NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
2092 | 1bde | 4192 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 50 1HA ACE 50 3.633 0.714 0.714 2 2H ACE 50 2HA ACE 50 3.657 -0.735 -0.735 3 3H ACE 50 3HA ACE 50 2.695 0.664 0.664 4 H TYR 50 H TYR 50 2.869 -0.458 -0.458 5 HA TYR 50 HA TYR 50 1.286 -1.231 -1.231 6 1HB TYR 50 2HB TYR 50 0.408 -2.757 -2.757 7 2HB TYR 50 1HB TYR 50 -0.202 -3.086 -3.086 8 HD1 TYR 50 HD2 TYR 50 2.875 -3.033 -3.033 9 HD2 TYR 50 HD1 TYR 50 1.191 -4.204 -4.204 10 HE1 TYR 50 HE2 TYR 50 4.885 -4.351 -4.351 11 HE2 TYR 50 HE1 TYR 50 3.198 -5.513 -5.513 12 HH TYR 50 HH TYR 50 5.033 -6.618 -6.618 13 H GLY 51 H GLY 51 -0.022 0.502 0.502 14 1HA GLY 51 2HA GLY 51 -2.794 0.520 0.520 15 2HA GLY 51 1HA GLY 51 -1.998 1.764 1.764 16 H ASP 52 H ASP 52 -3.493 1.216 1.216 17 HA ASP 52 HA ASP 52 -2.424 2.330 2.330 18 1HB ASP 52 2HB ASP 52 -4.581 3.291 3.291 19 2HB ASP 52 1HB ASP 52 -4.857 1.798 1.798 20 H THR 53 H THR 53 -3.422 4.542 4.542 21 HA THR 53 HA THR 53 -2.610 6.868 6.868 22 HB THR 53 HB THR 53 -2.850 7.894 7.894 23 HG1 THR 53 HG1 THR 53 -3.132 6.412 6.412 24 1HG2 THR 53 3HG2 THR 53 -4.912 7.601 7.601 25 2HG2 THR 53 2HG2 THR 53 -5.130 6.007 6.007 26 3HG2 THR 53 1HG2 THR 53 -5.289 7.435 7.435 27 H TRP 54 H TRP 54 -1.261 5.302 5.302 28 HA TRP 54 HA TRP 54 1.179 6.813 6.813 29 1HB TRP 54 2HB TRP 54 0.303 4.235 4.235 30 2HB TRP 54 1HB TRP 54 2.012 4.668 4.668 31 HD1 TRP 54 HD1 TRP 54 -1.039 5.372 5.372 32 HE1 TRP 54 HE1 TRP 54 -0.773 7.434 7.434 33 HE3 TRP 54 HE3 TRP 54 3.131 7.157 7.157 34 HZ2 TRP 54 HZ2 TRP 54 0.995 9.542 9.542 35 HZ3 TRP 54 HZ3 TRP 54 4.127 9.260 9.260 36 HH2 TRP 54 HH2 TRP 54 3.053 10.448 10.448 37 H ALA 55 H ALA 55 0.626 3.528 3.528 38 HA ALA 55 HA ALA 55 3.227 3.092 3.092 39 1HB ALA 55 2HB ALA 55 1.651 1.290 1.290 40 2HB ALA 55 1HB ALA 55 0.573 1.819 1.819 41 3HB ALA 55 3HB ALA 55 2.160 1.163 1.163 42 H GLY 56 H GLY 56 0.206 4.223 4.223 43 1HA GLY 56 2HA GLY 56 1.146 4.276 4.276 44 2HA GLY 56 1HA GLY 56 -0.193 5.250 5.250 45 H VAL 57 H VAL 57 1.147 6.649 6.649 46 HA VAL 57 HA VAL 57 2.453 8.697 8.697 47 HB VAL 57 HB VAL 57 1.813 8.524 8.524 48 1HG1 VAL 57 3HG1 VAL 57 2.755 10.924 10.924 49 2HG1 VAL 57 2HG1 VAL 57 2.270 10.962 10.962 50 3HG1 VAL 57 1HG1 VAL 57 3.713 10.093 10.093 51 1HG2 VAL 57 3HG2 VAL 57 -0.159 8.638 8.638 52 2HG2 VAL 57 2HG2 VAL 57 -0.027 10.102 10.102 53 3HG2 VAL 57 1HG2 VAL 57 0.515 10.080 10.080 54 H GLU 58 H GLU 58 3.510 6.332 6.332 55 HA GLU 58 HA GLU 58 6.178 7.449 7.449 56 1HB GLU 58 2HB GLU 58 4.717 5.028 5.028 57 2HB GLU 58 1HB GLU 58 6.374 4.673 4.673 58 1HG GLU 58 2HG GLU 58 5.503 7.033 7.033 59 2HG GLU 58 1HG GLU 58 5.919 5.458 5.458 60 H ALA 59 H ALA 59 4.489 5.590 5.590 61 HA ALA 59 HA ALA 59 6.814 4.446 4.446 62 1HB ALA 59 1HB ALA 59 4.648 3.258 3.258 63 2HB ALA 59 3HB ALA 59 3.865 4.575 4.575 64 3HB ALA 59 2HB ALA 59 5.073 3.596 3.596 65 H ILE 60 H ILE 60 4.557 7.077 7.077 66 HA ILE 60 HA ILE 60 5.770 7.793 7.793 67 HB ILE 60 HB ILE 60 4.330 9.935 9.935 68 1HG1 ILE 60 2HG1 ILE 60 2.794 8.586 8.586 69 2HG1 ILE 60 1HG1 ILE 60 4.215 9.467 9.467 70 1HG2 ILE 60 3HG2 ILE 60 3.523 7.948 7.948 71 2HG2 ILE 60 2HG2 ILE 60 2.896 7.244 7.244 72 3HG2 ILE 60 1HG2 ILE 60 2.189 8.717 8.717 73 1HD1 ILE 60 1HD1 ILE 60 3.396 11.492 11.492 74 2HD1 ILE 60 3HD1 ILE 60 1.927 10.631 10.631 75 3HD1 ILE 60 2HD1 ILE 60 2.298 10.944 10.944 76 H ILE 61 H ILE 61 5.915 8.657 8.657 77 HA ILE 61 HA ILE 61 7.390 10.992 10.992 78 HB ILE 61 HB ILE 61 6.902 8.945 8.945 79 1HG1 ILE 61 2HG1 ILE 61 7.109 11.964 11.964 80 2HG1 ILE 61 1HG1 ILE 61 5.639 11.073 11.073 81 1HG2 ILE 61 3HG2 ILE 61 9.450 10.452 10.452 82 2HG2 ILE 61 2HG2 ILE 61 8.577 9.539 9.539 83 3HG2 ILE 61 1HG2 ILE 61 9.214 8.716 8.716 84 1HD1 ILE 61 3HD1 ILE 61 5.804 9.903 9.903 85 2HD1 ILE 61 2HD1 ILE 61 7.235 10.844 10.844 86 3HD1 ILE 61 1HD1 ILE 61 5.699 11.647 11.647 87 H ARG 62 H ARG 62 8.267 7.711 7.711 88 HA ARG 62 HA ARG 62 11.141 8.145 8.145 89 1HB ARG 62 2HB ARG 62 9.463 5.886 5.886 90 2HB ARG 62 1HB ARG 62 11.213 5.848 5.848 91 1HG ARG 62 2HG ARG 62 11.437 5.994 5.994 92 2HG ARG 62 1HG ARG 62 9.721 6.247 6.247 93 1HD ARG 62 2HD ARG 62 10.373 3.883 3.883 94 2HD ARG 62 1HD ARG 62 9.281 3.960 3.960 95 HE ARG 62 HE ARG 62 12.215 3.961 3.961 96 1HH1 ARG 62 1HH2 ARG 62 9.242 3.120 3.120 97 2HH1 ARG 62 2HH2 ARG 62 9.698 1.563 1.563 98 1HH2 ARG 62 2HH1 ARG 62 12.831 1.659 1.659 99 2HH2 ARG 62 1HH1 ARG 62 11.787 0.713 0.713 100 H ILE 63 H ILE 63 9.144 7.734 7.734 101 HA ILE 63 HA ILE 63 11.407 8.275 8.275 102 HB ILE 63 HB ILE 63 9.458 8.497 8.497 103 1HG1 ILE 63 2HG1 ILE 63 7.426 7.116 7.116 104 2HG1 ILE 63 1HG1 ILE 63 7.853 7.295 7.295 105 1HG2 ILE 63 1HG2 ILE 63 10.974 6.573 6.573 106 2HG2 ILE 63 3HG2 ILE 63 10.019 5.900 5.900 107 3HG2 ILE 63 2HG2 ILE 63 9.342 6.010 6.010 108 1HD1 ILE 63 3HD1 ILE 63 7.209 9.542 9.542 109 2HD1 ILE 63 2HD1 ILE 63 6.180 8.944 8.944 110 3HD1 ILE 63 1HD1 ILE 63 7.649 9.786 9.786 111 H LEU 64 H LEU 64 8.947 10.307 10.307 112 HA LEU 64 HA LEU 64 9.528 12.584 12.584 113 1HB LEU 64 2HB LEU 64 7.329 12.168 12.168 114 2HB LEU 64 1HB LEU 64 8.176 11.976 11.976 115 HG LEU 64 HG LEU 64 8.782 14.233 14.233 116 1HD1 LEU 64 2HD1 LEU 64 7.240 14.497 14.497 117 2HD1 LEU 64 1HD1 LEU 64 7.869 15.857 15.857 118 3HD1 LEU 64 3HD1 LEU 64 8.975 14.711 14.711 119 1HD2 LEU 64 1HD2 LEU 64 6.575 13.591 13.591 120 2HD2 LEU 64 3HD2 LEU 64 6.472 15.212 15.212 121 3HD2 LEU 64 2HD2 LEU 64 5.804 13.863 13.863 122 H GLN 65 H GLN 65 10.836 11.253 11.253 123 HA GLN 65 HA GLN 65 12.384 13.697 13.697 124 1HB GLN 65 2HB GLN 65 12.195 10.929 10.929 125 2HB GLN 65 1HB GLN 65 13.710 11.770 11.770 126 1HG GLN 65 2HG GLN 65 12.358 12.375 12.375 127 2HG GLN 65 1HG GLN 65 12.374 13.779 13.779 128 1HE2 GLN 65 2HE2 GLN 65 8.819 13.117 13.117 129 2HE2 GLN 65 1HE2 GLN 65 10.248 13.289 13.289 130 H GLN 66 H GLN 66 13.032 10.429 10.429 131 HA GLN 66 HA GLN 66 15.679 10.792 10.792 132 1HB GLN 66 2HB GLN 66 13.334 9.138 9.138 133 2HB GLN 66 1HB GLN 66 14.892 8.925 8.925 134 1HG GLN 66 2HG GLN 66 15.902 8.345 8.345 135 2HG GLN 66 1HG GLN 66 14.359 8.633 8.633 136 1HE2 GLN 66 2HE2 GLN 66 12.985 5.539 5.539 137 2HE2 GLN 66 1HE2 GLN 66 12.575 7.108 7.108 138 H LEU 67 H LEU 67 12.762 11.602 11.602 139 HA LEU 67 HA LEU 67 14.293 12.521 12.521 140 1HB LEU 67 2HB LEU 67 11.310 12.710 12.710 141 2HB LEU 67 1HB LEU 67 12.000 13.112 13.112 142 HG LEU 67 HG LEU 67 12.422 10.392 10.392 143 1HD1 LEU 67 1HD1 LEU 67 10.369 11.166 11.166 144 2HD1 LEU 67 3HD1 LEU 67 10.648 9.535 9.535 145 3HD1 LEU 67 2HD1 LEU 67 9.995 10.752 10.752 146 1HD2 LEU 67 2HD2 LEU 67 12.775 11.288 11.288 147 2HD2 LEU 67 1HD2 LEU 67 14.089 10.972 10.972 148 3HD2 LEU 67 3HD2 LEU 67 13.057 9.665 9.665 149 H LEU 68 H LEU 68 13.107 13.887 13.887 150 HA LEU 68 HA LEU 68 13.329 16.622 16.622 151 1HB LEU 68 2HB LEU 68 11.645 16.250 16.250 152 2HB LEU 68 1HB LEU 68 12.812 15.368 15.368 153 HG LEU 68 HG LEU 68 14.108 17.292 17.292 154 1HD1 LEU 68 3HD1 LEU 68 12.017 18.843 18.843 155 2HD1 LEU 68 2HD1 LEU 68 13.293 19.605 19.605 156 3HD1 LEU 68 1HD1 LEU 68 13.705 18.620 18.620 157 1HD2 LEU 68 1HD2 LEU 68 11.164 17.792 17.792 158 2HD2 LEU 68 3HD2 LEU 68 12.297 16.879 16.879 159 3HD2 LEU 68 2HD2 LEU 68 12.489 18.614 18.614 160 H PHE 69 H PHE 69 15.291 14.079 14.079 161 HA PHE 69 HA PHE 69 17.456 15.755 15.755 162 1HB PHE 69 2HB PHE 69 17.464 12.810 12.810 163 2HB PHE 69 1HB PHE 69 18.789 13.610 13.610 164 HD1 PHE 69 HD1 PHE 69 16.224 15.088 15.088 165 HD2 PHE 69 HD2 PHE 69 17.884 11.208 11.208 166 HE1 PHE 69 HE1 PHE 69 15.316 14.360 14.360 167 HE2 PHE 69 HE2 PHE 69 16.968 10.476 10.476 168 HZ PHE 69 HZ PHE 69 15.682 12.050 12.050 169 H ILE 70 H ILE 70 16.675 14.128 14.128 170 HA ILE 70 HA ILE 70 19.133 14.321 14.321 171 HB ILE 70 HB ILE 70 17.890 14.321 14.321 172 1HG1 ILE 70 2HG1 ILE 70 15.778 15.512 15.512 173 2HG1 ILE 70 1HG1 ILE 70 16.218 15.911 15.911 174 1HG2 ILE 70 3HG2 ILE 70 18.036 12.240 12.240 175 2HG2 ILE 70 2HG2 ILE 70 16.553 12.629 12.629 176 3HG2 ILE 70 1HG2 ILE 70 16.524 12.287 12.287 177 1HD1 ILE 70 3HD1 ILE 70 15.129 13.894 13.894 178 2HD1 ILE 70 2HD1 ILE 70 14.701 13.446 13.446 179 3HD1 ILE 70 1HD1 ILE 70 14.010 14.892 14.892 180 H HIS 71 H HIS 71 16.796 17.007 17.007 181 HA HIS 71 HA HIS 71 18.014 18.798 18.798 182 1HB HIS 71 2HB HIS 71 16.819 20.539 20.539 183 2HB HIS 71 1HB HIS 71 15.846 19.148 19.148 184 HD1 HIS 71 HD1 HIS 71 16.483 21.985 21.985 185 HD2 HIS 71 HD2 HIS 71 17.469 18.083 18.083 186 HE1 HIS 71 HE1 HIS 71 16.840 21.866 21.866 187 H PHE 72 H PHE 72 19.049 17.679 17.679 188 HA PHE 72 HA PHE 72 21.158 19.706 19.706 189 1HB PHE 72 2HB PHE 72 19.792 18.607 18.607 190 2HB PHE 72 1HB PHE 72 20.774 17.183 17.183 191 HD1 PHE 72 HD1 PHE 72 23.214 17.235 17.235 192 HD2 PHE 72 HD2 PHE 72 20.772 20.626 20.626 193 HE1 PHE 72 HE1 PHE 72 25.019 18.212 18.212 194 HE2 PHE 72 HE2 PHE 72 22.590 21.607 21.607 195 HZ PHE 72 HZ PHE 72 24.716 20.399 20.399 196 H ARG 73 H ARG 73 20.781 16.753 16.753 197 HA ARG 73 HA ARG 73 23.706 16.202 16.202 198 1HB ARG 73 2HB ARG 73 21.349 14.572 14.572 199 2HB ARG 73 1HB ARG 73 23.003 14.029 14.029 200 1HG ARG 73 2HG ARG 73 22.717 14.825 14.825 201 2HG ARG 73 1HG ARG 73 21.026 14.943 14.943 202 1HD ARG 73 2HD ARG 73 20.888 12.561 12.561 203 2HD ARG 73 1HD ARG 73 22.606 12.365 12.365 204 HE ARG 73 HE ARG 73 20.735 13.211 13.211 205 1HH1 ARG 73 1HH2 ARG 73 22.557 12.866 12.866 206 2HH1 ARG 73 2HH2 ARG 73 23.046 11.215 11.215 207 1HH2 ARG 73 2HH1 ARG 73 21.537 10.345 10.345 208 2HH2 ARG 73 1HH1 ARG 73 22.468 9.734 9.734 209 H ILE 74 H ILE 74 21.172 17.541 17.541 210 HA ILE 74 HA ILE 74 22.347 17.420 17.420 211 HB ILE 74 HB ILE 74 19.648 18.279 18.279 212 1HG1 ILE 74 2HG1 ILE 74 20.406 16.143 16.143 213 2HG1 ILE 74 1HG1 ILE 74 20.215 15.838 15.838 214 1HG2 ILE 74 1HG2 ILE 74 20.232 19.858 19.858 215 2HG2 ILE 74 3HG2 ILE 74 20.530 18.486 18.486 216 3HG2 ILE 74 2HG2 ILE 74 18.911 18.806 18.806 217 1HD1 ILE 74 3HD1 ILE 74 17.845 16.623 16.623 218 2HD1 ILE 74 2HD1 ILE 74 18.022 16.869 16.869 219 3HD1 ILE 74 1HD1 ILE 74 18.152 15.259 15.259 220 H GLY 75 H GLY 75 21.152 19.947 19.947 221 1HA GLY 75 2HA GLY 75 22.272 22.098 22.098 222 2HA GLY 75 1HA GLY 75 21.803 22.201 22.201 223 H CYS 76 H CYS 76 23.330 20.907 20.907 224 HA CYS 76 HA CYS 76 25.869 22.141 22.141 225 1HB CYS 76 2HB CYS 76 25.129 19.572 19.572 226 2HB CYS 76 1HB CYS 76 26.382 20.684 20.684 227 HG CYS 76 HG CYS 76 23.472 20.903 20.903 228 H ARG 77 H ARG 77 25.144 20.049 20.049 229 HA ARG 77 HA ARG 77 27.902 18.893 18.893 230 1HB ARG 77 2HB ARG 77 25.933 17.292 17.292 231 2HB ARG 77 1HB ARG 77 25.408 17.573 17.573 232 1HG ARG 77 2HG ARG 77 26.731 15.828 15.828 233 2HG ARG 77 1HG ARG 77 28.090 16.914 16.914 234 1HD ARG 77 2HD ARG 77 26.900 15.194 15.194 235 2HD ARG 77 1HD ARG 77 28.342 14.776 14.776 236 HE ARG 77 HE ARG 77 28.377 17.392 17.392 237 1HH1 ARG 77 2HH1 ARG 77 30.849 16.098 16.098 238 2HH1 ARG 77 1HH1 ARG 77 31.449 15.357 15.357 239 1HH2 ARG 77 1HH2 ARG 77 28.337 15.533 15.533 240 2HH2 ARG 77 2HH2 ARG 77 29.974 14.993 14.993 241 H HIS 78 H HIS 78 25.027 19.907 19.907 242 HA HIS 78 HA HIS 78 26.453 20.043 20.043 243 1HB HIS 78 2HB HIS 78 24.004 19.433 19.433 244 2HB HIS 78 1HB HIS 78 23.675 21.090 21.090 245 HD1 HIS 78 HD1 HIS 78 25.982 21.802 21.802 246 HD2 HIS 78 HD2 HIS 78 22.204 20.077 20.077 247 HE1 HIS 78 HE1 HIS 78 25.019 22.040 22.040 248 H SER 79 H SER 79 25.505 22.411 22.411 249 HA SER 79 HA SER 79 26.943 24.439 24.439 250 1HB SER 79 2HB SER 79 24.444 24.735 24.735 251 2HB SER 79 1HB SER 79 24.477 25.023 25.023 252 HG SER 79 HG SER 79 25.916 26.722 26.722 253 H ARG 80 H ARG 80 28.082 22.931 22.931 254 HA ARG 80 HA ARG 80 28.255 24.772 24.772 255 1HB ARG 80 2HB ARG 80 29.034 22.064 22.064 256 2HB ARG 80 1HB ARG 80 30.499 22.866 22.866 257 1HG ARG 80 2HG ARG 80 27.940 22.547 22.547 258 2HG ARG 80 1HG ARG 80 29.532 21.966 21.966 259 1HD ARG 80 2HD ARG 80 28.456 24.795 24.795 260 2HD ARG 80 1HD ARG 80 29.253 23.827 23.827 261 HE ARG 80 HE ARG 80 31.093 24.285 24.285 262 1HH1 ARG 80 1HH2 ARG 80 29.373 26.801 26.801 263 2HH1 ARG 80 2HH2 ARG 80 30.544 27.612 27.612 264 1HH2 ARG 80 2HH1 ARG 80 32.643 24.836 24.836 265 2HH2 ARG 80 1HH1 ARG 80 32.427 26.497 26.497 266 H ILE 81 H ILE 81 28.899 26.150 26.150 267 HA ILE 81 HA ILE 81 31.814 26.451 26.451 268 HB ILE 81 HB ILE 81 29.717 28.274 28.274 269 1HG1 ILE 81 2HG1 ILE 81 29.037 26.026 26.026 270 2HG1 ILE 81 1HG1 ILE 81 29.863 26.778 26.778 271 1HG2 ILE 81 3HG2 ILE 81 32.556 27.522 27.522 272 2HG2 ILE 81 2HG2 ILE 81 31.472 28.572 28.572 273 3HG2 ILE 81 1HG2 ILE 81 32.053 29.057 29.057 274 1HD1 ILE 81 3HD1 ILE 81 31.960 25.528 25.528 275 2HD1 ILE 81 2HD1 ILE 81 31.131 24.761 24.761 276 3HD1 ILE 81 1HD1 ILE 81 30.617 24.441 24.441 277 H GLY 82 H GLY 82 31.462 26.839 26.839 278 1HA GLY 82 2HA GLY 82 31.949 29.735 29.735 279 2HA GLY 82 1HA GLY 82 30.617 29.027 29.027 280 1HN NH2 83 1HT GLY 82 33.662 27.422 27.422 281 2HN NH2 83 2HT GLY 82 34.204 27.222 27.222 Start of MODEL 2 1 1H ACE 50 1HA ACE 50 2.857 3.570 3.570 2 2H ACE 50 2HA ACE 50 3.757 3.577 3.577 3 3H ACE 50 3HA ACE 50 4.362 2.665 2.665 4 H TYR 50 H TYR 50 3.876 1.563 1.563 5 HA TYR 50 HA TYR 50 2.994 -0.318 -0.318 6 1HB TYR 50 2HB TYR 50 2.353 -0.919 -0.919 7 2HB TYR 50 1HB TYR 50 1.769 -1.970 -1.970 8 HD1 TYR 50 HD2 TYR 50 5.088 -0.193 -0.193 9 HD2 TYR 50 HD1 TYR 50 3.058 -3.894 -3.894 10 HE1 TYR 50 HE2 TYR 50 7.230 -1.367 -1.367 11 HE2 TYR 50 HE1 TYR 50 5.192 -5.049 -5.049 12 HH TYR 50 HH TYR 50 7.442 -4.850 -4.850 13 H GLY 51 H GLY 51 0.671 1.558 1.558 14 1HA GLY 51 2HA GLY 51 -1.684 0.241 0.241 15 2HA GLY 51 1HA GLY 51 -1.654 1.901 1.901 16 H ASP 52 H ASP 52 -2.769 0.545 0.545 17 HA ASP 52 HA ASP 52 -1.805 0.972 0.972 18 1HB ASP 52 2HB ASP 52 -4.479 2.084 2.084 19 2HB ASP 52 1HB ASP 52 -4.029 1.944 1.944 20 H THR 53 H THR 53 -3.082 3.795 3.795 21 HA THR 53 HA THR 53 -2.222 5.672 5.672 22 HB THR 53 HB THR 53 -2.828 7.273 7.273 23 HG1 THR 53 HG1 THR 53 -2.926 6.127 6.127 24 1HG2 THR 53 1HG2 THR 53 -4.608 6.459 6.459 25 2HG2 THR 53 3HG2 THR 53 -4.876 5.073 5.073 26 3HG2 THR 53 2HG2 THR 53 -5.233 6.691 6.691 27 H TRP 54 H TRP 54 -0.950 4.591 4.591 28 HA TRP 54 HA TRP 54 1.206 6.493 6.493 29 1HB TRP 54 2HB TRP 54 0.613 3.894 3.894 30 2HB TRP 54 1HB TRP 54 2.260 4.491 4.491 31 HD1 TRP 54 HD1 TRP 54 -0.739 4.775 4.775 32 HE1 TRP 54 HE1 TRP 54 -0.919 6.909 6.909 33 HE3 TRP 54 HE3 TRP 54 2.880 7.316 7.316 34 HZ2 TRP 54 HZ2 TRP 54 0.350 9.372 9.372 35 HZ3 TRP 54 HZ3 TRP 54 3.413 9.629 9.629 36 HH2 TRP 54 HH2 TRP 54 2.141 10.645 10.645 37 H ALA 55 H ALA 55 1.213 3.081 3.081 38 HA ALA 55 HA ALA 55 3.899 3.157 3.157 39 1HB ALA 55 1HB ALA 55 2.712 1.080 1.080 40 2HB ALA 55 3HB ALA 55 1.584 1.348 1.348 41 3HB ALA 55 2HB ALA 55 3.284 1.034 1.034 42 H GLY 56 H GLY 56 0.722 3.417 3.417 43 1HA GLY 56 2HA GLY 56 1.472 3.648 3.648 44 2HA GLY 56 1HA GLY 56 0.021 4.369 4.369 45 H VAL 57 H VAL 57 1.304 6.141 6.141 46 HA VAL 57 HA VAL 57 2.145 8.204 8.204 47 HB VAL 57 HB VAL 57 1.504 8.279 8.279 48 1HG1 VAL 57 2HG1 VAL 57 3.054 10.128 10.128 49 2HG1 VAL 57 1HG1 VAL 57 1.925 10.593 10.593 50 3HG1 VAL 57 3HG1 VAL 57 1.461 10.728 10.728 51 1HG2 VAL 57 1HG2 VAL 57 -0.458 7.789 7.789 52 2HG2 VAL 57 3HG2 VAL 57 -0.615 9.370 9.370 53 3HG2 VAL 57 2HG2 VAL 57 -0.085 9.212 9.212 54 H GLU 58 H GLU 58 3.505 6.511 6.511 55 HA GLU 58 HA GLU 58 5.924 8.071 8.071 56 1HB GLU 58 2HB GLU 58 5.128 5.258 5.258 57 2HB GLU 58 1HB GLU 58 6.786 5.774 5.774 58 1HG GLU 58 2HG GLU 58 5.995 7.740 7.740 59 2HG GLU 58 1HG GLU 58 4.336 7.230 7.230 60 H ALA 59 H ALA 59 4.660 5.542 5.542 61 HA ALA 59 HA ALA 59 7.150 4.891 4.891 62 1HB ALA 59 3HB ALA 59 5.302 3.235 3.235 63 2HB ALA 59 2HB ALA 59 4.267 4.303 4.303 64 3HB ALA 59 1HB ALA 59 5.688 3.582 3.582 65 H ILE 60 H ILE 60 4.499 7.197 7.197 66 HA ILE 60 HA ILE 60 5.591 7.706 7.706 67 HB ILE 60 HB ILE 60 3.894 9.639 9.639 68 1HG1 ILE 60 2HG1 ILE 60 2.345 8.377 8.377 69 2HG1 ILE 60 1HG1 ILE 60 3.658 9.409 9.409 70 1HG2 ILE 60 2HG2 ILE 60 3.460 7.454 7.454 71 2HG2 ILE 60 1HG2 ILE 60 2.846 6.801 6.801 72 3HG2 ILE 60 3HG2 ILE 60 1.974 8.086 8.086 73 1HD1 ILE 60 1HD1 ILE 60 2.805 11.261 11.261 74 2HD1 ILE 60 3HD1 ILE 60 1.436 10.257 10.257 75 3HD1 ILE 60 2HD1 ILE 60 1.635 10.749 10.749 76 H ILE 61 H ILE 61 5.520 9.108 9.108 77 HA ILE 61 HA ILE 61 6.749 11.514 11.514 78 HB ILE 61 HB ILE 61 5.993 9.965 9.965 79 1HG1 ILE 61 2HG1 ILE 