3.467 -5.907 209 2HD1 ILE 28 2HD1 ILE 28 -8.724 -4.603 -6.732 210 3HD1 ILE 28 3HD1 ILE 28 -8.271 -4.846 -5.032 211 H ASN 29 H ASN 29 -6.624 -9.511 -5.443 212 HA ASN 29 HA ASN 29 -7.749 -11.446 -7.255 213 1HB ASN 29 1HB ASN 29 -5.424 -11.439 -6.145 214 2HB ASN 29 2HB ASN 29 -6.217 -12.007 -4.675 215 1HD2 ASN 29 1HD2 ASN 29 -5.454 -12.867 -8.084 216 2HD2 ASN 29 2HD2 ASN 29 -5.758 -14.579 -7.785 217 H MET 30 H MET 30 -8.197 -10.901 -3.742 218 HA MET 30 HA MET 30 -10.281 -12.854 -3.376 219 1HB MET 30 1HB MET 30 -9.172 -10.534 -1.767 220 2HB MET 30 2HB MET 30 -10.684 -11.291 -1.278 221 1HG MET 30 1HG MET 30 -9.257 -12.573 -0.080 222 2HG MET 30 2HG MET 30 -9.403 -13.547 -1.525 223 1HE MET 30 1HE MET 30 -5.737 -11.677 0.354 224 2HE MET 30 2HE MET 30 -6.898 -10.479 -0.269 225 3HE MET 30 3HE MET 30 -7.417 -11.688 0.920 226 H LEU 31 H LEU 31 -10.474 -9.783 -4.827 227 HA LEU 31 HA LEU 31 -13.412 -9.558 -4.620 228 1HB LEU 31 1HB LEU 31 -12.389 -7.500 -4.291 229 2HB LEU 31 2HB LEU 31 -11.070 -7.860 -5.381 230 1HD1 LEU 31 1HD1 LEU 31 -14.610 -7.192 -5.319 231 2HD1 LEU 31 2HD1 LEU 31 -14.484 -5.751 -6.351 232 3HD1 LEU 31 3HD1 LEU 31 -14.727 -7.342 -7.077 233 1HD2 LEU 31 1HD2 LEU 31 -12.320 -5.084 -7.227 234 2HD2 LEU 31 2HD2 LEU 31 -12.225 -5.126 -5.445 235 3HD2 LEU 31 3HD2 LEU 31 -10.928 -5.818 -6.445 236 1HG LEU 31 1HG LEU 31 -12.484 -7.486 -7.321 237 H THR 32 H THR 32 -11.139 -11.120 -6.638 238 HA THR 32 HA THR 32 -11.190 -12.019 -8.737 239 HB THR 32 HB THR 32 -14.216 -12.001 -8.565 240 HG1 THR 32 HG1 THR 32 -12.305 -13.433 -7.101 241 1HG2 THR 32 1HG2 THR 32 -14.149 -14.068 -9.721 242 2HG2 THR 32 2HG2 THR 32 -13.020 -13.055 -10.625 243 3HG2 THR 32 3HG2 THR 32 -12.400 -14.263 -9.491 244 H ARG 33 H ARG 33 -11.254 -9.060 -8.480 245 HA ARG 33 HA ARG 33 -11.928 -8.421 -11.260 246 1HB ARG 33 1HB ARG 33 -13.794 -7.860 -9.222 247 2HB ARG 33 2HB ARG 33 -12.933 -6.341 -9.381 248 1HG ARG 33 1HG ARG 33 -13.561 -7.292 -12.048 249 2HG ARG 33 2HG ARG 33 -14.967 -7.534 -11.036 250 1HD ARG 33 1HD ARG 33 -14.791 -5.103 -10.307 251 2HD ARG 33 2HD ARG 33 -13.443 -4.912 -11.426 252 HE ARG 33 HNE ARG 33 -14.944 -4.748 -13.167 253 1HH1 ARG 33 2HH2 ARG 33 -16.636 -6.259 -10.528 254 2HH1 ARG 33 1HH2 ARG 33 -18.162 -6.349 -11.368 255 1HH2 ARG 33 2HH1 ARG 33 -16.941 -4.853 -14.258 256 2HH2 ARG 33 1HH1 ARG 33 -18.287 -5.621 -13.479 257 HA PRO 34 HA PRO 34 -8.284 -5.908 -10.606 258 1HB PRO 34 1HB PRO 34 -8.359 -4.266 -12.806 259 2HB PRO 34 2HB PRO 34 -7.914 -5.991 -12.837 260 1HG PRO 34 1HG PRO 34 -10.491 -4.700 -13.656 261 2HG PRO 34 2HG PRO 34 -9.676 -6.145 -14.331 262 1HD PRO 34 1HD PRO 34 -11.809 -6.094 -12.493 263 2HD PRO 34 2HD PRO 34 -10.803 -7.521 -12.884 264 H ARG 35 H ARG 35 -7.747 -3.374 -10.905 265 HA ARG 35 HA ARG 35 -9.826 -1.760 -9.526 266 1HB ARG 35 1HB ARG 35 -8.182 -0.869 -7.988 267 2HB ARG 35 2HB ARG 35 -8.241 -2.611 -7.888 268 1HG ARG 35 1HG ARG 35 -5.974 -2.330 -7.824 269 2HG ARG 35 2HG ARG 35 -6.158 -2.508 -9.569 270 1HD ARG 35 1HD ARG 35 -6.088 -0.059 -9.844 271 2HD ARG 35 2HD ARG 35 -6.101 0.150 -8.082 272 HE ARG 35 HNE ARG 35 -3.883 -1.468 -9.062 273 1HH1 ARG 35 2HH2 ARG 35 -4.880 1.819 -8.381 274 2HH1 ARG 35 1HH2 ARG 35 -3.244 2.419 -8.309 275 1HH2 ARG 35 2HH1 ARG 35 -1.783 -0.665 -8.866 276 2HH2 ARG 35 1HH1 ARG 35 -1.528 1.026 -8.597 277 H TYR 36 H TYR 36 -9.599 0.514 -9.797 278 HA TYR 36 HA TYR 36 -7.959 1.411 -12.115 279 1HB TYR 36 1HB TYR 36 -10.890 1.180 -11.951 280 2HB TYR 36 2HB TYR 36 -10.368 2.809 -12.318 281 HD1 TYR 36 HD1 TYR 36 -10.132 -0.740 -13.477 282 HD2 TYR 36 HD2 TYR 36 -9.440 3.409 -14.433 283 HE1 TYR 36 HE1 TYR 36 -9.692 -1.353 -15.858 284 HE2 TYR 36 HE2 TYR 36 -9.000 2.798 -16.794 285 HH TYR 36 HH TYR 36 -8.625 1.054 -18.239 286 1HN NH2 37 1HN NH2 37 -6.497 2.710 -11.024 287 2HN NH2 37 2HN NH2 37 -7.071 3.977 -9.917 Start of MODEL 15 1 1H ALA 1 1H ALA 1 -5.317 -0.849 12.537 2 2H ALA 1 2H ALA 1 -5.897 -1.058 10.995 3 3H ALA 1 3H ALA 1 -5.470 0.434 11.514 4 HA ALA 1 HA ALA 1 -7.501 -0.950 13.033 5 1HB ALA 1 1HB ALA 1 -6.964 1.178 13.905 6 2HB ALA 1 2HB ALA 1 -6.842 1.923 12.295 7 3HB ALA 1 3HB ALA 1 -8.425 1.497 12.960 8 HA PRO 2 HA PRO 2 -10.166 -1.593 9.587 9 1HB PRO 2 1HB PRO 2 -12.665 -1.515 10.728 10 2HB PRO 2 2HB PRO 2 -11.483 -2.826 10.991 11 1HG PRO 2 1HG PRO 2 -12.210 -0.560 12.825 12 2HG PRO 2 2HG PRO 2 -11.730 -2.236 13.226 13 1HD PRO 2 1HD PRO 2 -10.080 0.042 13.280 14 2HD PRO 2 2HD PRO 2 -9.513 -1.653 13.296 15 H LEU 3 H LEU 3 -9.786 0.153 8.224 16 HA LEU 3 HA LEU 3 -11.747 2.386 8.255 17 1HB LEU 3 1HB LEU 3 -8.735 2.516 7.779 18 2HB LEU 3 2HB LEU 3 -9.836 3.751 7.214 19 1HD1 LEU 3 1HD1 LEU 3 -10.618 5.154 10.596 20 2HD1 LEU 3 2HD1 LEU 3 -11.021 5.290 8.881 21 3HD1 LEU 3 3HD1 LEU 3 -11.642 3.926 9.835 22 1HD2 LEU 3 1HD2 LEU 3 -10.010 2.517 11.006 23 2HD2 LEU 3 2HD2 LEU 3 -8.493 2.114 10.160 24 3HD2 LEU 3 3HD2 LEU 3 -8.578 3.528 11.228 25 1HG LEU 3 1HG LEU 3 -8.726 4.500 9.166 26 H GLU 4 H GLU 4 -12.142 3.213 6.178 27 HA GLU 4 HA GLU 4 -11.618 2.409 3.626 28 1HB GLU 4 1HB GLU 4 -12.881 0.147 5.076 29 2HB GLU 4 2HB GLU 4 -13.709 0.587 3.600 30 1HG GLU 4 1HG GLU 4 -11.992 -0.030 2.214 31 2HG GLU 4 2HG GLU 4 -10.731 0.246 3.405 32 HA PRO 5 HA PRO 5 -16.148 3.829 3.617 33 1HB PRO 5 1HB PRO 5 -17.667 3.926 5.929 34 2HB PRO 5 2HB PRO 5 -17.570 2.523 4.829 35 1HG PRO 5 1HG PRO 5 -16.264 2.918 7.496 36 2HG PRO 5 2HG PRO 5 -16.818 1.410 6.710 37 1HD PRO 5 1HD PRO 5 -14.176 2.383 6.830 38 2HD PRO 5 2HD PRO 5 -14.776 1.078 5.768 39 H GLU 6 H GLU 6 -13.826 4.867 5.790 40 HA GLU 6 HA GLU 6 -14.282 7.653 5.327 41 1HB GLU 6 1HB GLU 6 -14.317 8.304 7.715 42 2HB GLU 6 2HB GLU 6 -15.770 7.461 7.229 43 1HG GLU 6 1HG GLU 6 -15.506 5.800 8.706 44 2HG GLU 6 2HG GLU 6 -13.843 5.505 8.257 45 H TYR 7 H TYR 7 -12.350 8.773 5.614 46 HA TYR 7 HA TYR 7 -10.049 7.915 7.047 47 1HB TYR 7 1HB TYR 7 -8.540 7.350 5.239 48 2HB TYR 7 2HB TYR 7 -9.819 6.180 5.357 49 HD1 TYR 7 HD1 TYR 7 -7.990 8.289 3.141 50 HD2 TYR 7 HD2 TYR 7 -11.877 6.475 3.685 51 HE1 TYR 7 HE1 TYR 7 -8.512 8.683 0.750 52 HE2 TYR 7 HE2 TYR 7 -12.417 6.913 1.327 53 HH TYR 7 HH TYR 7 -11.596 7.570 -0.663 54 HA PRO 8 HA PRO 8 -10.041 12.329 5.694 55 1HB PRO 8 1HB PRO 8 -9.529 13.498 8.132 56 2HB PRO 8 2HB PRO 8 -11.161 13.086 7.533 57 1HG PRO 8 1HG PRO 8 -9.489 11.653 9.571 58 2HG PRO 8 2HG PRO 8 -11.269 11.795 9.459 59 1HD PRO 8 1HD PRO 8 -9.685 9.591 8.638 60 2HD PRO 8 2HD PRO 8 -11.400 9.862 8.214 61 H GLY 9 H GLY 9 -8.303 13.623 5.256 62 1HA GLY 9 1HA GLY 9 -6.095 14.329 5.057 63 2HA GLY 9 2HA GLY 9 -5.606 13.205 6.332 64 H ASP 10 H ASP 10 -4.327 13.705 3.735 65 HA ASP 10 HA ASP 10 -3.931 10.962 2.888 66 1HB ASP 10 1HB ASP 10 -5.716 12.720 1.299 67 2HB ASP 10 2HB ASP 10 -4.371 12.114 0.355 68 H ASN 11 H ASN 11 -1.954 11.598 3.820 69 HA ASN 11 HA ASN 11 0.074 12.399 1.973 70 1HB ASN 11 1HB ASN 11 0.825 14.453 3.118 71 2HB ASN 11 2HB ASN 11 -0.694 14.663 2.274 72 1HD2 ASN 11 1HD2 ASN 11 0.236 16.452 4.217 73 2HD2 ASN 11 2HD2 ASN 11 -0.884 16.331 5.578 74 H ALA 12 H ALA 12 1.193 10.562 2.618 75 HA ALA 12 HA ALA 12 2.593 10.895 5.162 76 1HB ALA 12 1HB ALA 12 2.135 8.766 6.039 77 2HB ALA 12 2HB ALA 12 0.544 9.369 5.543 78 3HB ALA 12 3HB ALA 12 1.390 8.180 4.530 79 H THR 13 H THR 13 4.385 9.189 5.306 80 HA THR 13 HA THR 13 6.152 9.496 3.148 81 HB THR 13 HB THR 13 7.465 7.709 4.356 82 HG1 THR 13 HG1 THR 13 6.480 7.051 6.377 83 1HG2 THR 13 1HG2 THR 13 7.525 10.145 5.057 84 2HG2 THR 13 2HG2 THR 13 6.299 9.760 6.285 85 3HG2 THR 13 3HG2 THR 13 7.893 8.988 6.349 86 HA PRO 14 HA PRO 14 4.890 6.353 0.346 87 1HB PRO 14 1HB PRO 14 7.237 5.665 -0.931 88 2HB PRO 14 2HB PRO 14 6.331 7.178 -1.210 89 1HG PRO 14 1HG PRO 14 8.827 6.752 0.399 90 2HG PRO 14 2HG PRO 14 8.326 8.175 -0.562 91 1HD PRO 14 1HD PRO 14 8.114 7.898 2.225 92 2HD PRO 14 2HD PRO 14 7.226 9.095 1.238 93 H GLU 15 H GLU 15 6.809 5.607 3.029 94 HA GLU 15 HA GLU 15 6.779 2.689 2.597 95 1HB GLU 15 1HB GLU 15 7.926 2.528 4.679 96 2HB GLU 15 2HB GLU 15 8.735 3.731 3.681 97 1HG GLU 15 1HG GLU 15 8.248 5.475 5.106 98 2HG GLU 15 2HG GLU 15 6.703 4.800 5.595 99 H GLN 16 H GLN 16 4.627 5.124 3.872 100 HA GLN 16 HA GLN 16 3.371 3.263 5.768 101 1HB GLN 16 1HB GLN 16 3.663 5.779 6.132 102 2HB GLN 16 2HB GLN 16 2.349 6.019 4.973 103 1HG GLN 16 1HG GLN 16 0.762 4.934 6.385 104 2HG GLN 16 2HG GLN 16 2.012 4.106 7.314 105 1HE2 GLN 16 1HE2 GLN 16 0.267 7.191 6.959 106 2HE2 GLN 16 2HE2 GLN 16 0.942 7.831 8.464 107 H MET 17 H MET 17 2.358 5.002 2.794 108 HA MET 17 HA MET 17 -0.062 3.492 2.464 109 1HB MET 17 1HB MET 17 1.159 5.717 1.212 110 2HB MET 17 2HB MET 17 1.045 4.506 -0.065 111 1HG MET 17 1HG MET 17 -1.310 5.099 1.751 112 2HG MET 17 2HG MET 17 -0.958 6.135 0.375 113 1HE MET 17 1HE MET 17 -3.844 4.913 0.347 114 2HE MET 17 2HE MET 17 -3.963 3.177 -0.024 115 3HE MET 17 3HE MET 17 -3.238 3.712 1.507 116 H ALA 18 H ALA 18 3.251 2.657 1.737 117 HA ALA 18 HA ALA 18 2.946 0.708 -0.250 118 1HB ALA 18 1HB ALA 18 5.087 1.607 0.830 119 2HB ALA 18 2HB ALA 18 4.811 0.454 2.145 120 3HB ALA 18 3HB ALA 18 5.061 -0.119 0.482 121 H GLN 19 H GLN 19 2.153 0.502 3.193 122 HA GLN 19 HA GLN 19 1.697 -2.355 3.284 123 1HB GLN 19 1HB GLN 19 1.637 -0.055 5.086 124 2HB GLN 19 2HB GLN 19 0.189 -1.010 5.327 125 1HG GLN 19 1HG GLN 19 2.833 -2.471 5.166 126 2HG GLN 19 2HG GLN 19 2.505 -1.490 6.588 127 1HE2 GLN 19 1HE2 GLN 19 1.730 -2.742 8.266 128 2HE2 GLN 19 2HE2 GLN 19 0.559 -4.043 8.007 129 H TYR 20 H TYR 20 -0.529 0.447 3.033 130 HA TYR 20 HA TYR 20 -2.952 -1.074 2.712 131 1HB TYR 20 1HB TYR 20 -2.054 1.758 2.249 132 2HB TYR 20 2HB TYR 20 -3.489 1.210 1.407 133 HD1 TYR 20 HD1 TYR 20 -2.149 0.868 4.949 134 HD2 TYR 20 HD2 TYR 20 -5.482 1.822 2.372 135 HE1 TYR 20 HE1 TYR 20 -3.578 1.305 6.941 136 HE2 TYR 20 HE2 TYR 20 -6.895 2.255 4.362 137 HH TYR 20 HH TYR 20 -6.105 1.257 7.450 138 H ALA 21 H ALA 21 -0.648 0.288 0.277 139 HA ALA 21 HA ALA 21 -2.071 -0.662 -1.998 140 1HB ALA 21 1HB ALA 21 0.196 0.873 -1.588 141 2HB ALA 21 2HB ALA 21 0.881 -0.616 -2.265 142 3HB ALA 21 3HB ALA 21 -0.374 0.280 -3.147 143 H ALA 22 H ALA 22 0.429 -2.278 0.019 144 HA ALA 22 HA ALA 22 0.467 -4.744 -1.443 145 1HB ALA 22 1HB ALA 22 2.275 -4.069 0.080 146 2HB ALA 22 2HB ALA 22 1.157 -4.119 1.460 147 3HB ALA 22 3HB ALA 22 1.569 -5.612 0.600 148 H GLU 23 H GLU 23 -1.945 -3.448 0.762 149 HA GLU 23 HA GLU 23 -3.193 -6.072 1.232 150 1HB GLU 