61 5.483 12.037 12.037 80 2HG1 ILE 61 1HG1 ILE 61 6.453 12.907 12.907 81 1HG2 ILE 61 1HG2 ILE 61 8.579 11.403 11.403 82 2HG2 ILE 61 3HG2 ILE 61 7.478 10.771 10.771 83 3HG2 ILE 61 2HG2 ILE 61 8.274 9.675 9.675 84 1HD1 ILE 61 1HD1 ILE 61 3.920 11.282 11.282 85 2HD1 ILE 61 3HD1 ILE 61 4.002 13.034 13.034 86 3HD1 ILE 61 2HD1 ILE 61 4.822 12.178 12.178 87 H ARG 62 H ARG 62 7.871 8.347 8.347 88 HA ARG 62 HA ARG 62 10.655 8.803 8.803 89 1HB ARG 62 2HB ARG 62 8.984 6.580 6.580 90 2HB ARG 62 1HB ARG 62 9.864 6.423 6.423 91 1HG ARG 62 2HG ARG 62 12.011 6.499 6.499 92 2HG ARG 62 1HG ARG 62 11.182 6.832 6.832 93 1HD ARG 62 2HD ARG 62 10.020 4.625 4.625 94 2HD ARG 62 1HD ARG 62 10.897 4.283 4.283 95 HE ARG 62 HE ARG 62 12.870 3.977 3.977 96 1HH1 ARG 62 2HH1 ARG 62 13.233 6.128 6.128 97 2HH1 ARG 62 1HH1 ARG 62 12.782 5.566 5.566 98 1HH2 ARG 62 1HH2 ARG 62 10.979 2.850 2.850 99 2HH2 ARG 62 2HH2 ARG 62 11.457 3.639 3.639 100 H ILE 63 H ILE 63 9.040 8.092 8.092 101 HA ILE 63 HA ILE 63 11.448 8.585 8.585 102 HB ILE 63 HB ILE 63 9.667 8.775 8.775 103 1HG1 ILE 63 2HG1 ILE 63 7.645 7.323 7.323 104 2HG1 ILE 63 1HG1 ILE 63 7.922 7.554 7.554 105 1HG2 ILE 63 1HG2 ILE 63 10.213 6.208 6.208 106 2HG2 ILE 63 3HG2 ILE 63 9.653 6.291 6.291 107 3HG2 ILE 63 2HG2 ILE 63 11.234 6.922 6.922 108 1HD1 ILE 63 3HD1 ILE 63 7.681 10.053 10.053 109 2HD1 ILE 63 2HD1 ILE 63 7.353 9.741 9.741 110 3HD1 ILE 63 1HD1 ILE 63 6.267 9.157 9.157 111 H LEU 64 H LEU 64 8.817 10.662 10.662 112 HA LEU 64 HA LEU 64 9.480 12.846 12.846 113 1HB LEU 64 2HB LEU 64 7.222 12.385 12.385 114 2HB LEU 64 1HB LEU 64 7.940 12.394 12.394 115 HG LEU 64 HG LEU 64 8.453 14.681 14.681 116 1HD1 LEU 64 2HD1 LEU 64 7.076 14.594 14.594 117 2HD1 LEU 64 1HD1 LEU 64 7.563 16.073 16.073 118 3HD1 LEU 64 3HD1 LEU 64 8.779 14.928 14.928 119 1HD2 LEU 64 2HD2 LEU 64 5.534 14.062 14.062 120 2HD2 LEU 64 1HD2 LEU 64 6.229 14.053 14.053 121 3HD2 LEU 64 3HD2 LEU 64 6.067 15.563 15.563 122 H GLN 65 H GLN 65 10.529 11.721 11.721 123 HA GLN 65 HA GLN 65 12.064 14.205 14.205 124 1HB GLN 65 2HB GLN 65 11.694 11.564 11.564 125 2HB GLN 65 1HB GLN 65 13.169 12.445 12.445 126 1HG GLN 65 2HG GLN 65 11.484 13.157 13.157 127 2HG GLN 65 1HG GLN 65 11.789 14.491 14.491 128 1HE2 GLN 65 2HE2 GLN 65 8.469 14.037 14.037 129 2HE2 GLN 65 1HE2 GLN 65 10.064 14.172 14.172 130 H GLN 66 H GLN 66 12.710 10.857 10.857 131 HA GLN 66 HA GLN 66 15.463 11.107 11.107 132 1HB GLN 66 2HB GLN 66 13.213 9.534 9.534 133 2HB GLN 66 1HB GLN 66 14.844 9.260 9.260 134 1HG GLN 66 2HG GLN 66 15.579 8.694 8.694 135 2HG GLN 66 1HG GLN 66 13.989 9.081 9.081 136 1HE2 GLN 66 2HE2 GLN 66 12.644 5.950 5.950 137 2HE2 GLN 66 1HE2 GLN 66 12.374 7.501 7.501 138 H LEU 67 H LEU 67 12.816 11.984 11.984 139 HA LEU 67 HA LEU 67 14.684 12.799 12.799 140 1HB LEU 67 2HB LEU 67 11.661 13.277 13.277 141 2HB LEU 67 1HB LEU 67 12.515 13.613 13.613 142 HG LEU 67 HG LEU 67 12.550 10.863 10.863 143 1HD1 LEU 67 3HD1 LEU 67 10.788 11.821 11.821 144 2HD1 LEU 67 2HD1 LEU 67 10.864 10.167 10.167 145 3HD1 LEU 67 1HD1 LEU 67 10.215 11.428 11.428 146 1HD2 LEU 67 3HD2 LEU 67 13.269 11.721 11.721 147 2HD2 LEU 67 2HD2 LEU 67 14.432 11.288 11.288 148 3HD2 LEU 67 1HD2 LEU 67 13.335 10.080 10.080 149 H LEU 68 H LEU 68 12.919 14.379 14.379 150 HA LEU 68 HA LEU 68 13.588 17.032 17.032 151 1HB LEU 68 2HB LEU 68 12.596 15.768 15.768 152 2HB LEU 68 1HB LEU 68 13.787 16.990 16.990 153 HG LEU 68 HG LEU 68 12.617 18.416 18.416 154 1HD1 LEU 68 3HD1 LEU 68 11.145 16.794 16.794 155 2HD1 LEU 68 2HD1 LEU 68 10.340 16.460 16.460 156 3HD1 LEU 68 1HD1 LEU 68 10.143 18.022 18.022 157 1HD2 LEU 68 1HD2 LEU 68 11.210 17.740 17.740 158 2HD2 LEU 68 3HD2 LEU 68 12.506 18.911 18.911 159 3HD2 LEU 68 2HD2 LEU 68 10.921 19.223 19.223 160 H PHE 69 H PHE 69 15.235 14.437 14.437 161 HA PHE 69 HA PHE 69 17.619 15.965 15.965 162 1HB PHE 69 2HB PHE 69 17.494 12.948 12.948 163 2HB PHE 69 1HB PHE 69 18.747 13.764 13.764 164 HD1 PHE 69 HD1 PHE 69 16.286 15.482 15.482 165 HD2 PHE 69 HD2 PHE 69 17.460 11.407 11.407 166 HE1 PHE 69 HE1 PHE 69 15.161 14.942 14.942 167 HE2 PHE 69 HE2 PHE 69 16.324 10.872 10.872 168 HZ PHE 69 HZ PHE 69 15.169 12.630 12.630 169 H ILE 70 H ILE 70 16.751 13.888 13.888 170 HA ILE 70 HA ILE 70 19.067 14.046 14.046 171 HB ILE 70 HB ILE 70 16.168 13.701 13.701 172 1HG1 ILE 70 2HG1 ILE 70 17.063 11.815 11.815 173 2HG1 ILE 70 1HG1 ILE 70 18.695 12.374 12.374 174 1HG2 ILE 70 2HG2 ILE 70 17.893 14.549 14.549 175 2HG2 ILE 70 1HG2 ILE 70 16.298 13.829 13.829 176 3HG2 ILE 70 3HG2 ILE 70 16.483 15.404 15.404 177 1HD1 ILE 70 2HD1 ILE 70 18.229 11.996 11.996 178 2HD1 ILE 70 1HD1 ILE 70 16.644 11.376 11.376 179 3HD1 ILE 70 3HD1 ILE 70 18.087 10.529 10.529 180 H HIS 71 H HIS 71 16.608 16.562 16.562 181 HA HIS 71 HA HIS 71 17.558 18.357 18.357 182 1HB HIS 71 2HB HIS 71 15.543 19.051 19.051 183 2HB HIS 71 1HB HIS 71 16.159 18.712 18.712 184 HD1 HIS 71 HD1 HIS 71 15.964 21.507 21.507 185 HD2 HIS 71 HD2 HIS 71 18.064 20.401 20.401 186 HE1 HIS 71 HE1 HIS 71 17.068 23.531 23.531 187 H PHE 72 H PHE 72 18.572 18.048 18.048 188 HA PHE 72 HA PHE 72 20.573 20.082 20.082 189 1HB PHE 72 2HB PHE 72 19.545 19.069 19.069 190 2HB PHE 72 1HB PHE 72 20.410 17.580 17.580 191 HD1 PHE 72 HD1 PHE 72 21.031 21.257 21.257 192 HD2 PHE 72 HD2 PHE 72 22.608 17.317 17.317 193 HE1 PHE 72 HE1 PHE 72 23.010 22.166 22.166 194 HE2 PHE 72 HE2 PHE 72 24.578 18.240 18.240 195 HZ PHE 72 HZ PHE 72 24.778 20.664 20.664 196 H ARG 73 H ARG 73 20.564 17.001 17.001 197 HA ARG 73 HA ARG 73 23.495 16.665 16.665 198 1HB ARG 73 2HB ARG 73 21.291 14.956 14.956 199 2HB ARG 73 1HB ARG 73 22.888 14.420 14.420 200 1HG ARG 73 2HG ARG 73 22.111 15.297 15.297 201 2HG ARG 73 1HG ARG 73 20.556 15.282 15.282 202 1HD ARG 73 2HD ARG 73 20.822 12.869 12.869 203 2HD ARG 73 1HD ARG 73 22.332 12.842 12.842 204 HE ARG 73 HE ARG 73 19.793 13.680 13.680 205 1HH1 ARG 73 1HH2 ARG 73 22.181 13.571 13.571 206 2HH1 ARG 73 2HH2 ARG 73 22.159 11.997 11.997 207 1HH2 ARG 73 2HH1 ARG 73 19.821 10.829 10.829 208 2HH2 ARG 73 1HH1 ARG 73 20.733 10.362 10.362 209 H ILE 74 H ILE 74 20.715 17.238 17.238 210 HA ILE 74 HA ILE 74 21.880 17.498 17.498 211 HB ILE 74 HB ILE 74 19.299 18.379 18.379 212 1HG1 ILE 74 2HG1 ILE 74 19.854 16.557 16.557 213 2HG1 ILE 74 1HG1 ILE 74 19.652 16.048 16.048 214 1HG2 ILE 74 1HG2 ILE 74 19.839 20.253 20.253 215 2HG2 ILE 74 3HG2 ILE 74 19.980 19.078 19.078 216 3HG2 ILE 74 2HG2 ILE 74 18.430 19.363 19.363 217 1HD1 ILE 74 3HD1 ILE 74 17.320 16.947 16.947 218 2HD1 ILE 74 2HD1 ILE 74 17.514 17.445 17.445 219 3HD1 ILE 74 1HD1 ILE 74 17.567 15.749 15.749 220 H GLY 75 H GLY 75 21.532 19.699 19.699 221 1HA GLY 75 2HA GLY 75 22.564 21.999 21.999 222 2HA GLY 75 1HA GLY 75 22.395 21.923 21.923 223 H CYS 76 H CYS 76 23.890 19.987 19.987 224 HA CYS 76 HA CYS 76 26.547 20.821 20.821 225 1HB CYS 76 2HB CYS 76 25.569 19.211 19.211 226 2HB CYS 76 1HB CYS 76 25.437 18.006 18.006 227 HG CYS 76 HG CYS 76 27.874 17.457 17.457 228 H ARG 77 H ARG 77 25.500 17.933 17.933 229 HA ARG 77 HA ARG 77 27.818 17.452 17.452 230 1HB ARG 77 2HB ARG 77 24.918 16.793 16.793 231 2HB ARG 77 1HB ARG 77 25.836 16.675 16.675 232 1HG ARG 77 2HG ARG 77 25.786 14.488 14.488 233 2HG ARG 77 1HG ARG 77 27.407 15.082 15.082 234 1HD ARG 77 2HD ARG 77 27.069 15.412 15.412 235 2HD ARG 77 1HD ARG 77 25.315 15.250 15.250 236 HE ARG 77 HE ARG 77 25.882 12.843 12.843 237 1HH1 ARG 77 1HH2 ARG 77 28.782 13.056 13.056 238 2HH1 ARG 77 2HH2 ARG 77 28.994 12.351 12.351 239 1HH2 ARG 77 2HH1 ARG 77 25.571 12.669 12.669 240 2HH2 ARG 77 1HH1 ARG 77 27.087 12.108 12.108 241 H HIS 78 H HIS 78 25.373 19.898 19.898 242 HA HIS 78 HA HIS 78 26.715 20.580 20.580 243 1HB HIS 78 2HB HIS 78 24.032 21.465 21.465 244 2HB HIS 78 1HB HIS 78 24.690 22.027 22.027 245 HD1 HIS 78 HD1 HIS 78 23.836 20.651 20.651 246 HD2 HIS 78 HD2 HIS 78 24.067 18.528 18.528 247 HE1 HIS 78 HE1 HIS 78 22.996 18.321 18.321 248 H SER 79 H SER 79 26.887 21.485 21.485 249 HA SER 79 HA SER 79 27.626 24.298 24.298 250 1HB SER 79 2HB SER 79 25.603 24.052 24.052 251 2HB SER 79 1HB SER 79 26.573 23.190 23.190 252 HG SER 79 HG SER 79 28.010 25.235 25.235 253 H ARG 80 H ARG 80 29.180 21.571 21.571 254 HA ARG 80 HA ARG 80 31.330 22.740 22.740 255 1HB ARG 80 2HB ARG 80 30.104 20.688 20.688 256 2HB ARG 80 1HB ARG 80 30.740 19.796 19.796 257 1HG ARG 80 2HG ARG 80 32.188 19.348 19.348 258 2HG ARG 80 1HG ARG 80 33.089 20.398 20.398 259 1HD ARG 80 2HD ARG 80 32.520 22.371 22.371 260 2HD ARG 80 1HD ARG 80 31.528 21.352 21.352 261 HE ARG 80 HE ARG 80 33.508 20.371 20.371 262 1HH1 ARG 80 2HH1 ARG 80 35.435 19.785 19.785 263 2HH1 ARG 80 1HH1 ARG 80 36.557 21.097 21.097 264 1HH2 ARG 80 1HH2 ARG 80 34.252 23.306 23.306 265 2HH2 ARG 80 2HH2 ARG 80 35.852 23.188 23.188 266 H ILE 81 H ILE 81 32.120 23.799 23.799 267 HA ILE 81 HA ILE 81 33.679 21.844 21.844 268 HB ILE 81 HB ILE 81 32.743 24.624 24.624 269 1HG1 ILE 81 2HG1 ILE 81 31.349 21.888 21.888 270 2HG1 ILE 81 1HG1 ILE 81 30.732 23.215 23.215 271 1HG2 ILE 81 2HG2 ILE 81 34.604 23.506 23.506 272 2HG2 ILE 81 1HG2 ILE 81 33.587 22.098 22.098 273 3HG2 ILE 81 3HG2 ILE 81 33.155 23.637 23.637 274 1HD1 ILE 81 2HD1 ILE 81 30.519 24.624 24.624 275 2HD1 ILE 81 1HD1 ILE 81 31.097 23.286 23.286 276 3HD1 ILE 81 3HD1 ILE 81 29.582 23.146 23.146 277 H GLY 82 H GLY 82 34.402 22.960 22.960 278 1HA GLY 82 2HA GLY 82 36.381 23.730 23.730 279 2HA GLY 82 1HA GLY 82 37.098 23.858 23.858 280 1HN NH2 83 1HT GLY 82 35.690 25.854 25.854 281 2HN NH2 83 2HT GLY 82 35.749 27.288 27.288 Start of MODEL 3 1 1H ACE 50 1HA ACE 50 5.354 -0.582 -0.582 2 2H ACE 50 2HA ACE 50 6.032 -1.673 -1.673 3 3H ACE 50 3HA ACE 50 5.276 -0.151 -0.151 4 H TYR 50 H TYR 50 4.582 -2.901 -2.901 5 HA TYR 50 HA TYR 50 2.049 -3.508 -3.508 6 1HB TYR 50 2HB TYR 50 3.223 -4.699 -4.699 7 2HB TYR 50 1HB TYR 50 1.968 -5.408 -5.408 8 HD1 TYR 50 HD2 TYR 50 2.733 -5.392 -5.392 9 HD2 TYR 50 HD1 TYR 50 5.339 -5.702 -5.702 10 HE1 TYR 50 HE2 TYR 50 4.426 -6.458 -6.458 11 HE2 TYR 50 HE1 TYR 50 7.026 -6.771 -6.771 12 HH TYR 50 HH TYR 50 6.376 -7.989 -7.989 13 H GLY 51 H GLY 51 1.256 -1.312 -1.312 14 1HA GLY 51 2HA GLY 51 -0.614 -1.327 -1.327 15 2HA GLY 51 1HA GLY 51 0.617 -0.063 -0.063 16 H ASP 52 H ASP 52 -1.991 0.829 0.829 17 HA ASP 52 HA ASP 52 -2.496 1.293 1.293 18 1HB ASP 52 2HB ASP 52 -4.649 2.268 2.268 19 2HB ASP 52 1HB ASP 52 -4.405 0.679 0.679 20 H THR 53 H THR 53 -3.599 3.909 3.909 21 HA THR 53 HA THR 53 -2.322 5.906 5.906 22 HB THR 53 HB THR 53 -2.907 6.034 6.034 23 HG1 THR 53 HG1 THR 53 -4.823 5.367 5.367 24 1HG2 THR 53 2HG2 THR 53 -2.153 8.161 8.161 25 2HG2 THR 53 1HG2 THR 53 -3.540 7.884 7.884 26 3HG2 THR 53 3HG2 THR 53 -3.778 8.255 8.255 27 H TRP 54 H TRP 54 -0.729 4.330 4.330 28 HA TRP 54 HA TRP 54 1.341 6.310 6.310 29 1HB TRP 54 2HB TRP 54 1.282 5.024 5.024 30 2HB TRP 54 1HB TRP 54 0.995 3.512 3.512 31 HD1 TRP 54 HD1 TRP 54 2.972 2.015 2.015 32 HE1 TRP 54 HE1 TRP 54 5.508 2.199 2.199 33 HE3 TRP 54 HE3 TRP 54 3.317 7.022 7.022 34 HZ2 TRP 54 HZ2 TRP 54 7.373 4.193 4.193 35 HZ3 TRP 54 HZ3 TRP 54 5.557 8.065 8.065 36 HH2 TRP 54 HH2 TRP 54 7.578 6.651 6.651 37 H ALA 55 H ALA 55 1.584 2.973 2.973 38 HA ALA 55 HA ALA 55 4.040 3.148 3.148 39 1HB ALA 55 3HB ALA 55 1.659 1.387 1.387 40 2HB ALA 55 2HB ALA 55 3.310 1.102 1.102 41 3HB ALA 55 1HB ALA 55 2.883 0.973 0.973 42 H GLY 56 H GLY 56 0.811 3.491 3.491 43 1HA GLY 56 2HA GLY 56 1.205 3.986 3.986 44 2HA GLY 56 1HA GLY 56 -0.082 4.749 4.749 45 H VAL 57 H VAL 57 1.480 6.242 6.242 46 HA VAL 57 HA VAL 57 2.281 8.423 8.423 47 HB VAL 57 HB VAL 57 2.090 8.147 8.147 48 1HG1 VAL 57 2HG1 VAL 57 2.750 10.669 10.669 49 2HG1 VAL 57 1HG1 VAL 57 2.476 10.620 10.620 50 3HG1 VAL 57 3HG1 VAL 57 3.878 9.827 9.827 51 1HG2 VAL 57 2HG2 VAL 57 -0.074 8.271 8.271 52 2HG2 VAL 57 1HG2 VAL 57 0.150 9.687 9.687 53 3HG2 VAL 57 3HG2 VAL 57 0.465 9.768 9.768 54 H GLU 58 H GLU 58 3.985 6.299 6.299 55 HA GLU 58 HA GLU 58 6.466 7.733 7.733 56 1HB GLU 58 2HB GLU 58 6.182 5.890 5.890 57 2HB GLU 58 1HB GLU 58 5.933 4.722 4.722 58 1HG GLU 58 2HG GLU 58 8.533 6.229 6.229 59 2HG GLU 58 1HG GLU 58 8.349 5.156 5.156 60 H ALA 59 H ALA 59 4.701 5.553 5.553 61 HA ALA 59 HA ALA 59 6.780 5.009 5.009 62 1HB ALA 59 2HB ALA 59 4.898 3.477 3.477 63 2HB ALA 59 1HB ALA 59 3.772 4.708 4.708 64 3HB ALA 59 3HB ALA 59 4.938 4.008 4.008 65 H ILE 60 H ILE 60 4.225 7.442 7.442 66 HA ILE 60 HA ILE 60 4.843 8.313 8.313 67 HB ILE 60 HB ILE 60 3.198 10.156 10.156 68 1HG1 ILE 60 2HG1 ILE 60 2.027 8.846 8.846 69 2HG1 ILE 60 1HG1 ILE 60 3.535 9.665 9.665 70 1HG2 ILE 60 3HG2 ILE 60 2.209 7.304 7.304 71 2HG2 ILE 60 2HG2 ILE 60 1.194 8.634 8.634 72 3HG2 ILE 60 1HG2 ILE 60 2.484 8.051 8.051 73 1HD1 ILE 60 2HD1 ILE 60 2.705 11.729 11.729 74 2HD1 ILE 60 1HD1 ILE 60 1.154 10.936 10.936 75 3HD1 ILE 60 3HD1 ILE 60 1.699 11.217 11.217 76 H ILE 61 H ILE 61 5.580 9.078 9.078 77 HA ILE 61 HA ILE 61 6.789 11.592 11.592 78 HB ILE 61 HB ILE 61 5.918 10.238 10.238 79 1HG1 ILE 61 2HG1 ILE 61 6.835 12.996 12.996 80 2HG1 ILE 61 1HG1 ILE 61 5.192 12.416 12.416 81 1HG2 ILE 61 3HG2 ILE 61 8.236 9.580 9.580 82 2HG2 ILE 61 2HG2 ILE 61 8.753 11.258 11.258 83 3HG2 ILE 61 1HG2 ILE 61 7.672 10.727 10.727 84 1HD1 ILE 61 1HD1 ILE 61 5.238 11.960 11.960 85 2HD1 ILE 61 3HD1 ILE 61 6.855 12.651 12.651 86 3HD1 ILE 61 2HD1 ILE 61 5.496 13.656 13.656 87 H ARG 62 H ARG 62 7.828 8.297 8.297 88 HA ARG 62 HA ARG 62 10.619 8.738 8.738 89 1HB ARG 62 2HB ARG 62 9.699 6.533 6.533 90 2HB ARG 62 1HB ARG 62 9.045 6.383 6.383 91 1HG ARG 62 2HG ARG 62 11.109 5.846 5.846 92 2HG ARG 62 1HG ARG 62 12.024 6.724 6.724 93 1HD ARG 62 2HD ARG 62 12.386 4.326 4.326 94 2HD ARG 62 1HD ARG 62 11.439 4.907 4.907 95 HE ARG 62 HE ARG 62 9.420 3.996 3.996 96 1HH1 ARG 62 1HH2 ARG 62 10.694 2.616 2.616 97 2HH1 ARG 62 2HH2 ARG 62 11.079 1.048 1.048 98 1HH2 ARG 62 2HH1 ARG 62 10.723 2.096 2.096 99 2HH2 ARG 62 1HH1 ARG 62 11.109 0.746 0.746 100 H ILE 63 H ILE 63 8.887 8.087 8.087 101 HA ILE 63 HA ILE 63 11.230 8.591 8.591 102 HB ILE 63 HB ILE 63 9.423 8.607 8.607 103 1HG1 ILE 63 2HG1 ILE 63 7.303 7.409 7.409 104 2HG1 ILE 63 1HG1 ILE 63 7.672 7.572 7.572 105 1HG2 ILE 63 2HG2 ILE 63 10.883 6.693 6.693 106 2HG2 ILE 63 1HG2 ILE 63 9.805 6.181 6.181 107 3HG2 ILE 63 3HG2 ILE 63 9.268 6.127 6.127 108 1HD1 ILE 63 2HD1 ILE 63 7.258 9.916 9.916 109 2HD1 ILE 63 1HD1 ILE 63 6.064 9.281 9.281 110 3HD1 ILE 63 3HD1 ILE 63 7.499 10.008 10.008 111 H LEU 64 H LEU 64 8.703 10.721 10.721 112 HA LEU 64 HA LEU 64 9.297 12.818 12.818 113 1HB LEU 64 2HB LEU 64 7.081 12.467 12.467 114 2HB LEU 64 1HB LEU 64 7.872 12.524 12.524 115 HG LEU 64 HG LEU 64 8.471 14.768 14.768 116 1HD1 LEU 64 1HD1 LEU 64 6.919 14.565 14.565 117 2HD1 LEU 64 3HD1 LEU 64 7.501 16.081 16.081 118 3HD1 LEU 64 2HD1 LEU 64 8.644 14.866 14.866 119 1HD2 LEU 64 1HD2 LEU 64 5.505 14.234 14.234 120 2HD2 LEU 64 3HD2 LEU 64 6.306 14.297 14.297 121 3HD2 LEU 64 2HD2 LEU 64 6.141 15.757 15.757 122 H GLN 65 H GLN 65 10.541 11.676 11.676 123 HA GLN 65 HA GLN 65 12.150 14.133 14.133 124 1HB GLN 65 2HB GLN 65 11.712 11.532 11.532 125 2HB GLN 65 1HB GLN 65 13.244 12.330 12.330 126 1HG GLN 65 2HG GLN 65 11.663 13.139 13.139 127 2HG GLN 65 1HG GLN 65 11.984 14.453 14.453 128 1HE2 GLN 65 2HE2 GLN 65 8.613 14.193 14.193 129 2HE2 GLN 65 1HE2 GLN 65 10.197 14.378 14.378 130 H GLN 66 H GLN 66 12.720 10.717 10.717 131 HA GLN 66 HA GLN 66 15.432 10.895 10.895 132 1HB GLN 66 2HB GLN 66 13.150 9.204 9.204 133 2HB GLN 66 1HB GLN 66 14.783 8.859 8.859 134 1HG GLN 66 2HG GLN 66 15.478 8.542 8.542 135 2HG GLN 66 1HG GLN 66 13.842 8.898 8.898 136 1HE2 GLN 66 2HE2 GLN 66 12.632 5.815 5.815 137 2HE2 GLN 66 1HE2 GLN 66 12.223 7.469 7.469 138 H LEU 67 H LEU 67 12.691 11.623 11.623 139 HA LEU 67 HA LEU 67 14.451 12.101 12.101 140 1HB LEU 67 2HB LEU 67 11.464 12.634 12.634 141 2HB LEU 67 1HB LEU 67 12.282 12.750 12.750 142 HG LEU 67 HG LEU 67 12.345 10.208 10.208 143 1HD1 LEU 67 2HD1 LEU 67 9.993 10.715 10.715 144 2HD1 LEU 67 1HD1 LEU 67 10.518 10.857 10.857 145 3HD1 LEU 67 3HD1 LEU 67 10.603 9.307 9.307 146 1HD2 LEU 67 3HD2 LEU 67 12.968 10.668 10.668 147 2HD2 LEU 67 2HD2 LEU 67 14.167 10.395 10.395 148 3HD2 LEU 67 1HD2 LEU 67 13.044 9.125 9.125 149 H LEU 68 H LEU 68 12.873 14.026 14.026 150 HA LEU 68 HA LEU 68 13.441 16.539 16.539 151 1HB LEU 68 2HB LEU 68 11.684 16.413 16.413 152 2HB LEU 68 1HB LEU 68 12.768 15.598 15.598 153 HG LEU 68 HG LEU 68 14.107 17.509 17.509 154 1HD1 LEU 68 2HD1 LEU 68 12.071 18.965 18.965 155 2HD1 LEU 68 1HD1 