23 1HB GLU 23 -3.298 -4.270 2.912 151 2HB GLU 23 2HB GLU 23 -4.238 -3.285 1.794 152 1HG GLU 23 1HG GLU 23 -5.397 -5.983 2.066 153 2HG GLU 23 2HG GLU 23 -5.196 -5.215 3.633 154 H LEU 24 H LEU 24 -3.847 -3.140 -0.756 155 HA LEU 24 HA LEU 24 -6.164 -4.038 -1.997 156 1HB LEU 24 1HB LEU 24 -4.710 -1.763 -2.211 157 2HB LEU 24 2HB LEU 24 -4.185 -2.544 -3.699 158 1HD1 LEU 24 1HD1 LEU 24 -8.260 -1.364 -3.068 159 2HD1 LEU 24 2HD1 LEU 24 -7.398 -2.205 -1.771 160 3HD1 LEU 24 3HD1 LEU 24 -6.930 -0.557 -2.217 161 1HD2 LEU 24 1HD2 LEU 24 -5.495 -0.145 -4.228 162 2HD2 LEU 24 2HD2 LEU 24 -5.412 -1.396 -5.491 163 3HD2 LEU 24 3HD2 LEU 24 -6.961 -0.624 -5.107 164 1HG LEU 24 1HG LEU 24 -6.751 -2.916 -4.146 165 H ARG 25 H ARG 25 -2.834 -4.752 -3.025 166 HA ARG 25 HA ARG 25 -3.345 -6.336 -5.329 167 1HB ARG 25 1HB ARG 25 -1.089 -5.806 -4.778 168 2HB ARG 25 2HB ARG 25 -1.209 -6.538 -3.169 169 1HG ARG 25 1HG ARG 25 -1.252 -8.758 -4.044 170 2HG ARG 25 2HG ARG 25 -1.569 -8.192 -5.695 171 1HD ARG 25 1HD ARG 25 0.689 -7.206 -5.791 172 2HD ARG 25 2HD ARG 25 1.010 -7.792 -4.141 173 HE ARG 25 HNE ARG 25 0.130 -9.982 -5.736 174 1HH1 ARG 25 2HH2 ARG 25 2.961 -7.977 -5.418 175 2HH1 ARG 25 1HH2 ARG 25 4.056 -9.227 -5.943 176 1HH2 ARG 25 2HH1 ARG 25 1.547 -11.572 -6.478 177 2HH2 ARG 25 1HH1 ARG 25 3.230 -11.201 -6.655 178 H ARG 26 H ARG 26 -3.771 -7.236 -1.949 179 HA ARG 26 HA ARG 26 -4.274 -10.087 -2.561 180 1HB ARG 26 1HB ARG 26 -5.000 -8.889 0.105 181 2HB ARG 26 2HB ARG 26 -4.318 -10.470 -0.281 182 1HG ARG 26 1HG ARG 26 -2.134 -9.146 -0.875 183 2HG ARG 26 2HG ARG 26 -2.966 -7.786 -0.117 184 1HD ARG 26 1HD ARG 26 -3.266 -9.379 1.921 185 2HD ARG 26 2HD ARG 26 -1.975 -10.324 1.143 186 HE ARG 26 HNE ARG 26 -1.332 -7.495 1.331 187 1HH1 ARG 26 2HH2 ARG 26 -0.999 -10.558 2.981 188 2HH1 ARG 26 1HH2 ARG 26 0.070 -9.935 4.210 189 1HH2 ARG 26 2HH1 ARG 26 -0.049 -6.675 3.067 190 2HH2 ARG 26 1HH1 ARG 26 0.635 -7.809 4.204 191 H TYR 27 H TYR 27 -6.054 -7.200 -1.505 192 HA TYR 27 HA TYR 27 -8.661 -8.194 -1.438 193 1HB TYR 27 1HB TYR 27 -7.657 -5.801 -0.953 194 2HB TYR 27 2HB TYR 27 -8.106 -5.469 -2.620 195 HD1 TYR 27 HD1 TYR 27 -9.310 -6.407 0.744 196 HD2 TYR 27 HD2 TYR 27 -10.485 -5.207 -3.228 197 HE1 TYR 27 HE1 TYR 27 -11.633 -6.118 1.536 198 HE2 TYR 27 HE2 TYR 27 -12.829 -4.870 -2.421 199 HH TYR 27 HH TYR 27 -13.716 -5.445 0.982 200 H ILE 28 H ILE 28 -6.921 -6.904 -4.297 201 HA ILE 28 HA ILE 28 -8.790 -7.295 -6.321 202 HB ILE 28 HB ILE 28 -5.795 -7.466 -6.165 203 1HG1 ILE 28 1HG1 ILE 28 -7.554 -5.533 -7.720 204 2HG1 ILE 28 2HG1 ILE 28 -7.194 -5.314 -6.028 205 1HG2 ILE 28 1HG2 ILE 28 -7.395 -8.396 -8.507 206 2HG2 ILE 28 2HG2 ILE 28 -5.985 -7.374 -8.837 207 3HG2 ILE 28 3HG2 ILE 28 -5.813 -8.890 -7.938 208 1HD1 ILE 28 1HD1 ILE 28 -5.564 -4.607 -8.278 209 2HD1 ILE 28 2HD1 ILE 28 -5.278 -4.307 -6.551 210 3HD1 ILE 28 3HD1 ILE 28 -4.671 -5.792 -7.302 211 H ASN 29 H ASN 29 -6.466 -9.828 -5.218 212 HA ASN 29 HA ASN 29 -7.527 -11.881 -6.909 213 1HB ASN 29 1HB ASN 29 -5.283 -11.808 -5.654 214 2HB ASN 29 2HB ASN 29 -6.175 -12.314 -4.216 215 1HD2 ASN 29 1HD2 ASN 29 -6.229 -14.602 -3.947 216 2HD2 ASN 29 2HD2 ASN 29 -6.038 -15.689 -5.334 217 H MET 30 H MET 30 -8.554 -10.649 -3.775 218 HA MET 30 HA MET 30 -10.485 -12.795 -3.303 219 1HB MET 30 1HB MET 30 -9.031 -11.225 -1.643 220 2HB MET 30 2HB MET 30 -10.478 -10.229 -1.732 221 1HG MET 30 1HG MET 30 -11.279 -11.562 -0.092 222 2HG MET 30 2HG MET 30 -11.551 -12.758 -1.350 223 1HE MET 30 1HE MET 30 -8.530 -12.508 1.980 224 2HE MET 30 2HE MET 30 -7.721 -11.955 0.493 225 3HE MET 30 3HE MET 30 -9.219 -11.170 1.038 226 H LEU 31 H LEU 31 -10.518 -9.753 -4.878 227 HA LEU 31 HA LEU 31 -13.450 -9.406 -4.934 228 1HB LEU 31 1HB LEU 31 -12.410 -7.377 -4.544 229 2HB LEU 31 2HB LEU 31 -10.989 -7.800 -5.476 230 1HD1 LEU 31 1HD1 LEU 31 -14.332 -6.804 -7.761 231 2HD1 LEU 31 2HD1 LEU 31 -14.556 -7.336 -6.092 232 3HD1 LEU 31 3HD1 LEU 31 -14.229 -5.625 -6.442 233 1HD2 LEU 31 1HD2 LEU 31 -11.990 -4.993 -7.460 234 2HD2 LEU 31 2HD2 LEU 31 -11.983 -5.064 -5.684 235 3HD2 LEU 31 3HD2 LEU 31 -10.657 -5.791 -6.609 236 1HG LEU 31 1HG LEU 31 -12.211 -7.437 -7.568 237 H THR 32 H THR 32 -11.010 -10.927 -6.807 238 HA THR 32 HA THR 32 -10.970 -11.925 -8.860 239 HB THR 32 HB THR 32 -14.005 -11.909 -8.859 240 HG1 THR 32 HG1 THR 32 -13.044 -12.569 -6.874 241 1HG2 THR 32 1HG2 THR 32 -11.907 -13.842 -9.944 242 2HG2 THR 32 2HG2 THR 32 -13.638 -14.220 -9.814 243 3HG2 THR 32 3HG2 THR 32 -13.106 -12.924 -10.888 244 H ARG 33 H ARG 33 -10.787 -9.121 -8.696 245 HA ARG 33 HA ARG 33 -12.421 -7.628 -10.345 246 1HB ARG 33 1HB ARG 33 -10.824 -5.889 -10.253 247 2HB ARG 33 2HB ARG 33 -10.581 -6.810 -8.793 248 1HG ARG 33 1HG ARG 33 -8.438 -6.593 -9.339 249 2HG ARG 33 2HG ARG 33 -8.749 -8.091 -10.211 250 1HD ARG 33 1HD ARG 33 -7.422 -6.582 -11.557 251 2HD ARG 33 2HD ARG 33 -9.014 -6.750 -12.293 252 HE ARG 33 HNE ARG 33 -9.060 -4.510 -10.540 253 1HH1 ARG 33 2HH2 ARG 33 -8.085 -5.297 -13.758 254 2HH1 ARG 33 1HH2 ARG 33 -7.568 -3.679 -14.148 255 1HH2 ARG 33 2HH1 ARG 33 -8.723 -2.373 -11.187 256 2HH2 ARG 33 1HH1 ARG 33 -8.141 -2.054 -12.785 257 HA PRO 34 HA PRO 34 -11.488 -8.879 -14.477 258 1HB PRO 34 1HB PRO 34 -12.223 -6.662 -15.946 259 2HB PRO 34 2HB PRO 34 -13.357 -7.840 -15.226 260 1HG PRO 34 1HG PRO 34 -12.666 -5.085 -14.273 261 2HG PRO 34 2HG PRO 34 -14.196 -5.997 -14.101 262 1HD PRO 34 1HD PRO 34 -12.189 -5.676 -12.138 263 2HD PRO 34 2HD PRO 34 -13.525 -6.861 -12.087 264 H ARG 35 H ARG 35 -9.427 -9.175 -14.942 265 HA ARG 35 HA ARG 35 -7.484 -6.950 -14.939 266 1HB ARG 35 1HB ARG 35 -7.311 -9.577 -14.184 267 2HB ARG 35 2HB ARG 35 -6.625 -9.673 -15.801 268 1HG ARG 35 1HG ARG 35 -4.731 -8.549 -15.220 269 2HG ARG 35 2HG ARG 35 -5.565 -7.393 -14.185 270 1HD ARG 35 1HD ARG 35 -5.333 -8.625 -12.285 271 2HD ARG 35 2HD ARG 35 -5.533 -10.165 -13.113 272 HE ARG 35 HNE ARG 35 -3.288 -10.393 -13.287 273 1HH1 ARG 35 2HH2 ARG 35 -3.805 -6.975 -12.834 274 2HH1 ARG 35 1HH2 ARG 35 -2.104 -6.600 -12.739 275 1HH2 ARG 35 2HH1 ARG 35 -1.124 -9.914 -13.214 276 2HH2 ARG 35 1HH1 ARG 35 -0.610 -8.286 -12.910 277 H TYR 36 H TYR 36 -9.662 -7.864 -17.111 278 HA TYR 36 HA TYR 36 -8.020 -7.213 -19.501 279 1HB TYR 36 1HB TYR 36 -9.758 -9.514 -18.887 280 2HB TYR 36 2HB TYR 36 -10.324 -8.663 -20.299 281 HD1 TYR 36 HD1 TYR 36 -8.007 -11.116 -19.130 282 HD2 TYR 36 HD2 TYR 36 -8.560 -8.070 -22.134 283 HE1 TYR 36 HE1 TYR 36 -6.282 -12.204 -20.576 284 HE2 TYR 36 HE2 TYR 36 -6.846 -9.139 -23.555 285 HH TYR 36 HH TYR 36 -5.382 -10.856 -23.746 286 1HN NH2 37 1HN NH2 37 -9.321 -6.099 -21.284 287 2HN NH2 37 2HN NH2 37 -10.670 -5.106 -20.726 Start of MODEL 16 1 1H ALA 1 1H ALA 1 -20.727 6.740 7.959 2 2H ALA 1 2H ALA 1 -21.809 5.631 7.386 3 3H ALA 1 3H ALA 1 -20.650 5.190 8.489 4 HA ALA 1 HA ALA 1 -20.463 4.854 5.851 5 1HB ALA 1 1HB ALA 1 -18.485 7.059 6.465 6 2HB ALA 1 2HB ALA 1 -19.105 6.495 4.898 7 3HB ALA 1 3HB ALA 1 -20.127 7.492 5.939 8 HA PRO 2 HA PRO 2 -17.293 2.356 7.700 9 1HB PRO 2 1HB PRO 2 -15.756 1.598 5.516 10 2HB PRO 2 2HB PRO 2 -17.362 0.933 5.914 11 1HG PRO 2 1HG PRO 2 -16.621 2.904 3.791 12 2HG PRO 2 2HG PRO 2 -17.971 1.734 3.835 13 1HD PRO 2 1HD PRO 2 -18.101 4.512 4.378 14 2HD PRO 2 2HD PRO 2 -19.379 3.312 4.721 15 H LEU 3 H LEU 3 -15.885 4.612 5.297 16 HA LEU 3 HA LEU 3 -13.568 5.102 7.086 17 1HB LEU 3 1HB LEU 3 -13.936 5.085 4.140 18 2HB LEU 3 2HB LEU 3 -13.076 6.489 4.733 19 1HD1 LEU 3 1HD1 LEU 3 -10.759 6.278 5.667 20 2HD1 LEU 3 2HD1 LEU 3 -11.428 5.351 7.019 21 3HD1 LEU 3 3HD1 LEU 3 -10.111 4.672 6.054 22 1HD2 LEU 3 1HD2 LEU 3 -13.245 2.844 5.096 23 2HD2 LEU 3 2HD2 LEU 3 -11.508 2.558 4.908 24 3HD2 LEU 3 3HD2 LEU 3 -12.162 3.022 6.490 25 1HG LEU 3 1HG LEU 3 -11.588 4.668 4.053 26 H GLU 4 H GLU 4 -14.306 6.417 8.585 27 HA GLU 4 HA GLU 4 -15.823 8.847 8.049 28 1HB GLU 4 1HB GLU 4 -14.793 7.444 10.435 29 2HB GLU 4 2HB GLU 4 -14.520 9.186 10.508 30 1HG GLU 4 1HG GLU 4 -16.940 9.548 9.921 31 2HG GLU 4 2HG GLU 4 -17.183 7.803 10.047 32 HA PRO 5 HA PRO 5 -11.719 11.127 8.386 33 1HB PRO 5 1HB PRO 5 -9.293 9.789 8.477 34 2HB PRO 5 2HB PRO 5 -10.221 10.320 9.908 35 1HG PRO 5 1HG PRO 5 -9.921 7.569 8.783 36 2HG PRO 5 2HG PRO 5 -10.259 8.085 10.462 37 1HD PRO 5 1HD PRO 5 -12.119 7.134 8.540 38 2HD PRO 5 2HD PRO 5 -12.500 7.870 10.123 39 H GLU 6 H GLU 6 -10.920 12.032 6.574 40 HA GLU 6 HA GLU 6 -10.804 10.390 4.103 41 1HB GLU 6 1HB GLU 6 -10.885 13.400 4.530 42 2HB GLU 6 2HB GLU 6 -10.827 12.593 2.970 43 1HG GLU 6 1HG GLU 6 -13.044 12.459 2.914 44 2HG GLU 6 2HG GLU 6 -13.017 11.362 4.273 45 H TYR 7 H TYR 7 -9.060 10.573 2.652 46 HA TYR 7 HA TYR 7 -6.454 10.635 3.879 47 1HB TYR 7 1HB TYR 7 -7.370 10.333 0.989 48 2HB TYR 7 2HB TYR 7 -5.719 10.104 1.522 49 HD1 TYR 7 HD1 TYR 7 -9.097 8.638 1.477 50 HD2 TYR 7 HD2 TYR 7 -5.077 8.188 2.976 51 HE1 TYR 7 HE1 TYR 7 -9.611 6.303 2.140 52 HE2 TYR 7 HE2 TYR 7 -5.593 5.826 3.617 53 HH TYR 7 HH TYR 7 -8.842 4.529 3.512 54 HA PRO 8 HA PRO 8 -5.315 14.857 2.794 55 1HB PRO 8 1HB PRO 8 -2.570 14.611 2.440 56 2HB PRO 8 2HB PRO 8 -3.392 14.672 4.021 57 1HG PRO 8 1HG PRO 8 -2.218 12.320 2.605 58 2HG PRO 8 2HG PRO 8 -2.442 12.602 4.356 59 1HD PRO 8 1HD PRO 8 -4.070 11.040 2.627 60 2HD PRO 8 2HD PRO 8 -4.437 11.485 4.317 61 H GLY 9 H GLY 9 -3.860 15.987 1.003 62 1HA GLY 9 1HA GLY 9 -5.046 15.695 -1.476 63 2HA GLY 9 2HA GLY 9 -3.496 16.493 -1.215 64 H ASP 10 H ASP 10 -1.540 15.293 -1.626 65 HA ASP 10 HA ASP 10 -1.359 12.567 -2.188 66 1HB ASP 10 1HB ASP 10 -2.653 13.308 -4.346 67 2HB ASP 10 2HB ASP 10 -1.155 14.024 -4.853 68 H ASN 11 H ASN 11 0.439 13.036 -0.794 69 HA ASN 11 HA ASN 11 2.958 13.524 -2.064 70 1HB ASN 11 1HB ASN 11 3.561 15.634 -0.938 71 2HB ASN 11 2HB ASN 11 2.338 15.858 -2.165 72 1HD2 ASN 11 1HD2 ASN 11 2.732 17.828 -0.387 73 2HD2 ASN 11 2HD2 ASN 11 1.399 17.833 0.797 74 H ALA 12 H ALA 12 3.014 11.431 -0.880 75 HA ALA 12 HA ALA 12 4.537 11.873 1.548 76 1HB ALA 12 1HB ALA 12 2.139 9.991 1.681 77 2HB ALA 12 2HB ALA 12 3.252 10.451 2.996 78 3HB ALA 12 3HB ALA 12 2.124 11.643 2.333 79 H THR 13 H THR 13 6.242 10.490 1.480 80 HA THR 13 HA THR 13 6.852 8.856 -0.718 81 HB THR 13 HB THR 13 8.606 7.928 0.875 82 HG1 THR 13 HG1 THR 13 8.556 8.640 2.976 83 1HG2 THR 13 1HG2 THR 13 8.921 10.100 -0.431 84 2HG2 THR 13 2HG2 THR 13 8.392 10.968 1.028 85 3HG2 THR 13 3HG2 THR 13 9.861 9.979 1.069 86 HA PRO 14 HA PRO 14 4.649 5.124 0.269 87 1HB PRO 14 1HB PRO 14 6.068 3.194 -1.069 88 2HB PRO 14 2HB PRO 14 5.081 4.444 -1.860 89 1HG PRO 14 1HG PRO 14 8.067 4.340 -1.561 90 2HG PRO 14 2HG PRO 14 7.079 4.970 -2.914 91 1HD PRO 14 1HD PRO 14 8.268 6.492 -0.854 92 2HD PRO 14 2HD PRO 14 6.989 7.056 -1.968 93 H GLU 15 H GLU 15 5.794 5.953 2.444 94 HA GLU 15 HA GLU 15 7.229 3.681 3.741 95 1HB GLU 15 1HB GLU 15 7.686 5.172 5.538 96 2HB GLU 15 2HB GLU 15 8.119 5.981 4.033 97 1HG GLU 15 1HG GLU 15 6.234 7.459 4.157 98 2HG GLU 15 2HG GLU 15 5.435 6.493 5.387 99 H GLN 16 H GLN 16 4.123 5.085 3.455 100 HA GLN 16 HA GLN 16 3.041 3.341 5.640 101 1HB GLN 16 1HB GLN 16 3.051 5.942 5.989 102 2HB GLN 16 2HB GLN 16 1.713 5.942 4.833 103 1HG GLN 16 1HG GLN 16 0.531 4.254 6.306 104 2HG GLN 16 2HG GLN 16 1.875 4.374 7.451 105 1HE2 GLN 16 1HE2 GLN 16 1.501 5.818 9.182 106 2HE2 GLN 16 2HE2 GLN 16 0.428 7.192 8.997 107 H MET 17 H MET 17 2.066 5.074 2.623 108 HA MET 17 HA MET 17 -0.160 3.437 2.054 109 1HB MET 17 1HB MET 17 1.325 5.532 0.695 110 2HB MET 17 2HB MET 17 1.034 4.219 -0.448 111 1HG MET 17 1HG MET 17 -1.075 5.540 1.289 112 2HG MET 17 2HG MET 17 -0.811 5.877 -0.424 113 1HE MET 17 1HE MET 17 -4.045 3.392 0.879 114 2HE MET 17 2HE MET 17 -3.037 4.446 1.889 115 3HE MET 17 3HE MET 17 -3.816 5.093 0.421 116 H ALA 18 H ALA 18 3.225 2.708 1.648 117 HA ALA 18 HA ALA 18 3.165 0.588 -0.190 118 1HB ALA 18 1HB ALA 18 4.974 -0.080 1.939 119 2HB ALA 18 2HB ALA 18 5.340 0.657 0.371 120 3HB ALA 18 3HB ALA 18 4.989 1.675 1.778 121 H GLN 19 H GLN 19 1.968 0.655 3.137 122 HA GLN 19 HA GLN 19 1.676 -2.229 3.399 123 1HB GLN 19 1HB GLN 19 1.555 0.100 5.082 124 2HB GLN 19 2HB GLN 19 -0.009 -0.664 5.216 125 1HG GLN 19 1HG GLN 19 2.513 -2.349 5.421 126 2HG GLN 19 2HG GLN 19 2.065 -1.294 6.755 127 1HE2 GLN 19 1HE2 GLN 19 2.011 -3.537 7.867 128 2HE2 GLN 19 2HE2 GLN 19 0.414 -4.290 7.792 129 H TYR 20 H TYR 20 -0.725 0.423 3.132 130 HA TYR 20 HA TYR 20 -3.018 -1.130 2.600 131 1HB TYR 20 1HB TYR 20 -2.170 1.707 2.217 132 2HB TYR 20 2HB TYR 20 -3.460 1.168 1.168 133 HD1 TYR 20 HD1 TYR 20 -5.615 0.367 2.028 134 HD2 TYR 20 HD2 TYR 20 -2.601 2.022 4.632 135 HE1 TYR 20 HE1 TYR 20 -7.353 0.805 3.771 136 HE2 TYR 20 HE2 TYR 20 -4.345 2.463 6.361 137 HH TYR 20 HH TYR 20 -6.918 2.882 6.346 138 H ALA 21 H ALA 21 -0.619 0.167 0.245 139 HA ALA 21 HA ALA 21 -1.931 -0.705 -2.109 140 1HB ALA 21 1HB ALA 21 1.082 -0.560 -1.669 141 2HB ALA 21 2HB ALA 21 0.174 -0.299 -3.177 142 3HB ALA 21 3HB ALA 21 0.060 0.878 -1.862 143 H ALA 22 H ALA 22 0.472 -2.404 -0.021 144 HA ALA 22 HA ALA 22 0.465 -4.853 -1.515 145 1HB ALA 22 1HB ALA 22 2.050 -5.441 -0.033 146 2HB ALA 22 2HB ALA 22 1.886 -3.847 0.695 147 3HB ALA 22 3HB ALA 22 0.968 -5.190 1.357 148 H GLU 23 H GLU 23 -1.723 -3.554 0.941 149 HA GLU 23 HA GLU 23 -3.164 -6.005 1.442 150 1HB GLU 23 1HB GLU 23 -3.065 -3.632 2.701 151 2HB GLU 23 2HB GLU 23 -4.521 -3.325 1.770 152 1HG GLU 23 1HG GLU 23 -4.232 -5.915 3.339 153 2HG GLU 23 2HG GLU 23 -4.517 -4.409 4.195 154 H LEU 24 H LEU 24 -3.959 -3.137 -0.570 155 HA LEU 24 HA LEU 24 -6.262 -4.178 -1.744 156 1HB LEU 24 1HB LEU 24 -4.860 -1.822 -2.056 157 2HB LEU 24 2HB LEU 24 -4.538 -2.609 -3.600 158 1HD1 LEU 24 1HD1 LEU 24 -7.787 -0.726 -2.092 159 2HD1 LEU 24 2HD1 LEU 24 -8.470 -2.363 -2.126 160 3HD1 LEU 24 3HD1 LEU 24 -7.067 -2.008 -1.111 161 1HD2 LEU 24 1HD2 LEU 24 -5.958 -0.197 -3.782 162 2HD2 LEU 24 2HD2 LEU 24 -6.012 -1.351 -5.132 163 3HD2 LEU 24 3HD2 LEU 24 -7.519 -0.664 -4.500 164 1HG LEU 24 1HG LEU 24 -7.078 -3.020 -3.767 165 H ARG 25 H ARG 25 -2.889 -4.712 -2.809 166 HA ARG 25 HA ARG 25 -3.298 -6.293 -5.102 167 1HB ARG 25 1HB ARG 25 -1.085 -5.771 -4.484 168 2HB ARG 25 2HB ARG 25 -1.256 -6.473 -2.878 169 1HG ARG 25 1HG ARG 25 -1.295 -8.714 -3.712 170 2HG ARG 25 2HG ARG 25 -1.436 -8.168 -5.389 171 1HD ARG 25 1HD ARG 25 0.775 -7.992 -5.618 172 2HD ARG 25 2HD ARG 25 0.926 -6.991 -4.163 173 HE ARG 25 HNE ARG 25 0.534 -9.712 -3.397 174 1HH1 ARG 25 2HH2 ARG 25 3.018 -7.719 -4.822 175 2HH1 ARG 25 1HH2 ARG 25 4.329 -8.697 -4.207 176 1HH2 ARG 25 2HH1 ARG 25 2.267 -10.932 -2.559 177 2HH2 ARG 25 1HH1 ARG 25 3.894 -10.447 -2.931 178 H ARG 26 H ARG 26 -3.748 -7.313 -1.743 179 HA ARG 26 HA ARG 26 -4.301 -10.121 -2.454 180 1HB ARG 26 1HB ARG 26 -5.058 -8.947 0.224 181 2HB ARG 26 2HB ARG 26 -4.462 -10.557 -0.187 182 1HG ARG 26 1HG ARG 26 -2.201 -9.373 -0.711 183 2HG ARG 26 2HG ARG 26 -2.939 -7.966 0.060 184 1HD ARG 26 1HD ARG 26 -3.311 -10.184 1.830 185 2HD ARG 26 2HD ARG 26 -1.634 -10.214 1.293 186 HE ARG 26 HNE ARG 26 -2.948 -8.206 2.981 187 1HH1 ARG 26 2HH2 ARG 26 -0.235 -8.632 0.881 188 2HH1 ARG 26 1HH2 ARG 26 0.743 -7.415 1.639 189 1HH2 ARG 26 2HH1 ARG 26 -1.746 -6.570 3.929 190 2HH2 ARG 26 1HH1 ARG 26 -0.157 -6.225 3.350 191 H TYR 27 H TYR 27 -6.089 -7.239 -1.413 192 HA TYR 27 HA TYR 27 -8.708 -8.224 -1.398 193 1HB TYR 27 1HB TYR 27 -7.686 -5.854 -0.878 194 2HB TYR 27 2HB TYR 27 -8.139 -5.491 -2.536 195 HD1 TYR 27 HD1 TYR 27 -9.116 -4.855 0.591 196 HD2 TYR 27 HD2 TYR 27 -10.806 -6.697 -2.940 197 HE1 TYR 27 HE1 TYR 27 -11.417 -4.332 1.385 198 HE2 TYR 27 HE2 TYR 27 -13.074 -6.246 -2.099 199 HH TYR 27 HH TYR 27 -14.130 -5.828 0.345 200 H ILE 28 H ILE 28 -6.938 -6.857 -4.214 201 HA ILE 28 HA ILE 28 -8.900 -7.053 -6.200 202 HB ILE 28 HB ILE 28 -5.913 -7.483 -6.334 203 1HG1 ILE 28 1HG1 ILE 28 -7.313 -4.950 -7.276 204 2HG1 ILE 28 2HG1 ILE 28 -7.083 -5.169 -5.577 205 1HG2 ILE 28 1HG2 ILE 28 -7.321 -6.496 -8.791 206 2HG2 ILE 28 2HG2 ILE 28 -5.829 -7.420 -8.620 207 3HG2 ILE 28 3HG2 ILE 28 -7.378 -8.232 -8.469 208 1HD1 ILE 28 1HD1 ILE 28 -4.933 -4.523 -5.727 209 2HD1 ILE 28 2HD1 ILE 28 -4.566 -5.786 -6.913 210 3HD1 ILE 28 3HD1 ILE 28 -5.179 -4.209 -7.444 211 H ASN 29 H ASN 29 -6.481 -9.593 -5.387 212 HA ASN 29 HA ASN 29 -7.518 -11.595 -7.120 213 1HB ASN 29 1HB ASN 29 -5.266 -11.473 -5.863 214 2HB ASN 29 2HB ASN 29 -6.130 -12.096 -4.454 215 1HD2 ASN 29 1HD2 ASN 29 -5.803 -14.356 -4.288 216 2HD2 ASN 29 2HD2 ASN 29 -5.700 -15.351 -5.756 217 H MET 30 H MET 30 -8.342 -10.742 -3.776 218 HA MET 30 HA MET 30 -10.371 -12.792 -3.367 219 1HB MET 30 1HB MET 30 -9.274 -10.389 -1.912 220 2HB MET 30 2HB MET 30 -10.834 -11.005 -1.416 221 1HG MET 30 1HG MET 30 -8.648 -13.023 -1.810 222 2HG MET 30 2HG MET 30 -8.472 -11.922 -0.449 223 1HE MET 30 1HE MET 30 -11.483 -12.595 1.822 224 2HE MET 30 2HE MET 30 -9.794 -12.035 1.776 225 3HE MET 30 3HE MET 30 -11.021 -11.255 0.756 226 H LEU 31 H LEU 31 -10.448 -9.888 -5.117 227 HA LEU 31 HA LEU 31 -13.421 -9.682 -5.025 228 1HB LEU 31 1HB LEU 31 -12.759 -7.566 -4.571 229 2HB LEU 31 2HB LEU 31 -11.162 -7.798 -5.238 230 1HD1 LEU 31 1HD1 LEU 31 -14.599 -7.630 -6.461 231 2HD1 LEU 31 2HD1 LEU 31 -14.363 -5.879 -6.445 232 3HD1 LEU 31 3HD1 LEU 31 -14.201 -6.793 -7.966 233 1HD2 LEU 31 1HD2 LEU 31 -10.771 -5.771 -6.505 234 2HD2 LEU 31 2HD2 LEU 31 -12.186 -4.971 -7.216 235 3HD2 LEU 31 3HD2 LEU 31 -12.113 -5.260 -5.468 236 1HG LEU 31 1HG LEU 31 -12.089 -7.478 -7.533 237 H THR 32 H THR 32 -10.979 -11.111 -6.838 238 HA THR 32 HA THR 32 -10.800 -11.944 -8.956 239 HB THR 32 HB THR 32 -13.830 -11.808 -9.121 240 HG1 THR 32 HG1 THR 32 -12.187 -13.694 -7.785 241 1HG2 THR 32 1HG2 THR 32 -12.739 -12.728 -11.157 242 2HG2 THR 32 2HG2 THR 32 -11.844 -13.890 -10.150 243 3HG2 THR 32 3HG2 THR 32 -13.617 -13.970 -10.268 244 H ARG 33 H ARG 33 -10.614 -9.108 -8.572 245 HA ARG 33 HA ARG 33 -12.036 -7.418 -10.212 246 1HB ARG 33 1HB ARG 33 -10.227 -6.675 -8.645 247 2HB ARG 33 2HB ARG 33 -9.058 -7.360 -9.764 248 1HG ARG 33 1HG ARG 33 -8.912 -5.111 -10.241 249 2HG ARG 33 2HG ARG 33 -9.941 -5.682 -11.525 250 1HD ARG 33 1HD ARG 33 -11.485 -4.142 -10.957 251 2HD ARG 33 2HD ARG 33 -11.716 -4.945 -9.416 252 HE ARG 33 HNE ARG 33 -10.394 -3.328 -8.369 253 1HH1 ARG 33 2HH2 ARG 33 -10.078 -2.866 -11.849 254 2HH1 ARG 33 1HH2 ARG 33 -9.294 -1.318 -11.680 255 1HH2 ARG 33 2HH1 ARG 33 -9.256 -1.364 -8.231 256 2HH2 ARG 33 1HH1 ARG 33 -8.872 -0.505 -9.711 257 HA PRO 34 HA PRO 34 -11.042 -8.964 -14.299 258 1HB PRO 34 1HB PRO 34 -12.153 -6.938 -15.836 259 2HB PRO 34 2HB PRO 34 -13.063 -8.277 -15.078 260 1HG PRO 34 1HG PRO 34 -12.852 -5.419 -14.206 261 2HG PRO 34 2HG PRO 34 -14.203 -6.574 -13.999 262 1HD PRO 34 1HD PRO 34 -12.302 -5.858 -12.060 263 2HD PRO 34 2HD PRO 34 -13.376 -7.279 -11.974 264 H ARG 35 H ARG 35 -8.930 -8.918 -14.763 265 HA ARG 35 HA ARG 35 -7.761 -6.485 -15.931 266 1HB ARG 35 1HB ARG 35 -7.430 -6.697 -13.295 267 2HB ARG 35 2HB ARG 35 -6.125 -7.770 -13.718 268 1HG ARG 35 1HG ARG 35 -6.338 -5.032 -15.055 269 2HG ARG 35 2HG ARG 35 -5.833 -5.153 -13.381 270 1HD ARG 35 1HD ARG 35 -3.812 -5.142 -14.409 271 2HD ARG 35 2HD ARG 35 -4.069 -6.882 -14.207 272 HE ARG 35 HNE ARG 35 -5.076 -6.136 -16.753 273 1HH1 ARG 35 2HH2 ARG 35 -1.987 -6.214 -15.156 274 2HH1 ARG 35 1HH2 ARG 35 -1.059 -6.367 -16.619 275 1HH2 ARG 35 2HH1 ARG 35 -3.915 -6.423 -18.643 276 2HH2 ARG 35 1HH1 ARG 35 -2.173 -6.351 -18.600 277 H TYR 36 H TYR 36 -7.923 -7.791 -17.845 278 HA TYR 36 HA TYR 36 -5.734 -9.774 -18.125 279 1HB TYR 36 1HB TYR 36 -7.093 -11.394 -19.041 280 2HB TYR 36 2HB TYR 36 -8.035 -10.819 -17.687 281 HD1 TYR 36 HD1 TYR 36 -8.024 -11.520 -21.183 282 HD2 TYR 36 HD2 TYR 36 -9.889 -8.990 -18.230 283 HE1 TYR 36 HE1 TYR 36 -9.910 -11.050 -22.761 284 HE2 TYR 36 HE2 TYR 36 -11.755 -8.523 -19.804 285 HH TYR 36 HH TYR 36 -12.731 -9.108 -21.822 286 1HN NH2 37 1HN NH2 37 -4.459 -9.445 -19.997 287 2HN NH2 37 2HN NH2 37 -5.047 -8.387 -21.282 Start of MODEL 17 1 1H ALA 1 1H ALA 1 5.953 -0.491 17.122 2 2H ALA 1 2H ALA 1 7.082 -1.209 16.163 3 3H ALA 1 3H ALA 1 7.546 -0.489 17.563 4 HA ALA 1 HA ALA 1 6.980 1.653 16.775 5 1HB ALA 1 1HB ALA 1 9.005 0.008 15.370 6 2HB ALA 1 2HB ALA 1 8.480 1.460 14.493 7 3HB ALA 1 3HB ALA 1 9.126 1.610 16.130 8 HA PRO 2 HA PRO 2 4.601 1.338 12.745 9 1HB PRO 2 1HB PRO 2 4.250 -1.021 11.384 10 2HB PRO 2 2HB PRO 2 5.653 0.049 11.146 11 1HG PRO 2 1HG PRO 2 5.505 -2.535 12.666 12 2HG PRO 2 2HG PRO 2 6.864 -1.839 11.733 13 1HD PRO 2 1HD PRO 2 6.464 -1.737 14.532 14 2HD PRO 2 2HD PRO 2 7.673 -0.799 13.602 15 H LEU 3 H LEU 3 2.418 0.351 12.086 16 HA LEU 3 HA LEU 3 0.286 -0.163 12.554 17 1HB LEU 3 1HB LEU 3 1.361 -2.022 14.712 18 2HB LEU 3 2HB LEU 3 -0.311 -1.814 14.265 19 1HD1 LEU 3 1HD1 LEU 3 2.346 -4.342 12.224 20 2HD1 LEU 3 2HD1 LEU 3 2.743 -2.687 11.792 21 3HD1 LEU 3 3HD1 LEU 3 2.873 -3.213 13.485 22 1HD2 LEU 3 1HD2 