LEU 68 13.328 19.783 19.783 156 3HD1 LEU 68 3HD1 LEU 68 13.767 18.696 18.696 157 1HD2 LEU 68 1HD2 LEU 68 11.134 18.050 18.050 158 2HD2 LEU 68 3HD2 LEU 68 12.224 17.198 17.198 159 3HD2 LEU 68 2HD2 LEU 68 12.431 18.919 18.919 160 H PHE 69 H PHE 69 15.207 14.078 14.078 161 HA PHE 69 HA PHE 69 17.319 15.841 15.841 162 1HB PHE 69 2HB PHE 69 17.346 12.871 12.871 163 2HB PHE 69 1HB PHE 69 18.655 13.705 13.705 164 HD1 PHE 69 HD2 PHE 69 16.023 15.281 15.281 165 HD2 PHE 69 HD1 PHE 69 17.689 11.376 11.376 166 HE1 PHE 69 HE2 PHE 69 15.028 14.655 14.655 167 HE2 PHE 69 HE1 PHE 69 16.684 10.745 10.745 168 HZ PHE 69 HZ PHE 69 15.352 12.382 12.382 169 H ILE 70 H ILE 70 16.685 14.010 14.010 170 HA ILE 70 HA ILE 70 19.185 14.084 14.084 171 HB ILE 70 HB ILE 70 16.533 14.620 14.620 172 1HG1 ILE 70 2HG1 ILE 70 16.122 12.835 12.835 173 2HG1 ILE 70 1HG1 ILE 70 16.222 12.123 12.123 174 1HG2 ILE 70 1HG2 ILE 70 18.619 14.633 14.633 175 2HG2 ILE 70 3HG2 ILE 70 19.026 13.030 13.030 176 3HG2 ILE 70 2HG2 ILE 70 17.597 13.276 13.276 177 1HD1 ILE 70 1HD1 ILE 70 18.600 11.424 11.424 178 2HD1 ILE 70 3HD1 ILE 70 18.335 12.133 12.133 179 3HD1 ILE 70 2HD1 ILE 70 17.383 10.763 10.763 180 H HIS 71 H HIS 71 16.786 16.612 16.612 181 HA HIS 71 HA HIS 71 17.916 18.482 18.482 182 1HB HIS 71 2HB HIS 71 15.925 19.353 19.353 183 2HB HIS 71 1HB HIS 71 16.092 18.538 18.538 184 HD1 HIS 71 HD1 HIS 71 16.249 21.868 21.868 185 HD2 HIS 71 HD2 HIS 71 18.091 19.719 19.719 186 HE1 HIS 71 HE1 HIS 71 17.245 23.479 23.479 187 H PHE 72 H PHE 72 18.829 17.641 17.641 188 HA PHE 72 HA PHE 72 20.876 19.701 19.701 189 1HB PHE 72 2HB PHE 72 19.639 18.681 18.681 190 2HB PHE 72 1HB PHE 72 20.494 17.184 17.184 191 HD1 PHE 72 HD2 PHE 72 20.929 20.711 20.711 192 HD2 PHE 72 HD1 PHE 72 22.856 16.947 16.947 193 HE1 PHE 72 HE2 PHE 72 22.869 21.529 21.529 194 HE2 PHE 72 HE1 PHE 72 24.787 17.764 17.764 195 HZ PHE 72 HZ PHE 72 24.803 20.060 20.060 196 H ARG 73 H ARG 73 20.731 16.640 16.640 197 HA ARG 73 HA ARG 73 23.671 16.249 16.249 198 1HB ARG 73 2HB ARG 73 21.427 14.555 14.555 199 2HB ARG 73 1HB ARG 73 23.075 14.025 14.025 200 1HG ARG 73 2HG ARG 73 22.573 14.930 14.930 201 2HG ARG 73 1HG ARG 73 20.921 14.875 14.875 202 1HD ARG 73 2HD ARG 73 21.134 12.463 12.463 203 2HD ARG 73 1HD ARG 73 22.802 12.473 12.473 204 HE ARG 73 HE ARG 73 21.747 13.215 13.215 205 1HH1 ARG 73 1HH2 ARG 73 19.181 12.707 12.707 206 2HH1 ARG 73 2HH2 ARG 73 18.577 11.239 11.239 207 1HH2 ARG 73 2HH1 ARG 73 21.654 10.714 10.714 208 2HH2 ARG 73 1HH1 ARG 73 20.078 10.058 10.058 209 H ILE 74 H ILE 74 21.134 17.409 17.409 210 HA ILE 74 HA ILE 74 22.567 17.388 17.388 211 HB ILE 74 HB ILE 74 19.772 18.217 18.217 212 1HG1 ILE 74 2HG1 ILE 74 20.698 16.371 16.371 213 2HG1 ILE 74 1HG1 ILE 74 20.274 15.869 15.869 214 1HG2 ILE 74 1HG2 ILE 74 20.933 18.829 18.829 215 2HG2 ILE 74 3HG2 ILE 74 19.265 19.121 19.121 216 3HG2 ILE 74 2HG2 ILE 74 20.552 20.048 20.048 217 1HD1 ILE 74 1HD1 ILE 74 17.941 16.755 16.755 218 2HD1 ILE 74 3HD1 ILE 74 18.376 17.263 17.263 219 3HD1 ILE 74 2HD1 ILE 74 18.352 15.563 15.563 220 H GLY 75 H GLY 75 21.225 19.970 19.970 221 1HA GLY 75 2HA GLY 75 22.330 22.169 22.169 222 2HA GLY 75 1HA GLY 75 22.122 22.083 22.083 223 H CYS 76 H CYS 76 23.982 21.043 21.043 224 HA CYS 76 HA CYS 76 26.392 22.452 22.452 225 1HB CYS 76 2HB CYS 76 27.354 21.276 21.276 226 2HB CYS 76 1HB CYS 76 25.813 21.995 21.995 227 HG CYS 76 HG CYS 76 26.440 18.991 18.991 228 H ARG 77 H ARG 77 25.418 19.834 19.834 229 HA ARG 77 HA ARG 77 28.243 18.857 18.857 230 1HB ARG 77 2HB ARG 77 26.271 17.279 17.279 231 2HB ARG 77 1HB ARG 77 25.829 17.215 17.215 232 1HG ARG 77 2HG ARG 77 27.715 16.133 16.133 233 2HG ARG 77 1HG ARG 77 28.729 16.757 16.757 234 1HD ARG 77 2HD ARG 77 28.468 14.524 14.524 235 2HD ARG 77 1HD ARG 77 27.113 15.263 15.263 236 HE ARG 77 HE ARG 77 25.690 14.476 14.476 237 1HH1 ARG 77 1HH2 ARG 77 27.904 13.457 13.457 238 2HH1 ARG 77 2HH2 ARG 77 27.947 11.759 11.759 239 1HH2 ARG 77 2HH1 ARG 77 26.014 12.193 12.193 240 2HH2 ARG 77 1HH1 ARG 77 26.824 11.010 11.010 241 H HIS 78 H HIS 78 25.229 19.519 19.519 242 HA HIS 78 HA HIS 78 26.150 19.317 19.317 243 1HB HIS 78 2HB HIS 78 23.763 18.876 18.876 244 2HB HIS 78 1HB HIS 78 23.560 20.611 20.611 245 HD1 HIS 78 HD1 HIS 78 22.687 17.778 17.778 246 HD2 HIS 78 HD2 HIS 78 24.423 21.399 21.399 247 HE1 HIS 78 HE1 HIS 78 22.350 18.184 18.184 248 H SER 79 H SER 79 25.954 21.733 21.733 249 HA SER 79 HA SER 79 26.873 23.808 23.808 250 1HB SER 79 2HB SER 79 24.553 24.264 24.264 251 2HB SER 79 1HB SER 79 25.173 24.244 24.244 252 HG SER 79 HG SER 79 25.245 26.254 26.254 253 H ARG 80 H ARG 80 27.085 25.399 25.399 254 HA ARG 80 HA ARG 80 28.846 26.141 26.141 255 1HB ARG 80 2HB ARG 80 28.154 23.663 23.663 256 2HB ARG 80 1HB ARG 80 29.765 23.248 23.248 257 1HG ARG 80 2HG ARG 80 29.625 25.762 25.762 258 2HG ARG 80 1HG ARG 80 29.124 24.333 24.333 259 1HD ARG 80 2HD ARG 80 31.792 24.402 24.402 260 2HD ARG 80 1HD ARG 80 31.613 24.993 24.993 261 HE ARG 80 HE ARG 80 30.938 22.188 22.188 262 1HH1 ARG 80 1HH2 ARG 80 30.411 23.745 23.745 263 2HH1 ARG 80 2HH2 ARG 80 31.583 22.994 22.994 264 1HH2 ARG 80 2HH1 ARG 80 33.244 21.523 21.523 265 2HH2 ARG 80 1HH1 ARG 80 33.235 21.662 21.662 266 H ILE 81 H ILE 81 29.232 26.192 26.192 267 HA ILE 81 HA ILE 81 31.747 25.077 25.077 268 HB ILE 81 HB ILE 81 30.347 27.550 27.550 269 1HG1 ILE 81 2HG1 ILE 81 29.761 24.595 24.595 270 2HG1 ILE 81 1HG1 ILE 81 28.686 25.628 25.628 271 1HG2 ILE 81 2HG2 ILE 81 32.617 26.986 26.986 272 2HG2 ILE 81 1HG2 ILE 81 32.075 25.359 25.359 273 3HG2 ILE 81 3HG2 ILE 81 31.410 26.739 26.739 274 1HD1 ILE 81 3HD1 ILE 81 28.450 27.157 27.157 275 2HD1 ILE 81 2HD1 ILE 81 29.481 26.103 26.103 276 3HD1 ILE 81 1HD1 ILE 81 27.938 25.521 25.521 277 H GLY 82 H GLY 82 32.892 25.695 25.695 278 1HA GLY 82 2HA GLY 82 33.487 28.333 28.333 279 2HA GLY 82 1HA GLY 82 34.561 26.959 26.959 280 1HN NH2 83 1HT GLY 82 34.955 26.536 26.536 281 2HN NH2 83 2HT GLY 82 35.958 27.823 27.823 Start of MODEL 4 1 1H ACE 50 1HA ACE 50 -5.278 -2.926 -2.926 2 2H ACE 50 2HA ACE 50 -3.545 -2.601 -2.601 3 3H ACE 50 3HA ACE 50 -4.615 -1.414 -1.414 4 H TYR 50 H TYR 50 -6.368 -0.662 -0.662 5 HA TYR 50 HA TYR 50 -7.148 0.494 0.494 6 1HB TYR 50 2HB TYR 50 -5.430 -1.456 -1.456 7 2HB TYR 50 1HB TYR 50 -6.730 -0.464 -0.464 8 HD1 TYR 50 HD2 TYR 50 -9.093 -0.764 -0.764 9 HD2 TYR 50 HD1 TYR 50 -5.933 -3.519 -3.519 10 HE1 TYR 50 HE2 TYR 50 -10.725 -2.441 -2.441 11 HE2 TYR 50 HE1 TYR 50 -7.575 -5.178 -5.178 12 HH TYR 50 HH TYR 50 -10.014 -5.664 -5.664 13 H GLY 51 H GLY 51 -3.779 -0.099 -0.099 14 1HA GLY 51 2HA GLY 51 -3.352 2.423 2.423 15 2HA GLY 51 1HA GLY 51 -2.066 1.379 1.379 16 H ASP 52 H ASP 52 -4.245 2.181 2.181 17 HA ASP 52 HA ASP 52 -2.789 3.192 3.192 18 1HB ASP 52 2HB ASP 52 -5.479 4.321 4.321 19 2HB ASP 52 1HB ASP 52 -4.775 4.614 4.614 20 H THR 53 H THR 53 -4.201 5.547 5.547 21 HA THR 53 HA THR 53 -2.803 7.742 7.742 22 HB THR 53 HB THR 53 -3.550 7.472 7.472 23 HG1 THR 53 HG1 THR 53 -5.631 8.239 8.239 24 1HG2 THR 53 1HG2 THR 53 -4.043 9.683 9.683 25 2HG2 THR 53 3HG2 THR 53 -4.349 9.806 9.806 26 3HG2 THR 53 2HG2 THR 53 -2.707 9.708 9.708 27 H TRP 54 H TRP 54 -1.688 5.459 5.459 28 HA TRP 54 HA TRP 54 0.698 7.139 7.139 29 1HB TRP 54 2HB TRP 54 -0.306 4.581 4.581 30 2HB TRP 54 1HB TRP 54 1.418 4.914 4.914 31 HD1 TRP 54 HD1 TRP 54 -1.454 5.547 5.547 32 HE1 TRP 54 HE1 TRP 54 -1.198 7.589 7.589 33 HE3 TRP 54 HE3 TRP 54 2.448 7.596 7.596 34 HZ2 TRP 54 HZ2 TRP 54 0.449 9.785 9.785 35 HZ3 TRP 54 HZ3 TRP 54 3.387 9.750 9.750 36 HH2 TRP 54 HH2 TRP 54 2.372 10.825 10.825 37 H ALA 55 H ALA 55 0.059 3.930 3.930 38 HA ALA 55 HA ALA 55 2.710 3.319 3.319 39 1HB ALA 55 3HB ALA 55 0.039 2.299 2.299 40 2HB ALA 55 2HB ALA 55 1.601 1.538 1.538 41 3HB ALA 55 1HB ALA 55 0.968 1.626 1.626 42 H GLY 56 H GLY 56 -0.038 4.635 4.635 43 1HA GLY 56 2HA GLY 56 1.232 4.775 4.775 44 2HA GLY 56 1HA GLY 56 -0.136 5.770 5.770 45 H VAL 57 H VAL 57 0.990 7.064 7.064 46 HA VAL 57 HA VAL 57 2.604 9.011 9.011 47 HB VAL 57 HB VAL 57 1.656 8.859 8.859 48 1HG1 VAL 57 2HG1 VAL 57 2.766 11.284 11.284 49 2HG1 VAL 57 1HG1 VAL 57 2.140 11.286 11.286 50 3HG1 VAL 57 3HG1 VAL 57 3.613 10.418 10.418 51 1HG2 VAL 57 1HG2 VAL 57 -0.196 9.034 9.034 52 2HG2 VAL 57 3HG2 VAL 57 -0.084 10.492 10.492 53 3HG2 VAL 57 2HG2 VAL 57 0.556 10.467 10.467 54 H GLU 58 H GLU 58 3.370 6.590 6.590 55 HA GLU 58 HA GLU 58 6.023 7.694 7.694 56 1HB GLU 58 2HB GLU 58 4.677 5.789 5.789 57 2HB GLU 58 1HB GLU 58 5.411 4.710 4.710 58 1HG GLU 58 2HG GLU 58 6.823 6.544 6.544 59 2HG GLU 58 1HG GLU 58 6.725 4.805 4.805 60 H ALA 59 H ALA 59 4.396 5.695 5.695 61 HA ALA 59 HA ALA 59 6.758 4.666 4.666 62 1HB ALA 59 1HB ALA 59 3.901 4.944 4.944 63 2HB ALA 59 3HB ALA 59 5.152 3.986 3.986 64 3HB ALA 59 2HB ALA 59 4.582 3.541 3.541 65 H ILE 60 H ILE 60 4.749 7.481 7.481 66 HA ILE 60 HA ILE 60 6.151 8.121 8.121 67 HB ILE 60 HB ILE 60 4.925 10.343 10.343 68 1HG1 ILE 60 2HG1 ILE 60 3.053 9.306 9.306 69 2HG1 ILE 60 1HG1 ILE 60 4.526 9.950 9.950 70 1HG2 ILE 60 1HG2 ILE 60 4.016 8.454 8.454 71 2HG2 ILE 60 3HG2 ILE 60 3.211 7.818 7.818 72 3HG2 ILE 60 2HG2 ILE 60 2.706 9.353 9.353 73 1HD1 ILE 60 3HD1 ILE 60 4.185 12.054 12.054 74 2HD1 ILE 60 2HD1 ILE 60 2.651 11.411 11.411 75 3HD1 ILE 60 1HD1 ILE 60 2.890 11.757 11.757 76 H ILE 61 H ILE 61 6.101 8.975 8.975 77 HA ILE 61 HA ILE 61 7.864 11.128 11.128 78 HB ILE 61 HB ILE 61 6.851 9.177 9.177 79 1HG1 ILE 61 2HG1 ILE 61 6.358 11.706 11.706 80 2HG1 ILE 61 1HG1 ILE 61 6.549 11.009 11.009 81 1HG2 ILE 61 2HG2 ILE 61 9.098 8.420 8.420 82 2HG2 ILE 61 1HG2 ILE 61 9.626 10.068 10.068 83 3HG2 ILE 61 3HG2 ILE 61 8.507 9.287 9.287 84 1HD1 ILE 61 1HD1 ILE 61 8.790 12.472 12.472 85 2HD1 ILE 61 3HD1 ILE 61 7.812 13.166 13.166 86 3HD1 ILE 61 2HD1 ILE 61 8.894 11.836 11.836 87 H ARG 62 H ARG 62 8.443 7.669 7.669 88 HA ARG 62 HA ARG 62 11.325 7.680 7.680 89 1HB ARG 62 2HB ARG 62 9.359 5.850 5.850 90 2HB ARG 62 1HB ARG 62 11.078 5.532 5.532 91 1HG ARG 62 2HG ARG 62 9.473 5.900 5.900 92 2HG ARG 62 1HG ARG 62 9.731 4.328 4.328 93 1HD ARG 62 2HD ARG 62 12.209 4.728 4.728 94 2HD ARG 62 1HD ARG 62 11.876 6.272 6.272 95 HE ARG 62 HE ARG 62 10.444 4.264 4.264 96 1HH1 ARG 62 1HH2 ARG 62 12.961 2.826 2.826 97 2HH1 ARG 62 2HH2 ARG 62 13.990 3.288 3.288 98 1HH2 ARG 62 2HH1 ARG 62 11.924 6.037 6.037 99 2HH2 ARG 62 1HH1 ARG 62 13.367 5.195 5.195 100 H ILE 63 H ILE 63 9.313 8.155 8.155 101 HA ILE 63 HA ILE 63 11.660 8.387 8.387 102 HB ILE 63 HB ILE 63 8.942 9.280 9.280 103 1HG1 ILE 63 2HG1 ILE 63 8.199 7.413 7.413 104 2HG1 ILE 63 1HG1 ILE 63 8.219 6.858 6.858 105 1HG2 ILE 63 3HG2 ILE 63 10.889 9.065 9.065 106 2HG2 ILE 63 2HG2 ILE 63 11.054 7.373 7.373 107 3HG2 ILE 63 1HG2 ILE 63 9.619 7.937 7.937 108 1HD1 ILE 63 3HD1 ILE 63 10.433 6.223 6.223 109 2HD1 ILE 63 2HD1 ILE 63 9.163 5.158 5.158 110 3HD1 ILE 63 1HD1 ILE 63 10.390 5.677 5.677 111 H LEU 64 H LEU 64 9.558 10.512 10.512 112 HA LEU 64 HA LEU 64 10.438 12.875 12.875 113 1HB LEU 64 2HB LEU 64 8.713 13.902 13.902 114 2HB LEU 64 1HB LEU 64 8.300 12.276 12.276 115 HG LEU 64 HG LEU 64 9.559 12.435 12.435 116 1HD1 LEU 64 2HD1 LEU 64 9.707 15.402 15.402 117 2HD1 LEU 64 1HD1 LEU 64 10.105 14.713 14.713 118 3HD1 LEU 64 3HD1 LEU 64 11.116 14.391 14.391 119 1HD2 LEU 64 3HD2 LEU 64 7.044 12.891 12.891 120 2HD2 LEU 64 2HD2 LEU 64 7.734 13.915 13.915 121 3HD2 LEU 64 1HD2 LEU 64 7.410 14.559 14.559 122 H GLN 65 H GLN 65 11.484 11.105 11.105 123 HA GLN 65 HA GLN 65 13.421 13.102 13.102 124 1HB GLN 65 2HB GLN 65 13.135 10.123 10.123 125 2HB GLN 65 1HB GLN 65 14.384 11.066 11.066 126 1HG GLN 65 2HG GLN 65 12.894 12.209 12.209 127 2HG GLN 65 1HG GLN 65 11.525 12.027 12.027 128 1HE2 GLN 65 2HE2 GLN 65 11.256 8.468 8.468 129 2HE2 GLN 65 1HE2 GLN 65 11.527 9.472 9.472 130 H GLN 66 H GLN 66 13.467 10.084 10.084 131 HA GLN 66 HA GLN 66 16.225 10.156 10.156 132 1HB GLN 66 2HB GLN 66 13.675 9.009 9.009 133 2HB GLN 66 1HB GLN 66 15.168 8.723 8.723 134 1HG GLN 66 2HG GLN 66 16.119 7.637 7.637 135 2HG GLN 66 1HG GLN 66 14.650 7.992 7.992 136 1HE2 GLN 66 2HE2 GLN 66 13.031 5.095 5.095 137 2HE2 GLN 66 1HE2 GLN 66 12.958 6.445 6.445 138 H LEU 67 H LEU 67 13.501 11.360 11.360 139 HA LEU 67 HA LEU 67 15.230 12.517 12.517 140 1HB LEU 67 2HB LEU 67 12.328 13.218 13.218 141 2HB LEU 67 1HB LEU 67 13.107 13.612 13.612 142 HG LEU 67 HG LEU 67 12.793 10.735 10.735 143 1HD1 LEU 67 2HD1 LEU 67 11.066 12.304 12.304 144 2HD1 LEU 67 1HD1 LEU 67 10.877 10.597 10.597 145 3HD1 LEU 67 3HD1 LEU 67 10.533 11.778 11.778 146 1HD2 LEU 67 2HD2 LEU 67 14.577 11.072 11.072 147 2HD2 LEU 67 1HD2 LEU 67 13.254 10.131 10.131 148 3HD2 LEU 67 3HD2 LEU 67 13.410 11.828 11.828 149 H LEU 68 H LEU 68 14.095 13.689 13.689 150 HA LEU 68 HA LEU 68 14.683 16.450 16.450 151 1HB LEU 68 2HB LEU 68 13.148 15.920 15.920 152 2HB LEU 68 1HB LEU 68 14.280 14.771 14.771 153 HG LEU 68 HG LEU 68 15.794 16.503 16.503 154 1HD1 LEU 68 2HD1 LEU 68 13.646 18.456 18.456 155 2HD1 LEU 68 1HD1 LEU 68 15.095 18.954 18.954 156 3HD1 LEU 68 3HD1 LEU 68 15.232 18.212 18.212 157 1HD2 LEU 68 2HD2 LEU 68 12.981 17.026 17.026 158 2HD2 LEU 68 1HD2 LEU 68 14.146 15.888 15.888 159 3HD2 LEU 68 3HD2 LEU 68 14.448 17.610 17.610 160 H PHE 69 H PHE 69 16.506 13.593 13.593 161 HA PHE 69 HA PHE 69 18.898 15.123 15.123 162 1HB PHE 69 2HB PHE 69 18.838 13.021 13.021 163 2HB PHE 69 1HB PHE 69 17.986 12.247 12.247 164 HD1 PHE 69 HD2 PHE 69 21.413 13.536 13.536 165 HD2 PHE 69 HD1 PHE 69 19.037 10.778 10.778 166 HE1 PHE 69 HE2 PHE 69 23.428 12.371 12.371 167 HE2 PHE 69 HE1 PHE 69 21.034 9.634 9.634 168 HZ PHE 69 HZ PHE 69 23.267 10.421 10.421 169 H ILE 70 H ILE 70 17.777 13.152 13.152 170 HA ILE 70 HA ILE 70 19.990 13.433 13.433 171 HB ILE 70 HB ILE 70 17.014 13.019 13.019 172 1HG1 ILE 70 2HG1 ILE 70 19.212 10.890 10.890 173 2HG1 ILE 70 1HG1 ILE 70 18.495 11.409 11.409 174 1HG2 ILE 70 3HG2 ILE 70 18.293 13.670 13.670 175 2HG2 ILE 70 2HG2 ILE 70 19.451 12.391 12.391 176 3HG2 ILE 70 1HG2 ILE 70 17.790 11.997 11.997 177 1HD1 ILE 70 1HD1 ILE 70 16.914 10.280 10.280 178 2HD1 ILE 70 3HD1 ILE 70 17.363 9.426 9.426 179 3HD1 ILE 70 2HD1 ILE 70 16.275 10.784 10.784 180 H HIS 71 H HIS 71 17.107 15.509 15.509 181 HA HIS 71 HA HIS 71 17.667 17.223 17.223 182 1HB HIS 71 2HB HIS 71 15.937 18.508 18.508 183 2HB HIS 71 1HB HIS 71 15.626 17.157 17.157 184 HD1 HIS 71 HD1 HIS 71 15.315 20.442 20.442 185 HD2 HIS 71 HD2 HIS 71 17.827 17.786 17.786 186 HE1 HIS 71 HE1 HIS 71 15.970 21.404 21.404 187 H PHE 72 H PHE 72 19.360 16.863 16.863 188 HA PHE 72 HA PHE 72 20.665 19.502 19.502 189 1HB PHE 72 2HB PHE 72 20.110 18.436 18.436 190 2HB PHE 72 1HB PHE 72 21.235 17.150 17.150 191 HD1 PHE 72 HD2 PHE 72 21.098 20.892 20.892 192 HD2 PHE 72 HD1 PHE 72 23.514 17.394 17.394 193 HE1 PHE 72 HE2 PHE 72 22.957 22.251 22.251 194 HE2 PHE 72 HE1 PHE 72 25.369 18.760 18.760 195 HZ PHE 72 HZ PHE 72 25.095 21.188 21.188 196 H ARG 73 H ARG 73 21.130 16.332 16.332 197 HA ARG 73 HA ARG 73 24.010 16.632 16.632 198 1HB ARG 73 2HB ARG 73 21.933 14.411 14.411 199 2HB ARG 73 1HB ARG 73 23.638 14.160 14.160 200 1HG ARG 73 2HG ARG 73 23.621 15.620 15.620 201 2HG ARG 73 1HG ARG 73 22.200 14.647 14.647 202 1HD ARG 73 2HD ARG 73 23.450 12.590 12.590 203 2HD ARG 73 1HD ARG 73 24.828 13.352 13.352 204 HE ARG 73 HE ARG 73 24.107 14.013 14.013 205 1HH1 ARG 73 2HH1 ARG 73 26.298 15.527 15.527 206 2HH1 ARG 73 1HH1 ARG 73 27.706 14.568 14.568 207 1HH2 ARG 73 1HH2 ARG 73 25.810 11.629 11.629 208 2HH2 ARG 73 2HH2 ARG 73 27.416 12.268 12.268 209 H ILE 74 H ILE 74 20.969 16.722 16.722 210 HA ILE 74 HA ILE 74 21.901 16.873 16.873 211 HB ILE 74 HB ILE 74 19.236 17.126 17.126 212 1HG1 ILE 74 2HG1 ILE 74 20.140 15.241 15.241 213 2HG1 ILE 74 1HG1 ILE 74 20.037 14.873 14.873 214 1HG2 ILE 74 3HG2 ILE 74 19.187 18.895 18.895 215 2HG2 ILE 74 2HG2 ILE 74 19.580 17.714 17.714 216 3HG2 ILE 74 1HG2 ILE 74 18.046 17.628 17.628 217 1HD1 ILE 74 2HD1 ILE 74 17.544 15.297 15.297 218 2HD1 ILE 74 1HD1 ILE 74 17.668 15.599 15.599 219 3HD1 ILE 74 3HD1 ILE 74 18.042 14.016 14.016 220 H GLY 75 H GLY 75 20.295 18.845 18.845 221 1HA GLY 75 2HA GLY 75 20.390 21.385 21.385 222 2HA GLY 75 1HA GLY 75 20.587 21.038 21.038 223 H CYS 76 H CYS 76 22.967 20.429 20.429 224 HA CYS 76 HA CYS 76 24.625 22.623 22.623 225 1HB CYS 76 2HB CYS 76 25.401 19.777 19.777 226 2HB CYS 76 1HB CYS 76 26.505 21.126 21.126 227 HG CYS 76 HG CYS 76 25.399 21.923 21.923 228 H ARG 77 H ARG 77 24.718 19.481 19.481 229 HA ARG 77 HA