LEU 3 0.463 -5.009 13.046 23 2HD2 LEU 3 2HD2 LEU 3 -0.478 -3.987 14.127 24 3HD2 LEU 3 3HD2 LEU 3 -0.900 -4.081 12.414 25 1HG LEU 3 1HG LEU 3 0.477 -2.449 11.841 26 H GLU 4 H GLU 4 -0.325 1.965 13.081 27 HA GLU 4 HA GLU 4 -0.541 2.459 16.001 28 1HB GLU 4 1HB GLU 4 0.641 4.026 13.788 29 2HB GLU 4 2HB GLU 4 -0.509 4.954 14.753 30 1HG GLU 4 1HG GLU 4 0.709 4.583 16.759 31 2HG GLU 4 2HG GLU 4 1.588 3.213 16.086 32 HA PRO 5 HA PRO 5 -4.867 3.178 15.351 33 1HB PRO 5 1HB PRO 5 -5.477 5.101 17.221 34 2HB PRO 5 2HB PRO 5 -5.062 3.416 17.628 35 1HG PRO 5 1HG PRO 5 -3.356 5.879 17.832 36 2HG PRO 5 2HG PRO 5 -3.378 4.421 18.872 37 1HD PRO 5 1HD PRO 5 -1.571 4.992 16.778 38 2HD PRO 5 2HD PRO 5 -1.786 3.404 17.573 39 H GLU 6 H GLU 6 -2.698 5.091 14.029 40 HA GLU 6 HA GLU 6 -3.714 7.613 13.455 41 1HB GLU 6 1HB GLU 6 -2.314 7.535 11.501 42 2HB GLU 6 2HB GLU 6 -1.489 6.790 12.860 43 1HG GLU 6 1HG GLU 6 -2.785 4.628 11.535 44 2HG GLU 6 2HG GLU 6 -2.223 5.673 10.237 45 H TYR 7 H TYR 7 -5.282 8.455 12.214 46 HA TYR 7 HA TYR 7 -7.442 6.784 11.394 47 1HB TYR 7 1HB TYR 7 -6.718 9.698 11.114 48 2HB TYR 7 2HB TYR 7 -8.044 9.092 10.157 49 HD1 TYR 7 HD1 TYR 7 -7.330 10.641 13.197 50 HD2 TYR 7 HD2 TYR 7 -9.750 7.460 11.572 51 HE1 TYR 7 HE1 TYR 7 -8.994 10.926 15.051 52 HE2 TYR 7 HE2 TYR 7 -11.364 7.718 13.411 53 HH TYR 7 HH TYR 7 -11.913 8.887 15.285 54 HA PRO 8 HA PRO 8 -6.393 5.756 7.211 55 1HB PRO 8 1HB PRO 8 -8.847 5.701 5.939 56 2HB PRO 8 2HB PRO 8 -8.283 4.458 7.090 57 1HG PRO 8 1HG PRO 8 -10.237 6.694 7.534 58 2HG PRO 8 2HG PRO 8 -10.206 5.052 8.249 59 1HD PRO 8 1HD PRO 8 -9.294 7.433 9.433 60 2HD PRO 8 2HD PRO 8 -8.909 5.778 10.001 61 H GLY 9 H GLY 9 -6.776 6.483 4.892 62 1HA GLY 9 1HA GLY 9 -7.472 8.528 3.522 63 2HA GLY 9 2HA GLY 9 -6.601 9.461 4.748 64 H ASP 10 H ASP 10 -6.243 8.526 1.667 65 HA ASP 10 HA ASP 10 -3.544 7.496 1.635 66 1HB ASP 10 1HB ASP 10 -3.804 7.953 -0.800 67 2HB ASP 10 2HB ASP 10 -5.055 6.919 -0.123 68 H ASN 11 H ASN 11 -2.528 9.063 3.066 69 HA ASN 11 HA ASN 11 -1.178 11.182 1.639 70 1HB ASN 11 1HB ASN 11 -1.995 13.082 3.131 71 2HB ASN 11 2HB ASN 11 -3.083 12.566 1.859 72 1HD2 ASN 11 1HD2 ASN 11 -4.904 11.152 2.471 73 2HD2 ASN 11 2HD2 ASN 11 -5.446 11.237 4.178 74 H ALA 12 H ALA 12 0.504 9.690 2.499 75 HA ALA 12 HA ALA 12 1.600 10.852 4.911 76 1HB ALA 12 1HB ALA 12 1.759 8.743 6.194 77 2HB ALA 12 2HB ALA 12 0.070 9.137 5.873 78 3HB ALA 12 3HB ALA 12 0.869 7.892 4.902 79 H THR 13 H THR 13 3.605 9.229 5.479 80 HA THR 13 HA THR 13 5.602 9.629 3.578 81 HB THR 13 HB THR 13 6.844 7.920 4.970 82 HG1 THR 13 HG1 THR 13 5.288 6.552 5.709 83 1HG2 THR 13 1HG2 THR 13 6.648 10.355 5.672 84 2HG2 THR 13 2HG2 THR 13 5.292 9.865 6.721 85 3HG2 THR 13 3HG2 THR 13 6.907 9.194 6.992 86 HA PRO 14 HA PRO 14 4.905 6.522 0.566 87 1HB PRO 14 1HB PRO 14 7.461 5.964 -0.360 88 2HB PRO 14 2HB PRO 14 6.504 7.414 -0.766 89 1HG PRO 14 1HG PRO 14 8.790 7.154 1.148 90 2HG PRO 14 2HG PRO 14 8.282 8.561 0.168 91 1HD PRO 14 1HD PRO 14 7.763 8.153 2.904 92 2HD PRO 14 2HD PRO 14 6.932 9.335 1.853 93 H GLU 15 H GLU 15 6.672 5.746 3.378 94 HA GLU 15 HA GLU 15 6.742 2.844 2.970 95 1HB GLU 15 1HB GLU 15 7.639 2.776 5.219 96 2HB GLU 15 2HB GLU 15 8.463 4.042 4.302 97 1HG GLU 15 1HG GLU 15 7.061 5.764 5.356 98 2HG GLU 15 2HG GLU 15 6.169 4.546 6.255 99 H GLN 16 H GLN 16 4.289 5.127 3.964 100 HA GLN 16 HA GLN 16 2.965 3.195 5.766 101 1HB GLN 16 1HB GLN 16 3.174 5.770 6.075 102 2HB GLN 16 2HB GLN 16 1.868 5.896 4.916 103 1HG GLN 16 1HG GLN 16 1.573 4.039 7.301 104 2HG GLN 16 2HG GLN 16 1.512 5.769 7.585 105 1HE2 GLN 16 1HE2 GLN 16 -0.663 3.673 7.888 106 2HE2 GLN 16 2HE2 GLN 16 -1.940 4.415 6.923 107 H MET 17 H MET 17 2.173 4.983 2.768 108 HA MET 17 HA MET 17 -0.183 3.544 2.124 109 1HB MET 17 1HB MET 17 1.297 5.655 0.997 110 2HB MET 17 2HB MET 17 1.365 4.404 -0.245 111 1HG MET 17 1HG MET 17 -1.222 5.193 1.135 112 2HG MET 17 2HG MET 17 -0.619 6.076 -0.263 113 1HE MET 17 1HE MET 17 -3.367 5.175 -1.382 114 2HE MET 17 2HE MET 17 -3.752 3.494 -0.931 115 3HE MET 17 3HE MET 17 -3.327 4.671 0.327 116 H ALA 18 H ALA 18 3.159 2.577 1.771 117 HA ALA 18 HA ALA 18 3.007 0.489 -0.090 118 1HB ALA 18 1HB ALA 18 5.040 -0.277 0.928 119 2HB ALA 18 2HB ALA 18 5.046 1.486 1.092 120 3HB ALA 18 3HB ALA 18 4.633 0.469 2.487 121 H GLN 19 H GLN 19 1.882 0.558 3.283 122 HA GLN 19 HA GLN 19 1.380 -2.282 3.542 123 1HB GLN 19 1HB GLN 19 1.260 0.096 5.175 124 2HB GLN 19 2HB GLN 19 -0.323 -0.642 5.248 125 1HG GLN 19 1HG GLN 19 2.062 -2.457 5.608 126 2HG GLN 19 2HG GLN 19 1.752 -1.269 6.864 127 1HE2 GLN 19 1HE2 GLN 19 -0.370 -1.277 7.984 128 2HE2 GLN 19 2HE2 GLN 19 -1.272 -2.796 7.967 129 H TYR 20 H TYR 20 -0.774 0.515 2.921 130 HA TYR 20 HA TYR 20 -3.166 -0.959 2.408 131 1HB TYR 20 1HB TYR 20 -2.162 1.814 1.880 132 2HB TYR 20 2HB TYR 20 -3.427 1.248 0.812 133 HD1 TYR 20 HD1 TYR 20 -2.696 2.342 4.233 134 HD2 TYR 20 HD2 TYR 20 -5.638 0.538 1.643 135 HE1 TYR 20 HE1 TYR 20 -4.469 2.814 5.916 136 HE2 TYR 20 HE2 TYR 20 -7.414 1.037 3.316 137 HH TYR 20 HH TYR 20 -6.652 2.154 6.548 138 H ALA 21 H ALA 21 -0.641 0.212 0.117 139 HA ALA 21 HA ALA 21 -1.816 -0.747 -2.245 140 1HB ALA 21 1HB ALA 21 0.249 -0.285 -3.244 141 2HB ALA 21 2HB ALA 21 0.309 0.745 -1.806 142 3HB ALA 21 3HB ALA 21 1.185 -0.799 -1.823 143 H ALA 22 H ALA 22 0.433 -2.463 -0.013 144 HA ALA 22 HA ALA 22 0.495 -4.953 -1.382 145 1HB ALA 22 1HB ALA 22 1.053 -5.857 0.919 146 2HB ALA 22 2HB ALA 22 2.091 -4.530 0.347 147 3HB ALA 22 3HB ALA 22 0.828 -4.217 1.553 148 H GLU 23 H GLU 23 -1.668 -3.959 1.385 149 HA GLU 23 HA GLU 23 -3.277 -6.273 1.363 150 1HB GLU 23 1HB GLU 23 -3.330 -4.567 3.107 151 2HB GLU 23 2HB GLU 23 -4.173 -3.452 2.039 152 1HG GLU 23 1HG GLU 23 -5.424 -6.173 2.280 153 2HG GLU 23 2HG GLU 23 -5.319 -5.300 3.793 154 H LEU 24 H LEU 24 -3.742 -3.292 -0.568 155 HA LEU 24 HA LEU 24 -6.056 -4.001 -1.928 156 1HB LEU 24 1HB LEU 24 -4.677 -1.825 -1.886 157 2HB LEU 24 2HB LEU 24 -3.798 -2.462 -3.273 158 1HD1 LEU 24 1HD1 LEU 24 -5.593 0.001 -2.813 159 2HD1 LEU 24 2HD1 LEU 24 -5.045 -0.174 -4.495 160 3HD1 LEU 24 3HD1 LEU 24 -6.781 -0.087 -4.121 161 1HD2 LEU 24 1HD2 LEU 24 -4.918 -2.274 -5.564 162 2HD2 LEU 24 2HD2 LEU 24 -5.908 -3.628 -5.029 163 3HD2 LEU 24 3HD2 LEU 24 -6.693 -2.184 -5.636 164 1HG LEU 24 1HG LEU 24 -6.837 -2.237 -3.181 165 H ARG 25 H ARG 25 -2.690 -4.698 -3.018 166 HA ARG 25 HA ARG 25 -3.278 -6.172 -5.373 167 1HB ARG 25 1HB ARG 25 -1.007 -5.698 -4.927 168 2HB ARG 25 2HB ARG 25 -1.051 -6.422 -3.323 169 1HG ARG 25 1HG ARG 25 -1.239 -8.665 -4.229 170 2HG ARG 25 2HG ARG 25 -1.401 -8.037 -5.871 171 1HD ARG 25 1HD ARG 25 1.056 -7.025 -4.649 172 2HD ARG 25 2HD ARG 25 0.956 -8.762 -4.419 173 HE ARG 25 HNE ARG 25 1.108 -9.134 -6.716 174 1HH1 ARG 25 2HH2 ARG 25 0.693 -5.698 -6.226 175 2HH1 ARG 25 1HH2 ARG 25 1.038 -5.298 -7.886 176 1HH2 ARG 25 2HH1 ARG 25 1.590 -8.574 -8.861 177 2HH2 ARG 25 1HH1 ARG 25 1.585 -6.907 -9.320 178 H ARG 26 H ARG 26 -3.443 -7.266 -2.031 179 HA ARG 26 HA ARG 26 -4.118 -10.041 -2.749 180 1HB ARG 26 1HB ARG 26 -4.781 -9.034 -0.008 181 2HB ARG 26 2HB ARG 26 -4.041 -10.550 -0.518 182 1HG ARG 26 1HG ARG 26 -1.954 -8.975 -1.098 183 2HG ARG 26 2HG ARG 26 -2.843 -7.846 -0.066 184 1HD ARG 26 1HD ARG 26 -1.417 -8.758 1.440 185 2HD ARG 26 2HD ARG 26 -2.873 -9.752 1.673 186 HE ARG 26 HNE ARG 26 -1.076 -10.828 -0.334 187 1HH1 ARG 26 2HH2 ARG 26 -1.468 -10.638 3.105 188 2HH1 ARG 26 1HH2 ARG 26 -0.624 -12.118 3.456 189 1HH2 ARG 26 2HH1 ARG 26 0.183 -12.628 0.073 190 2HH2 ARG 26 1HH1 ARG 26 0.381 -13.208 1.694 191 H TYR 27 H TYR 27 -5.870 -7.197 -1.574 192 HA TYR 27 HA TYR 27 -8.473 -8.175 -1.423 193 1HB TYR 27 1HB TYR 27 -7.379 -5.790 -0.977 194 2HB TYR 27 2HB TYR 27 -8.012 -5.432 -2.570 195 HD1 TYR 27 HD1 TYR 27 -8.651 -4.771 0.623 196 HD2 TYR 27 HD2 TYR 27 -10.691 -6.719 -2.646 197 HE1 TYR 27 HE1 TYR 27 -10.808 -4.231 1.659 198 HE2 TYR 27 HE2 TYR 27 -12.863 -6.194 -1.592 199 HH TYR 27 HH TYR 27 -13.080 -4.413 1.486 200 H ILE 28 H ILE 28 -6.839 -6.798 -4.320 201 HA ILE 28 HA ILE 28 -8.842 -7.051 -6.249 202 HB ILE 28 HB ILE 28 -5.839 -7.315 -6.341 203 1HG1 ILE 28 1HG1 ILE 28 -7.782 -5.358 -7.628 204 2HG1 ILE 28 2HG1 ILE 28 -7.088 -5.146 -6.038 205 1HG2 ILE 28 1HG2 ILE 28 -7.690 -7.833 -8.692 206 2HG2 ILE 28 2HG2 ILE 28 -5.991 -7.347 -8.885 207 3HG2 ILE 28 3HG2 ILE 28 -6.380 -8.856 -8.094 208 1HD1 ILE 28 1HD1 ILE 28 -5.784 -3.838 -7.594 209 2HD1 ILE 28 2HD1 ILE 28 -4.784 -5.199 -7.062 210 3HD1 ILE 28 3HD1 ILE 28 -5.553 -5.212 -8.671 211 H ASN 29 H ASN 29 -6.549 -9.638 -5.361 212 HA ASN 29 HA ASN 29 -7.700 -11.643 -7.031 213 1HB ASN 29 1HB ASN 29 -5.407 -11.595 -5.907 214 2HB ASN 29 2HB ASN 29 -6.208 -12.046 -4.398 215 1HD2 ASN 29 1HD2 ASN 29 -5.647 -14.228 -4.087 216 2HD2 ASN 29 2HD2 ASN 29 -5.831 -15.401 -5.417 217 H MET 30 H MET 30 -8.265 -10.795 -3.622 218 HA MET 30 HA MET 30 -10.371 -12.702 -3.083 219 1HB MET 30 1HB MET 30 -9.030 -10.390 -1.748 220 2HB MET 30 2HB MET 30 -10.677 -10.687 -1.226 221 1HG MET 30 1HG MET 30 -8.677 -12.955 -1.451 222 2HG MET 30 2HG MET 30 -8.698 -11.914 -0.031 223 1HE MET 30 1HE MET 30 -10.362 -11.899 1.819 224 2HE MET 30 2HE MET 30 -11.600 -11.262 0.713 225 3HE MET 30 3HE MET 30 -11.981 -12.633 1.772 226 H LEU 31 H LEU 31 -10.454 -9.787 -4.846 227 HA LEU 31 HA LEU 31 -13.415 -9.550 -4.697 228 1HB LEU 31 1HB LEU 31 -12.602 -7.440 -4.339 229 2HB LEU 31 2HB LEU 31 -11.095 -7.774 -5.158 230 1HD1 LEU 31 1HD1 LEU 31 -14.612 -7.342 -5.851 231 2HD1 LEU 31 2HD1 LEU 31 -14.292 -5.704 -6.461 232 3HD1 LEU 31 3HD1 LEU 31 -14.388 -7.072 -7.581 233 1HD2 LEU 31 1HD2 LEU 31 -10.751 -5.865 -6.239 234 2HD2 LEU 31 2HD2 LEU 31 -11.926 -5.220 -7.374 235 3HD2 LEU 31 3HD2 LEU 31 -12.204 -5.060 -5.608 236 1HG LEU 31 1HG LEU 31 -12.201 -7.536 -7.344 237 H THR 32 H THR 32 -11.052 -11.078 -6.568 238 HA THR 32 HA THR 32 -10.981 -12.029 -8.633 239 HB THR 32 HB THR 32 -14.022 -11.948 -8.492 240 HG1 THR 32 HG1 THR 32 -12.050 -13.363 -7.167 241 1HG2 THR 32 1HG2 THR 32 -13.483 -12.809 -10.660 242 2HG2 THR 32 2HG2 THR 32 -12.089 -13.725 -10.032 243 3HG2 THR 32 3HG2 THR 32 -13.752 -14.217 -9.634 244 H ARG 33 H ARG 33 -10.991 -9.063 -8.368 245 HA ARG 33 HA ARG 33 -11.305 -8.440 -11.210 246 1HB ARG 33 1HB ARG 33 -13.473 -7.929 -9.681 247 2HB ARG 33 2HB ARG 33 -12.612 -6.426 -9.379 248 1HG ARG 33 1HG ARG 33 -12.875 -7.397 -12.230 249 2HG ARG 33 2HG ARG 33 -14.308 -6.813 -11.424 250 1HD ARG 33 1HD ARG 33 -11.777 -5.128 -11.420 251 2HD ARG 33 2HD ARG 33 -12.828 -5.148 -12.831 252 HE ARG 33 HNE ARG 33 -13.293 -3.753 -10.374 253 1HH1 ARG 33 2HH2 ARG 33 -15.068 -5.393 -12.899 254 2HH1 ARG 33 1HH2 ARG 33 -16.553 -4.537 -12.607 255 1HH2 ARG 33 2HH1 ARG 33 -15.243 -2.653 -9.992 256 2HH2 ARG 33 1HH1 ARG 33 -16.640 -3.076 -10.933 257 HA PRO 34 HA PRO 34 -7.667 -6.065 -9.957 258 1HB PRO 34 1HB PRO 34 -6.932 -5.054 -12.383 259 2HB PRO 34 2HB PRO 34 -6.699 -6.752 -11.898 260 1HG PRO 34 1HG PRO 34 -8.801 -5.605 -13.711 261 2HG PRO 34 2HG PRO 34 -7.962 -7.184 -13.798 262 1HD PRO 34 1HD PRO 34 -10.523 -6.712 -12.730 263 2HD PRO 34 2HD PRO 34 -9.535 -8.174 -12.455 264 H ARG 35 H ARG 35 -9.398 -4.903 -8.718 265 HA ARG 35 HA ARG 35 -10.476 -2.422 -9.587 266 1HB ARG 35 1HB ARG 35 -10.131 -3.732 -6.993 267 2HB ARG 35 2HB ARG 35 -9.660 -2.061 -6.857 268 1HG ARG 35 1HG ARG 35 -11.902 -1.518 -8.135 269 2HG ARG 35 2HG ARG 35 -12.375 -3.141 -7.640 270 1HD ARG 35 1HD ARG 35 -11.591 -2.364 -5.250 271 2HD ARG 35 2HD ARG 35 -11.656 -0.737 -5.954 272 HE ARG 35 HNE ARG 35 -14.113 -2.229 -6.407 273 1HH1 ARG 35 2HH2 ARG 35 -12.456 -0.382 -3.967 274 2HH1 ARG 35 1HH2 ARG 35 -13.908 0.026 -3.105 275 1HH2 ARG 35 2HH1 ARG 35 -16.055 -1.681 -5.300 276 2HH2 ARG 35 1HH1 ARG 35 -15.913 -0.761 -3.857 277 H TYR 36 H TYR 36 -9.719 -0.532 -9.965 278 HA TYR 36 HA TYR 36 -6.844 0.056 -9.652 279 1HB TYR 36 1HB TYR 36 -8.952 0.688 -11.554 280 2HB TYR 36 2HB TYR 36 -8.290 2.183 -10.934 281 HD1 TYR 36 HD1 TYR 36 -5.492 1.882 -10.614 282 HD2 TYR 36 HD2 TYR 36 -8.030 0.077 -13.602 283 HE1 TYR 36 HE1 TYR 36 -3.573 1.789 -12.190 284 HE2 TYR 36 HE2 TYR 36 -6.114 0.017 -15.190 285 HH TYR 36 HH TYR 36 -2.970 1.468 -14.397 286 1HN NH2 37 1HN NH2 37 -9.997 1.795 -8.862 287 2HN NH2 37 2HN NH2 37 -9.196 2.660 -7.543 Start of MODEL 18 1 1H ALA 1 1H ALA 1 -8.895 19.664 11.183 2 2H ALA 1 2H ALA 1 -9.120 21.250 10.814 3 3H ALA 1 3H ALA 1 -7.782 20.787 11.650 4 HA ALA 1 HA ALA 1 -9.411 19.875 13.348 5 1HB ALA 1 1HB ALA 1 -8.106 22.457 13.110 6 2HB ALA 1 2HB ALA 1 -9.630 22.596 14.013 7 3HB ALA 1 3HB ALA 1 -8.402 21.438 14.532 8 HA PRO 2 HA PRO 2 -13.400 22.254 12.522 9 1HB PRO 2 1HB PRO 2 -13.685 23.864 10.263 10 2HB PRO 2 2HB PRO 2 -13.204 24.420 11.886 11 1HG PRO 2 1HG PRO 2 -11.507 24.068 9.466 12 2HG PRO 2 2HG PRO 2 -11.261 25.120 10.888 13 1HD PRO 2 1HD PRO 2 -10.032 22.630 10.342 14 2HD PRO 2 2HD PRO 2 -9.936 23.561 11.862 15 H LEU 3 H LEU 3 -12.255 21.938 9.140 16 HA LEU 3 HA LEU 3 -13.397 19.337 8.614 17 1HB LEU 3 1HB LEU 3 -15.480 20.682 8.600 18 2HB LEU 3 2HB LEU 3 -14.691 21.903 7.619 19 1HD1 LEU 3 1HD1 LEU 3 -16.444 18.791 7.761 20 2HD1 LEU 3 2HD1 LEU 3 -16.519 18.435 6.027 21 3HD1 LEU 3 3HD1 LEU 3 -15.069 18.014 6.942 22 1HD2 LEU 3 1HD2 LEU 3 -16.185 22.055 6.072 23 2HD2 LEU 3 2HD2 LEU 3 -16.046 20.954 4.703 24 3HD2 LEU 3 3HD2 LEU 3 -17.288 20.675 5.941 25 1HG LEU 3 1HG LEU 3 -14.425 19.971 5.837 26 H GLU 4 H GLU 4 -11.970 18.572 7.166 27 HA GLU 4 HA GLU 4 -11.061 19.173 4.770 28 1HB GLU 4 1HB GLU 4 -9.694 21.099 6.599 29 2HB GLU 4 2HB GLU 4 -8.619 20.207 5.560 30 1HG GLU 4 1HG GLU 4 -11.052 21.632 4.419 31 2HG GLU 4 2HG GLU 4 -9.524 22.455 4.720 32 HA PRO 5 HA PRO 5 -7.752 16.387 6.613 33 1HB PRO 5 1HB PRO 5 -7.358 16.098 9.319 34 2HB PRO 5 2HB PRO 5 -6.530 17.311 8.300 35 1HG PRO 5 1HG PRO 5 -8.787 17.699 10.224 36 2HG PRO 5 2HG PRO 5 -7.502 18.841 9.710 37 1HD PRO 5 1HD PRO 5 -10.190 18.718 8.775 38 2HD PRO 5 2HD PRO 5 -8.858 19.695 8.088 39 H GLU 6 H GLU 6 -8.867 14.668 5.923 40 HA GLU 6 HA GLU 6 -10.135 12.910 7.872 41 1HB GLU 6 1HB GLU 6 -12.145 12.595 6.540 42 2HB GLU 6 2HB GLU 6 -12.009 14.264 7.061 43 1HG GLU 6 1HG GLU 6 -10.737 14.015 4.449 44 2HG GLU 6 2HG GLU 6 -12.258 13.155 4.388 45 H TYR 7 H TYR 7 -10.759 10.833 6.563 46 HA TYR 7 HA TYR 7 -8.693 9.335 5.655 47 1HB TYR 7 1HB TYR 7 -11.637 9.300 5.232 48 2HB TYR 7 2HB TYR 7 -10.700 8.334 4.121 49 HD1 TYR 7 HD1 TYR 7 -10.080 6.170 4.650 50 HD2 TYR 7 HD2 TYR 7 -11.026 8.919 7.840 51 HE1 TYR 7 HE1 TYR 7 -9.951 4.308 6.302 52 HE2 TYR 7 HE2 TYR 7 -10.881 7.068 9.480 53 HH TYR 7 HH TYR 7 -10.619 4.784 9.766 54 HA PRO 8 HA PRO 8 -7.929 11.651 1.821 55 1HB PRO 8 1HB PRO 8 -5.185 11.238 1.670 56 2HB PRO 8 2HB PRO 8 -5.986 12.546 2.578 57 1HG PRO 8 1HG PRO 8 -4.681 10.087 3.624 58 2HG PRO 8 2HG PRO 8 -4.998 11.650 4.433 59 1HD PRO 8 1HD PRO 8 -6.504 9.209 4.651 60 2HD PRO 8 2HD PRO 8 -6.864 10.780 5.394 61 H GLY 9 H GLY 9 -6.776 10.996 -0.245 62 1HA GLY 9 1HA GLY 9 -7.249 8.099 -0.851 63 2HA GLY 9 2HA GLY 9 -7.405 9.421 -2.010 64 H ASP 10 H ASP 10 -5.247 7.327 -0.302 65 HA ASP 10 HA ASP 10 -3.075 6.769 -0.399 66 1HB ASP 10 1HB ASP 10 -3.509 7.566 -3.290 67 2HB ASP 10 2HB ASP 10 -2.118 6.663 -2.690 68 H ASN 11 H ASN 11 -2.483 8.502 1.082 69 HA ASN 11 HA ASN 11 -0.301 10.081 0.033 70 1HB ASN 11 1HB ASN 11 -2.470 11.400 -0.577 71 2HB ASN 11 2HB ASN 11 -2.577 11.773 1.137 72 1HD2 ASN 11 1HD2 ASN 11 -0.657 12.857 2.117 73 2HD2 ASN 11 2HD2 ASN 11 0.339 13.865 1.031 74 H ALA 12 H ALA 12 0.948 9.044 1.642 75 HA ALA 12 HA ALA 12 0.922 10.340 4.199 76 1HB ALA 12 1HB ALA 12 0.536 8.392 5.602 77 2HB ALA 12 2HB ALA 12 -0.840 8.524 4.503 78 3HB ALA 12 3HB ALA 12 0.427 7.330 4.177 79 H THR 13 H THR 13 2.606 8.883 5.609 80 HA THR 13 HA THR 13 5.153 9.227 4.596 81 HB THR 13 HB THR 13 5.808 7.667 6.457 82 HG1 THR 13 HG1 THR 13 4.053 6.913 7.750 83 1HG2 THR 13 1HG2 THR 13 5.236 10.109 6.887 84 2HG2 THR 13 2HG2 THR 13 3.616 9.566 7.382 85 3HG2 THR 13 3HG2 THR 13 5.048 9.021 8.275 86 HA PRO 14 HA PRO 14 5.832 5.861 1.824 87 1HB PRO 14 1HB PRO 14 8.568 5.500 1.986 88 2HB PRO 14 2HB PRO 14 7.766 6.853 1.143 89 1HG PRO 14 1HG PRO 14 9.147 6.851 3.796 90 2HG PRO 14 2HG PRO 14 8.974 8.173 2.605 91 1HD PRO 14 1HD PRO 14 7.454 7.793 4.961 92 2HD PRO 14 2HD PRO 14 7.069 8.921 3.630 93 H GLU 15 H GLU 15 6.117 5.465 5.135 94 HA GLU 15 HA GLU 15 6.628 2.554 5.066 95 1HB GLU 15 1HB GLU 15 6.678 2.664 7.456 96 2HB GLU 15 2HB GLU 15 7.692 3.966 6.826 97 1HG GLU 15 1HG GLU 15 5.976 5.618 7.286 98 2HG GLU 15 2HG GLU 15 4.806 4.380 7.741 99 H GLN 16 H GLN 16 3.929 4.684 4.763 100 HA GLN 16 HA GLN 16 2.069 2.610 5.860 101 1HB GLN 16 1HB GLN 16 2.006 5.067 6.661 102 2HB GLN 16 2HB GLN 16 1.365 5.445 5.062 103 1HG GLN 16 1HG GLN 16 -0.219 3.266 5.848 104 2HG GLN 16 2HG GLN 16 0.095 4.072 7.377 105 1HE2 GLN 16 1HE2 GLN 16 -1.051 6.047 7.800 106 2HE2 GLN 16 2HE2 GLN 16 -2.196 6.659 6.600 107 H MET 17 H MET 17 2.503 4.785 3.030 108 HA MET 17 HA MET 17 0.426 3.654 1.456 109 1HB MET 17 1HB MET 17 2.075 5.792 1.204 110 2HB MET 17 2HB MET 17 2.887 4.704 0.079 111 1HG MET 17 1HG MET 17 -0.120 5.176 -0.010 112 2HG MET 17 2HG MET 17 0.993 6.310 -0.758 113 1HE MET 17 1HE MET 17 2.949 4.262 -3.241 114 2HE MET 17 2HE MET 17 1.928 5.667 -3.633 115 3HE MET 17 3HE MET 17 2.878 5.650 -2.134 116 H ALA 18 H ALA 18 3.738 2.600 1.985 117 HA ALA 18 HA ALA 18 3.698 0.397 0.081 118 1HB ALA 18 1HB ALA 18 5.880 -0.135 1.277 119 2HB ALA 18 2HB ALA 18 5.785 1.470 0.530 120 3HB ALA 18 3HB ALA 18 5.592 1.291 2.290 121 H GLN 19 H GLN 19 1.830 0.707 2.711 122 HA GLN 19 HA GLN 19 2.004 -2.174 3.472 123 1HB GLN 19 1HB GLN 19 2.109 0.188 5.129 124 2HB GLN 19 2HB GLN 19 0.536 -0.544 5.379 125 1HG GLN 19 1HG GLN 19 1.848 -1.579 6.979 126 2HG GLN 19 2HG GLN 19 1.786 -2.783 5.690 127 1HE2 GLN 19 1HE2 GLN 19 3.795 -3.371 7.291 128 2HE2 GLN 19 2HE2 GLN 19 5.298 -2.694 6.620 129 H TYR 20 H TYR 20 -0.308 0.576 3.276 130 HA TYR 20 HA TYR 20 -2.643 -1.063 3.127 131 1HB TYR 20 1HB TYR 20 -2.185 1.575 3.466 132 2HB TYR 20 2HB TYR 20 -2.615 1.618 1.770 133 HD1 TYR 20 HD1 TYR 20 -4.880 -0.239 1.459 134 HD2 TYR 20 HD2 TYR 20 -3.899 2.357 4.772 135 HE1 TYR 20 HE1 TYR 20 -7.238 -0.244 2.151 136 HE2 TYR 20 HE2 TYR 20 -6.300 2.388 5.433 137 HH TYR 20 HH TYR 20 -8.547 0.176 4.359 138 H ALA 21 H ALA 21 -0.565 0.278 0.485 139 HA ALA 21 HA ALA 21 -2.218 -0.490 -1.677 140 1HB ALA 21 1HB ALA 21 0.827 -0.410 -1.622 141 2HB ALA 21 2HB ALA 21 -0.241 -0.180 -3.029 142 3HB ALA 21 3HB ALA 21 -0.210 1.030 -1.734 143 H ALA 22 H ALA 22 0.242 -2.372 0.100 144 HA ALA 22 HA ALA 22 0.143 -4.748 -1.497 145 1HB ALA 22 1HB ALA 22 0.886 -4.242 1.412 146 2HB ALA 22 2HB ALA 22 1.041 -5.814 0.619 147 3HB ALA 22 3HB ALA 22 1.975 -4.426 0.025 148 H GLU 23 H GLU 23 -2.096 -3.453 0.909 149 HA GLU 23 HA GLU 23 -3.586 -5.877 1.359 150 1HB GLU 23 1HB GLU 23 -3.482 -3.423 2.600 151 2HB GLU 23 2HB GLU 23 -4.978 -3.277 1.678 152 1HG GLU 23 1HG GLU 23 -5.643 -4.191 3.739 153 2HG GLU 23 2HG GLU 23 -5.622 -5.578 2.649 154 H LEU 24 H LEU 24 -3.960 -3.053 -0.821 155 HA LEU 24 HA LEU 24 -6.437 -3.810 -2.019 156 1HB LEU 24 1HB LEU 24 -5.446 -1.553 -2.308 157 2HB LEU 24 2HB LEU 24 -4.102 -2.265 -3.203 158 1HD1 LEU 24 1HD1 LEU 24 -8.025 -2.479 -4.856 159 2HD1 LEU 24 2HD1 LEU 24 -7.763 -2.397 -3.108 160 3HD1 LEU 24 3HD1 LEU 24 -7.694 -0.921 -4.073 161 1HD2 LEU 24 1HD2 LEU 24 -4.402 -0.773 -4.834 162 2HD2 LEU 24 2HD2 LEU 24 -5.166 -1.564 -6.210 163 3HD2 LEU 24 3HD2 LEU 24 -6.022 -0.283 -5.341 164 1HG LEU 24 1HG LEU 24 -5.865 -3.142 -4.868 165 H ARG 25 H ARG 25 -3.093 -4.565 -3.028 166 HA ARG 25 HA ARG 25 -3.568 -6.188 -5.284 167 1HB ARG 25 1HB ARG 25 -1.349 -5.688 -4.744 168 2HB ARG 25 2HB ARG 25 -1.474 -6.269 -3.096 169 1HG ARG 25 1HG ARG 25 -1.849 -8.228 -5.374 170 2HG ARG 25 2HG ARG 25 -0.234 -7.663 -4.992 171 1HD ARG 25 1HD ARG 25 -0.034 -9.131 -3.328 172 2HD ARG 25 2HD ARG 25 -1.358 -8.363 -2.476 173 HE ARG 25 HNE ARG 25 -2.618 -10.214 -2.893 174 1HH1 ARG 25 2HH2 ARG 25 -0.388 -10.026 -5.547 175 2HH1 ARG 25 1HH2 ARG 25 -0.933 -11.511 -6.286 176 1HH2 ARG 25 2HH1 ARG 25 -3.290 -12.160 -3.837 177 2HH2 ARG 25 1HH1 ARG 25 -2.558 -12.675 -5.318 178 H ARG 26 H ARG 26 -4.068 -7.019 -1.913 179 HA ARG 26 HA ARG 26 -4.674 -9.852 -2.447 180 1HB ARG 26 1HB ARG 26 -5.592 -8.551 0.107 181 2HB ARG 26 2HB ARG 26 -4.916 -10.157 -0.188 182 1HG ARG 26 1HG ARG 26 -2.709 -8.804 -0.740 183 2HG ARG 26 2HG ARG 26 -3.553 -7.503 0.081 184 1HD ARG 26 1HD ARG 26 -2.825 -8.239 2.029 185 2HD ARG 26 2HD ARG 26 -3.773 -9.724 1.805 186 HE ARG 26 HNE ARG 26 -1.257 -9.691 0.335 187 1HH1 ARG 26 2HH2 ARG 26 -2.517 -10.289 3.505 188 2HH1 ARG 26 1HH2 ARG 26 -1.256 -11.432 3.938 189 1HH2 ARG 26 2HH1 ARG 26 0.382 -11.123 0.883 190 2HH2 ARG 26 1HH1 ARG 26 0.335 -11.917 2.425 191 H TYR 27 H TYR 27 -6.528 -6.967 -1.507 192 HA TYR 27 HA TYR 27 -9.117 -7.951 -1.607 193 1HB TYR 27 1HB TYR 27 -8.111 -5.553 -1.123 194 2HB TYR 27 2HB TYR 27 -8.466 -5.257 -2.816 195 HD1 TYR 27 HD1 TYR 27 -10.017 -6.559 0.342 196 HD2 TYR 27 HD2 TYR 27 -10.647 -4.468 -3.377 197 HE1 TYR 27 HE1 TYR 27 -12.349 -5.996 1.048 198 HE2 TYR 27 HE2 TYR 27 -12.960 -3.894 -2.664 199 HH TYR 27 HH TYR 27 -14.418 -3.837 -0.831 200 H ILE 28 H ILE 28 -7.145 -6.894 -4.367 201 HA ILE 28 HA ILE 28 -9.004 -7.309 -6.459 202 HB ILE 28 HB ILE 28 -6.001 -7.343 -6.271 203 1HG1 ILE 28 1HG1 ILE 28 -7.746 -5.466 -7.890 204 2HG1 ILE 28 2HG1 ILE 28 -7.561 -5.231 -6.151 205 1HG2 ILE 28 1HG2 ILE 28 -6.407 -7.142 -9.001 206 2HG2 ILE 28 2HG2 ILE 28 -5.879 -8.602 -8.144 207 3HG2 ILE 28 3HG2 ILE 28 -7.572 -8.373 -8.544 208 1HD1 ILE 28 1HD1 ILE 28 -5.184 -5.420 -8.046 209 2HD1 ILE 28 2HD1 ILE 28 -5.920 -3.903 -7.482 210 3HD1 ILE 28 3HD1 ILE 28 -5.168 -5.011 -6.322 211 H ASN 29 H ASN 29 -6.431 -9.642 -5.495 212 HA ASN 29 HA ASN 29 -7.447 -11.779 -7.088 213 1HB ASN 29 1HB ASN 29 -5.155 -11.516 -5.954 214 2HB ASN 29 2HB ASN 29 -5.928 -12.094 -4.469 215 1HD2 ASN 29 1HD2 ASN 29 -5.679 -14.381 -4.197 216 2HD2 ASN 29 2HD2 ASN 29 -5.487 -15.411 -5.625 217 H MET 30 H MET 30 -8.221 -10.740 -3.794 218 HA MET 30 HA MET 30 -9.941 -12.905 -3.066 219 1HB MET 30 1HB MET 30 -8.792 -10.935 -1.666 220 2HB MET 30 2HB MET 30 -10.318 -10.112 -1.987 221 1HG MET 30 1HG MET 30 -10.828 -11.183 -0.012 222 2HG MET 30 2HG MET 30 -11.334 -12.435 -1.139 223 1HE MET 30 1HE MET 30 -7.276 -11.840 0.375 224 2HE MET 30 2HE MET 30 -8.682 -10.877 0.872 225 3HE MET 30 3HE MET 30 -8.099 -12.189 1.913 226 H LEU 31 H LEU 31 -10.449 -10.431 -5.368 227 HA LEU 31 HA LEU 31 -13.401 -10.791 -5.277 228 1HB LEU 31 1HB LEU 31 -13.594 -8.601 -5.498 229 2HB LEU 31 2HB LEU 31 -11.896 -8.474 -5.247 230 1HD1 LEU 31 1HD1 LEU 31 -14.523 -8.826 -7.629 231 2HD1 LEU 31 2HD1 LEU 31 -14.229 -7.137 -8.023 232 3HD1 LEU 31 3HD1 LEU 31 -13.632 -8.428 -9.093 233 1HD2 LEU 31 1HD2 LEU 31 -11.964 -6.440 -6.115 234 2HD2 LEU 31 2HD2 LEU 31 -10.808 -6.840 -7.389 235 3HD2 LEU 31 3HD2 LEU 31 -12.344 -6.085 -7.799 236 1HG LEU 31 1HG LEU 31 -11.762 -8.792 -7.885 237 H THR 32 H THR 32 -10.793 -12.211 -6.688 238 HA THR 32 HA THR 32 -10.393 -13.330 -8.635 239 HB THR 32 HB THR 32 -13.378 -13.302 -9.155 240 HG1 THR 32 HG1 THR 32 -13.114 -13.911 -7.050 241 1HG2 THR 32 1HG2 THR 32 -11.715 -15.774 -9.470 242 2HG2 THR 32 2HG2 THR 32 -13.129 -15.202 -10.381 243 3HG2 THR 32 3HG2 THR 32 -11.526 -14.525 -10.708 244 H ARG 33 H ARG 33 -10.311 -10.415 -8.682 245 HA ARG 33 HA ARG 33 -11.629 -9.058 -10.633 246 1HB ARG 33 1HB ARG 33 -9.800 -8.138 -9.110 247 2HB ARG 33 2HB ARG 33 -8.648 -8.754 -10.301 248 1HG ARG 33 1HG ARG 33 -8.795 -6.721 -11.267 249 2HG ARG 33 2HG ARG 33 -10.314 -7.300 -11.941 250 1HD ARG 33 1HD ARG 33 -11.370 -6.436 -9.721 251 2HD ARG 33 2HD ARG 33 -9.845 -5.540 -9.527 252 HE ARG 33 HNE ARG 33 -11.267 -5.238 -12.094 253 1HH1 ARG 33 2HH2 ARG 33 -10.772 -3.784 -8.942 254 2HH1 ARG 33 1HH2 ARG 33 -11.524 -2.278 -9.392 255 1HH2 ARG 33 2HH1 ARG 33 -12.204 -3.288 -12.635 256 2HH2 ARG 33 1HH1 ARG 33 -12.271 -2.003 -11.461 257 HA PRO 34 HA PRO 34 -10.316 -11.366 -14.285 258 1HB PRO 34 1HB PRO 34 -11.894 -10.084 -16.161 259 2HB PRO 34 2HB PRO 34 -12.469 -11.381 -15.074 260 1HG PRO 34 1HG PRO 34 -12.949 -8.431 -14.895 261 2HG PRO 34 2HG PRO 34 -13.982 -9.786 -14.349 262 1HD PRO 34 1HD PRO 34 -12.260 -8.196 -12.756 263 2HD PRO 34 2HD PRO 34 -13.042 -9.724 -12.255 264 H ARG 35 H ARG 35 -9.258 -10.829 -16.280 265 HA ARG 35 HA ARG 35 -7.511 -9.928 -17.402 266 1HB ARG 35 1HB ARG 35 -9.545 -8.316 -17.888 267 2HB ARG 35 2HB ARG 35 -8.634 -7.160 -16.945 268 1HG ARG 35 1HG ARG 35 -7.627 -6.674 -18.941 269 2HG ARG 35 2HG ARG 35 -6.620 -8.073 -18.575 270 1HD ARG 35 1HD ARG 35 -8.932 -9.184 -19.756 271 2HD ARG 35 2HD ARG 35 -8.680 -7.683 -20.656 272 HE ARG 35 HNE ARG 35 -6.178 -8.868 -20.629 273 1HH1 ARG 35 2HH2 ARG 35 -9.325 -9.858 -21.736 274 2HH1 ARG 35 1HH2 ARG 35 -8.701 -11.012 -22.902 275 1HH2 ARG 35 2HH1 ARG 35 -5.396 -10.275 -22.238 276 2HH2 ARG 35 1HH1 ARG 35 -6.514 -11.245 -23.148 277 H TYR 36 H TYR 36 -5.852 -10.472 -16.037 278 HA TYR 36 HA TYR 36 -5.022 -9.103 -13.736 279 1HB TYR 36 1HB TYR 36 -4.332 -11.406 -14.741 280 2HB TYR 36 2HB TYR 36 -3.092 -10.507 -15.600 281 HD1 TYR 36 HD1 TYR 36 -1.569 -8.909 -14.069 282 HD2 TYR 36 HD2 TYR 36 -3.931 -12.218 -12.597 283 HE1 TYR 36 HE1 TYR 36 -0.186 -8.991 -12.004 284 HE2 TYR 36 HE2 TYR 36 -2.533 -12.313 -10.558 285 HH TYR 36 HH TYR 36 -1.032 -11.059 -9.300 286 1HN NH2 37 1HN NH2 37 -4.281 -6.986 -13.510 287 2HN NH2 37 2HN NH2 37 -3.350 -6.180 -14.777 Start of MODEL 19 1 1H ALA 1 1H ALA 1 -5.112 -4.480 21.220 2 2H ALA 1 2H ALA 1 -5.199 -6.119 21.409 3 3H ALA 1 3H ALA 1 -3.736 -5.389 21.167 4 HA ALA 1 HA ALA 1 -4.067 -6.078 19.059 5 1HB ALA 1 1HB ALA 1 -6.074 -7.310 19.362 6 2HB ALA 1 2HB ALA 1 -7.026 -5.850 19.737 7 3HB ALA 1 3HB ALA 1 -6.446 -6.146 18.088 8 HA PRO 2 HA PRO 2 -4.014 -1.932 17.440 9 1HB PRO 2 1HB PRO 2 -3.846 -2.369 14.721 10 2HB PRO 2 2HB PRO 2 -2.533 -2.676 15.877 11 1HG PRO 2 1HG PRO 2 -4.365 -4.654 14.563 12 2HG PRO 2 2HG PRO 2 -2.651 -4.831 15.046 13 1HD PRO 2 1HD PRO 2 -4.915 -5.741 16.470 14 2HD PRO 2 2HD PRO 2 -3.254 -5.615 17.115 15 H LEU 3 H LEU 3 -6.351 -2.063 18.402 16 HA LEU 3 HA LEU 3 -8.378 -1.460 16.280 17 1HB LEU 3 1HB LEU 3 -8.546 -2.968 18.883 18 2HB LEU 3 2HB LEU 3 -9.915 -1.980 18.431 19 1HD1 LEU 3 1HD1 LEU 3 -11.042 -3.898 15.525 20 2HD1 LEU 3 2HD1 LEU 3 -11.300 -2.428 16.473 21 3HD1 LEU 3 3HD1 LEU 3 -9.964 -2.514 15.307 22 1HD2 LEU 3 1HD2 LEU 3 -8.868 -5.610 16.725 23 2HD2 LEU 3 2HD2 LEU 3 -8.465 -4.407 15.485 24 3HD2 LEU 3 3HD2 LEU 3 -7.611 -4.406 17.033 25 1HG LEU 3 1HG LEU 3 -10.271 -4.247 17.797 26 H GLU 4 H GLU 4 -7.847 0.603 16.087 27 HA GLU 4 HA GLU 4 -9.063 2.703 17.299 28 1HB GLU 4 1HB GLU 4 -6.750 1.927 19.000 29 2HB GLU 4 2HB GLU 4 -6.676 3.578 18.422 30 1HG GLU 4 1HG GLU 4 -9.027 3.951 19.253 31 2HG GLU 4 2HG GLU 4 -8.974 2.358 19.996 32 HA PRO 5 HA PRO 5 -5.533 4.545 14.759 33 1HB PRO 5 1HB PRO 5 -3.313 3.119 13.990 34 2HB PRO 5 2HB PRO 5 -3.467 3.985 15.540 35 1HG PRO 5 1HG PRO 5 -3.677 1.040 15.009 36 2HG PRO 5 2HG PRO 5 -3.086 1.899 16.464 37 1HD PRO 5 1HD PRO 5 -5.639 0.752 16.087 38 2HD PRO 5 2HD PRO 5 -5.163 1.870 17.394 39 H GLU 6 H GLU 6 -7.380 4.343 13.370 40 HA GLU 6 HA GLU 6 -6.599 3.362 10.743 41 1HB GLU 6 1HB GLU 6 -8.584 2.044 10.322 42 2HB GLU 6 2HB GLU 6 -7.692 1.380 11.670 43 1HG GLU 6 1HG GLU 6 -9.552 1.312 12.865 44 2HG GLU 6 2HG GLU 6 -9.553 3.052 12.946 45 H TYR 7 H TYR 7 -7.532 4.685 9.087 46 HA TYR 7 HA TYR 7 -9.882 6.214 9.639 47 1HB TYR 7 1HB TYR 7 -7.616 7.431 10.613 48 2HB TYR 7 2HB TYR 7 -7.584 8.030 8.970 49 HD1 TYR 7 HD1 TYR 7 -8.663 10.112 8.649 50 HD2 TYR 7 HD2 TYR 7 -10.076 7.477 11.769 51 HE1 TYR 7 HE1 TYR 7 -10.320 11.838 9.387 52 HE2 TYR 7 HE2 TYR 7 -11.702 9.184 12.495 53 HH TYR 7 HH TYR 7 -12.208 11.453 12.342 54 HA PRO 8 HA PRO 8 -9.725 6.043 5.133 55 1HB PRO 8 1HB PRO 8 -11.658 7.901 4.453 56 2HB PRO 8 2HB PRO 8 -12.007 6.274 5.091 57 1HG PRO 8 1HG PRO 8 -12.127 8.912 6.503 58 2HG PRO 8 2HG PRO 8 -13.107 7.437 6.760 59 1HD PRO 8 1HD PRO 8 -10.874 8.294 8.251 60 2HD PRO 8 2HD PRO 8 -11.633 6.685 8.352 61 H GLY 9 H GLY 9 -9.667 7.717 3.211 62 1HA GLY 9 1HA GLY 9 -8.750 9.638 2.231 63 2HA GLY 9 2HA GLY 9 -8.076 10.142 3.782 64 H ASP 10 H ASP 10 -7.255 9.098 0.784 65 HA ASP 10 HA ASP 10 -4.932 7.479 1.492 66 1HB ASP 10 1HB ASP 10 -5.767 8.423 -1.270 67 2HB ASP 10 2HB ASP 10 -4.754 7.052 -0.824 68 H ASN 11 H ASN 11 -3.650 9.004 2.637 69 HA ASN 11 HA ASN 11 -1.844 10.502 0.995 70 1HB ASN 11 1HB ASN 11 -4.106 11.998 1.474 71 2HB ASN 11 2HB ASN 11 -3.162 12.445 2.873 72 1HD2 ASN 11 1HD2 ASN 11 -2.508 14.566 2.296 73 2HD2 ASN 11 2HD2 ASN 11 -1.657 14.826 0.761 74 H ALA 12 H ALA 12 -0.157 9.433 2.013 75 HA ALA 12 HA ALA 12 0.645 10.478 4.560 76 1HB ALA 12 1HB ALA 12 -0.933 8.501 5.134 77 2HB ALA 12 2HB ALA 12 0.309 7.454 4.429 78 3HB ALA 12 3HB ALA 12 0.685 8.467 5.847 79 H THR 13 H THR 13 2.784 9.192 5.185 80 HA THR 13 HA THR 13 4.739 9.653 3.260 81 HB THR 13 HB THR 13 6.189 8.254 4.751 82 HG1 THR 13 HG1 THR 13 5.288 7.127 6.370 83 1HG2 THR 13 1HG2 THR 13 5.637 10.652 5.341 84 2HG2 THR 13 2HG2 THR 13 4.344 10.035 6.398 85 3HG2 THR 13 3HG2 THR 13 6.035 9.618 6.727 86 HA PRO 14 HA PRO 14 4.573 6.180 0.556 87 1HB PRO 14 1HB PRO 14 7.192 5.947 -0.294 88 2HB PRO 14 2HB PRO 14 6.052 7.211 -0.830 89 1HG PRO 14 1HG PRO 14 8.308 7.429 1.123 90 2HG PRO 14 2HG PRO 14 7.632 8.666 0.021 91 1HD PRO 14 1HD PRO 14 7.107 8.393 2.778 92 2HD PRO 14 2HD PRO 14 6.170 9.387 1.627 93 H GLU 15 H GLU 15 6.166 5.978 3.528 94 HA GLU 15 HA GLU 15 6.746 3.083 3.327 95 1HB GLU 15 1HB GLU 15 7.675 3.267 5.494 96 2HB GLU 15 2HB GLU 15 8.313 4.594 4.525 97 1HG GLU 15 1HG GLU 15 6.941 6.216 5.606 98 2HG GLU 15 2HG GLU 15 5.934 5.005 6.392 99 H GLN 16 H GLN 16 4.088 5.172 4.223 100 HA GLN 16 HA GLN 16 2.890 3.122 6.003 101 1HB GLN 16 1HB GLN 16 2.896 5.695 6.452 102 2HB GLN 16 2HB GLN 16 1.674 5.782 5.197 103 1HG GLN 16 1HG GLN 16 0.265 5.499 6.972 104 2HG GLN 16 2HG GLN 16 0.569 3.788 6.683 105 1HE2 GLN 16 1HE2 GLN 16 -0.249 4.888 9.264 106 2HE2 GLN 16 2HE2 GLN 16 1.184 4.720 10.293 107 H MET 17 H MET 17 2.080 4.988 3.034 108 HA MET 17 HA MET 17 -0.280 3.491 2.426 109 1HB MET 17 1HB MET 17 0.596 5.793 1.542 110 2HB MET 17 2HB MET 17 1.419 4.843 0.306 111 1HG MET 17 1HG MET 17 -1.496 4.241 0.757 112 2HG MET 17 2HG MET 17 -1.103 5.837 0.138 113 1HE MET 17 1HE MET 17 -2.929 4.182 -2.177 114 2HE MET 17 2HE MET 17 -2.390 5.794 -1.659 115 3HE MET 17 3HE MET 17 -1.904 5.170 -3.244 116 H ALA 18 H ALA 18 3.079 2.735 1.958 117 HA ALA 18 HA ALA 18 2.963 0.741 -0.049 118 1HB ALA 18 1HB ALA 18 5.030 -0.111 1.118 119 2HB ALA 18 2HB ALA 18 5.066 1.613 0.722 120 3HB ALA 18 3HB ALA 18 4.752 1.093 2.396 121 H GLN 19 H GLN 19 1.968 0.597 3.376 122 HA GLN 19 HA GLN 19 1.723 -2.303 3.457 123 1HB GLN 19 1HB GLN 19 1.522 -0.055 5.285 124 2HB GLN 19 2HB GLN 19 0.065 -1.015 5.444 125 1HG GLN 19 1HG GLN 19 2.733 -2.446 5.418 126 2HG GLN 19 2HG GLN 19 2.309 -1.486 6.827 127 1HE2 GLN 19 1HE2 GLN 19 1.128 -2.525 8.439 128 2HE2 GLN 19 2HE2 GLN 19 0.207 -3.990 8.089 129 H TYR 20 H TYR 20 -0.708 0.338 3.341 130 HA TYR 20 HA TYR 20 -2.982 -1.246 