ARG 77 26.870 20.110 20.110 230 1HB ARG 77 2HB ARG 77 24.745 18.003 18.003 231 2HB ARG 77 1HB ARG 77 25.678 18.077 18.077 232 1HG ARG 77 2HG ARG 77 26.723 16.545 16.545 233 2HG ARG 77 1HG ARG 77 27.770 17.905 17.905 234 1HD ARG 77 2HD ARG 77 27.028 19.013 19.013 235 2HD ARG 77 1HD ARG 77 26.063 17.593 17.593 236 HE ARG 77 HE ARG 77 28.132 16.336 16.336 237 1HH1 ARG 77 1HH2 ARG 77 30.310 17.123 17.123 238 2HH1 ARG 77 2HH2 ARG 77 31.115 18.333 18.333 239 1HH2 ARG 77 2HH1 ARG 77 28.326 19.032 19.032 240 2HH2 ARG 77 1HH1 ARG 77 29.978 19.449 19.449 241 H HIS 78 H HIS 78 23.464 20.696 20.696 242 HA HIS 78 HA HIS 78 23.189 21.043 21.043 243 1HB HIS 78 2HB HIS 78 21.387 21.184 21.184 244 2HB HIS 78 1HB HIS 78 21.792 22.889 22.889 245 HD1 HIS 78 HD1 HIS 78 19.266 23.182 23.182 246 HD2 HIS 78 HD2 HIS 78 21.928 21.354 21.354 247 HE1 HIS 78 HE1 HIS 78 18.286 23.201 23.201 248 H SER 79 H SER 79 24.791 22.928 22.928 249 HA SER 79 HA SER 79 25.562 24.929 24.929 250 1HB SER 79 2HB SER 79 23.838 25.969 25.969 251 2HB SER 79 1HB SER 79 24.727 25.495 25.495 252 HG SER 79 HG SER 79 26.549 26.711 26.711 253 H ARG 80 H ARG 80 26.725 22.482 22.482 254 HA ARG 80 HA ARG 80 28.650 21.649 21.649 255 1HB ARG 80 2HB ARG 80 30.694 22.628 22.628 256 2HB ARG 80 1HB ARG 80 29.418 21.987 21.987 257 1HG ARG 80 2HG ARG 80 28.565 24.272 24.272 258 2HG ARG 80 1HG ARG 80 29.822 24.945 24.945 259 1HD ARG 80 2HD ARG 80 31.565 24.109 24.109 260 2HD ARG 80 1HD ARG 80 30.378 23.214 23.214 261 HE ARG 80 HE ARG 80 30.219 25.186 25.186 262 1HH1 ARG 80 2HH1 ARG 80 28.266 26.581 26.581 263 2HH1 ARG 80 1HH1 ARG 80 29.013 27.985 27.985 264 1HH2 ARG 80 1HH2 ARG 80 32.228 26.592 26.592 265 2HH2 ARG 80 2HH2 ARG 80 31.331 27.983 27.983 266 H ILE 81 H ILE 81 27.487 23.313 23.313 267 HA ILE 81 HA ILE 81 29.212 25.359 25.359 268 HB ILE 81 HB ILE 81 27.096 23.667 23.667 269 1HG1 ILE 81 2HG1 ILE 81 26.094 24.732 24.732 270 2HG1 ILE 81 1HG1 ILE 81 25.489 25.497 25.497 271 1HG2 ILE 81 1HG2 ILE 81 28.206 26.420 26.420 272 2HG2 ILE 81 3HG2 ILE 81 26.876 25.629 25.629 273 3HG2 ILE 81 2HG2 ILE 81 28.486 24.937 24.937 274 1HD1 ILE 81 2HD1 ILE 81 27.716 26.643 26.643 275 2HD1 ILE 81 1HD1 ILE 81 26.058 27.195 27.195 276 3HD1 ILE 81 3HD1 ILE 81 27.066 27.406 27.406 277 H GLY 82 H GLY 82 31.197 24.334 24.334 278 1HA GLY 82 2HA GLY 82 33.058 23.511 23.511 279 2HA GLY 82 1HA GLY 82 31.900 22.741 22.741 280 1HN NH2 83 1HT GLY 82 31.497 22.436 22.436 281 2HN NH2 83 2HT GLY 82 31.926 20.791 20.791 Start of MODEL 5 1 1H ACE 50 1HA ACE 50 0.114 2.407 2.407 2 2H ACE 50 2HA ACE 50 0.436 0.943 0.943 3 3H ACE 50 3HA ACE 50 -0.662 0.888 0.888 4 H TYR 50 H TYR 50 -1.407 0.023 0.023 5 HA TYR 50 HA TYR 50 -3.065 0.204 0.204 6 1HB TYR 50 2HB TYR 50 -4.246 0.622 0.622 7 2HB TYR 50 1HB TYR 50 -4.554 2.190 2.190 8 HD1 TYR 50 HD1 TYR 50 -5.870 2.334 2.334 9 HD2 TYR 50 HD2 TYR 50 -5.494 -1.321 -1.321 10 HE1 TYR 50 HE1 TYR 50 -7.755 1.393 1.393 11 HE2 TYR 50 HE2 TYR 50 -7.384 -2.246 -2.246 12 HH TYR 50 HH TYR 50 -9.398 -1.364 -1.364 13 H GLY 51 H GLY 51 -0.868 2.248 2.248 14 1HA GLY 51 2HA GLY 51 -1.939 4.756 4.756 15 2HA GLY 51 1HA GLY 51 -0.249 4.261 4.261 16 H ASP 52 H ASP 52 -3.197 2.960 2.960 17 HA ASP 52 HA ASP 52 -2.100 1.974 1.974 18 1HB ASP 52 2HB ASP 52 -4.714 3.514 3.514 19 2HB ASP 52 1HB ASP 52 -4.298 2.667 2.667 20 H THR 53 H THR 53 -3.362 5.300 5.300 21 HA THR 53 HA THR 53 -2.359 6.160 6.160 22 HB THR 53 HB THR 53 -2.777 7.932 7.932 23 HG1 THR 53 HG1 THR 53 -4.835 7.395 7.395 24 1HG2 THR 53 2HG2 THR 53 -3.420 8.339 8.339 25 2HG2 THR 53 1HG2 THR 53 -3.628 9.524 9.524 26 3HG2 THR 53 3HG2 THR 53 -2.015 9.058 9.058 27 H TRP 54 H TRP 54 -0.679 5.907 5.907 28 HA TRP 54 HA TRP 54 1.511 7.645 7.645 29 1HB TRP 54 2HB TRP 54 1.237 5.367 5.367 30 2HB TRP 54 1HB TRP 54 2.837 5.958 5.958 31 HD1 TRP 54 HD1 TRP 54 0.104 6.763 6.763 32 HE1 TRP 54 HE1 TRP 54 0.366 9.081 9.081 33 HE3 TRP 54 HE3 TRP 54 3.561 8.351 8.351 34 HZ2 TRP 54 HZ2 TRP 54 1.900 11.333 11.333 35 HZ3 TRP 54 HZ3 TRP 54 4.485 10.671 10.671 36 HH2 TRP 54 HH2 TRP 54 3.638 12.152 12.152 37 H ALA 55 H ALA 55 1.071 4.230 4.230 38 HA ALA 55 HA ALA 55 3.490 3.486 3.486 39 1HB ALA 55 1HB ALA 55 1.870 1.941 1.941 40 2HB ALA 55 3HB ALA 55 0.724 2.312 2.312 41 3HB ALA 55 2HB ALA 55 2.240 1.488 1.488 42 H GLY 56 H GLY 56 0.395 4.445 4.445 43 1HA GLY 56 2HA GLY 56 1.149 4.142 4.142 44 2HA GLY 56 1HA GLY 56 -0.168 5.160 5.160 45 H VAL 57 H VAL 57 1.385 6.857 6.857 46 HA VAL 57 HA VAL 57 2.448 8.629 8.629 47 HB VAL 57 HB VAL 57 2.101 8.963 8.963 48 1HG1 VAL 57 1HG1 VAL 57 2.815 11.091 11.091 49 2HG1 VAL 57 3HG1 VAL 57 2.452 11.396 11.396 50 3HG1 VAL 57 2HG1 VAL 57 3.894 10.506 10.506 51 1HG2 VAL 57 3HG2 VAL 57 -0.006 8.762 8.762 52 2HG2 VAL 57 2HG2 VAL 57 0.156 10.376 10.376 53 3HG2 VAL 57 1HG2 VAL 57 0.523 10.068 10.068 54 H GLU 58 H GLU 58 3.946 6.762 6.762 55 HA GLU 58 HA GLU 58 6.494 8.140 8.140 56 1HB GLU 58 2HB GLU 58 5.322 6.005 6.005 57 2HB GLU 58 1HB GLU 58 6.687 5.275 5.275 58 1HG GLU 58 2HG GLU 58 7.290 6.099 6.099 59 2HG GLU 58 1HG GLU 58 8.187 7.001 7.001 60 H ALA 59 H ALA 59 4.826 5.799 5.799 61 HA ALA 59 HA ALA 59 6.949 4.725 4.725 62 1HB ALA 59 1HB ALA 59 4.876 3.456 3.456 63 2HB ALA 59 3HB ALA 59 3.913 4.650 4.650 64 3HB ALA 59 2HB ALA 59 5.038 3.645 3.645 65 H ILE 60 H ILE 60 4.415 7.175 7.175 66 HA ILE 60 HA ILE 60 5.338 7.660 7.660 67 HB ILE 60 HB ILE 60 3.865 9.775 9.775 68 1HG1 ILE 60 2HG1 ILE 60 2.445 8.647 8.647 69 2HG1 ILE 60 1HG1 ILE 60 3.913 9.549 9.549 70 1HG2 ILE 60 3HG2 ILE 60 3.057 7.696 7.696 71 2HG2 ILE 60 2HG2 ILE 60 2.559 7.071 7.071 72 3HG2 ILE 60 1HG2 ILE 60 1.747 8.468 8.468 73 1HD1 ILE 60 3HD1 ILE 60 3.077 11.463 11.463 74 2HD1 ILE 60 2HD1 ILE 60 1.575 10.588 10.588 75 3HD1 ILE 60 1HD1 ILE 60 2.011 11.083 11.083 76 H ILE 61 H ILE 61 5.818 8.827 8.827 77 HA ILE 61 HA ILE 61 7.151 11.172 11.172 78 HB ILE 61 HB ILE 61 6.896 9.437 9.437 79 1HG1 ILE 61 2HG1 ILE 61 5.358 11.320 11.320 80 2HG1 ILE 61 1HG1 ILE 61 6.183 11.460 11.460 81 1HG2 ILE 61 2HG2 ILE 61 9.242 11.265 11.265 82 2HG2 ILE 61 1HG2 ILE 61 8.461 10.502 10.502 83 3HG2 ILE 61 3HG2 ILE 61 9.200 9.515 9.515 84 1HD1 ILE 61 1HD1 ILE 61 7.003 12.952 12.952 85 2HD1 ILE 61 3HD1 ILE 61 6.157 13.648 13.648 86 3HD1 ILE 61 2HD1 ILE 61 7.799 13.070 13.070 87 H ARG 62 H ARG 62 8.082 7.901 7.901 88 HA ARG 62 HA ARG 62 10.911 8.255 8.255 89 1HB ARG 62 2HB ARG 62 9.038 6.015 6.015 90 2HB ARG 62 1HB ARG 62 10.625 5.852 5.852 91 1HG ARG 62 2HG ARG 62 10.195 6.503 6.503 92 2HG ARG 62 1HG ARG 62 10.346 4.861 4.861 93 1HD ARG 62 2HD ARG 62 12.591 5.330 5.330 94 2HD ARG 62 1HD ARG 62 12.471 7.034 7.034 95 HE ARG 62 HE ARG 62 12.611 4.806 4.806 96 1HH1 ARG 62 1HH2 ARG 62 11.351 7.437 7.437 97 2HH1 ARG 62 2HH2 ARG 62 12.689 8.249 8.249 98 1HH2 ARG 62 2HH1 ARG 62 15.033 6.090 6.090 99 2HH2 ARG 62 1HH1 ARG 62 14.837 7.459 7.459 100 H ILE 63 H ILE 63 8.884 7.523 7.523 101 HA ILE 63 HA ILE 63 11.035 7.843 7.843 102 HB ILE 63 HB ILE 63 8.956 8.121 8.121 103 1HG1 ILE 63 2HG1 ILE 63 6.970 6.754 6.754 104 2HG1 ILE 63 1HG1 ILE 63 7.533 7.067 7.067 105 1HG2 ILE 63 1HG2 ILE 63 9.628 5.548 5.548 106 2HG2 ILE 63 3HG2 ILE 63 8.796 5.633 5.633 107 3HG2 ILE 63 2HG2 ILE 63 10.446 6.202 6.202 108 1HD1 ILE 63 2HD1 ILE 63 7.408 9.518 9.518 109 2HD1 ILE 63 1HD1 ILE 63 6.758 9.148 9.148 110 3HD1 ILE 63 3HD1 ILE 63 5.863 8.726 8.726 111 H LEU 64 H LEU 64 8.766 10.144 10.144 112 HA LEU 64 HA LEU 64 9.401 12.266 12.266 113 1HB LEU 64 2HB LEU 64 7.238 12.050 12.050 114 2HB LEU 64 1HB LEU 64 8.102 11.936 11.936 115 HG LEU 64 HG LEU 64 8.865 14.151 14.151 116 1HD1 LEU 64 1HD1 LEU 64 7.276 14.273 14.273 117 2HD1 LEU 64 3HD1 LEU 64 8.001 15.669 15.669 118 3HD1 LEU 64 2HD1 LEU 64 9.026 14.404 14.404 119 1HD2 LEU 64 1HD2 LEU 64 5.859 13.906 13.906 120 2HD2 LEU 64 3HD2 LEU 64 6.656 13.765 13.765 121 3HD2 LEU 64 2HD2 LEU 64 6.623 15.312 15.312 122 H GLN 65 H GLN 65 10.695 11.080 11.080 123 HA GLN 65 HA GLN 65 12.378 13.499 13.499 124 1HB GLN 65 2HB GLN 65 12.002 10.948 10.948 125 2HB GLN 65 1HB GLN 65 13.605 11.641 11.641 126 1HG GLN 65 2HG GLN 65 12.424 12.644 12.644 127 2HG GLN 65 1HG GLN 65 12.506 13.878 13.878 128 1HE2 GLN 65 2HE2 GLN 65 8.847 13.306 13.306 129 2HE2 GLN 65 1HE2 GLN 65 10.200 13.058 13.058 130 H GLN 66 H GLN 66 12.745 10.155 10.155 131 HA GLN 66 HA GLN 66 15.411 10.044 10.044 132 1HB GLN 66 2HB GLN 66 12.922 8.786 8.786 133 2HB GLN 66 1HB GLN 66 14.505 8.303 8.303 134 1HG GLN 66 2HG GLN 66 15.064 7.296 7.296 135 2HG GLN 66 1HG GLN 66 13.725 8.080 8.080 136 1HE2 GLN 66 2HE2 GLN 66 12.228 5.501 5.501 137 2HE2 GLN 66 1HE2 GLN 66 13.136 6.832 6.832 138 H LEU 67 H LEU 67 12.706 11.064 11.064 139 HA LEU 67 HA LEU 67 14.453 11.667 11.667 140 1HB LEU 67 2HB LEU 67 12.340 12.139 12.139 141 2HB LEU 67 1HB LEU 67 12.067 10.757 10.757 142 HG LEU 67 HG LEU 67 11.160 12.428 12.428 143 1HD1 LEU 67 1HD1 LEU 67 10.818 14.085 14.085 144 2HD1 LEU 67 3HD1 LEU 67 10.077 14.439 14.439 145 3HD1 LEU 67 2HD1 LEU 67 11.809 14.562 14.562 146 1HD2 LEU 67 1HD2 LEU 67 9.632 11.862 11.862 147 2HD2 LEU 67 3HD2 LEU 67 9.743 10.771 10.771 148 3HD2 LEU 67 2HD2 LEU 67 8.873 12.281 12.281 149 H LEU 68 H LEU 68 13.009 13.428 13.428 150 HA LEU 68 HA LEU 68 13.608 15.993 15.993 151 1HB LEU 68 2HB LEU 68 11.970 15.850 15.850 152 2HB LEU 68 1HB LEU 68 13.084 14.938 14.938 153 HG LEU 68 HG LEU 68 14.557 16.778 16.778 154 1HD1 LEU 68 2HD1 LEU 68 12.432 18.385 18.385 155 2HD1 LEU 68 1HD1 LEU 68 13.832 19.106 19.106 156 3HD1 LEU 68 3HD1 LEU 68 14.059 18.037 18.037 157 1HD2 LEU 68 3HD2 LEU 68 11.692 17.468 17.468 158 2HD2 LEU 68 2HD2 LEU 68 12.848 16.537 16.537 159 3HD2 LEU 68 1HD2 LEU 68 13.119 18.248 18.248 160 H PHE 69 H PHE 69 15.393 13.367 13.367 161 HA PHE 69 HA PHE 69 17.629 14.909 14.909 162 1HB PHE 69 2HB PHE 69 17.515 12.077 12.077 163 2HB PHE 69 1HB PHE 69 18.919 12.725 12.725 164 HD1 PHE 69 HD1 PHE 69 16.493 14.145 14.145 165 HD2 PHE 69 HD2 PHE 69 17.946 10.273 10.273 166 HE1 PHE 69 HE1 PHE 69 15.652 13.263 13.263 167 HE2 PHE 69 HE2 PHE 69 17.089 9.391 9.391 168 HZ PHE 69 HZ PHE 69 15.935 10.883 10.883 169 H ILE 70 H ILE 70 16.642 13.872 13.872 170 HA ILE 70 HA ILE 70 19.114 14.141 14.141 171 HB ILE 70 HB ILE 70 16.333 14.800 14.800 172 1HG1 ILE 70 2HG1 ILE 70 16.048 12.656 12.656 173 2HG1 ILE 70 1HG1 ILE 70 16.335 12.289 12.289 174 1HG2 ILE 70 1HG2 ILE 70 18.246 15.279 15.279 175 2HG2 ILE 70 3HG2 ILE 70 18.814 13.631 13.631 176 3HG2 ILE 70 2HG2 ILE 70 17.273 13.948 13.948 177 1HD1 ILE 70 3HD1 ILE 70 18.741 11.776 11.776 178 2HD1 ILE 70 2HD1 ILE 70 18.359 12.112 12.112 179 3HD1 ILE 70 1HD1 ILE 70 17.586 10.775 10.775 180 H HIS 71 H HIS 71 16.789 16.678 16.678 181 HA HIS 71 HA HIS 71 18.008 18.725 18.725 182 1HB HIS 71 2HB HIS 71 16.568 20.185 20.185 183 2HB HIS 71 1HB HIS 71 15.790 18.701 18.701 184 HD1 HIS 71 HD1 HIS 71 16.232 21.592 21.592 185 HD2 HIS 71 HD2 HIS 71 17.676 17.821 17.821 186 HE1 HIS 71 HE1 HIS 71 16.776 21.527 21.527 187 H PHE 72 H PHE 72 19.020 17.095 17.095 188 HA PHE 72 HA PHE 72 21.085 19.098 19.098 189 1HB PHE 72 2HB PHE 72 19.621 17.444 17.444 190 2HB PHE 72 1HB PHE 72 20.999 16.408 16.408 191 HD1 PHE 72 HD1 PHE 72 23.273 17.138 17.138 192 HD2 PHE 72 HD2 PHE 72 19.832 19.545 19.545 193 HE1 PHE 72 HE1 PHE 72 24.534 18.449 18.449 194 HE2 PHE 72 HE2 PHE 72 21.095 20.842 20.842 195 HZ PHE 72 HZ PHE 72 23.451 20.302 20.302 196 H ARG 73 H ARG 73 20.731 16.380 16.380 197 HA ARG 73 HA ARG 73 23.675 15.919 15.919 198 1HB ARG 73 2HB ARG 73 21.298 14.439 14.439 199 2HB ARG 73 1HB ARG 73 22.978 13.912 13.912 200 1HG ARG 73 2HG ARG 73 22.951 14.357 14.357 201 2HG ARG 73 1HG ARG 73 21.238 14.352 14.352 202 1HD ARG 73 2HD ARG 73 21.060 12.091 12.091 203 2HD ARG 73 1HD ARG 73 22.704 11.989 11.989 204 HE ARG 73 HE ARG 73 22.191 12.433 12.433 205 1HH1 ARG 73 2HH1 ARG 73 24.148 11.077 11.077 206 2HH1 ARG 73 1HH1 ARG 73 24.758 9.809 9.809 207 1HH2 ARG 73 1HH2 ARG 73 22.725 10.584 10.584 208 2HH2 ARG 73 2HH2 ARG 73 23.971 9.544 9.544 209 H ILE 74 H ILE 74 21.205 17.528 17.528 210 HA ILE 74 HA ILE 74 22.586 17.977 17.977 211 HB ILE 74 HB ILE 74 19.713 18.289 18.289 212 1HG1 ILE 74 2HG1 ILE 74 21.069 16.892 16.892 213 2HG1 ILE 74 1HG1 ILE 74 20.337 16.161 16.161 214 1HG2 ILE 74 2HG2 ILE 74 20.244 20.464 20.464 215 2HG2 ILE 74 1HG2 ILE 74 20.776 19.550 19.550 216 3HG2 ILE 74 3HG2 ILE 74 19.093 19.513 19.513 217 1HD1 ILE 74 2HD1 ILE 74 18.086 17.021 17.021 218 2HD1 ILE 74 1HD1 ILE 74 18.853 17.677 17.677 219 3HD1 ILE 74 3HD1 ILE 74 18.835 15.949 15.949 220 H GLY 75 H GLY 75 20.894 19.916 19.916 221 1HA GLY 75 2HA GLY 75 21.981 22.414 22.414 222 2HA GLY 75 1HA GLY 75 21.230 22.096 22.096 223 H CYS 76 H CYS 76 22.719 20.765 20.765 224 HA CYS 76 HA CYS 76 25.006 22.308 22.308 225 1HB CYS 76 2HB CYS 76 23.881 20.672 20.672 226 2HB CYS 76 1HB CYS 76 24.609 19.373 19.373 227 HG CYS 76 HG CYS 76 26.070 21.138 21.138 228 H ARG 77 H ARG 77 24.730 19.501 19.501 229 HA ARG 77 HA ARG 77 27.615 19.237 19.237 230 1HB ARG 77 2HB ARG 77 25.836 17.412 17.412 231 2HB ARG 77 1HB ARG 77 25.470 18.139 18.139 232 1HG ARG 77 2HG ARG 77 27.646 17.691 17.691 233 2HG ARG 77 1HG ARG 77 28.314 17.327 17.327 234 1HD ARG 77 2HD ARG 77 26.182 15.657 15.657 235 2HD ARG 77 1HD ARG 77 27.888 15.233 15.233 236 HE ARG 77 HE ARG 77 26.098 15.541 15.541 237 1HH1 ARG 77 2HH1 ARG 77 29.246 15.201 15.201 238 2HH1 ARG 77 1HH1 ARG 77 29.413 13.593 13.593 239 1HH2 ARG 77 1HH2 ARG 77 25.941 13.022 13.022 240 2HH2 ARG 77 2HH2 ARG 77 27.451 12.311 12.311 241 H HIS 78 H HIS 78 25.097 20.977 20.977 242 HA HIS 78 HA HIS 78 26.037 21.483 21.483 243 1HB HIS 78 2HB HIS 78 24.040 22.604 22.604 244 2HB HIS 78 1HB HIS 78 24.996 23.520 23.520 245 HD1 HIS 78 HD1 HIS 78 26.301 25.521 25.521 246 HD2 HIS 78 HD2 HIS 78 24.202 23.415 23.415 247 HE1 HIS 78 HE1 HIS 78 26.262 26.867 26.867 248 H SER 79 H SER 79 27.211 23.005 23.005 249 HA SER 79 HA SER 79 29.759 23.240 23.240 250 1HB SER 79 2HB SER 79 30.113 23.694 23.694 251 2HB SER 79 1HB SER 79 29.272 25.241 25.241 252 HG SER 79 HG SER 79 31.790 24.753 24.753 253 H ARG 80 H ARG 80 29.912 24.457 24.457 254 HA ARG 80 HA ARG 80 29.231 27.194 27.194 255 1HB ARG 80 2HB ARG 80 26.834 26.207 26.207 256 2HB ARG 80 1HB ARG 80 27.288 25.320 25.320 257 1HG ARG 80 2HG ARG 80 27.888 27.536 27.536 258 2HG ARG 80 1HG ARG 80 27.364 28.368 28.368 259 1HD ARG 80 2HD ARG 80 25.523 28.493 28.493 260 2HD ARG 80 1HD ARG 80 25.056 27.239 27.239 261 HE ARG 80 HE ARG 80 25.997 25.605 25.605 262 1HH1 ARG 80 1HH2 ARG 80 26.826 26.651 26.651 263 2HH1 ARG 80 2HH2 ARG 80 25.474 27.149 27.149 264 1HH2 ARG 80 2HH1 ARG 80 23.307 27.123 27.123 265 2HH2 ARG 80 1HH1 ARG 80 23.390 27.432 27.432 266 H ILE 81 H ILE 81 31.510 26.455 26.455 267 HA ILE 81 HA ILE 81 31.687 25.727 25.727 268 HB ILE 81 HB ILE 81 33.967 24.736 24.736 269 1HG1 ILE 81 2HG1 ILE 81 32.994 25.067 25.067 270 2HG1 ILE 81 1HG1 ILE 81 34.307 25.969 25.969 271 1HG2 ILE 81 1HG2 ILE 81 31.982 23.276 23.276 272 2HG2 ILE 81 3HG2 ILE 81 31.568 23.455 23.455 273 3HG2 ILE 81 2HG2 ILE 81 33.035 22.614 22.614 274 1HD1 ILE 81 1HD1 ILE 81 35.551 23.829 23.829 275 2HD1 ILE 81 3HD1 ILE 81 34.257 22.944 22.944 276 3HD1 ILE 81 2HD1 ILE 81 35.207 24.103 24.103 277 H GLY 82 H GLY 82 33.232 26.911 26.911 278 1HA GLY 82 2HA GLY 82 34.649 28.727 28.727 279 2HA GLY 82 1HA GLY 82 35.016 28.851 28.851 280 1HN NH2 83 1HT GLY 82 32.893 29.727 29.727 281 2HN NH2 83 2HT GLY 82 32.176 31.085 31.085 Start of MODEL 6 1 1H ACE 50 1HA ACE 50 -7.144 -0.723 -0.723 2 2H ACE 50 2HA ACE 50 -7.657 -0.206 -0.206 3 3H ACE 50 3HA ACE 50 -6.844 0.932 0.932 4 H TYR 50 H TYR 50 -5.671 -2.284 -2.284 5 HA TYR 50 HA TYR 50 -3.541 -3.110 -3.110 6 1HB TYR 50 2HB TYR 50 -4.351 -1.877 -1.877 7 2HB TYR 50 1HB TYR 50 -3.070 -3.060 -3.060 8 HD1 TYR 50 HD1 TYR 50 -3.654 -5.348 -5.348 9 HD2 TYR 50 HD2 TYR 50 -6.655 -2.593 -2.593 10 HE1 TYR 50 HE1 TYR 50 -5.296 -7.150 -7.150 11 HE2 TYR 50 HE2 TYR 50 -8.296 -4.420 -4.420 12 HH TYR 50 HH TYR 50 -7.419 -7.711 -7.711 13 H GLY 51 H GLY 51 -3.418 -0.435 -0.435 14 1HA GLY 51 2HA GLY 51 -1.756 1.188 1.188 15 2HA GLY 51 1HA GLY 51 -0.626 0.091 0.091 16 H ASP 52 H ASP 52 -3.211 0.991 0.991 17 HA ASP 52 HA ASP 52 -1.886 2.010 2.010 18 1HB ASP 52 2HB ASP 52 -4.291 1.641 1.641 19 2HB ASP 52 1HB ASP 52 -4.569 2.924 2.924 20 H THR 53 H THR 53 -3.010 4.052 4.052 21 HA THR 53 HA THR 53 -2.073 6.467 6.467 22 HB THR 53 HB THR 53 -2.207 5.872 5.872 23 HG1 THR 53 HG1 THR 53 -4.576 6.465 6.465 24 1HG2 THR 53 1HG2 THR 53 -1.804 8.270 8.270 25 2HG2 THR 53 3HG2 THR 53 -3.336 8.157 8.157 26 3HG2 THR 53 2HG2 THR 53 -3.288 8.119 8.119 27 H TRP 54 H TRP 54 -0.355 4.040 4.040 28 HA TRP 54 HA TRP 54 1.974 5.837 5.837 29 1HB TRP 54 2HB TRP 54 1.316 3.081 3.081 30 2HB TRP 54 1HB TRP 54 3.018 3.441 3.441 31 HD1 TRP 54 HD1 TRP 54 0.161 4.312 4.312 32 HE1 TRP 54 HE1 TRP 54 0.927 5.892 5.892 33 HE3 TRP 54 HE3 TRP 54 4.683 5.375 5.375 34 HZ2 TRP 54 HZ2 TRP 54 3.160 7.388 7.388 35 HZ3 TRP 54 HZ3 TRP 54 6.165 6.938 6.938 36 HH2 TRP 54 HH2 TRP 54 5.394 7.943 7.943 37 H ALA 55 H ALA 55 1.317 2.736 2.736 38 HA ALA 55 HA ALA 55 3.759 2.650 2.650 39 1HB ALA 55 2HB ALA 55 2.255 0.698 0.698 40 2HB ALA 55 1HB ALA 55 1.042 1.493 1.493 41 3HB ALA 55 3HB ALA 55 2.577 1.008 1.008 42 H GLY 56 H GLY 56 0.539 3.675 3.675 43 1HA GLY 56 2HA GLY 56 1.055 4.511 4.511 44 2HA GLY 56 1HA GLY 56 -0.230 5.161 5.161 45 H VAL 57 H VAL 57 1.446 6.310 6.310 46 HA VAL 57 HA VAL 57 2.303 8.681 8.681 47 HB VAL 57 HB VAL 57 2.132 8.117 8.117 48 1HG1 VAL 57 3HG1 VAL 57 2.578 10.767 10.767 49 2HG1 VAL 57 2HG1 VAL 57 2.379 10.558 10.558 50 3HG1 VAL 57 1HG1 VAL 57 3.792 9.907 9.907 51 1HG2 VAL 57 2HG2 VAL 57 -0.067 8.161 8.161 52 2HG2 VAL 57 1HG2 VAL 57 0.080 9.533 9.533 53 3HG2 VAL 57 3HG2 VAL 57 0.319 9.745 9.745 54 H GLU 58 H GLU 58 3.786 6.241 6.241 55 HA GLU 58 HA GLU 58 6.361 7.543 7.543 56 1HB GLU 58 2HB GLU 58 5.338 4.676 4.676 57 2HB GLU 58 1HB GLU 58 7.064 4.934 4.934 58 1HG GLU 58 2HG GLU 58 5.247 6.456 6.456 59 2HG GLU 58 1HG GLU 58 5.921 4.887 4.887 60 H ALA 59 H ALA 59 4.526 5.652 5.652 61 HA ALA 59 HA ALA 59 6.586 5.076 5.076 62 1HB ALA 59 3HB ALA 59 4.515 3.722 3.722 63 2HB ALA 59 2HB ALA 59 3.550 5.116 5.116 64 3HB ALA 59 1HB ALA 59 4.691 4.420 4.420 65 H ILE 60 H ILE 60 4.222 7.681 7.681 66 HA ILE 60 HA ILE 60 5.027 8.787 8.787 67 HB ILE 60 HB ILE 60 3.609 10.786 10.786 68 1HG1 ILE 60 2HG1 ILE 60 2.240 9.287 9.287 69 2HG1 ILE 60 1HG1 ILE 60 3.778 9.967 9.967 70 1HG2 ILE 60 2HG2 ILE 60 2.691 8.959 8.959 71 2HG2 ILE 60 1HG2 ILE 60 2.257 8.054 8.054 72 3HG2 ILE 60 3HG2 ILE 60 1.449 9.572 9.572 73 1HD1 ILE 60 1HD1 ILE 60 1.490 11.519 11.519 74 2HD1 ILE 60 3HD1 ILE 60 2.001 11.576 11.576 75 3HD1 ILE 60 2HD1 ILE 60 3.059 12.194 12.194 76 H ILE 61 H ILE 61 5.665 9.171 9.171 77 HA ILE 61 HA ILE 61 7.119 11.578 11.578 78 HB ILE 61 HB ILE 61 6.377 9.841 9.841 79 1HG1 ILE 61 2HG1 ILE 61 7.152 12.743 12.743 80 2HG1 ILE 61 1HG1 ILE 61 5.540 12.069 12.069 81 1HG2 ILE 61 2HG2 ILE 61 9.213 10.792 10.792 82 2HG2 ILE 61 1HG2 ILE 61 8.198 10.105 10.105 83 3HG2 ILE 61 3HG2 ILE 61 8.643 9.127 9.127 84 1HD1 ILE 61 1HD1 ILE 61 5.856 11.268 11.268 85 2HD1 ILE 61 3HD1 ILE 61 7.462 11.980 11.980 86 3HD1 ILE 61 2HD1 ILE 61 6.053 13.006 13.006 87 H ARG 62 H ARG 62 7.896 8.202 8.202 88 HA ARG 62 HA ARG 62 10.690 8.243 8.243 89 1HB ARG 62 2HB ARG 62 8.760 6.450 6.450 90 2HB ARG 62 1HB ARG 62 10.450 6.225 6.225 91 1HG ARG 62 2HG ARG 62 9.513 6.289 6.289 92 2HG ARG 62 1HG ARG 62 9.423 4.813 4.813 93 1HD ARG 62 2HD ARG 62 11.919 5.050 5.050 94 2HD ARG 62 1HD ARG 62 11.905 6.468 6.468 95 HE ARG 62 HE ARG 62 10.618 4.400 4.400 96 1HH1 ARG 62 2HH1 ARG 62 12.820 2.939 2.939 97 2HH1 ARG 62 1HH1 ARG 62 14.113 2.957 2.957 98 1HH2 ARG 62 1HH2 ARG 62 12.539 5.419 5.419 99 2HH2 ARG 62 2HH2 ARG 62 13.943 4.416 4.416 100 H ILE 63 H ILE 63 8.993 8.260 8.260 101 HA ILE 63 HA ILE 63 11.416 8.963 8.963 102 HB ILE 63 HB ILE 63 9.612 9.170 9.170 103 1HG1 ILE 63 2HG1 ILE 63 7.645 7.617 7.617 104 2HG1 ILE 63 1HG1 ILE 63 7.951 7.695 7.695 105 1HG2 ILE 63 3HG2 ILE 63 11.275 7.379 7.379 106 2HG2 ILE 63 2HG2 ILE 63 10.277 6.542 6.542 107 3HG2 ILE 63 1HG2 ILE 63 9.731 6.700 6.700 108 1HD1 ILE 63 3HD1 ILE 63 7.292 10.068 10.068 109 2HD1 ILE 63 2HD1 ILE 63 6.205 9.276 9.276 110 3HD1 ILE 63 1HD1 ILE 63 7.579 10.155 10.155 111 H LEU 64 H LEU 64 8.775 10.908 10.908 112 HA LEU 64 HA LEU 64 9.441 13.135 13.135 113 1HB LEU 64 2HB LEU 64 7.184 12.805 12.805 114 2HB LEU 64 1HB LEU 64 7.890 12.625 12.625 115 HG LEU 64 HG LEU 64 8.596 14.869 14.869 116 1HD1 LEU 64 2HD1 LEU 64 7.256 15.070 15.070 117 2HD1 LEU 64 1HD1 LEU 64 7.868 16.450 16.450 118 3HD1 LEU 64 3HD1 LEU 64 8.981 15.240 15.240 119 1HD2 LEU 64 1HD2 LEU 64 6.308 14.336 14.336 120 2HD2 LEU 64 3HD2 LEU 64 6.304 15.932 15.932 121 3HD2 LEU 64 2HD2 LEU 64 5.665 14.559 14.559 122 H GLN 65 H GLN 65 10.635 11.766 11.766 123 HA GLN 65 HA GLN 65 12.176 14.251 14.251 124 1HB GLN 65 2HB GLN 65 11.651 11.652 11.652 125 2HB GLN 65 1HB GLN 65 13.097 12.554 12.554 126 1HG GLN 65 2HG GLN 65 11.002 13.143 13.143 127 2HG GLN 65 1HG GLN 65 11.868 14.493 14.493 128 1HE2 GLN 65 2HE2 GLN 65 8.177 13.628 13.628 129 2HE2 GLN 65 1HE2 GLN 65 9.036 12.370 12.370 130 H GLN 66 H GLN 66 12.732 10.815 10.815 131 HA GLN 66 HA GLN 66 15.524 11.074 11.074 132 1HB GLN 66 2HB GLN 66 13.434 9.126 9.126 133 2HB GLN 66 1HB GLN 66 15.144 8.857 8.857 134 1HG GLN 66 2HG GLN 66 15.540 8.811 8.811 135 2HG GLN 66 1HG GLN 66 13.851 9.163 9.163 136 1HE2 GLN 66 2HE2 GLN 66 12.917 5.800 5.800 137 2HE2 GLN 66 1HE2 GLN 66 12.484 7.411 7.411 138 H LEU 67 H LEU 67 12.918 11.571 11.571 139 HA LEU 67 HA LEU 67 14.907 11.881 11.881 140 1HB LEU 67 2HB LEU 67 11.942 12.480 12.480 141 2HB LEU 67 1HB LEU 67 12.981 12.410 12.410 142 HG LEU 67 HG LEU 67 12.533 10.060 10.060 143 1HD1 LEU 67 1HD1 LEU 67 10.503 10.634 10.634 144 2HD1 LEU 67 3HD1 LEU 67 11.466 10.564 10.564 145 3HD1 LEU 67 2HD1 LEU 67 11.184 9.104 9.104 146 1HD2 LEU 67 2HD2 LEU 67 13.941 10.164 10.164 147 2HD2 LEU 67 1HD2 LEU 67 14.749 9.953 9.953 148 3HD2 LEU 67 3HD2 LEU 67 13.679 8.715 8.715 149 H LEU 68 H LEU 68 13.124 13.959 13.959 150 HA LEU 68 HA LEU 68 13.653 16.384 16.384 151 1HB LEU 68 2HB LEU 68 11.858 16.321 16.321 152 2HB LEU 68 1HB LEU 68 12.939 15.635 15.635 153 HG LEU 68 HG LEU 68 14.193 17.610 17.610 154 1HD1 LEU 68 3HD1 LEU 68 12.119 18.843 18.843 155 2HD1 LEU 68 2HD1 LEU 68 13.330 19.783 19.783 156 3HD1 LEU 68 1HD1 LEU 68 13.829 18.623 18.623 157 1HD2 LEU 68 1HD2 LEU 68 12.272 17.335 17.335 158 2HD2 LEU 68 3HD2 LEU 68 12.423 19.039 19.039 159 3HD2 LEU 68 2HD2 LEU 68 11.183 18.065 18.065 160 H PHE 69 H PHE 69 15.417 14.137 14.137 161 HA PHE 69 HA PHE 69 17.476 16.025 16.025 162 1HB PHE 69 2HB PHE 69 17.519 12.982 12.982 163 2HB PHE 69 1HB PHE 69 18.832 13.874 13.874 164 HD1 PHE 69 HD1 PHE 69 16.109 15.581 15.581 165 HD2 PHE 69 HD2 PHE 69 17.932 11.728 11.728 166 HE1 PHE 69 HE1 PHE 69 15.110 15.186 15.186 167 HE2 PHE 69 HE2 PHE 69 16.934 11.340 11.340 168 HZ PHE 69 HZ PHE 69 15.517 13.066 13.066 169 H ILE 70 H ILE 70 17.071 13.724 13.724 170 HA ILE 70 HA ILE 70 19.535 13.949 13.949 171 HB ILE 70 HB ILE 70 16.882 13.719 13.719 172 1HG1 ILE 70 2HG1 ILE 70 16.691 12.265 12.265 173 2HG1 ILE 70 1HG1 ILE 70 17.015 11.239 11.239 174 1HG2 ILE 70 1HG2 ILE 70 19.613 12.405 12.405 175 2HG2 ILE 70 3HG2 ILE 70 18.189 12.175 12.175 176 3HG2 ILE 70 2HG2 ILE 70 18.965 13.744 13.744 177 1HD1 ILE 70 3HD1 ILE 70 19.412 11.096 11.096 178 2HD1 ILE 70 2HD1 ILE 70 18.935 12.105 12.105 179 3HD1 ILE 70 1HD1 ILE 70 18.222 10.530 10.530 180 H HIS 71 H HIS 71 16.770 16.079 16.079 181 HA HIS 71 HA HIS 71 17.676 17.692 17.692 182 1HB HIS 71 2HB HIS 71 15.531 18.323 18.323 183 2HB HIS 71 1HB HIS 71 15.898 18.125 18.125 184 HD1 HIS 71 HD1 HIS 71 15.506 20.764 20.764 185 HD2 HIS 71 HD2 HIS 71 17.663 20.117 20.117 186 HE1 HIS 71 HE1 HIS 71 16.255 22.968 22.968 187 H PHE 72 H PHE 72 18.536 17.786 17.786 188 HA PHE 72 HA PHE 72 20.193 20.135 20.135 189 1HB PHE 72 2HB PHE 72 19.226 19.166 19.166 190 2HB PHE 72 1HB PHE 72 20.321 17.813 17.813 191 HD1 PHE 72 HD2 PHE 72 20.359 21.561 21.561 192 HD2 PHE 72 HD1 PHE 72 22.518 17.930 17.930 193 HE1 PHE 72 HE2 PHE 72 22.180 22.808 22.808 194 HE2 PHE 72 HE1 PHE 72 24.327 19.178 19.178 195 HZ PHE 72 HZ PHE 72 24.161 21.621 21.621 196 H ARG 73 H ARG 73 20.687 16.912 16.912 197 HA ARG 73 HA ARG 73 23.613 16.995 16.995 198 1HB ARG 73 2HB ARG 73 21.675 14.901 14.901 199 2HB ARG 73 1HB ARG 73 23.327 14.614 14.614 200 1HG ARG 73 2HG ARG 73 22.342 15.741 15.741 201 2HG ARG 73 1HG ARG 73 20.856 15.252 15.252 202 1HD ARG 73 2HD ARG 73 23.177 13.357 13.357 203 2HD ARG 73 1HD ARG 73 21.610 13.374 13.374 204 HE ARG 73 HE ARG 73 20.600 12.608 12.608 205 1HH1 ARG 73 2HH1 ARG 73 22.472 13.190 13.190 206 2HH1 ARG 73 1HH1 ARG 73 23.372 11.732 11.732 207 1HH2 ARG 73 1HH2 ARG 73 22.326 10.453 10.453 208 2HH2 ARG 73 2HH2 ARG 73 23.288 10.097 10.097 209 H ILE 74 H ILE 74 20.977 16.923 16.923 210 HA ILE 74 HA ILE 74 22.385 17.022 17.022 211 HB ILE 74 HB ILE 74 19.587 17.687 17.687 212 1HG1 ILE 74 2HG1 ILE 74 20.567 15.756 15.756 213 2HG1 ILE 74 1HG1 ILE 74 20.325 15.368 15.368 214 1HG2 ILE 74 1HG2 ILE 74 20.445 18.235 18.235 215 2HG2 ILE 74 3HG2 ILE 74 18.799 18.330 18.330 216 3HG2 ILE 74 2HG2 ILE 74 20.010 19.465 19.465 217 1HD1 ILE 74 3HD1 ILE 74 17.897 15.906 15.906 218 2HD1 ILE 74 2HD1 ILE 74 18.124 16.301 16.301 219 3HD1 ILE 74 1HD1 ILE 74 18.383 14.666 14.666 220 H GLY 75 H GLY 75 21.014 19.631 19.631 221 1HA GLY 75 2HA GLY 75 22.056 21.795 21.795 222 2HA GLY 75 1HA GLY 75 21.584 21.902 21.902 223 H CYS 76 H CYS 76 23.313 20.472 20.472 224 HA CYS 76 HA CYS 76 25.679 22.043 22.043 225 1HB CYS 76 2HB CYS 76 24.801 20.833 20.833 226 2HB CYS 76 1HB CYS 76 25.152 19.308 19.308 227 HG CYS 76 HG CYS 76 27.553 19.491 19.491 228 H ARG 77 H ARG 77 25.086 18.957 18.957 229 HA ARG 77 HA ARG 77 27.889 18.558 18.558 230 1HB ARG 77 2HB ARG 77 26.152 16.768 16.768 231 2HB ARG 77 1HB ARG 77 25.456 17.008 17.008 232 1HG ARG 77 2HG ARG 77 27.495 16.245 16.245 233 2HG ARG 77 1HG ARG 77 28.338 16.160 16.160 234 1HD ARG 77 2HD ARG 77 26.637 14.473 14.473 235 2HD ARG 77 1HD ARG 77 25.872 14.513 14.513 236 HE ARG 77 HE ARG 77 28.756 13.875 13.875 237 1HH1 ARG 77 1HH2 ARG 77 28.077 12.808 12.808 238 2HH1 ARG 77 2HH2 ARG 77 27.354 11.260 11.260 239 1HH2 ARG 77 2HH1 ARG 77 26.686 11.961 11.961 240 2HH2 ARG 77 1HH1 ARG 77 26.517 10.752 10.752 241 H HIS 78 H HIS 78 25.008 19.774 19.774 242 HA HIS 78 HA HIS 78 25.328 19.541 19.541 243 1HB HIS 78 2HB HIS 78 24.141 21.554 21.554 244 2HB HIS 78 1HB HIS 78 24.896 22.384 22.384 245 HD1 HIS 78 HD1 HIS 78 21.781 21.864 21.864 246 HD2 HIS 78 HD2 HIS 78 24.233 19.995 19.995 247 HE1 HIS 78 HE1 HIS 78 20.371 20.981 20.981 248 H SER 79 H SER 79 27.279 21.820 21.820 249 HA SER 79 HA SER 79 29.201 23.032 23.032 250 1HB SER 79 2HB SER 79 29.578 20.513 20.513 251 2HB SER 79 1HB SER 79 30.858 21.663 21.663 252 HG SER 79 HG SER 79 29.344 19.966 19.966 253 H ARG 80 H ARG 80 27.017 23.908 23.908 254 HA ARG 80 HA ARG 80 26.352 25.240 25.240 255 1HB ARG 80 2HB ARG 80 29.343 25.635 25.635 256 2HB ARG 80 1HB ARG 80 28.092 26.652 26.652 257 1HG ARG 80 2HG ARG 80 28.798 27.852 27.852 258 2HG ARG 80 1HG ARG 80 27.343 27.070 27.070 259 1HD ARG 80 2HD ARG 80 28.541 25.485 25.485 260 2HD ARG 80 1HD ARG 80 30.045 25.736 25.736 261 HE ARG 80 HE ARG 80 29.203 27.191 27.191 262 1HH1 ARG 80 2HH1 ARG 80 31.345 27.137 27.137 263 2HH1 ARG 80 1HH1 ARG 80 31.890 28.775 28.775 264 1HH2 ARG 80 1HH2 ARG 80 29.469 29.530 29.530 265 2HH2 ARG 80 2HH2 ARG 80 30.788 30.161 30.161 266 H ILE 81 H ILE 81 25.773 22.977 22.977 267 HA ILE 81 HA ILE 81 27.403 22.599 22.599 268 HB ILE 81 HB ILE 81 24.739 21.278 21.278 269 1HG1 ILE 81 2HG1 ILE 81 27.636 20.374 20.374 270 2HG1 ILE 81 1HG1 ILE 81 26.493 20.821 20.821 271 1HG2 ILE 81 1HG2 ILE 81 25.301 21.146 21.146 272 2HG2 ILE 81 3HG2 ILE 81 26.872 20.464 20.464 273 3HG2 ILE 81 2HG2 ILE 81 25.404 19.570 19.570 274 1HD1 ILE 81 1HD1 ILE 81 25.033 18.892 18.892 275 2HD1 ILE 81 3HD1 ILE 81 26.203 18.395 18.395 276 3HD1 ILE 81 2HD1 ILE 81 26.640 18.382 18.382 277 H GLY 82 H GLY 82 26.850 23.468 23.468 278 1HA GLY 82 2HA GLY 82 24.257 24.276 24.276 279 2HA GLY 82 1HA GLY 82 25.170 25.688 25.688 280 1HN NH2 83 1HT GLY 82 24.860 25.976 25.976 281 2HN NH2 83 2HT GLY 82 26.180 25.442 25.442 Start of MODEL 7 1 1H ACE 50 1HA ACE 50 -5.836 -4.587 -4.587 2 2H ACE 50 2HA ACE 50 -4.457 -4.704 -4.704 3 3H ACE 50 3HA ACE 50 -5.473 -3.258 -3.258 4 H TYR 50 H TYR 50 -2.529 -3.901 -3.901 5 HA TYR 50 HA TYR 50 -2.458 -2.595 -2.595 6 1HB TYR 50 2HB TYR 50 -0.081 -3.492 -3.492 7 2HB TYR 50 1HB TYR 50 -1.285 -4.757 -4.757 8 HD1 TYR 50 HD2 TYR 50 1.356 -2.905 -2.905 9 HD2 TYR 50 HD1 TYR 50 -1.567 -5.991 -5.991 10 HE1 TYR 50 HE2 TYR 50 2.377 -3.663 -3.663 11 HE2 TYR 50 HE1 TYR 50 -0.538 -6.736 -6.736 12 HH TYR 50 HH TYR 50 1.690 -6.606 -6.606 13 H GLY 51 H GLY 51 -1.474 -2.210 -2.210 14 1HA GLY 51 2HA GLY 51 -0.078 0.358 0.358 15 2HA GLY 51 1HA GLY 51 0.276 -0.631 -0.631 16 H ASP 52 H ASP 52 -1.409 2.063 2.063 17 HA ASP 52 HA ASP 52 -2.983 2.056 2.056 18 1HB ASP 52 2HB ASP 52 -4.441 1.426 1.426 19 2HB ASP 52 1HB ASP 52 -4.046 2.974 2.974 20 H THR 53 H THR 53 -3.739 4.750 4.750 21 HA THR 53 HA THR 53 -2.482 6.616 6.616 22 HB THR 53 HB THR 53 -4.323 7.153 7.153 23 HG1 THR 53 HG1 THR 53 -2.517 8.847 8.847 24 1HG2 THR 53 2HG2 THR 53 -3.455 5.812 5.812 25 2HG2 THR 53 1HG2 THR 53 -2.169 6.992 6.992 26 3HG2 THR 53 3HG2 THR 53 -3.843 7.468 7.468 27 H TRP 54 H TRP 54 -1.087 5.209 5.209 28 HA TRP 54 HA TRP 54 1.239 6.938 6.938 29 1HB TRP 54 2HB TRP 54 2.198 5.567 5.567 30 2HB TRP 54 1HB TRP 54 0.497 5.705 5.705 31 HD1 TRP 54 HD1 TRP 54 -0.891 3.385 3.385 32 HE1 TRP 54 HE1 TRP 54 -0.241 0.948 0.948 33 HE3 TRP 54 HE3 TRP 54 3.817 4.011 4.011 34 HZ2 TRP 54 HZ2 TRP 54 1.929 -0.500 -0.500 35 HZ3 TRP 54 HZ3 TRP 54 5.209 1.996 1.996 36 HH2 TRP 54 HH2 TRP 54 4.255 -0.263 -0.263 37 H ALA 55 H ALA 55 0.672 3.634 3.634 38 HA ALA 55 HA ALA 55 3.388 3.262 3.262 39 1HB ALA 55 2HB ALA 55 0.834 1.953 1.953 40 2HB ALA 55 1HB ALA 55 2.470 1.370 1.370 41 3HB ALA 55 3HB ALA 55 1.790 1.338 1.338 42 H GLY 56 H GLY 56 0.483 4.421 4.421 43 1HA GLY 56 2HA GLY 56 1.381 4.836 4.836 44 2HA GLY 56 1HA GLY 56 0.054 5.718 5.718 45 H VAL 57 H VAL 57 1.334 7.049 7.049 46 HA VAL 57 HA VAL 57 2.674 9.114 9.114 47 HB VAL 57 HB VAL 57 1.217 9.417 9.417 48 1HG1 VAL 57 2HG1 VAL 57 2.526 7.903 7.903 49 2HG1 VAL 57 1HG1 VAL 57 3.930 8.939 8.939 50 3HG1 VAL 57 3HG1 VAL 57 2.478 9.523 9.523 51 1HG2 VAL 57 1HG2 VAL 57 3.836 10.946 10.946 52 2HG2 VAL 57 3HG2 VAL 57 2.323 11.308 11.308 53 3HG2 VAL 57 2HG2 VAL 57 2.458 11.506 11.506 54 H GLU 58 H GLU 58 3.703 6.606 6.606 55 HA GLU 58 HA GLU 58 6.443 7.536 7.536 56 1HB GLU 58 2HB GLU 58 5.332 5.936 5.936 57 2HB GLU 58 1HB GLU 58 5.180 4.745 4.745 58 1HG GLU 58 2HG GLU 58 7.776 5.733 5.733 59 2HG GLU 58 1HG GLU 58 6.967 4.220 4.220 60 H ALA 59 H ALA 59 4.556 5.842 5.842 61 HA ALA 59 HA ALA 59 6.712 4.758 4.758 62 1HB ALA 59 3HB ALA 59 3.701 4.979 4.979 63 2HB ALA 59 2HB ALA 59 4.822 4.058 4.058 64 3HB ALA 59 1HB ALA 59 4.521 3.580 3.580 65 H ILE 60 H ILE 60 4.375 7.433 7.433 66 HA ILE 60 HA ILE 60 5.512 8.232 8.232 67 HB ILE 60 HB ILE 60 4.260 10.420 10.420 68 1HG1 ILE 60 2HG1 ILE 60 2.774 9.280 9.280 69 2HG1 ILE 60 1HG1 ILE 60 4.335 9.975 9.975 70 1HG2 ILE 60 2HG2 ILE 60 2.639 7.860 7.860 71 2HG2 ILE 60 1HG2 ILE 60 1.986 9.391 9.391 72 3HG2 ILE 60 3HG2 ILE 60 3.163 8.535 8.535 73 1HD1 ILE 60 2HD1 ILE 60 3.665 12.082 12.082 74 2HD1 ILE 60 1HD1 ILE 60 2.076 11.375 11.375 75 3HD1 ILE 60 3HD1 ILE 60 2.614 11.711 11.711 76 H ILE 61 H ILE 61 6.028 8.794 8.794 77 HA ILE 61 HA ILE 61 7.622 11.041 11.041 78 HB ILE 61 HB ILE 61 7.140 9.030 9.030 79 1HG1 ILE 61 2HG1 ILE 61 7.315 12.083 12.083 80 2HG1 ILE 61 1HG1 ILE 61 5.851 11.186 11.186 81 1HG2 ILE 61 1HG2 ILE 61 9.654 10.601 10.601 82 2HG2 ILE 61 3HG2 ILE 61 8.792 9.696 9.696 83 3HG2 ILE 61 2HG2 ILE 61 9.435 8.852 8.852 84 1HD1 ILE 61 1HD1 ILE 61 5.975 10.109 10.109 85 2HD1 ILE 61 3HD1 ILE 61 7.423 11.034 11.034 86 3HD1 ILE 61 2HD1 ILE 61 5.896 11.857 11.857 87 H ARG 62 H ARG 62 8.087 7.729 7.729 88 HA ARG 62 HA ARG 62 10.966 7.675 7.675 89 1HB ARG 62 2HB ARG 62 8.983 5.750 5.750 90 2HB ARG 62 1HB ARG 62 9.458 5.660 5.660 91 1HG ARG 62 2HG ARG 62 10.721 4.038 4.038 92 2HG ARG 62 1HG ARG 62 11.827 5.283 5.283 93 1HD ARG 62 2HD ARG 62 11.885 6.339 6.339 94 2HD ARG 62 1HD ARG 62 10.513 5.395 5.395 95 HE ARG 62 HE ARG 62 13.290 4.504 4.504 96 1HH1 ARG 62 1HH2 ARG 62 11.786 2.506 2.506 97 2HH1 ARG 62 2HH2 ARG 62 11.235 1.392 1.392 98 1HH2 ARG 62 2HH1 ARG 62 11.817 3.700 3.700 99 2HH2 ARG 62 1HH1 ARG 62 11.246 2.107 2.107 100 H ILE 63 H ILE 63 8.929 8.425 8.425 101 HA ILE 63 HA ILE 63 11.421 8.350 8.350 102 HB ILE 63 HB ILE 63 9.579 8.910 8.910 103 1HG1 ILE 63 2HG1 ILE 63 7.450 7.606 