2.786 131 1HB TYR 20 1HB TYR 20 -2.202 1.631 2.364 132 2HB TYR 20 2HB TYR 20 -3.608 1.043 1.502 133 HD1 TYR 20 HD1 TYR 20 -5.372 -0.329 2.892 134 HD2 TYR 20 HD2 TYR 20 -2.576 2.510 4.552 135 HE1 TYR 20 HE1 TYR 20 -6.897 0.050 4.835 136 HE2 TYR 20 HE2 TYR 20 -4.101 2.884 6.474 137 HH TYR 20 HH TYR 20 -6.006 2.130 7.549 138 H ALA 21 H ALA 21 -0.712 0.269 0.407 139 HA ALA 21 HA ALA 21 -2.044 -0.665 -1.926 140 1HB ALA 21 1HB ALA 21 0.851 0.030 -1.306 141 2HB ALA 21 2HB ALA 21 0.289 -0.397 -2.938 142 3HB ALA 21 3HB ALA 21 -0.378 1.030 -2.114 143 H ALA 22 H ALA 22 0.476 -2.289 0.101 144 HA ALA 22 HA ALA 22 0.659 -4.664 -1.477 145 1HB ALA 22 1HB ALA 22 1.645 -3.734 1.108 146 2HB ALA 22 2HB ALA 22 1.042 -5.372 1.247 147 3HB ALA 22 3HB ALA 22 2.284 -4.993 0.039 148 H GLU 23 H GLU 23 -1.766 -3.602 0.879 149 HA GLU 23 HA GLU 23 -3.115 -6.140 1.076 150 1HB GLU 23 1HB GLU 23 -3.284 -4.037 2.628 151 2HB GLU 23 2HB GLU 23 -4.511 -3.502 1.480 152 1HG GLU 23 1HG GLU 23 -6.013 -4.763 2.548 153 2HG GLU 23 2HG GLU 23 -5.192 -6.197 1.958 154 H LEU 24 H LEU 24 -3.637 -3.201 -0.937 155 HA LEU 24 HA LEU 24 -5.969 -4.023 -2.257 156 1HB LEU 24 1HB LEU 24 -4.416 -1.787 -2.420 157 2HB LEU 24 2HB LEU 24 -3.940 -2.578 -3.918 158 1HD1 LEU 24 1HD1 LEU 24 -6.521 -0.400 -2.473 159 2HD1 LEU 24 2HD1 LEU 24 -7.929 -1.181 -3.227 160 3HD1 LEU 24 3HD1 LEU 24 -7.053 -1.999 -1.924 161 1HD2 LEU 24 1HD2 LEU 24 -6.484 -0.222 -4.991 162 2HD2 LEU 24 2HD2 LEU 24 -4.752 -0.557 -4.828 163 3HD2 LEU 24 3HD2 LEU 24 -5.750 -1.536 -5.919 164 1HG LEU 24 1HG LEU 24 -6.567 -2.854 -4.271 165 H ARG 25 H ARG 25 -2.615 -4.720 -3.207 166 HA ARG 25 HA ARG 25 -3.024 -6.314 -5.517 167 1HB ARG 25 1HB ARG 25 -0.826 -5.712 -4.909 168 2HB ARG 25 2HB ARG 25 -0.962 -6.379 -3.290 169 1HG ARG 25 1HG ARG 25 -1.151 -8.232 -5.682 170 2HG ARG 25 2HG ARG 25 0.416 -7.635 -5.157 171 1HD ARG 25 1HD ARG 25 0.100 -8.528 -2.902 172 2HD ARG 25 2HD ARG 25 -1.503 -9.111 -3.292 173 HE ARG 25 HNE ARG 25 0.996 -10.348 -4.010 174 1HH1 ARG 25 2HH2 ARG 25 -2.432 -10.197 -4.967 175 2HH1 ARG 25 1HH2 ARG 25 -2.377 -11.826 -5.588 176 1HH2 ARG 25 2HH1 ARG 25 1.013 -12.300 -5.069 177 2HH2 ARG 25 1HH1 ARG 25 -0.446 -12.944 -5.727 178 H ARG 26 H ARG 26 -3.715 -7.167 -2.184 179 HA ARG 26 HA ARG 26 -4.155 -10.041 -2.846 180 1HB ARG 26 1HB ARG 26 -4.883 -8.937 -0.154 181 2HB ARG 26 2HB ARG 26 -4.164 -10.482 -0.603 182 1HG ARG 26 1HG ARG 26 -2.033 -8.999 -1.160 183 2HG ARG 26 2HG ARG 26 -2.888 -7.789 -0.217 184 1HD ARG 26 1HD ARG 26 -1.428 -8.808 1.311 185 2HD ARG 26 2HD ARG 26 -3.013 -9.489 1.673 186 HE ARG 26 HNE ARG 26 -2.293 -11.573 0.910 187 1HH1 ARG 26 2HH2 ARG 26 0.073 -9.215 -0.045 188 2HH1 ARG 26 1HH2 ARG 26 1.207 -10.344 -0.704 189 1HH2 ARG 26 2HH1 ARG 26 -0.924 -13.085 0.027 190 2HH2 ARG 26 1HH1 ARG 26 0.562 -12.614 -0.706 191 H TYR 27 H TYR 27 -5.891 -7.138 -1.838 192 HA TYR 27 HA TYR 27 -8.505 -8.147 -1.748 193 1HB TYR 27 1HB TYR 27 -7.426 -5.819 -1.132 194 2HB TYR 27 2HB TYR 27 -7.891 -5.371 -2.766 195 HD1 TYR 27 HD1 TYR 27 -9.048 -6.350 0.595 196 HD2 TYR 27 HD2 TYR 27 -10.280 -5.155 -3.360 197 HE1 TYR 27 HE1 TYR 27 -11.352 -5.930 1.447 198 HE2 TYR 27 HE2 TYR 27 -12.583 -4.690 -2.490 199 HH TYR 27 HH TYR 27 -13.633 -5.805 0.559 200 H ILE 28 H ILE 28 -6.649 -7.011 -4.549 201 HA ILE 28 HA ILE 28 -8.624 -7.258 -6.581 202 HB ILE 28 HB ILE 28 -5.611 -7.556 -6.508 203 1HG1 ILE 28 1HG1 ILE 28 -7.242 -5.358 -7.850 204 2HG1 ILE 28 2HG1 ILE 28 -6.958 -5.300 -6.130 205 1HG2 ILE 28 1HG2 ILE 28 -5.636 -7.285 -9.015 206 2HG2 ILE 28 2HG2 ILE 28 -6.249 -8.850 -8.458 207 3HG2 ILE 28 3HG2 ILE 28 -7.386 -7.603 -8.974 208 1HD1 ILE 28 1HD1 ILE 28 -4.393 -5.784 -7.306 209 2HD1 ILE 28 2HD1 ILE 28 -5.179 -4.487 -8.226 210 3HD1 ILE 28 3HD1 ILE 28 -4.979 -4.335 -6.473 211 H ASN 29 H ASN 29 -7.010 -9.824 -4.775 212 HA ASN 29 HA ASN 29 -7.982 -11.904 -6.650 213 1HB ASN 29 1HB ASN 29 -5.706 -12.001 -5.524 214 2HB ASN 29 2HB ASN 29 -6.549 -12.223 -3.984 215 1HD2 ASN 29 1HD2 ASN 29 -5.504 -14.335 -3.711 216 2HD2 ASN 29 2HD2 ASN 29 -6.174 -15.650 -4.677 217 H MET 30 H MET 30 -8.583 -10.684 -3.317 218 HA MET 30 HA MET 30 -10.640 -12.561 -2.674 219 1HB MET 30 1HB MET 30 -10.899 -11.436 -0.710 220 2HB MET 30 2HB MET 30 -9.303 -10.870 -1.173 221 1HG MET 30 1HG MET 30 -10.161 -8.851 -0.659 222 2HG MET 30 2HG MET 30 -10.802 -8.901 -2.284 223 1HE MET 30 1HE MET 30 -13.796 -8.715 -2.611 224 2HE MET 30 2HE MET 30 -13.953 -7.397 -1.432 225 3HE MET 30 3HE MET 30 -12.482 -7.535 -2.414 226 H LEU 31 H LEU 31 -10.774 -9.804 -4.723 227 HA LEU 31 HA LEU 31 -13.732 -9.764 -4.800 228 1HB LEU 31 1HB LEU 31 -12.400 -7.713 -4.642 229 2HB LEU 31 2HB LEU 31 -11.605 -8.043 -6.163 230 1HD1 LEU 31 1HD1 LEU 31 -12.777 -5.499 -5.983 231 2HD1 LEU 31 2HD1 LEU 31 -14.484 -5.436 -6.490 232 3HD1 LEU 31 3HD1 LEU 31 -14.072 -5.926 -4.834 233 1HD2 LEU 31 1HD2 LEU 31 -13.201 -6.462 -8.237 234 2HD2 LEU 31 2HD2 LEU 31 -12.759 -8.155 -8.117 235 3HD2 LEU 31 3HD2 LEU 31 -14.457 -7.732 -8.310 236 1HG LEU 31 1HG LEU 31 -14.633 -7.898 -6.078 237 H THR 32 H THR 32 -11.331 -11.642 -6.263 238 HA THR 32 HA THR 32 -11.174 -12.919 -8.111 239 HB THR 32 HB THR 32 -14.201 -12.773 -8.312 240 HG1 THR 32 HG1 THR 32 -13.188 -13.190 -6.180 241 1HG2 THR 32 1HG2 THR 32 -13.370 -14.180 -10.085 242 2HG2 THR 32 2HG2 THR 32 -12.150 -14.917 -9.014 243 3HG2 THR 32 3HG2 THR 32 -13.875 -15.266 -8.787 244 H ARG 33 H ARG 33 -11.196 -9.919 -8.430 245 HA ARG 33 HA ARG 33 -11.056 -9.770 -11.280 246 1HB ARG 33 1HB ARG 33 -13.649 -9.205 -10.093 247 2HB ARG 33 2HB ARG 33 -12.947 -7.672 -10.579 248 1HG ARG 33 1HG ARG 33 -12.483 -9.169 -12.841 249 2HG ARG 33 2HG ARG 33 -13.900 -9.985 -12.224 250 1HD ARG 33 1HD ARG 33 -14.183 -7.016 -12.148 251 2HD ARG 33 2HD ARG 33 -13.778 -7.607 -13.744 252 HE ARG 33 HNE ARG 33 -15.861 -8.498 -13.960 253 1HH1 ARG 33 2HH2 ARG 33 -15.447 -7.884 -10.543 254 2HH1 ARG 33 1HH2 ARG 33 -17.105 -8.275 -10.153 255 1HH2 ARG 33 2HH1 ARG 33 -17.962 -9.058 -13.413 256 2HH2 ARG 33 1HH1 ARG 33 -18.470 -8.960 -11.754 257 HA PRO 34 HA PRO 34 -8.579 -6.242 -10.070 258 1HB PRO 34 1HB PRO 34 -8.542 -4.714 -12.367 259 2HB PRO 34 2HB PRO 34 -7.660 -6.251 -12.165 260 1HG PRO 34 1HG PRO 34 -10.168 -5.714 -13.700 261 2HG PRO 34 2HG PRO 34 -8.899 -6.947 -13.977 262 1HD PRO 34 1HD PRO 34 -11.412 -7.250 -12.670 263 2HD PRO 34 2HD PRO 34 -10.113 -8.480 -12.794 264 H ARG 35 H ARG 35 -8.600 -3.730 -10.320 265 HA ARG 35 HA ARG 35 -11.302 -2.593 -9.872 266 1HB ARG 35 1HB ARG 35 -10.276 -3.107 -7.665 267 2HB ARG 35 2HB ARG 35 -8.838 -2.205 -8.121 268 1HG ARG 35 1HG ARG 35 -9.769 -0.423 -7.139 269 2HG ARG 35 2HG ARG 35 -10.854 -0.297 -8.515 270 1HD ARG 35 1HD ARG 35 -11.407 -1.886 -5.988 271 2HD ARG 35 2HD ARG 35 -12.006 -0.251 -6.310 272 HE ARG 35 HNE ARG 35 -12.940 -1.596 -8.482 273 1HH1 ARG 35 2HH2 ARG 35 -13.229 -2.302 -5.084 274 2HH1 ARG 35 1HH2 ARG 35 -14.762 -3.114 -5.255 275 1HH2 ARG 35 2HH1 ARG 35 -14.917 -2.695 -8.694 276 2HH2 ARG 35 1HH1 ARG 35 -15.700 -3.284 -7.276 277 H TYR 36 H TYR 36 -11.539 -1.082 -11.373 278 HA TYR 36 HA TYR 36 -9.857 0.203 -13.060 279 1HB TYR 36 1HB TYR 36 -12.157 1.536 -11.572 280 2HB TYR 36 2HB TYR 36 -11.532 1.984 -13.149 281 HD1 TYR 36 HD1 TYR 36 -13.719 -0.304 -11.280 282 HD2 TYR 36 HD2 TYR 36 -12.009 0.576 -15.141 283 HE1 TYR 36 HE1 TYR 36 -15.385 -1.816 -12.372 284 HE2 TYR 36 HE2 TYR 36 -13.700 -0.890 -16.225 285 HH TYR 36 HH TYR 36 -15.307 -2.457 -15.862 286 1HN NH2 37 1HN NH2 37 -10.582 1.512 -9.717 287 2HN NH2 37 2HN NH2 37 -9.115 2.495 -9.733 Start of MODEL 20 1 1H ALA 1 1H ALA 1 -14.633 5.330 24.560 2 2H ALA 1 2H ALA 1 -12.993 5.455 24.426 3 3H ALA 1 3H ALA 1 -13.906 6.796 24.761 4 HA ALA 1 HA ALA 1 -14.087 5.222 22.312 5 1HB ALA 1 1HB ALA 1 -15.965 6.307 21.881 6 2HB ALA 1 2HB ALA 1 -15.819 7.307 23.341 7 3HB ALA 1 3HB ALA 1 -15.074 7.825 21.815 8 HA PRO 2 HA PRO 2 -11.206 8.667 20.923 9 1HB PRO 2 1HB PRO 2 -10.308 10.633 22.647 10 2HB PRO 2 2HB PRO 2 -11.763 10.796 21.622 11 1HG PRO 2 1HG PRO 2 -11.573 10.255 24.561 12 2HG PRO 2 2HG PRO 2 -12.857 11.096 23.645 13 1HD PRO 2 1HD PRO 2 -12.884 8.430 24.577 14 2HD PRO 2 2HD PRO 2 -14.029 9.146 23.404 15 H LEU 3 H LEU 3 -9.434 7.553 20.727 16 HA LEU 3 HA LEU 3 -7.199 7.647 22.460 17 1HB LEU 3 1HB LEU 3 -9.060 5.533 23.215 18 2HB LEU 3 2HB LEU 3 -7.699 4.785 22.445 19 1HD1 LEU 3 1HD1 LEU 3 -8.998 5.824 25.456 20 2HD1 LEU 3 2HD1 LEU 3 -7.517 6.034 26.412 21 3HD1 LEU 3 3HD1 LEU 3 -8.121 7.367 25.431 22 1HD2 LEU 3 1HD2 LEU 3 -7.287 3.805 25.105 23 2HD2 LEU 3 2HD2 LEU 3 -6.104 3.987 23.790 24 3HD2 LEU 3 3HD2 LEU 3 -5.741 4.648 25.384 25 1HG LEU 3 1HG LEU 3 -6.357 6.512 24.122 26 H GLU 4 H GLU 4 -8.943 6.110 19.761 27 HA GLU 4 HA GLU 4 -6.654 4.833 18.631 28 1HB GLU 4 1HB GLU 4 -8.005 4.549 16.654 29 2HB GLU 4 2HB GLU 4 -8.950 4.181 18.075 30 1HG GLU 4 1HG GLU 4 -9.162 6.986 16.967 31 2HG GLU 4 2HG GLU 4 -9.847 5.681 16.013 32 HA PRO 5 HA PRO 5 -4.684 8.299 16.630 33 1HB PRO 5 1HB PRO 5 -3.522 7.071 14.413 34 2HB PRO 5 2HB PRO 5 -2.885 7.029 16.079 35 1HG PRO 5 1HG PRO 5 -4.288 4.884 14.557 36 2HG PRO 5 2HG PRO 5 -3.122 4.752 15.907 37 1HD PRO 5 1HD PRO 5 -5.947 4.524 16.035 38 2HD PRO 5 2HD PRO 5 -4.822 4.627 17.421 39 H GLU 6 H GLU 6 -4.502 9.351 14.313 40 HA GLU 6 HA GLU 6 -7.225 9.612 13.297 41 1HB GLU 6 1HB GLU 6 -5.361 11.442 13.627 42 2HB GLU 6 2HB GLU 6 -4.815 10.930 12.026 43 1HG GLU 6 1HG GLU 6 -6.938 11.531 11.031 44 2HG GLU 6 2HG GLU 6 -7.718 11.672 12.605 45 H TYR 7 H TYR 7 -7.691 9.529 10.968 46 HA TYR 7 HA TYR 7 -6.263 7.374 9.482 47 1HB TYR 7 1HB TYR 7 -9.217 7.496 10.141 48 2HB TYR 7 2HB TYR 7 -8.549 6.524 8.841 49 HD1 TYR 7 HD1 TYR 7 -8.289 7.036 12.568 50 HD2 TYR 7 HD2 TYR 7 -7.787 4.325 9.253 51 HE1 TYR 7 HE1 TYR 7 -7.779 5.206 14.150 52 HE2 TYR 7 HE2 TYR 7 -7.326 2.470 10.859 53 HH TYR 7 HH TYR 7 -8.009 2.116 13.583 54 HA PRO 8 HA PRO 8 -7.087 10.998 6.738 55 1HB PRO 8 1HB PRO 8 -4.609 10.983 5.477 56 2HB PRO 8 2HB PRO 8 -5.006 11.897 6.954 57 1HG PRO 8 1HG PRO 8 -3.418 9.386 6.680 58 2HG PRO 8 2HG PRO 8 -3.321 10.669 7.922 59 1HD PRO 8 1HD PRO 8 -4.622 8.147 8.138 60 2HD PRO 8 2HD PRO 8 -4.734 9.506 9.293 61 H GLY 9 H GLY 9 -6.614 10.968 4.197 62 1HA GLY 9 1HA GLY 9 -7.980 8.638 3.133 63 2HA GLY 9 2HA GLY 9 -7.365 10.014 2.214 64 H ASP 10 H ASP 10 -5.636 9.662 0.929 65 HA ASP 10 HA ASP 10 -3.827 7.349 1.420 66 1HB ASP 10 1HB ASP 10 -3.957 6.952 -1.083 67 2HB ASP 10 2HB ASP 10 -5.321 6.452 -0.102 68 H ASN 11 H ASN 11 -2.523 9.149 2.338 69 HA ASN 11 HA ASN 11 -0.555 9.922 0.373 70 1HB ASN 11 1HB ASN 11 -2.542 11.702 0.293 71 2HB ASN 11 2HB ASN 11 -1.768 12.344 1.730 72 1HD2 ASN 11 1HD2 ASN 11 -0.309 13.994 1.191 73 2HD2 ASN 11 2HD2 ASN 11 0.565 14.001 -0.344 74 H ALA 12 H ALA 12 1.012 8.926 1.638 75 HA ALA 12 HA ALA 12 1.970 10.443 3.894 76 1HB ALA 12 1HB ALA 12 1.197 7.531 4.394 77 2HB ALA 12 2HB ALA 12 1.866 8.688 5.570 78 3HB ALA 12 3HB ALA 12 0.232 8.915 4.944 79 H THR 13 H THR 13 3.865 8.888 4.883 80 HA THR 13 HA THR 13 5.975 8.835 3.079 81 HB THR 13 HB THR 13 7.042 7.360 4.848 82 HG1 THR 13 HG1 THR 13 5.823 6.895 6.632 83 1HG2 THR 13 1HG2 THR 13 6.951 9.907 5.046 84 2HG2 THR 13 2HG2 THR 13 5.531 9.694 6.095 85 3HG2 THR 13 3HG2 THR 13 7.100 9.020 6.575 86 HA PRO 14 HA PRO 14 5.381 5.177 0.714 87 1HB PRO 14 1HB PRO 14 7.958 4.470 0.023 88 2HB PRO 14 2HB PRO 14 7.061 5.848 -0.672 89 1HG PRO 14 1HG PRO 14 9.225 5.865 1.404 90 2HG PRO 14 2HG PRO 14 8.842 7.084 0.152 91 1HD PRO 14 1HD PRO 14 8.126 7.198 2.873 92 2HD PRO 14 2HD PRO 14 7.413 8.190 1.567 93 H GLU 15 H GLU 15 6.777 5.008 3.779 94 HA GLU 15 HA GLU 15 6.934 2.060 3.868 95 1HB GLU 15 1HB GLU 15 7.827 2.391 6.083 96 2HB GLU 15 2HB GLU 15 8.614 3.533 4.992 97 1HG GLU 15 1HG GLU 15 6.633 5.136 5.776 98 2HG GLU 15 2HG GLU 15 6.545 4.048 7.149 99 H GLN 16 H GLN 16 4.542 4.542 4.329 100 HA GLN 16 HA GLN 16 2.951 2.829 6.166 101 1HB GLN 16 1HB GLN 16 3.443 5.343 6.539 102 2HB GLN 16 2HB GLN 16 2.242 5.651 5.287 103 1HG GLN 16 1HG GLN 16 0.474 4.819 6.609 104 2HG GLN 16 2HG GLN 16 1.539 3.793 7.576 105 1HE2 GLN 16 1HE2 GLN 16 2.931 4.781 9.242 106 2HE2 GLN 16 2HE2 GLN 16 2.442 6.359 9.855 107 H MET 17 H MET 17 2.515 4.720 3.133 108 HA MET 17 HA MET 17 0.027 3.454 2.471 109 1HB MET 17 1HB MET 17 1.445 5.627 1.512 110 2HB MET 17 2HB MET 17 1.674 4.474 0.201 111 1HG MET 17 1HG MET 17 -1.110 4.750 1.299 112 2HG MET 17 2HG MET 17 -0.466 6.138 0.445 113 1HE MET 17 1HE MET 17 -3.108 4.822 -0.580 114 2HE MET 17 2HE MET 17 -2.947 3.373 -1.601 115 3HE MET 17 3HE MET 17 -2.618 3.276 0.142 116 H ALA 18 H ALA 18 3.337 2.409 2.020 117 HA ALA 18 HA ALA 18 3.096 0.405 0.065 118 1HB ALA 18 1HB ALA 18 5.243 0.858 0.850 119 2HB ALA 18 2HB ALA 18 4.787 0.704 2.570 120 3HB ALA 18 3HB ALA 18 4.910 -0.730 1.529 121 H GLN 19 H GLN 19 2.008 0.335 3.472 122 HA GLN 19 HA GLN 19 1.397 -2.482 3.527 123 1HB GLN 19 1HB GLN 19 1.266 -0.209 5.310 124 2HB GLN 19 2HB GLN 19 -0.315 -0.961 5.310 125 1HG GLN 19 1HG GLN 19 2.137 -2.725 5.601 126 2HG GLN 19 2HG GLN 19 1.660 -1.701 6.950 127 1HE2 GLN 19 1HE2 GLN 19 1.052 -4.786 5.522 128 2HE2 GLN 19 2HE2 GLN 19 -0.514 -4.989 6.324 129 H TYR 20 H TYR 20 -0.725 0.382 3.077 130 HA TYR 20 HA TYR 20 -3.104 -1.007 2.390 131 1HB TYR 20 1HB TYR 20 -2.028 1.770 2.007 132 2HB TYR 20 2HB TYR 20 -3.361 1.286 0.978 133 HD1 TYR 20 HD1 TYR 20 -2.480 2.411 4.295 134 HD2 TYR 20 HD2 TYR 20 -5.504 0.420 1.951 135 HE1 TYR 20 HE1 TYR 20 -4.201 2.978 6.017 136 HE2 TYR 20 HE2 TYR 20 -7.217 0.990 3.676 137 HH TYR 20 HH TYR 20 -6.940 1.557 6.446 138 H ALA 21 H ALA 21 -0.519 0.239 0.212 139 HA ALA 21 HA ALA 21 -1.730 -0.583 -2.227 140 1HB ALA 21 1HB ALA 21 1.119 -0.838 -2.468 141 2HB ALA 21 2HB ALA 21 0.078 0.498 -2.989 142 3HB ALA 21 3HB ALA 21 0.812 0.519 -1.382 143 H ALA 22 H ALA 22 0.586 -2.384 -0.095 144 HA ALA 22 HA ALA 22 0.508 -4.787 -1.623 145 1HB ALA 22 1HB ALA 22 2.132 -4.053 0.285 146 2HB ALA 22 2HB ALA 22 0.905 -4.732 1.378 147 3HB ALA 22 3HB ALA 22 1.683 -5.756 0.150 148 H GLU 23 H GLU 23 -1.689 -3.523 0.876 149 HA GLU 23 HA GLU 23 -3.276 -5.861 1.225 150 1HB GLU 23 1HB GLU 23 -3.205 -3.453 2.479 151 2HB GLU 23 2HB GLU 23 -4.591 -3.180 1.434 152 1HG GLU 23 1HG GLU 23 -5.694 -4.121 3.196 153 2HG GLU 23 2HG GLU 23 -5.312 -5.609 2.336 154 H LEU 24 H LEU 24 -3.773 -3.007 -0.923 155 HA LEU 24 HA LEU 24 -6.159 -3.825 -2.184 156 1HB LEU 24 1HB LEU 24 -5.428 -1.622 -2.537 157 2HB LEU 24 2HB LEU 24 -3.850 -2.113 -3.123 158 HG LEU 24 HG LEU 24 -6.039 -3.218 -4.793 159 1HD1 LEU 24 1HD1 LEU 24 -7.025 -0.973 -4.051 160 2HD1 LEU 24 2HD1 LEU 24 -5.773 -0.249 -5.088 161 3HD1 LEU 24 3HD1 LEU 24 -6.961 -1.382 -5.769 162 1HD2 LEU 24 1HD2 LEU 24 -3.658 -1.426 -5.425 163 2HD2 LEU 24 2HD2 LEU 24 -3.627 -3.197 -5.422 164 3HD2 LEU 24 3HD2 LEU 24 -4.627 -2.327 -6.600 165 H ARG 25 H ARG 25 -2.797 -4.633 -3.142 166 HA ARG 25 HA ARG 25 -3.307 -6.256 -5.389 167 1HB ARG 25 1HB ARG 25 -1.052 -5.823 -4.749 168 2HB ARG 25 2HB ARG 25 -1.272 -6.529 -3.146 169 1HG ARG 25 1HG ARG 25 -1.539 -8.782 -4.108 170 2HG ARG 25 2HG ARG 25 -1.467 -8.093 -5.737 171 1HD ARG 25 1HD ARG 25 0.903 -7.192 -4.847 172 2HD ARG 25 2HD ARG 25 0.704 -8.495 -3.676 173 HE ARG 25 HNE ARG 25 0.913 -10.093 -5.390 174 1HH1 ARG 25 2HH2 ARG 25 0.650 -6.921 -6.848 175 2HH1 ARG 25 1HH2 ARG 25 0.944 -7.489 -8.465 176 1HH2 ARG 25 2HH1 ARG 25 1.233 -10.822 -7.515 177 2HH2 ARG 25 1HH1 ARG 25 1.162 -9.664 -8.817 178 H ARG 26 H ARG 26 -3.693 -7.129 -1.996 179 HA ARG 26 HA ARG 26 -4.440 -9.908 -2.541 180 1HB ARG 26 1HB ARG 26 -5.184 -8.610 0.077 181 2HB ARG 26 2HB ARG 26 -4.571 -10.231 -0.270 182 1HG ARG 26 1HG ARG 26 -2.353 -8.951 -0.921 183 2HG ARG 26 2HG ARG 26 -3.114 -7.620 -0.049 184 1HD ARG 26 1HD ARG 26 -2.454 -8.386 1.911 185 2HD ARG 26 2HD ARG 26 -3.227 -9.954 1.611 186 HE ARG 26 HNE ARG 26 -0.773 -9.699 0.124 187 1HH1 ARG 26 2HH2 ARG 26 -1.759 -10.205 3.436 188 2HH1 ARG 26 1HH2 ARG 26 -0.465 -11.314 3.782 189 1HH2 ARG 26 2HH1 ARG 26 0.959 -11.053 0.617 190 2HH2 ARG 26 1HH1 ARG 26 0.999 -11.878 2.134 191 H TYR 27 H TYR 27 -6.134 -6.928 -1.621 192 HA TYR 27 HA TYR 27 -8.777 -7.783 -1.537 193 1HB TYR 27 1HB TYR 27 -7.650 -5.421 -1.190 194 2HB TYR 27 2HB TYR 27 -8.064 -5.170 -2.881 195 HD1 TYR 27 HD1 TYR 27 -10.237 -4.333 -3.401 196 HD2 TYR 27 HD2 TYR 27 -9.519 -6.253 0.395 197 HE1 TYR 27 HE1 TYR 27 -12.539 -3.743 -2.667 198 HE2 TYR 27 HE2 TYR 27 -11.826 -5.664 1.129 199 HH TYR 27 HH TYR 27 -14.137 -3.998 -1.006 200 H ILE 28 H ILE 28 -6.954 -6.820 -4.455 201 HA ILE 28 HA ILE 28 -8.952 -7.187 -6.413 202 HB ILE 28 HB ILE 28 -5.953 -7.594 -6.524 203 1HG1 ILE 28 1HG1 ILE 28 -7.692 -5.274 -7.508 204 2HG1 ILE 28 2HG1 ILE 28 -6.868 -5.275 -5.975 205 1HG2 ILE 28 1HG2 ILE 28 -7.616 -7.097 -8.989 206 2HG2 ILE 28 2HG2 ILE 28 -5.952 -7.656 -8.872 207 3HG2 ILE 28 3HG2 ILE 28 -7.248 -8.761 -8.472 208 1HD1 ILE 28 1HD1 ILE 28 -5.506 -5.426 -8.692 209 2HD1 ILE 28 2HD1 ILE 28 -5.565 -4.045 -7.601 210 3HD1 ILE 28 3HD1 ILE 28 -4.675 -5.507 -7.119 211 H ASN 29 H ASN 29 -6.494 -9.639 -5.461 212 HA ASN 29 HA ASN 29 -7.706 -11.773 -6.929 213 1HB ASN 29 1HB ASN 29 -5.314 -11.576 -6.008 214 2HB ASN 29 2HB ASN 29 -5.973 -12.056 -4.441 215 1HD2 ASN 29 1HD2 ASN 29 -5.721 -14.292 -4.092 216 2HD2 ASN 29 2HD2 ASN 29 -5.755 -15.438 -5.423 217 H MET 30 H MET 30 -8.195 -10.608 -3.618 218 HA MET 30 HA MET 30 -9.999 -12.650 -2.716 219 1HB MET 30 1HB MET 30 -8.609 -10.851 -1.409 220 2HB MET 30 2HB MET 30 -9.979 -9.788 -1.724 221 1HG MET 30 1HG MET 30 -10.655 -10.638 0.285 222 2HG MET 30 2HG MET 30 -11.311 -11.926 -0.720 223 1HE MET 30 1HE MET 30 -8.678 -11.349 2.389 224 2HE MET 30 2HE MET 30 -7.283 -11.926 1.441 225 3HE MET 30 3HE MET 30 -8.240 -10.542 0.868 226 H LEU 31 H LEU 31 -10.493 -10.166 -5.019 227 HA LEU 31 HA LEU 31 -13.455 -10.412 -4.770 228 1HB LEU 31 1HB LEU 31 -13.540 -8.207 -4.896 229 2HB LEU 31 2HB LEU 31 -11.818 -8.136 -4.876 230 HG LEU 31 HG LEU 31 -12.037 -8.470 -7.500 231 1HD1 LEU 31 1HD1 LEU 31 -14.742 -8.413 -6.904 232 2HD1 LEU 31 2HD1 LEU 31 -14.431 -6.727 -7.330 233 3HD1 LEU 31 3HD1 LEU 31 -14.022 -8.034 -8.470 234 1HD2 LEU 31 1HD2 LEU 31 -10.918 -6.586 -6.816 235 2HD2 LEU 31 2HD2 LEU 31 -12.336 -5.858 -7.577 236 3HD2 LEU 31 3HD2 LEU 31 -12.245 -5.995 -5.811 237 H THR 32 H THR 32 -11.023 -11.950 -6.265 238 HA THR 32 HA THR 32 -10.737 -13.124 -8.197 239 HB THR 32 HB THR 32 -13.753 -12.919 -8.473 240 HG1 THR 32 HG1 THR 32 -13.739 -14.776 -7.168 241 1HG2 THR 32 1HG2 THR 32 -12.429 -15.529 -9.009 242 2HG2 THR 32 2HG2 THR 32 -13.783 -14.718 -9.825 243 3HG2 THR 32 3HG2 THR 32 -12.116 -14.297 -10.222 244 H ARG 33 H ARG 33 -10.603 -10.177 -8.319 245 HA ARG 33 HA ARG 33 -11.981 -8.836 -10.222 246 1HB ARG 33 1HB ARG 33 -10.210 -7.969 -8.668 247 2HB ARG 33 2HB ARG 33 -9.023 -8.491 -9.853 248 1HG ARG 33 1HG ARG 33 -9.460 -6.780 -11.294 249 2HG ARG 33 2HG ARG 33 -11.190 -6.748 -10.942 250 1HD ARG 33 1HD ARG 33 -11.001 -5.217 -9.264 251 2HD ARG 33 2HD ARG 33 -9.495 -5.879 -8.665 252 HE ARG 33 HNE ARG 33 -8.295 -4.396 -9.923 253 1HH1 ARG 33 2HH2 ARG 33 -11.571 -4.254 -11.099 254 2HH1 ARG 33 1HH2 ARG 33 -11.250 -2.928 -12.193 255 1HH2 ARG 33 2HH1 ARG 33 -7.942 -2.595 -11.218 256 2HH2 ARG 33 1HH1 ARG 33 -9.243 -1.948 -12.153 257 HA PRO 34 HA PRO 34 -10.678 -11.414 -13.682 258 1HB PRO 34 1HB PRO 34 -12.813 -10.961 -15.382 259 2HB PRO 34 2HB PRO 34 -12.791 -12.118 -14.025 260 1HG PRO 34 1HG PRO 34 -14.116 -9.444 -14.173 261 2HG PRO 34 2HG PRO 34 -14.555 -10.887 -13.209 262 1HD PRO 34 1HD PRO 34 -13.175 -8.578 -12.296 263 2HD PRO 34 2HD PRO 34 -13.364 -10.120 -11.426 264 H ARG 35 H ARG 35 -8.877 -10.228 -14.123 265 HA ARG 35 HA ARG 35 -9.039 -7.837 -15.845 266 1HB ARG 35 1HB ARG 35 -6.750 -7.489 -15.382 267 2HB ARG 35 2HB ARG 35 -7.488 -8.007 -13.882 268 1HG ARG 35 1HG ARG 35 -5.569 -9.234 -13.804 269 2HG ARG 35 2HG ARG 35 -6.604 -10.423 -14.593 270 1HD ARG 35 1HD ARG 35 -5.604 -9.998 -16.739 271 2HD ARG 35 2HD ARG 35 -4.882 -8.478 -16.188 272 HE ARG 35 HNE ARG 35 -3.708 -10.309 -14.547 273 1HH1 ARG 35 2HH2 ARG 35 -3.913 -10.119 -18.033 274 2HH1 ARG 35 1HH2 ARG 35 -2.364 -10.861 -18.297 275 1HH2 ARG 35 2HH1 ARG 35 -1.762 -11.347 -14.903 276 2HH2 ARG 35 1HH1 ARG 35 -1.201 -11.593 -16.538 277 H TYR 36 H TYR 36 -8.303 -7.675 -17.954 278 HA TYR 36 HA TYR 36 -7.031 -9.923 -19.273 279 1HB TYR 36 1HB TYR 36 -9.721 -10.173 -19.120 280 2HB TYR 36 2HB TYR 36 -9.663 -9.088 -20.489 281 HD1 TYR 36 HD1 TYR 36 -8.027 -12.219 -19.167 282 HD2 TYR 36 HD2 TYR 36 -9.579 -10.139 -22.612 283 HE1 TYR 36 HE1 TYR 36 -7.670 -14.255 -20.552 284 HE2 TYR 36 HE2 TYR 36 -9.220 -12.183 -24.002 285 HH TYR 36 HH TYR 36 -8.209 -15.276 -22.598 286 1HN NH2 37 1HN NH2 37 -6.171 -9.287 -21.414 287 2HN NH2 37 2HN NH2 37 -6.173 -7.557 -21.802
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