7.606 104 2HG1 ILE 63 1HG1 ILE 63 7.859 7.564 7.564 105 1HG2 ILE 63 1HG2 ILE 63 9.936 6.148 6.148 106 2HG2 ILE 63 3HG2 ILE 63 9.342 6.463 6.463 107 3HG2 ILE 63 2HG2 ILE 63 10.983 6.895 6.895 108 1HD1 ILE 63 2HD1 ILE 63 7.399 10.073 10.073 109 2HD1 ILE 63 1HD1 ILE 63 6.300 9.400 9.400 110 3HD1 ILE 63 3HD1 ILE 63 7.821 10.083 10.083 111 H LEU 64 H LEU 64 9.220 10.483 10.483 112 HA LEU 64 HA LEU 64 9.845 12.837 12.837 113 1HB LEU 64 2HB LEU 64 7.647 12.366 12.366 114 2HB LEU 64 1HB LEU 64 8.371 12.106 12.106 115 HG LEU 64 HG LEU 64 9.038 14.383 14.383 116 1HD1 LEU 64 3HD1 LEU 64 7.564 14.696 14.696 117 2HD1 LEU 64 2HD1 LEU 64 8.151 16.038 16.038 118 3HD1 LEU 64 1HD1 LEU 64 9.289 14.914 14.914 119 1HD2 LEU 64 3HD2 LEU 64 6.779 13.713 13.713 120 2HD2 LEU 64 2HD2 LEU 64 6.702 15.346 15.346 121 3HD2 LEU 64 1HD2 LEU 64 6.066 14.016 14.016 122 H GLN 65 H GLN 65 10.724 11.609 11.609 123 HA GLN 65 HA GLN 65 12.402 13.933 13.933 124 1HB GLN 65 2HB GLN 65 11.836 11.288 11.288 125 2HB GLN 65 1HB GLN 65 13.317 12.090 12.090 126 1HG GLN 65 2HG GLN 65 11.292 12.747 12.747 127 2HG GLN 65 1HG GLN 65 12.023 14.119 14.119 128 1HE2 GLN 65 2HE2 GLN 65 8.439 12.849 12.849 129 2HE2 GLN 65 1HE2 GLN 65 9.474 11.663 11.663 130 H GLN 66 H GLN 66 12.755 10.767 10.767 131 HA GLN 66 HA GLN 66 15.621 10.782 10.782 132 1HB GLN 66 2HB GLN 66 13.295 9.252 9.252 133 2HB GLN 66 1HB GLN 66 14.897 8.938 8.938 134 1HG GLN 66 2HG GLN 66 14.228 7.399 7.399 135 2HG GLN 66 1HG GLN 66 15.714 8.274 8.274 136 1HE2 GLN 66 2HE2 GLN 66 12.459 9.570 9.570 137 2HE2 GLN 66 1HE2 GLN 66 12.231 9.104 9.104 138 H LEU 67 H LEU 67 13.051 11.481 11.481 139 HA LEU 67 HA LEU 67 15.082 12.345 12.345 140 1HB LEU 67 2HB LEU 67 13.171 12.985 12.985 141 2HB LEU 67 1HB LEU 67 12.666 11.559 11.559 142 HG LEU 67 HG LEU 67 11.605 13.191 13.191 143 1HD1 LEU 67 2HD1 LEU 67 12.548 15.380 15.380 144 2HD1 LEU 67 1HD1 LEU 67 11.735 15.053 15.053 145 3HD1 LEU 67 3HD1 LEU 67 10.806 15.349 15.349 146 1HD2 LEU 67 2HD2 LEU 67 10.264 11.740 11.740 147 2HD2 LEU 67 1HD2 LEU 67 9.495 13.302 13.302 148 3HD2 LEU 67 3HD2 LEU 67 10.425 12.943 12.943 149 H LEU 68 H LEU 68 13.401 13.935 13.935 150 HA LEU 68 HA LEU 68 14.060 16.583 16.583 151 1HB LEU 68 2HB LEU 68 12.225 16.226 16.226 152 2HB LEU 68 1HB LEU 68 13.290 15.322 15.322 153 HG LEU 68 HG LEU 68 14.622 17.186 17.186 154 1HD1 LEU 68 1HD1 LEU 68 12.630 18.817 18.817 155 2HD1 LEU 68 3HD1 LEU 68 13.868 19.548 19.548 156 3HD1 LEU 68 2HD1 LEU 68 14.333 18.577 18.577 157 1HD2 LEU 68 3HD2 LEU 68 11.654 17.736 17.736 158 2HD2 LEU 68 2HD2 LEU 68 12.735 16.799 16.799 159 3HD2 LEU 68 1HD2 LEU 68 12.956 18.532 18.532 160 H PHE 69 H PHE 69 15.707 13.888 13.888 161 HA PHE 69 HA PHE 69 17.861 15.551 15.551 162 1HB PHE 69 2HB PHE 69 17.694 13.531 13.531 163 2HB PHE 69 1HB PHE 69 17.199 12.613 12.613 164 HD1 PHE 69 HD2 PHE 69 20.234 14.379 14.379 165 HD2 PHE 69 HD1 PHE 69 18.651 11.147 11.147 166 HE1 PHE 69 HE2 PHE 69 22.473 13.466 13.466 167 HE2 PHE 69 HE1 PHE 69 20.879 10.235 10.235 168 HZ PHE 69 HZ PHE 69 22.833 11.397 11.397 169 H ILE 70 H ILE 70 17.337 13.349 13.349 170 HA ILE 70 HA ILE 70 19.809 13.600 13.600 171 HB ILE 70 HB ILE 70 16.983 13.049 13.049 172 1HG1 ILE 70 2HG1 ILE 70 19.190 10.997 10.997 173 2HG1 ILE 70 1HG1 ILE 70 18.255 11.614 11.614 174 1HG2 ILE 70 3HG2 ILE 70 19.682 12.376 12.376 175 2HG2 ILE 70 2HG2 ILE 70 18.114 11.903 11.903 176 3HG2 ILE 70 1HG2 ILE 70 18.568 13.595 13.595 177 1HD1 ILE 70 2HD1 ILE 70 17.028 10.243 10.243 178 2HD1 ILE 70 1HD1 ILE 70 17.328 9.528 9.528 179 3HD1 ILE 70 3HD1 ILE 70 16.183 10.817 10.817 180 H HIS 71 H HIS 71 16.916 15.572 15.572 181 HA HIS 71 HA HIS 71 17.591 17.278 17.278 182 1HB HIS 71 2HB HIS 71 15.463 17.753 17.753 183 2HB HIS 71 1HB HIS 71 15.978 17.529 17.529 184 HD1 HIS 71 HD1 HIS 71 15.277 20.216 20.216 185 HD2 HIS 71 HD2 HIS 71 17.635 19.583 19.583 186 HE1 HIS 71 HE1 HIS 71 15.938 22.438 22.438 187 H PHE 72 H PHE 72 18.588 17.471 17.471 188 HA PHE 72 HA PHE 72 20.142 19.883 19.883 189 1HB PHE 72 2HB PHE 72 19.228 18.808 18.808 190 2HB PHE 72 1HB PHE 72 20.441 17.562 17.562 191 HD1 PHE 72 HD2 PHE 72 22.821 18.070 18.070 192 HD2 PHE 72 HD1 PHE 72 19.859 21.100 21.100 193 HE1 PHE 72 HE2 PHE 72 24.456 19.501 19.501 194 HE2 PHE 72 HE1 PHE 72 21.494 22.534 22.534 195 HZ PHE 72 HZ PHE 72 23.796 21.737 21.737 196 H ARG 73 H ARG 73 20.783 16.747 16.747 197 HA ARG 73 HA ARG 73 23.706 17.088 17.088 198 1HB ARG 73 2HB ARG 73 21.760 14.829 14.829 199 2HB ARG 73 1HB ARG 73 23.482 14.622 14.622 200 1HG ARG 73 2HG ARG 73 22.802 15.974 15.974 201 2HG ARG 73 1HG ARG 73 21.434 14.973 14.973 202 1HD ARG 73 2HD ARG 73 23.185 13.749 13.749 203 2HD ARG 73 1HD ARG 73 22.923 12.942 12.942 204 HE ARG 73 HE ARG 73 25.002 14.830 14.830 205 1HH1 ARG 73 1HH2 ARG 73 25.469 13.731 13.731 206 2HH1 ARG 73 2HH2 ARG 73 26.591 12.449 12.449 207 1HH2 ARG 73 2HH1 ARG 73 25.870 12.440 12.440 208 2HH2 ARG 73 1HH1 ARG 73 26.812 11.687 11.687 209 H ILE 74 H ILE 74 20.954 16.699 16.699 210 HA ILE 74 HA ILE 74 22.135 16.911 16.911 211 HB ILE 74 HB ILE 74 19.384 17.425 17.425 212 1HG1 ILE 74 2HG1 ILE 74 20.410 15.412 15.412 213 2HG1 ILE 74 1HG1 ILE 74 20.198 15.132 15.132 214 1HG2 ILE 74 3HG2 ILE 74 19.593 19.112 19.112 215 2HG2 ILE 74 2HG2 ILE 74 20.020 17.822 17.822 216 3HG2 ILE 74 1HG2 ILE 74 18.417 17.874 17.874 217 1HD1 ILE 74 2HD1 ILE 74 17.735 15.548 15.548 218 2HD1 ILE 74 1HD1 ILE 74 17.963 15.807 15.807 219 3HD1 ILE 74 3HD1 ILE 74 18.284 14.236 14.236 220 H GLY 75 H GLY 75 20.840 19.390 19.390 221 1HA GLY 75 2HA GLY 75 21.352 21.680 21.680 222 2HA GLY 75 1HA GLY 75 21.295 21.700 21.700 223 H CYS 76 H CYS 76 23.372 20.613 20.613 224 HA CYS 76 HA CYS 76 25.563 22.321 22.321 225 1HB CYS 76 2HB CYS 76 26.894 20.782 20.782 226 2HB CYS 76 1HB CYS 76 25.351 21.145 21.145 227 HG CYS 76 HG CYS 76 26.296 18.371 18.371 228 H ARG 77 H ARG 77 24.949 19.036 19.036 229 HA ARG 77 HA ARG 77 27.485 18.947 18.947 230 1HB ARG 77 2HB ARG 77 24.958 17.271 17.271 231 2HB ARG 77 1HB ARG 77 26.066 17.117 17.117 232 1HG ARG 77 2HG ARG 77 26.580 15.445 15.445 233 2HG ARG 77 1HG ARG 77 27.914 16.553 16.553 234 1HD ARG 77 2HD ARG 77 27.190 17.817 17.817 235 2HD ARG 77 1HD ARG 77 25.916 16.625 16.625 236 HE ARG 77 HE ARG 77 27.609 14.955 14.955 237 1HH1 ARG 77 1HH2 ARG 77 29.888 15.734 15.734 238 2HH1 ARG 77 2HH2 ARG 77 30.941 16.504 16.504 239 1HH2 ARG 77 2HH1 ARG 77 28.374 17.010 17.010 240 2HH2 ARG 77 1HH1 ARG 77 30.057 17.263 17.263 241 H HIS 78 H HIS 78 24.326 20.272 20.272 242 HA HIS 78 HA HIS 78 24.865 20.480 20.480 243 1HB HIS 78 2HB HIS 78 22.517 20.584 20.584 244 2HB HIS 78 1HB HIS 78 22.890 22.240 22.240 245 HD1 HIS 78 HD1 HIS 78 22.512 23.942 23.942 246 HD2 HIS 78 HD2 HIS 78 22.773 20.008 20.008 247 HE1 HIS 78 HE1 HIS 78 21.994 23.866 23.866 248 H SER 79 H SER 79 24.637 23.019 23.019 249 HA SER 79 HA SER 79 27.131 24.203 24.203 250 1HB SER 79 2HB SER 79 26.397 24.603 24.603 251 2HB SER 79 1HB SER 79 25.193 25.713 25.713 252 HG SER 79 HG SER 79 27.778 26.125 26.125 253 H ARG 80 H ARG 80 26.822 24.761 24.761 254 HA ARG 80 HA ARG 80 24.964 27.046 27.046 255 1HB ARG 80 2HB ARG 80 25.391 24.570 24.570 256 2HB ARG 80 1HB ARG 80 25.521 25.970 25.970 257 1HG ARG 80 2HG ARG 80 23.149 25.321 25.321 258 2HG ARG 80 1HG ARG 80 23.197 25.147 25.147 259 1HD ARG 80 2HD ARG 80 22.122 27.235 27.235 260 2HD ARG 80 1HD ARG 80 23.791 27.760 27.760 261 HE ARG 80 HE ARG 80 22.473 27.438 27.438 262 1HH1 ARG 80 2HH1 ARG 80 24.402 28.350 28.350 263 2HH1 ARG 80 1HH1 ARG 80 24.753 29.995 29.995 264 1HH2 ARG 80 1HH2 ARG 80 22.916 29.913 29.913 265 2HH2 ARG 80 2HH2 ARG 80 23.914 30.887 30.887 266 H ILE 81 H ILE 81 27.706 27.121 27.121 267 HA ILE 81 HA ILE 81 29.186 28.328 28.328 268 HB ILE 81 HB ILE 81 30.010 28.131 28.131 269 1HG1 ILE 81 2HG1 ILE 81 31.566 26.221 26.221 270 2HG1 ILE 81 1HG1 ILE 81 30.321 26.133 26.133 271 1HG2 ILE 81 1HG2 ILE 81 31.654 28.546 28.546 272 2HG2 ILE 81 3HG2 ILE 81 32.308 28.404 28.404 273 3HG2 ILE 81 2HG2 ILE 81 31.297 29.771 29.771 274 1HD1 ILE 81 2HD1 ILE 81 29.888 25.726 25.726 275 2HD1 ILE 81 1HD1 ILE 81 29.980 24.459 24.459 276 3HD1 ILE 81 3HD1 ILE 81 28.637 25.569 25.569 277 H GLY 82 H GLY 82 27.509 29.888 29.888 278 1HA GLY 82 2HA GLY 82 26.847 32.159 32.159 279 2HA GLY 82 1HA GLY 82 28.079 32.442 32.442 280 1HN NH2 83 1HT GLY 82 27.429 31.168 31.168 281 2HN NH2 83 2HT GLY 82 25.805 31.360 31.360 Start of MODEL 8 1 1H ACE 50 1HA ACE 50 -8.291 0.856 0.856 2 2H ACE 50 2HA ACE 50 -7.247 1.871 1.871 3 3H ACE 50 3HA ACE 50 -8.327 0.695 0.695 4 H TYR 50 H TYR 50 -6.289 -0.006 -0.006 5 HA TYR 50 HA TYR 50 -4.722 -1.676 -1.676 6 1HB TYR 50 2HB TYR 50 -6.347 -3.063 -3.063 7 2HB TYR 50 1HB TYR 50 -5.279 -2.679 -2.679 8 HD1 TYR 50 HD2 TYR 50 -5.501 -4.418 -4.418 9 HD2 TYR 50 HD1 TYR 50 -3.095 -3.767 -3.767 10 HE1 TYR 50 HE2 TYR 50 -4.043 -6.265 -6.265 11 HE2 TYR 50 HE1 TYR 50 -1.640 -5.626 -5.626 12 HH TYR 50 HH TYR 50 -2.455 -7.887 -7.887 13 H GLY 51 H GLY 51 -4.502 -0.243 -0.243 14 1HA GLY 51 2HA GLY 51 -1.865 0.824 0.824 15 2HA GLY 51 1HA GLY 51 -1.717 -0.664 -0.664 16 H ASP 52 H ASP 52 -3.004 2.589 2.589 17 HA ASP 52 HA ASP 52 -3.144 2.390 2.390 18 1HB ASP 52 2HB ASP 52 -5.021 3.991 3.991 19 2HB ASP 52 1HB ASP 52 -5.094 3.949 3.949 20 H THR 53 H THR 53 -3.967 5.471 5.471 21 HA THR 53 HA THR 53 -2.169 6.969 6.969 22 HB THR 53 HB THR 53 -3.089 7.631 7.631 23 HG1 THR 53 HG1 THR 53 -4.928 8.132 8.132 24 1HG2 THR 53 2HG2 THR 53 -3.130 9.187 9.187 25 2HG2 THR 53 1HG2 THR 53 -3.520 9.839 9.839 26 3HG2 THR 53 3HG2 THR 53 -1.871 9.388 9.388 27 H TRP 54 H TRP 54 -1.326 5.340 5.340 28 HA TRP 54 HA TRP 54 1.036 6.885 6.885 29 1HB TRP 54 2HB TRP 54 0.186 5.623 5.623 30 2HB TRP 54 1HB TRP 54 0.022 4.164 4.164 31 HD1 TRP 54 HD1 TRP 54 1.493 2.540 2.540 32 HE1 TRP 54 HE1 TRP 54 3.944 2.327 2.327 33 HE3 TRP 54 HE3 TRP 54 2.855 7.293 7.293 34 HZ2 TRP 54 HZ2 TRP 54 6.120 3.984 3.984 35 HZ3 TRP 54 HZ3 TRP 54 5.191 7.979 7.979 36 HH2 TRP 54 HH2 TRP 54 6.821 6.316 6.316 37 H ALA 55 H ALA 55 0.429 3.730 3.730 38 HA ALA 55 HA ALA 55 3.097 3.312 3.312 39 1HB ALA 55 3HB ALA 55 1.474 1.490 1.490 40 2HB ALA 55 2HB ALA 55 0.471 2.113 2.113 41 3HB ALA 55 1HB ALA 55 2.062 1.441 1.441 42 H GLY 56 H GLY 56 0.138 4.300 4.300 43 1HA GLY 56 2HA GLY 56 1.030 4.655 4.655 44 2HA GLY 56 1HA GLY 56 -0.235 5.643 5.643 45 H VAL 57 H VAL 57 1.180 6.928 6.928 46 HA VAL 57 HA VAL 57 2.628 8.920 8.920 47 HB VAL 57 HB VAL 57 1.932 8.795 8.795 48 1HG1 VAL 57 1HG1 VAL 57 2.992 11.138 11.138 49 2HG1 VAL 57 3HG1 VAL 57 2.486 11.214 11.214 50 3HG1 VAL 57 2HG1 VAL 57 3.899 10.285 10.285 51 1HG2 VAL 57 1HG2 VAL 57 0.699 10.325 10.325 52 2HG2 VAL 57 3HG2 VAL 57 -0.029 8.942 8.942 53 3HG2 VAL 57 2HG2 VAL 57 0.157 10.445 10.445 54 H GLU 58 H GLU 58 3.476 6.474 6.474 55 HA GLU 58 HA GLU 58 6.194 7.482 7.482 56 1HB GLU 58 2HB GLU 58 5.103 5.940 5.940 57 2HB GLU 58 1HB GLU 58 5.112 4.654 4.654 58 1HG GLU 58 2HG GLU 58 7.583 4.694 4.694 59 2HG GLU 58 1HG GLU 58 7.626 6.107 6.107 60 H ALA 59 H ALA 59 4.426 5.689 5.689 61 HA ALA 59 HA ALA 59 6.710 4.468 4.468 62 1HB ALA 59 1HB ALA 59 3.792 4.767 4.767 63 2HB ALA 59 3HB ALA 59 4.991 3.771 3.771 64 3HB ALA 59 2HB ALA 59 4.472 3.372 3.372 65 H ILE 60 H ILE 60 4.648 7.291 7.291 66 HA ILE 60 HA ILE 60 5.975 7.919 7.919 67 HB ILE 60 HB ILE 60 4.770 10.191 10.191 68 1HG1 ILE 60 2HG1 ILE 60 2.965 9.069 9.069 69 2HG1 ILE 60 1HG1 ILE 60 4.467 9.715 9.715 70 1HG2 ILE 60 1HG2 ILE 60 3.059 7.672 7.672 71 2HG2 ILE 60 3HG2 ILE 60 2.530 9.222 9.222 72 3HG2 ILE 60 2HG2 ILE 60 3.807 8.338 8.338 73 1HD1 ILE 60 1HD1 ILE 60 2.501 11.220 11.220 74 2HD1 ILE 60 3HD1 ILE 60 2.770 11.487 11.487 75 3HD1 ILE 60 2HD1 ILE 60 4.036 11.862 11.862 76 H ILE 61 H ILE 61 6.104 8.725 8.725 77 HA ILE 61 HA ILE 61 7.796 10.910 10.910 78 HB ILE 61 HB ILE 61 7.126 8.740 8.740 79 1HG1 ILE 61 2HG1 ILE 61 7.564 11.716 11.716 80 2HG1 ILE 61 1HG1 ILE 61 6.038 10.982 10.982 81 1HG2 ILE 61 3HG2 ILE 61 9.766 10.074 10.074 82 2HG2 ILE 61 2HG2 ILE 61 8.842 9.096 9.096 83 3HG2 ILE 61 1HG2 ILE 61 9.456 8.369 8.369 84 1HD1 ILE 61 3HD1 ILE 61 6.033 9.661 9.661 85 2HD1 ILE 61 2HD1 ILE 61 7.540 10.424 10.424 86 3HD1 ILE 61 1HD1 ILE 61 6.094 11.388 11.388 87 H ARG 62 H ARG 62 8.402 7.600 7.600 88 HA ARG 62 HA ARG 62 11.281 7.751 7.751 89 1HB ARG 62 2HB ARG 62 9.295 5.783 5.783 90 2HB ARG 62 1HB ARG 62 10.922 5.629 5.629 91 1HG ARG 62 2HG ARG 62 10.246 5.715 5.715 92 2HG ARG 62 1HG ARG 62 10.405 4.229 4.229 93 1HD ARG 62 2HD ARG 62 12.767 5.027 5.027 94 2HD ARG 62 1HD ARG 62 12.579 6.341 6.341 95 HE ARG 62 HE ARG 62 13.193 4.813 4.813 96 1HH1 ARG 62 2HH1 ARG 62 13.021 2.995 2.995 97 2HH1 ARG 62 1HH1 ARG 62 12.451 1.532 1.532 98 1HH2 ARG 62 1HH2 ARG 62 11.787 3.111 3.111 99 2HH2 ARG 62 2HH2 ARG 62 11.725 1.610 1.610 100 H ILE 63 H ILE 63 9.267 7.815 7.815 101 HA ILE 63 HA ILE 63 11.611 8.360 8.360 102 HB ILE 63 HB ILE 63 9.700 8.802 8.802 103 1HG1 ILE 63 2HG1 ILE 63 7.671 7.358 7.358 104 2HG1 ILE 63 1HG1 ILE 63 8.089 7.349 7.349 105 1HG2 ILE 63 2HG2 ILE 63 11.235 6.885 6.885 106 2HG2 ILE 63 1HG2 ILE 63 10.258 6.079 6.079 107 3HG2 ILE 63 3HG2 ILE 63 9.617 6.340 6.340 108 1HD1 ILE 63 1HD1 ILE 63 7.443 9.807 9.807 109 2HD1 ILE 63 3HD1 ILE 63 6.413 9.072 9.072 110 3HD1 ILE 63 2HD1 ILE 63 7.887 9.865 9.865 111 H LEU 64 H LEU 64 9.191 10.322 10.322 112 HA LEU 64 HA LEU 64 9.734 12.703 12.703 113 1HB LEU 64 2HB LEU 64 7.597 12.180 12.180 114 2HB LEU 64 1HB LEU 64 8.489 11.933 11.933 115 HG LEU 64 HG LEU 64 9.114 14.209 14.209 116 1HD1 LEU 64 3HD1 LEU 64 7.378 14.537 14.537 117 2HD1 LEU 64 2HD1 LEU 64 8.039 15.871 15.871 118 3HD1 LEU 64 1HD1 LEU 64 9.117 14.786 14.786 119 1HD2 LEU 64 1HD2 LEU 64 6.973 13.488 13.488 120 2HD2 LEU 64 3HD2 LEU 64 6.793 15.124 15.124 121 3HD2 LEU 64 2HD2 LEU 64 6.093 13.791 13.791 122 H GLN 65 H GLN 65 11.050 11.148 11.148 123 HA GLN 65 HA GLN 65 12.739 13.476 13.476 124 1HB GLN 65 2HB GLN 65 12.453 10.661 10.661 125 2HB GLN 65 1HB GLN 65 13.955 11.491 11.491 126 1HG GLN 65 2HG GLN 65 12.511 11.938 11.938 127 2HG GLN 65 1HG GLN 65 12.658 13.430 13.430 128 1HE2 GLN 65 2HE2 GLN 65 9.126 13.068 13.068 129 2HE2 GLN 65 1HE2 GLN 65 10.608 13.259 13.259 130 H GLN 66 H GLN 66 13.191 10.231 10.231 131 HA GLN 66 HA GLN 66 15.881 10.462 10.462 132 1HB GLN 66 2HB GLN 66 13.462 9.060 9.060 133 2HB GLN 66 1HB GLN 66 14.982 8.834 8.834 134 1HG GLN 66 2HG GLN 66 16.004 7.967 7.967 135 2HG GLN 66 1HG GLN 66 14.530 8.313 8.313 136 1HE2 GLN 66 2HE2 GLN 66 13.059 5.259 5.259 137 2HE2 GLN 66 1HE2 GLN 66 12.931 6.686 6.686 138 H LEU 67 H LEU 67 13.115 11.504 11.504 139 HA LEU 67 HA LEU 67 14.833 12.523 12.523 140 1HB LEU 67 2HB LEU 67 11.836 12.914 12.914 141 2HB LEU 67 1HB LEU 67 12.607 13.318 13.318 142 HG LEU 67 HG LEU 67 12.721 10.509 10.509 143 1HD1 LEU 67 3HD1 LEU 67 10.809 11.563 11.563 144 2HD1 LEU 67 2HD1 LEU 67 10.919 9.891 9.891 145 3HD1 LEU 67 1HD1 LEU 67 10.355 11.125 11.125 146 1HD2 LEU 67 1HD2 LEU 67 14.489 11.037 11.037 147 2HD2 LEU 67 3HD2 LEU 67 13.364 9.838 9.838 148 3HD2 LEU 67 2HD2 LEU 67 13.233 11.498 11.498 149 H LEU 68 H LEU 68 13.317 13.873 13.873 150 HA LEU 68 HA LEU 68 13.768 16.604 16.604 151 1HB LEU 68 2HB LEU 68 12.195 16.134 16.134 152 2HB LEU 68 1HB LEU 68 13.379 15.123 15.123 153 HG LEU 68 HG LEU 68 14.786 16.966 16.966 154 1HD1 LEU 68 1HD1 LEU 68 12.597 18.735 18.735 155 2HD1 LEU 68 3HD1 LEU 68 13.990 19.360 19.360 156 3HD1 LEU 68 2HD1 LEU 68 14.219 18.512 18.512 157 1HD2 LEU 68 1HD2 LEU 68 11.925 17.454 17.454 158 2HD2 LEU 68 3HD2 LEU 68 13.124 16.441 16.441 159 3HD2 LEU 68 2HD2 LEU 68 13.338 18.180 18.180 160 H PHE 69 H PHE 69 15.595 13.880 13.880 161 HA PHE 69 HA PHE 69 17.933 15.452 15.452 162 1HB PHE 69 2HB PHE 69 17.846 12.499 12.499 163 2HB PHE 69 1HB PHE 69 19.155 13.272 13.272 164 HD1 PHE 69 HD1 PHE 69 16.783 14.725 14.725 165 HD2 PHE 69 HD2 PHE 69 18.059 10.770 10.770 166 HE1 PHE 69 HE1 PHE 69 15.867 13.918 13.918 167 HE2 PHE 69 HE2 PHE 69 17.137 9.963 9.963 168 HZ PHE 69 HZ PHE 69 16.041 11.528 11.528 169 H ILE 70 H ILE 70 17.070 13.468 13.468 170 HA ILE 70 HA ILE 70 19.317 13.850 13.850 171 HB ILE 70 HB ILE 70 16.391 13.381 13.381 172 1HG1 ILE 70 2HG1 ILE 70 17.306 11.564 11.564 173 2HG1 ILE 70 1HG1 ILE 70 18.927 12.149 12.149 174 1HG2 ILE 70 1HG2 ILE 70 18.029 14.307 14.307 175 2HG2 ILE 70 3HG2 ILE 70 16.438 13.573 13.573 176 3HG2 ILE 70 2HG2 ILE 70 16.632 15.136 15.136 177 1HD1 ILE 70 2HD1 ILE 70 18.561 11.623 11.623 178 2HD1 ILE 70 1HD1 ILE 70 16.976 10.990 10.990 179 3HD1 ILE 70 3HD1 ILE 70 18.420 10.216 10.216 180 H HIS 71 H HIS 71 16.666 16.163 16.163 181 HA HIS 71 HA HIS 71 17.380 18.108 18.108 182 1HB HIS 71 2HB HIS 71 15.377 18.582 18.582 183 2HB HIS 71 1HB HIS 71 16.102 18.203 18.203 184 HD1 HIS 71 HD1 HIS 71 15.361 21.108 21.108 185 HD2 HIS 71 HD2 HIS 71 17.991 20.043 20.043 186 HE1 HIS 71 HE1 HIS 71 16.316 23.191 23.191 187 H PHE 72 H PHE 72 18.604 17.757 17.757 188 HA PHE 72 HA PHE 72 20.368 20.013 20.013 189 1HB PHE 72 2HB PHE 72 19.468 18.763 18.763 190 2HB PHE 72 1HB PHE 72 20.554 17.459 17.459 191 HD1 PHE 72 HD2 PHE 72 20.663 21.183 21.183 192 HD2 PHE 72 HD1 PHE 72 22.717 17.472 17.472 193 HE1 PHE 72 HE2 PHE 72 22.481 22.324 22.324 194 HE2 PHE 72 HE1 PHE 72 24.525 18.619 18.619 195 HZ PHE 72 HZ PHE 72 24.411 21.047 21.047 196 H ARG 73 H ARG 73 20.628 16.967 16.967 197 HA ARG 73 HA ARG 73 23.577 16.989 16.989 198 1HB ARG 73 2HB ARG 73 21.421 14.997 14.997 199 2HB ARG 73 1HB ARG 73 23.121 14.627 14.627 200 1HG ARG 73 2HG ARG 73 22.836 15.541 15.541 201 2HG ARG 73 1HG ARG 73 21.147 15.389 15.389 202 1HD ARG 73 2HD ARG 73 21.346 12.980 12.980 203 2HD ARG 73 1HD ARG 73 23.088 13.060 13.060 204 HE ARG 73 HE ARG 73 21.290 13.942 13.942 205 1HH1 ARG 73 2HH1 ARG 73 24.291 13.092 13.092 206 2HH1 ARG 73 1HH1 ARG 73 24.196 11.615 11.615 207 1HH2 ARG 73 1HH2 ARG 73 20.704 11.423 11.423 208 2HH2 ARG 73 2HH2 ARG 73 22.080 10.625 10.625 209 H ILE 74 H ILE 74 20.652 17.148 17.148 210 HA ILE 74 HA ILE 74 21.859 17.567 17.567 211 HB ILE 74 HB ILE 74 19.115 18.132 18.132 212 1HG1 ILE 74 2HG1 ILE 74 20.046 16.200 16.200 213 2HG1 ILE 74 1HG1 ILE 74 19.675 15.816 15.816 214 1HG2 ILE 74 3HG2 ILE 74 19.932 18.714 18.714 215 2HG2 ILE 74 2HG2 ILE 74 18.294 18.873 18.873 216 3HG2 ILE 74 1HG2 ILE 74 19.554 19.940 19.940 217 1HD1 ILE 74 2HD1 ILE 74 17.295 16.532 16.532 218 2HD1 ILE 74 1HD1 ILE 74 17.679 16.893 16.893 219 3HD1 ILE 74 3HD1 ILE 74 17.770 15.247 15.247 220 H GLY 75 H GLY 75 21.031 19.571 19.571 221 1HA GLY 75 2HA GLY 75 21.667 22.117 22.117 222 2HA GLY 75 1HA GLY 75 21.466 21.849 21.849 223 H CYS 76 H CYS 76 23.334 20.645 20.645 224 HA CYS 76 HA CYS 76 25.730 22.015 22.015 225 1HB CYS 76 2HB CYS 76 25.340 19.170 19.170 226 2HB CYS 76 1HB CYS 76 26.762 20.133 20.133 227 HG CYS 76 HG CYS 76 24.161 20.255 20.255 228 H ARG 77 H ARG 77 24.894 19.079 19.079 229 HA ARG 77 HA ARG 77 27.608 18.859 18.859 230 1HB ARG 77 2HB ARG 77 25.679 16.974 16.974 231 2HB ARG 77 1HB ARG 77 25.413 17.149 17.149 232 1HG ARG 77 2HG ARG 77 27.002 15.415 15.415 233 2HG ARG 77 1HG ARG 77 27.999 16.812 16.812 234 1HD ARG 77 2HD ARG 77 28.506 17.061 17.061 235 2HD ARG 77 1HD ARG 77 27.496 15.662 15.662 236 HE ARG 77 HE ARG 77 29.181 14.552 14.552 237 1HH1 ARG 77 1HH2 ARG 77 30.848 17.037 17.037 238 2HH1 ARG 77 2HH2 ARG 77 32.014 16.407 16.407 239 1HH2 ARG 77 2HH1 ARG 77 30.064 13.516 13.516 240 2HH2 ARG 77 1HH1 ARG 77 31.548 14.297 14.297 241 H HIS 78 H HIS 78 24.707 20.445 20.445 242 HA HIS 78 HA HIS 78 24.758 20.194 20.194 243 1HB HIS 78 2HB HIS 78 23.675 22.141 22.141 244 2HB HIS 78 1HB HIS 78 24.244 22.972 22.972 245 HD1 HIS 78 HD1 HIS 78 21.333 21.415 21.415 246 HD2 HIS 78 HD2 HIS 78 23.359 21.424 21.424 247 HE1 HIS 78 HE1 HIS 78 19.730 20.782 20.782 248 H SER 79 H SER 79 26.632 22.656 22.656 249 HA SER 79 HA SER 79 28.970 22.527 22.527 250 1HB SER 79 2HB SER 79 27.775 23.313 23.313 251 2HB SER 79 1HB SER 79 27.129 24.696 24.696 252 HG SER 79 HG SER 79 29.500 24.500 24.500 253 H ARG 80 H ARG 80 30.235 24.140 24.140 254 HA ARG 80 HA ARG 80 29.450 26.195 26.195 255 1HB ARG 80 2HB ARG 80 30.884 23.752 23.752 256 2HB ARG 80 1HB ARG 80 32.075 25.020 25.020 257 1HG ARG 80 2HG ARG 80 29.454 24.942 24.942 258 2HG ARG 80 1HG ARG 80 31.045 24.611 24.611 259 1HD ARG 80 2HD ARG 80 31.722 26.988 26.988 260 2HD ARG 80 1HD ARG 80 30.027 27.300 27.300 261 HE ARG 80 HE ARG 80 31.065 26.557 26.557 262 1HH1 ARG 80 1HH2 ARG 80 28.131 26.182 26.182 263 2HH1 ARG 80 2HH2 ARG 80 27.380 27.531 27.531 264 1HH2 ARG 80 2HH1 ARG 80 30.480 29.089 29.089 265 2HH2 ARG 80 1HH1 ARG 80 28.770 29.248 29.248 266 H ILE 81 H ILE 81 30.019 26.166 26.166 267 HA ILE 81 HA ILE 81 31.306 27.135 27.135 268 HB ILE 81 HB ILE 81 31.719 29.585 29.585 269 1HG1 ILE 81 2HG1 ILE 81 30.716 29.094 29.094 270 2HG1 ILE 81 1HG1 ILE 81 32.421 29.247 29.247 271 1HG2 ILE 81 1HG2 ILE 81 29.099 28.452 28.452 272 2HG2 ILE 81 3HG2 ILE 81 29.319 30.099 30.099 273 3HG2 ILE 81 2HG2 ILE 81 29.478 28.773 28.773 274 1HD1 ILE 81 3HD1 ILE 81 32.021 31.509 31.509 275 2HD1 ILE 81 2HD1 ILE 81 30.309 31.365 31.365 276 3HD1 ILE 81 1HD1 ILE 81 31.482 31.430 31.430 277 H GLY 82 H GLY 82 33.486 29.243 29.243 278 1HA GLY 82 2HA GLY 82 35.650 27.843 27.843 279 2HA GLY 82 1HA GLY 82 35.747 27.690 27.690 280 1HN NH2 83 1HT GLY 82 37.682 29.201 29.201 281 2HN NH2 83 2HT GLY 82 37.401 30.876 30.876 Start of MODEL 9 1 1H ACE 50 1HA ACE 50 2.484 -5.741 -5.741 2 2H ACE 50 2HA ACE 50 1.407 -4.528 -4.528 3 3H ACE 50 3HA ACE 50 0.749 -6.053 -6.053 4 H TYR 50 H TYR 50 -0.572 -5.142 -5.142 5 HA TYR 50 HA TYR 50 -1.200 -4.232 -4.232 6 1HB TYR 50 2HB TYR 50 1.036 -5.817 -5.817 7 2HB TYR 50 1HB TYR 50 1.589 -4.280 -4.280 8 HD1 TYR 50 HD1 TYR 50 -0.358 -3.000 -3.000 9 HD2 TYR 50 HD2 TYR 50 -0.041 -7.208 -7.208 10 HE1 TYR 50 HE1 TYR 50 -1.637 -3.417 -3.417 11 HE2 TYR 50 HE2 TYR 50 -1.321 -7.605 -7.605 12 HH TYR 50 HH TYR 50 -1.833 -5.340 -5.340 13 H GLY 51 H GLY 51 0.069 -2.607 -2.607 14 1HA GLY 51 2HA GLY 51 0.642 -0.125 -0.125 15 2HA GLY 51 1HA GLY 51 1.445 -0.506 -0.506 16 H ASP 52 H ASP 52 -0.580 1.628 1.628 17 HA ASP 52 HA ASP 52 -2.373 1.312 1.312 18 1HB ASP 52 2HB ASP 52 -3.555 0.736 0.736 19 2HB ASP 52 1HB ASP 52 -3.253 2.368 2.368 20 H THR 53 H THR 53 -2.781 4.103 4.103 21 HA THR 53 HA THR 53 -2.103 5.913 5.913 22 HB THR 53 HB THR 53 -2.042 7.540 7.540 23 HG1 THR 53 HG1 THR 53 -2.994 6.185 6.185 24 1HG2 THR 53 2HG2 THR 53 -4.206 7.015 7.015 25 2HG2 THR 53 1HG2 THR 53 -4.480 5.666 5.666 26 3HG2 THR 53 3HG2 THR 53 -4.483 7.302 7.302 27 H TRP 54 H TRP 54 -0.346 4.959 4.959 28 HA TRP 54 HA TRP 54 1.951 6.549 6.549 29 1HB TRP 54 2HB TRP 54 1.281 3.997 3.997 30 2HB TRP 54 1HB TRP 54 2.918 3.898 3.898 31 HD1 TRP 54 HD1 TRP 54 1.777 4.232 4.232 32 HE1 TRP 54 HE1 TRP 54 2.926 5.894 5.894 33 HE3 TRP 54 HE3 TRP 54 3.972 7.074 7.074 34 HZ2 TRP 54 HZ2 TRP 54 4.523 8.072 8.072 35 HZ3 TRP 54 HZ3 TRP 54 5.350 9.002 9.002 36 HH2 TRP 54 HH2 TRP 54 5.622 9.494 9.494 37 H ALA 55 H ALA 55 1.761 3.295 3.295 38 HA ALA 55 HA ALA 55 4.136 3.483 3.483 39 1HB ALA 55 1HB ALA 55 3.133 1.318 1.318 40 2HB ALA 55 3HB ALA 55 1.727 1.665 1.665 41 3HB ALA 55 2HB ALA 55 3.309 1.436 1.436 42 H GLY 56 H GLY 56 0.730 3.949 3.949 43 1HA GLY 56 2HA GLY 56 0.734 4.269 4.269 44 2HA GLY 56 1HA GLY 56 -0.369 5.126 5.126 45 H VAL 57 H VAL 57 1.605 6.535 6.535 46 HA VAL 57 HA VAL 57 2.235 8.607 8.607 47 HB VAL 57 HB VAL 57 2.350 8.692 8.692 48 1HG1 VAL 57 1HG1 VAL 57 2.572 10.964 10.964 49 2HG1 VAL 57 3HG1 VAL 57 2.533 11.162 11.162 50 3HG1 VAL 57 2HG1 VAL 57 3.889 10.357 10.357 51 1HG2 VAL 57 2HG2 VAL 57 0.033 8.423 8.423 52 2HG2 VAL 57 1HG2 VAL 57 0.241 10.009 10.009 53 3HG2 VAL 57 3HG2 VAL 57 0.288 9.815 9.815 54 H GLU 58 H GLU 58 3.912 6.661 6.661 55 HA GLU 58 HA GLU 58 6.428 7.957 7.957 56 1HB GLU 58 2HB GLU 58 5.592 5.155 5.155 57 2HB GLU 58 1HB GLU 58 7.302 5.497 5.497 58 1HG GLU 58 2HG GLU 58 7.096 7.380 7.380 59 2HG GLU 58 1HG GLU 58 5.385 7.052 7.052 60 H ALA 59 H ALA 59 4.569 5.682 5.682 61 HA ALA 59 HA ALA 59 6.678 4.966 4.966 62 1HB ALA 59 2HB ALA 59 4.817 3.443 3.443 63 2HB ALA 59 1HB ALA 59 3.677 4.615 4.615 64 3HB ALA 59 3HB ALA 59 4.856 3.843 3.843 65 H ILE 60 H ILE 60 4.149 7.424 7.424 66 HA ILE 60 HA ILE 60 4.697 8.032 8.032 67 HB ILE 60 HB ILE 60 3.039 9.873 9.873 68 1HG1 ILE 60 2HG1 ILE 60 1.923 8.815 8.815 69 2HG1 ILE 60 1HG1 ILE 60 3.439 9.670 9.670 70 1HG2 ILE 60 1HG2 ILE 60 2.332 7.635 7.635 71 2HG2 ILE 60 3HG2 ILE 60 2.082 7.085 7.085 72 3HG2 ILE 60 2HG2 ILE 60 1.054 8.339 8.339 73 1HD1 ILE 60 2HD1 ILE 60 1.012 10.778 10.778 74 2HD1 ILE 60 1HD1 ILE 60 1.574 11.242 11.242 75 3HD1 ILE 60 3HD1 ILE 60 2.551 11.623 11.623 76 H ILE 61 H ILE 61 5.493 9.119 9.119 77 HA ILE 61 HA ILE 61 6.631 11.549 11.549 78 HB ILE 61 HB ILE 61 5.640 10.560 10.560 79 1HG1 ILE 61 2HG1 ILE 61 6.759 13.153 13.153 80 2HG1 ILE 61 1HG1 ILE 61 5.087 12.678 12.678 81 1HG2 ILE 61 2HG2 ILE 61 7.940 9.858 9.858 82 2HG2 ILE 61 1HG2 ILE 61 8.516 11.493 11.493 83 3HG2 ILE 61 3HG2 ILE 61 7.383 11.161 11.161 84 1HD1 ILE 61 1HD1 ILE 61 4.976 12.556 12.556 85 2HD1 ILE 61 3HD1 ILE 61 6.632 13.147 13.147 86 3HD1 ILE 61 2HD1 ILE 61 5.362 14.167 14.167 87 H ARG 62 H ARG 62 7.669 8.331 8.331 88 HA ARG 62 HA ARG 62 10.434 8.843 8.843 89 1HB ARG 62 2HB ARG 62 9.729 6.635 6.635 90 2HB ARG 62 1HB ARG 62 8.883 6.446 6.446 91 1HG ARG 62 2HG ARG 62 10.930 6.162 6.162 92 2HG ARG 62 1HG ARG 62 11.902 6.777 6.777 93 1HD ARG 62 2HD ARG 62 10.247 4.221 4.221 94 2HD ARG 62 1HD ARG 62 11.931 4.229 4.229 95 HE ARG 62 HE ARG 62 11.038 4.383 4.383 96 1HH1 ARG 62 2HH1 ARG 62 13.715 4.632 4.632 97 2HH1 ARG 62 1HH1 ARG 62 14.662 5.611 5.611 98 1HH2 ARG 62 1HH2 ARG 62 11.941 6.257 6.257 99 2HH2 ARG 62 2HH2 ARG 62 13.615 6.573 6.573 100 H ILE 63 H ILE 63 8.911 7.772 7.772 101 HA ILE 63 HA ILE 63 11.203 8.129 8.129 102 HB ILE 63 HB ILE 63 9.426 8.127 8.127 103 1HG1 ILE 63 2HG1 ILE 63 7.223 7.130 7.130 104 2HG1 ILE 63 1HG1 ILE 63 7.543 7.391 7.391 105 1HG2 ILE 63 2HG2 ILE 63 9.599 5.857 5.857 106 2HG2 ILE 63 1HG2 ILE 63 9.073 5.679 5.679 107 3HG2 ILE 63 3HG2 ILE 63 10.722 6.159 6.159 108 1HD1 ILE 63 3HD1 ILE 63 7.294 9.607 9.607 109 2HD1 ILE 63 2HD1 ILE 63 6.056 9.107 9.107 110 3HD1 ILE 63 1HD1 ILE 63 7.503 9.824 9.824 111 H LEU 64 H LEU 64 8.784 10.427 10.427 112 HA LEU 64 HA LEU 64 9.505 12.458 12.458 113 1HB LEU 64 2HB LEU 64 7.212 12.107 12.107 114 2HB LEU 64 1HB LEU 64 7.936 12.290 12.290 115 HG LEU 64 HG LEU 64 8.539 14.512 14.512 116 1HD1 LEU 64 3HD1 LEU 64 7.107 14.122 14.122 117 2HD1 LEU 64 2HD1 LEU 64 7.622 15.688 15.688 118 3HD1 LEU 64 1HD1 LEU 64 8.816 14.473 14.473 119 1HD2 LEU 64 2HD2 LEU 64 5.587 13.903 13.903 120 2HD2 LEU 64 1HD2 LEU 64 6.320 14.074 14.074 121 3HD2 LEU 64 3HD2 LEU 64 6.175 15.472 15.472 122 H GLN 65 H GLN 65 10.480 11.458 11.458 123 HA GLN 65 HA GLN 65 12.057 13.951 13.951 124 1HB GLN 65 2HB GLN 65 11.568 11.414 11.414 125 2HB GLN 65 1HB GLN 65 13.083 12.229 12.229 126 1HG GLN 65 2HG GLN 65 11.345 13.052 13.052 127 2HG GLN 65 1HG GLN 65 11.890 14.346 14.346 128 1HE2 GLN 65 2HE2 GLN 65 8.602 14.242 14.242 129 2HE2 GLN 65 1HE2 GLN 65 10.220 14.210 14.210 130 H GLN 66 H GLN 66 12.565 10.593 10.593 131 HA GLN 66 HA GLN 66 15.313 10.565 10.565 132 1HB GLN 66 2HB GLN 66 13.031 9.193 9.193 133 2HB GLN 66 1HB GLN 66 14.687 8.776 8.776 134 1HG GLN 66 2HG GLN 66 15.040 7.979 7.979 135 2HG GLN 66 1HG GLN 66 13.417 8.467 8.467 136 1HE2 GLN 66 2HE2 GLN 66 12.836 5.811 5.811 137 2HE2 GLN 66 1HE2 GLN 66 13.284 7.413 7.413 138 H LEU 67 H LEU 67 12.823 11.268 11.268 139 HA LEU 67 HA LEU 67 14.801 11.953 11.953 140 1HB LEU 67 2HB LEU 67 12.821 12.307 12.307 141 2HB LEU 67 1HB LEU 67 12.485 10.949 10.949 142 HG LEU 67 HG LEU 67 11.332 12.664 12.664 143 1HD1 LEU 67 3HD1 LEU 67 11.203 14.190 14.190 144 2HD1 LEU 67 2HD1 LEU 67 10.285 14.580 14.580 145 3HD1 LEU 67 1HD1 LEU 67 12.019 14.761 14.761 146 1HD2 LEU 67 2HD2 LEU 67 10.087 11.899 11.899 147 2HD2 LEU 67 1HD2 LEU 67 10.116 10.881 10.881 148 3HD2 LEU 67 3HD2 LEU 67 9.177 12.358 12.358 149 H LEU 68 H LEU 68 13.052 13.754 13.754 150 HA LEU 68 HA LEU 68 13.652 16.301 16.301 151 1HB LEU 68 2HB LEU 68 11.804 16.063 16.063 152 2HB LEU 68 1HB LEU 68 12.885 15.329 15.329 153 HG LEU 68 HG LEU 68 14.123 17.310 17.310 154 1HD1 LEU 68 2HD1 LEU 68 12.057 18.606 18.606 155 2HD1 LEU 68 1HD1 LEU 68 13.255 19.519 19.519 156 3HD1 LEU 68 3HD1 LEU 68 13.771 18.407 18.407 157 1HD2 LEU 68 2HD2 LEU 68 11.114 17.744 17.744 158 2HD2 LEU 68 1HD2 LEU 68 12.216 16.997 16.997 159 3HD2 LEU 68 3HD2 LEU 68 12.355 18.708 18.708 160 H PHE 69 H PHE 69 15.267 13.813 13.813 161 HA PHE 69 HA PHE 69 17.416 15.485 15.485 162 1HB PHE 69 2HB PHE 69 17.457 12.497 12.497 163 2HB PHE 69 1HB PHE 69 18.700 13.311 13.311 164 HD1 PHE 69 HD1 PHE 69 16.174 14.913 14.913 165 HD2 PHE 69 HD2 PHE 69 17.525 10.898 10.898 166 HE1 PHE 69 HE1 PHE 69 15.084 14.266 14.266 167 HE2 PHE 69 HE2 PHE 69 16.427 10.262 10.262 168 HZ PHE 69 HZ PHE 69 15.203 11.939 11.939 169 H ILE 70 H ILE 70 16.979 13.403 13.403 170 HA ILE 70 HA ILE 70 19.426 13.680 13.680 171 HB ILE 70 HB ILE 70 16.562 13.237 13.237 172 1HG1 ILE 70 2HG1 ILE 70 17.519 11.264 11.264 173 2HG1 ILE 70 1HG1 ILE 70 19.141 11.831 11.831 174 1HG2 ILE 70 3HG2 ILE 70 18.600 13.979 13.979 175 2HG2 ILE 70 2HG2 ILE 70 17.022 13.278 13.278 176 3HG2 ILE 70 1HG2 ILE 70 17.140 14.877 14.877 177 1HD1 ILE 70 3HD1 ILE 70 18.679 11.608 11.608 178 2HD1 ILE 70 2HD1 ILE 70 17.067 11.028 11.028 179 3HD1 ILE 70 1HD1 ILE 70 18.472 10.091 10.091 180 H HIS 71 H HIS 71 16.799 16.016 16.016 181 HA HIS 71 HA HIS 71 17.834 17.877 17.877 182 1HB HIS 71 2HB HIS 71 15.687 18.474 18.474 183 2HB HIS 71 1HB HIS 71 16.002 18.041 18.041 184 HD1 HIS 71 HD1 HIS 71 15.840 21.009 21.009 185 HD2 HIS 71 HD2 HIS 71 17.708 19.797 19.797 186 HE1 HIS 71 HE1 HIS 71 16.604 23.036 23.036 187 H PHE 72 H PHE 72 18.491 17.659 17.659 188 HA PHE 72 HA PHE 72 20.236 19.911 19.911 189 1HB PHE 72 2HB PHE 72 19.142 18.739 18.739 190 2HB PHE 72 1HB PHE 72 20.142 17.339 17.339 191 HD1 PHE 72 HD2 PHE 72 20.286 20.920 20.920 192 HD2 PHE 72 HD1 PHE 72 22.422 17.236 17.236 193 HE1 PHE 72 HE2 PHE 72 22.084 21.874 21.874 194 HE2 PHE 72 HE1 PHE 72 24.207 18.197 18.197 195 HZ PHE 72 HZ PHE 72 24.039 20.513 20.513 196 H ARG 73 H ARG 73 20.708 16.755 16.755 197 HA ARG 73 HA ARG 73 23.624 16.802 16.802 198 1HB ARG 73 2HB ARG 73 21.616 14.848 14.848 199 2HB ARG 73 1HB ARG 73 23.281 14.470 14.470 200 1HG ARG 73 2HG ARG 73 22.650 15.466 15.466 201 2HG ARG 73 1HG ARG 73 21.041 15.196 15.196 202 1HD ARG 73 2HD ARG 73 21.197 12.855 12.855 203 2HD ARG 73 1HD ARG 73 22.947 12.870 12.870 204 HE ARG 73 HE ARG 73 23.207 13.369 13.369 205 1HH1 ARG 73 2HH1 ARG 73 21.216 14.823 14.823 206 2HH1 ARG 73 1HH1 ARG 73 20.091 13.712 13.712 207 1HH2 ARG 73 1HH2 ARG 73 21.257 11.039 11.039 208 2HH2 ARG 73 2HH2 ARG 73 20.105 11.503 11.503 209 H ILE 74 H ILE 74 21.095 16.975 16.975 210 HA ILE 74 HA ILE 74 22.594 17.329 17.329 211 HB ILE 74 HB ILE 74 19.794 17.877 17.877 212 1HG1 ILE 74 2HG1 ILE 74 20.879 16.302 16.302 213 2HG1 ILE 74 1HG1 ILE 74 20.455 15.668 15.668 214 1HG2 ILE 74 2HG2 ILE 74 20.208 19.920 19.920 215 2HG2 ILE 74 1HG2 ILE 74 20.703 18.946 18.946 216 3HG2 ILE 74 3HG2 ILE 74 19.040 18.892 18.892 217 1HD1 ILE 74 1HD1 ILE 74 18.074 16.373 16.373 218 2HD1 ILE 74 3HD1 ILE 74 18.494 16.962 16.962 219 3HD1 ILE 74 2HD1 ILE 74 18.630 15.258 15.258 220 H GLY 75 H GLY 75 21.234 19.828 19.828 221 1HA GLY 75 2HA GLY 75 22.276 22.087 22.087 222 2HA GLY 75 1HA GLY 75 21.892 22.063 22.063 223 H CYS 76 H CYS 76 23.655 20.558 20.558 224 HA CYS 76 HA CYS 76 26.045 22.098 22.098 225 1HB CYS 76 2HB CYS 76 25.325 20.616 20.616 226 2HB CYS 76 1HB CYS 76 25.597 19.210 19.210 227 HG CYS 76 HG CYS 76 27.756 20.784 20.784 228 H ARG 77 H ARG 77 25.451 18.949 18.949 229 HA ARG 77 HA ARG 77 28.004 18.584 18.584 230 1HB ARG 77 2HB ARG 77 26.147 16.945 16.945 231 2HB ARG 77 1HB ARG 77 25.318 17.528 17.528 232 1HG ARG 77 2HG ARG 77 27.148 16.721 16.721 233 2HG ARG 77 1HG ARG 77 28.101 16.311 16.311 234 1HD ARG 77 2HD ARG 77 26.028 14.878 14.878 235 2HD ARG 77 1HD ARG 77 25.481 15.049 15.049 236 HE ARG 77 HE ARG 77 27.313 13.678 13.678 237 1HH1 ARG 77 1HH2 ARG 77 29.732 13.983 13.983 238 2HH1 ARG 77 2HH2 ARG 77 29.995 13.142 13.142 239 1HH2 ARG 77 2HH1 ARG 77 26.541 12.920 12.920 240 2HH2 ARG 77 1HH1 ARG 77 28.102 12.518 12.518 241 H HIS 78 H HIS 78 25.233 20.410 20.410 242 HA HIS 78 HA HIS 78 26.006 20.707 20.707 243 1HB HIS 78 2HB HIS 78 23.670 21.178 21.178 244 2HB HIS 78 1HB HIS 78 24.261 22.535 22.535 245 HD1 HIS 78 HD1 HIS 78 24.482 24.743 24.743 246 HD2 HIS 78 HD2 HIS 78 24.096 21.413 21.413 247 HE1 HIS 78 HE1 HIS 78 24.211 25.504 25.504 248 H SER 79 H SER 79 26.908 22.199 22.199 249 HA SER 79 HA SER 79 28.778 23.546 23.546 250 1HB SER 79 2HB SER 79 29.704 22.695 22.695 251 2HB SER 79 1HB SER 79 29.115 24.245 24.245 252 HG SER 79 HG SER 79 31.341 23.858 23.858 253 H ARG 80 H ARG 80 26.852 24.696 24.696 254 HA ARG 80 HA ARG 80 26.258 27.209 27.209 255 1HB ARG 80 2HB ARG 80 24.661 25.712 25.712 256 2HB ARG 80 1HB ARG 80 24.186 27.268 27.268 257 1HG ARG 80 2HG ARG 80 24.151 26.281 26.281 258 2HG ARG 80 1HG ARG 80 24.636 24.727 24.727 259 1HD ARG 80 2HD ARG 80 22.573 24.553 24.553 260 2HD ARG 80 1HD ARG 80 22.100 26.186 26.186 261 HE ARG 80 HE ARG 80 22.415 24.004 24.004 262 1HH1 ARG 80 2HH1 ARG 80 21.755 25.985 25.985 263 2HH1 ARG 80 1HH1 ARG 80 20.067 26.332 26.332 264 1HH2 ARG 80 1HH2 ARG 80 19.852 24.667 24.667 265 2HH2 ARG 80 2HH2 ARG 80 18.945 25.550 25.550 266 H ILE 81 H ILE 81 28.333 28.010 28.010 267 HA ILE 81 HA ILE 81 27.992 29.366 29.366 268 HB ILE 81 HB ILE 81 30.450 28.920 28.920 269 1HG1 ILE 81 2HG1 ILE 81 30.258 26.870 26.870 270 2HG1 ILE 81 1HG1 ILE 81 31.070 28.406 28.406 271 1HG2 ILE 81 3HG2 ILE 81 28.655 27.537 27.537 272 2HG2 ILE 81 2HG2 ILE 81 28.716 26.416 26.416 273 3HG2 ILE 81 1HG2 ILE 81 30.090 26.571 26.571 274 1HD1 ILE 81 2HD1 ILE 81 31.828 26.243 26.243 275 2HD1 ILE 81 1HD1 ILE 81 32.685 26.624 26.624 276 3HD1 ILE 81 3HD1 ILE 81 32.629 27.797 27.797 277 H GLY 82 H GLY 82 29.625 31.165 31.165 278 1HA GLY 82 2HA GLY 82 30.967 32.229 32.229 279 2HA GLY 82 1HA GLY 82 29.395 33.000 33.000 280 1HN NH2 83 1HT GLY 82 32.497 32.457 32.457 281 2HN NH2 83 2HT GLY 82 32.298 33.810 33.810 Start of MODEL 10 1 1H ACE 50 1HA ACE 50 -4.819 -4.312 -4.312 2 2H ACE 50 2HA ACE 50 -3.911 -4.846 -4.846 3 3H ACE 50 3HA ACE 50 -5.669 -4.990 -4.990 4 H TYR 50 H TYR 50 -6.574 -2.644 -2.644 5 HA TYR 50 HA TYR 50 -6.058 -0.934 -0.934 6 1HB TYR 50 2HB TYR 50 -7.810 -0.566 -0.566 7 2HB TYR 50 1HB TYR 50 -7.755 0.573 0.573 8 HD1 TYR 50 HD2 TYR 50 -8.658 -0.004 -0.004 9 HD2 TYR 50 HD1 TYR 50 -8.841 -2.830 -2.830 10 HE1 TYR 50 HE2 TYR 50 -10.263 -1.337 -1.337 11 HE2 TYR 50 HE1 TYR 50 -10.447 -4.158 -4.158 12 HH TYR 50 HH TYR 50 -11.078 -3.643 -3.643 13 H GLY 51 H GLY 51 -3.642 -1.090 -1.090 14 1HA GLY 51 2HA GLY 51 -3.096 1.065 1.065 15 2HA GLY 51 1HA GLY 51 -1.885 0.142 0.142 16 H ASP 52 H ASP 52 -4.330 2.649 2.649 17 HA ASP 52 HA ASP 52 -3.161 3.538 3.538 18 1HB ASP 52 2HB ASP 52 -5.075 5.107 5.107 19 2HB ASP 52 1HB ASP 52 -5.604 3.468 3.468 20 H THR 53 H THR 53 -4.087 5.692 5.692 21 HA THR 53 HA THR 53 -2.506 7.775 7.775 22 HB THR 53 HB THR 53 -3.172 7.001 7.001 23 HG1 THR 53 HG1 THR 53 -5.064 8.319 8.319 24 1HG2 THR 53 2HG2 THR 53 -3.345 9.668 9.668 25 2HG2 THR 53 1HG2 THR 53 -3.658 9.425 9.425 26 3HG2 THR 53 3HG2 THR 53 -2.030 9.277 9.277 27 H TRP 54 H TRP 54 -1.479 5.512 5.512 28 HA TRP 54 HA TRP 54 1.071 6.777 6.777 29 1HB TRP 54 2HB TRP 54 -0.083 4.178 4.178 30 2HB TRP 54 1HB TRP 54 1.663 4.375 4.375 31 HD1 TRP 54 HD1 TRP 54 -1.196 5.113 5.113 32 HE1 TRP 54 HE1 TRP 54 -0.705 6.924 6.924 33 HE3 TRP 54 HE3 TRP 54 3.033 6.891 6.891 34 HZ2 TRP 54 HZ2 TRP 54 1.205 8.838 8.838 35 HZ3 TRP 54 HZ3 TRP 54 4.207 8.773 8.773 36 HH2 TRP 54 HH2 TRP 54 3.287 9.742 9.742 37 H ALA 55 H ALA 55 0.372 3.605 3.605 38 HA ALA 55 HA ALA 55 2.994 3.227 3.227 39 1HB ALA 55 2HB ALA 55 1.340 1.395 1.395 40 2HB ALA 55 1HB ALA 55 0.372 2.154 2.154 41 3HB ALA 55 3HB ALA 55 1.965 1.521 1.521 42 H GLY 56 H GLY 56 0.066 4.643 4.643 43 1HA GLY 56 2HA GLY 56 1.044 5.000 5.000 44 2HA GLY 56 1HA GLY 56 -0.230 5.968 5.968 45 H VAL 57 H VAL 57 1.241 7.032 7.032 46 HA VAL 57 HA VAL 57 2.700 9.147 9.147 47 HB VAL 57 HB VAL 57 1.982 8.715 8.715 48 1HG1 VAL 57 1HG1 VAL 57 3.175 11.188 11.188 49 2HG1 VAL 57 3HG1 VAL 57 2.644 11.068 11.068 50 3HG1 VAL 57 2HG1 VAL 57 4.019 10.138 10.138 51 1HG2 VAL 57 2HG2 VAL 57 0.079 9.158 9.158 52 2HG2 VAL 57 1HG2 VAL 57 0.297 10.496 10.496 53 3HG2 VAL 57 3HG2 VAL 57 0.887 10.607 10.607 54 H GLU 58 H GLU 58 3.463 6.554 6.554 55 HA GLU 58 HA GLU 58 6.237 7.342 7.342 56 1HB GLU 58 2HB GLU 58 4.614 4.781 4.781 57 2HB GLU 58 1HB GLU 58 6.332 4.788 4.788 58 1HG GLU 58 2HG GLU 58 4.358 6.775 6.775 59 2HG GLU 58 1HG GLU 58 4.797 5.265 5.265 60 H ALA 59 H ALA 59 4.362 5.815 5.815 61 HA ALA 59 HA ALA 59 6.603 4.586 4.586 62 1HB ALA 59 1HB ALA 59 3.701 5.027 5.027 63 2HB ALA 59 3HB ALA 59 4.869 4.050 4.050 64 3HB ALA 59 2HB ALA 59 4.343 3.565 3.565 65 H ILE 60 H ILE 60 4.611 7.477 7.477 66 HA ILE 60 HA ILE 60 5.912 8.248 8.248 67 HB ILE 60 HB ILE 60 4.753 10.518 10.518 68 1HG1 ILE 60 2HG1 ILE 60 3.039 9.337 9.337 69 2HG1 ILE 60 1HG1 ILE 60 4.580 9.930 9.930 70 1HG2 ILE 60 1HG2 ILE 60 2.980 8.037 8.037 71 2HG2 ILE 60 3HG2 ILE 60 2.467 9.632 9.632 72 3HG2 ILE 60 2HG2 ILE 60 3.687 8.764 8.764 73 1HD1 ILE 60 2HD1 ILE 60 4.120 12.131 12.131 74 2HD1 ILE 60 1HD1 ILE 60 2.530 11.538 11.538 75 3HD1 ILE 60 3HD1 ILE 60 2.952 11.728 11.728 76 H ILE 61 H ILE 61 6.150 8.789 8.789 77 HA ILE 61 HA ILE 61 7.921 10.924 10.924 78 HB ILE 61 HB ILE 61 7.133 8.771 8.771 79 1HG1 ILE 61 2HG1 ILE 61 7.707 11.726 11.726 80 2HG1 ILE 61 1HG1 ILE 61 6.151 11.061 11.061 81 1HG2 ILE 61 3HG2 ILE 61 9.820 9.952 9.952 82 2HG2 ILE 61 2HG2 ILE 61 8.814 9.035 9.035 83 3HG2 ILE 61 1HG2 ILE 61 9.414 8.266 8.266 84 1HD1 ILE 61 2HD1 ILE 61 6.068 9.762 9.762 85 2HD1 ILE 61 1HD1 ILE 61 7.594 10.466 10.466 86 3HD1 ILE 61 3HD1 ILE 61 6.192 11.489 11.489 87 H ARG 62 H ARG 62 8.377 7.640 7.640 88 HA ARG 62 HA ARG 62 11.255 7.519 7.519 89 1HB ARG 62 2HB ARG 62 9.692 5.515 5.515 90 2HB ARG 62 1HB ARG 62 9.498 5.890 5.890 91 1HG ARG 62 2HG ARG 62 11.861 5.529 5.529 92 2HG ARG 62 1HG ARG 62 12.206 5.302 5.302 93 1HD ARG 62 2HD ARG 62 10.442 3.512 3.512 94 2HD ARG 62 1HD ARG 62 12.072 3.132 3.132 95 HE ARG 62 HE ARG 62 9.663 3.289 3.289 96 1HH1 ARG 62 2HH1 ARG 62 12.270 1.398 1.398 97 2HH1 ARG 62 1HH1 ARG 62 12.752 1.000 1.000 98 1HH2 ARG 62 1HH2 ARG 62 10.552 3.299 3.299 99 2HH2 ARG 62 2HH2 ARG 62 11.744 2.087 2.087 100 H ILE 63 H ILE 63 9.391 7.986 7.986 101 HA ILE 63 HA ILE 63 11.846 8.610 8.610 102 HB ILE 63 HB ILE 63 10.076 9.129 9.129 103 1HG1 ILE 63 2HG1 ILE 63 7.927 7.858 7.858 104 2HG1 ILE 63 1HG1 ILE 63 8.205 7.684 7.684 105 1HG2 ILE 63 1HG2 ILE 63 11.478 7.103 7.103 106 2HG2 ILE 63 3HG2 ILE 63 10.342 6.351 6.351 107 3HG2 ILE 63 2HG2 ILE 63 9.870 6.681 6.681 108 1HD1 ILE 63 3HD1 ILE 63 7.817 10.302 10.302 109 2HD1 ILE 63 2HD1 ILE 63 6.655 9.515 9.515 110 3HD1 ILE 63 1HD1 ILE 63 8.109 10.191 10.191 111 H LEU 64 H LEU 64 9.356 10.432 10.432 112 HA LEU 64 HA LEU 64 10.032 12.914 12.914 113 1HB LEU 64 2HB LEU 64 7.789 12.371 12.371 114 2HB LEU 64 1HB LEU 64 8.558 11.975 11.975 115 HG LEU 64 HG LEU 64 9.228 14.203 14.203 116 1HD1 LEU 64 2HD1 LEU 64 7.762 14.794 14.794 117 2HD1 LEU 64 1HD1 LEU 64 8.376 16.028 16.028 118 3HD1 LEU 64 3HD1 LEU 64 9.491 14.959 14.959 119 1HD2 LEU 64 3HD2 LEU 64 6.966 13.479 13.479 120 2HD2 LEU 64 2HD2 LEU 64 6.895 15.162 15.162 121 3HD2 LEU 64 1HD2 LEU 64 6.262 13.927 13.927 122 H GLN 65 H GLN 65 11.252 11.044 11.044 123 HA GLN 65 HA GLN 65 12.828 13.380 13.380 124 1HB GLN 65 2HB GLN 65 12.447 10.540 10.540 125 2HB GLN 65 1HB GLN 65 13.982 11.273 11.273 126 1HG GLN 65 2HG GLN 65 12.594 11.760 11.760 127 2HG GLN 65 1HG GLN 65 12.775 13.258 13.258 128 1HE2 GLN 65 2HE2 GLN 65 9.205 12.910 12.910 129 2HE2 GLN 65 1HE2 GLN 65 10.662 12.948 12.948 130 H GLN 66 H GLN 66 13.387 10.190 10.190 131 HA GLN 66 HA GLN 66 16.134 10.591 10.591 132 1HB GLN 66 2HB GLN 66 13.938 9.004 9.004 133 2HB GLN 66 1HB GLN 66 15.563 8.907 8.907 134 1HG GLN 66 2HG GLN 66 16.417 8.364 8.364 135 2HG GLN 66 1HG GLN 66 14.754 8.375 8.375 136 1HE2 GLN 66 2HE2 GLN 66 13.941 5.334 5.334 137 2HE2 GLN 66 1HE2 GLN 66 13.275 6.832 6.832 138 H LEU 67 H LEU 67 13.481 11.461 11.461 139 HA LEU 67 HA LEU 67 15.202 12.526 12.526 140 1HB LEU 67 2HB LEU 67 12.248 13.048 13.048 141 2HB LEU 67 1HB LEU 67 13.053 13.444 13.444 142 HG LEU 67 HG LEU 67 12.957 10.604 10.604 143 1HD1 LEU 67 2HD1 LEU 67 10.669 11.419 11.419 144 2HD1 LEU 67 1HD1 LEU 67 11.252 11.864 11.864 145 3HD1 LEU 67 3HD1 LEU 67 11.193 10.174 10.174 146 1HD2 LEU 67 3HD2 LEU 67 13.706 11.616 11.616 147 2HD2 LEU 67 2HD2 LEU 67 14.835 10.992 10.992 148 3HD2 LEU 67 1HD2 LEU 67 13.633 9.930 9.930 149 H LEU 68 H LEU 68 13.686 13.821 13.821 150 HA LEU 68 HA LEU 68 14.277 16.552 16.552 151 1HB LEU 68 2HB LEU 68 12.654 16.069 16.069 152 2HB LEU 68 1HB LEU 68 13.767 14.988 14.988 153 HG LEU 68 HG LEU 68 15.239 16.782 16.782 154 1HD1 LEU 68 2HD1 LEU 68 13.084 18.623 18.623 155 2HD1 LEU 68 1HD1 LEU 68 14.472 19.213 19.213 156 3HD1 LEU 68 3HD1 LEU 68 14.712 18.401 18.401 157 1HD2 LEU 68 1HD2 LEU 68 12.390 17.287 17.287 158 2HD2 LEU 68 3HD2 LEU 68 13.566 16.216 16.216 159 3HD2 LEU 68 2HD2 LEU 68 13.816 17.950 17.950 160 H PHE 69 H PHE 69 16.110 13.739 13.739 161 HA PHE 69 HA PHE 69 18.437 15.343 15.343 162 1HB PHE 69 2HB PHE 69 18.246 12.338 12.338 163 2HB PHE 69 1HB PHE 69 19.532 13.084 13.084 164 HD1 PHE 69 HD1 PHE 69 17.108 14.772 14.772 165 HD2 PHE 69 HD2 PHE 69 18.193 10.696 10.696 166 HE1 PHE 69 HE1 PHE 69 15.935 14.132 14.132 167 HE2 PHE 69 HE2 PHE 69 17.011 10.058 10.058 168 HZ PHE 69 HZ PHE 69 15.879 11.774 11.774 169 H ILE 70 H ILE 70 17.385 13.370 13.370 170 HA ILE 70 HA ILE 70 19.762 13.730 13.730 171 HB ILE 70 HB ILE 70 16.931 13.460 13.460 172 1HG1 ILE 70 2HG1 ILE 70 16.952 11.571 11.571 173 2HG1 ILE 70 1HG1 ILE 70 17.572 10.910 10.910 174 1HG2 ILE 70 3HG2 ILE 70 19.656 12.496 12.496 175 2HG2 ILE 70 2HG2 ILE 70 18.135 12.240 12.240 176 3HG2 ILE 70 1HG2 ILE 70 18.762 13.858 13.858 177 1HD1 ILE 70 1HD1 ILE 70 19.906 11.156 11.156 178 2HD1 ILE 70 3HD1 ILE 70 19.277 11.816 11.816 179 3HD1 ILE 70 2HD1 ILE 70 18.910 10.168 10.168 180 H HIS 71 H HIS 71 16.956 15.901 15.901 181 HA HIS 71 HA HIS 71 17.687 17.555 17.555 182 1HB HIS 71 2HB HIS 71 16.167 19.125 19.125 183 2HB HIS 71 1HB HIS 71 15.576 17.712 17.712 184 HD1 HIS 71 HD1 HIS 71 15.286 20.771 20.771 185 HD2 HIS 71 HD2 HIS 71 17.830 17.945 17.945 186 HE1 HIS 71 HE1 HIS 71 15.857 21.451 21.451 187 H PHE 72 H PHE 72 19.218 17.060 17.060 188 HA PHE 72 HA PHE 72 20.800 19.531 19.531 189 1HB PHE 72 2HB PHE 72 19.899 18.309 18.309 190 2HB PHE 72 1HB PHE 72 21.298 17.282 17.282 191 HD1 PHE 72 HD2 PHE 72 23.633 18.506 18.506 192 HD2 PHE 72 HD1 PHE 72 20.076 20.400 20.400 193 HE1 PHE 72 HE2 PHE 72 24.973 20.253 20.253 194 HE2 PHE 72 HE1 PHE 72 21.417 22.146 22.146 195 HZ PHE 72 HZ PHE 72 23.875 22.078 22.078 196 H ARG 73 H ARG 73 20.923 16.408 16.408 197 HA ARG 73 HA ARG 73 23.860 16.392 16.392 198 1HB ARG 73 2HB ARG 73 21.672 14.299 14.299 199 2HB ARG 73 1HB ARG 73 23.402 14.003 14.003 200 1HG ARG 73 2HG ARG 73 23.467 15.173 15.173 201 2HG ARG 73 1HG ARG 73 21.763 14.886 14.886 202 1HD ARG 73 2HD ARG 73 21.948 12.522 12.522 203 2HD ARG 73 1HD ARG 73 23.654 12.579 12.579 204 HE ARG 73 HE ARG 73 23.054 13.950 13.950 205 1HH1 ARG 73 1HH2 ARG 73 25.049 11.779 11.779 206 2HH1 ARG 73 2HH2 ARG 73 25.212 10.698 10.698 207 1HH2 ARG 73 2HH1 ARG 73 22.669 12.294 12.294 208 2HH2 ARG 73 1HH1 ARG 73 23.806 10.997 10.997 209 H ILE 74 H ILE 74 20.949 17.086 17.086 210 HA ILE 74 HA ILE 74 21.864 16.982 16.982 211 HB ILE 74 HB ILE 74 19.185 17.475 17.475 212 1HG1 ILE 74 2HG1 ILE 74 20.004 15.497 15.497 213 2HG1 ILE 74 1HG1 ILE 74 19.983 15.165 15.165 214 1HG2 ILE 74 1HG2 ILE 74 19.348 19.159 19.159 215 2HG2 ILE 74 3HG2 ILE 74 19.726 17.862 17.862 216 3HG2 ILE 74 2HG2 ILE 74 18.147 17.946 17.946 217 1HD1 ILE 74 1HD1 ILE 74 17.490 15.655 15.655 218 2HD1 ILE 74 3HD1 ILE 74 17.551 15.968 15.968 219 3HD1 ILE 74 2HD1 ILE 74 17.885 14.366 14.366 220 H GLY 75 H GLY 75 20.221 19.364 19.364 221 1HA GLY 75 2HA GLY 75 20.814 21.639 21.639 222 2HA GLY 75 1HA GLY 75 20.531 21.660 21.660 223 H CYS 76 H CYS 76 22.410 20.997 20.997 224 HA CYS 76 HA CYS 76 24.540 22.813 22.813 225 1HB CYS 76 2HB CYS 76 23.816 21.626 21.626 226 2HB CYS 76 1HB CYS 76 24.612 20.196 20.196 227 HG CYS 76 HG CYS 76 26.845 21.115 21.115 228 H ARG 77 H ARG 77 24.125 19.912 19.912 229 HA ARG 77 HA ARG 77 27.042 19.667 19.667 230 1HB ARG 77 2HB ARG 77 25.568 17.709 17.709 231 2HB ARG 77 1HB ARG 77 24.817 17.819 17.819 232 1HG ARG 77 2HG ARG 77 26.908 17.319 17.319 233 2HG ARG 77 1HG ARG 77 27.798 17.368 17.368 234 1HD ARG 77 2HD ARG 77 26.402 15.471 15.471 235 2HD ARG 77 1HD ARG 77 25.536 15.435 15.435 236 HE ARG 77 HE ARG 77 28.409 15.173 15.173 237 1HH1 ARG 77 2HH1 ARG 77 25.528 13.835 13.835 238 2HH1 ARG 77 1HH1 ARG 77 25.997 12.173 12.173 239 1HH2 ARG 77 1HH2 ARG 77 29.073 12.967 12.967 240 2HH2 ARG 77 2HH2 ARG 77 28.060 11.678 11.678 241 H HIS 78 H HIS 78 23.954 20.405 20.405 242 HA HIS 78 HA HIS 78 24.859 20.224 20.224 243 1HB HIS 78 2HB HIS 78 22.685 20.875 20.875 244 2HB HIS 78 1HB HIS 78 22.356 20.703 20.703 245 HD1 HIS 78 HD1 HIS 78 23.387 23.319 23.319 246 HD2 HIS 78 HD2 HIS 78 21.662 23.023 23.023 247 HE1 HIS 78 HE1 HIS 78 22.579 25.575 25.575 248 H SER 79 H SER 79 24.985 22.499 22.499 249 HA SER 79 HA SER 79 26.402 24.349 24.349 250 1HB SER 79 2HB SER 79 28.039 23.267 23.267 251 2HB SER 79 1HB SER 79 27.252 24.187 24.187 252 HG SER 79 HG SER 79 29.091 25.182 25.182 253 H ARG 80 H ARG 80 25.002 25.932 25.932 254 HA ARG 80 HA ARG 80 23.103 26.982 26.982 255 1HB ARG 80 2HB ARG 80 24.513 28.271 28.271 256 2HB ARG 80 1HB ARG 80 23.179 29.040 29.040 257 1HG ARG 80 2HG ARG 80 21.872 26.816 26.816 258 2HG ARG 80 1HG ARG 80 23.188 26.423 26.423 259 1HD ARG 80 2HD ARG 80 21.337 27.546 27.546 260 2HD ARG 80 1HD ARG 80 22.787 28.539 28.539 261 HE ARG 80 HE ARG 80 21.437 30.182 30.182 262 1HH1 ARG 80 1HH2 ARG 80 21.603 29.457 29.457 263 2HH1 ARG 80 2HH2 ARG 80 20.012 28.968 28.968 264 1HH2 ARG 80 2HH1 ARG 80 18.986 28.519 28.519 265 2HH2 ARG 80 1HH1 ARG 80 18.460 28.436 28.436 266 H ILE 81 H ILE 81 26.466 27.487 27.487 267 HA ILE 81 HA ILE 81 26.227 30.133 30.133 268 HB ILE 81 HB ILE 81 28.667 28.287 28.287 269 1HG1 ILE 81 2HG1 ILE 81 28.036 28.422 28.422 270 2HG1 ILE 81 1HG1 ILE 81 29.416 29.454 29.454 271 1HG2 ILE 81 2HG2 ILE 81 28.421 31.336 31.336 272 2HG2 ILE 81 1HG2 ILE 81 29.931 30.445 30.445 273 3HG2 ILE 81 3HG2 ILE 81 28.829 30.299 30.299 274 1HD1 ILE 81 2HD1 ILE 81 27.904 31.468 31.468 275 2HD1 ILE 81 1HD1 ILE 81 26.516 30.420 30.420 276 3HD1 ILE 81 3HD1 ILE 81 27.734 30.582 30.582 277 H GLY 82 H GLY 82 24.524 28.761 28.761 278 1HA GLY 82 2HA GLY 82 25.502 27.234 27.234 279 2HA GLY 82 1HA GLY 82 23.849 27.803 27.803 280 1HN NH2 83 1HT GLY 82 27.063 29.335 29.335 281 2HN NH2 83 2HT GLY 82 26.493 30.410 30.410 Start of MODEL 11 1 1H ACE 50 1HA ACE 50 2.201 -2.142 -2.142 2 2H ACE 50 2HA ACE 50 2.592 -0.510 -0.510 3 3H ACE 50 3HA ACE 50 1.078 -1.264 -1.264 4 H TYR 50 H TYR 50 0.143 -2.302 -2.302 5 HA TYR 50 HA TYR 50 -1.097 -1.894 -1.894 6 1HB TYR 50 2HB TYR 50 1.056 0.220 0.220 7 2HB TYR 50 1HB TYR 50 -0.113 -0.381 -0.381 8 HD1 TYR 50 HD1 TYR 50 0.086 -2.682 -2.682 9 HD2 TYR 50 HD2 TYR 50 2.904 -1.217 -1.217 10 HE1 TYR 50 HE1 TYR 50 1.577 -4.549 -4.549 11 HE2 TYR 50 HE2 TYR 50 4.391 -3.095 -3.095 12 HH TYR 50 HH TYR 50 3.455 -5.707 -5.707 13 H GLY 51 H GLY 51 -0.027 1.312 1.312 14 1HA GLY 51 2HA GLY 51 -2.847 2.327 2.327 15 2HA GLY 51 1HA GLY 51 -1.405 3.334 3.334 16 H ASP 52 H ASP 52 -3.422 1.467 1.467 17 HA ASP 52 HA ASP 52 -2.464 1.495 1.495 18 1HB ASP 52 2HB ASP 52 -4.763 2.219 2.219 19 2HB ASP 52 1HB ASP 52 -4.775 0.936 0.936 20 H THR 53 H THR 53 -3.861 4.645 4.645 21 HA THR 53 HA THR 53 -3.006 6.050 6.050 22 HB THR 53 HB THR 53 -4.785 6.916 6.916 23 HG1 THR 53 HG1 THR 53 -4.148 8.799 8.799 24 1HG2 THR 53 2HG2 THR 53 -3.611 6.315 6.315 25 2HG2 THR 53 1HG2 THR 53 -2.437 7.581 7.581 26 3HG2 THR 53 3HG2 THR 53 -4.118 7.989 7.989 27 H TRP 54 H TRP 54 -1.445 5.562 5.562 28 HA TRP 54 HA TRP 54 0.831 7.247 7.247 29 1HB TRP 54 2HB TRP 54 0.242 4.892 4.892 30 2HB TRP 54 1HB TRP 54 1.918 5.343 5.343 31 HD1 TRP 54 HD1 TRP 54 -1.092 6.410 6.410 32 HE1 TRP 54 HE1 TRP 54 -0.620 8.549 8.549 33 HE3 TRP 54 HE3 TRP 54 3.178 7.514 7.514 34 HZ2 TRP 54 HZ2 TRP 54 1.390 10.491 10.491 35 HZ3 TRP 54 HZ3 TRP 54 4.434 9.574 9.574 36 HH2 TRP 54 HH2 TRP 54 3.522 11.054 11.054 37 H ALA 55 H ALA 55 0.290 3.858 3.858 38 HA ALA 55 HA ALA 55 2.861 3.209 3.209 39 1HB ALA 55 1HB ALA 55 1.148 1.541 1.541 40 2HB ALA 55 3HB ALA 55 0.133 2.047 2.047 41 3HB ALA 55 2HB ALA 55 1.683 1.262 1.262 42 H GLY 56 H GLY 56 -0.068 4.441 4.441 43 1HA GLY 56 2HA GLY 56 0.869 4.412 4.412 44 2HA GLY 56 1HA GLY 56 -0.401 5.477 5.477 45 H VAL 57 H VAL 57 1.016 6.846 6.846 46 HA VAL 57 HA VAL 57 2.431 8.839 8.839 47 HB VAL 57 HB VAL 57 2.140 8.588 8.588 48 1HG1 VAL 57 1HG1 VAL 57 2.942 11.009 11.009 49 2HG1 VAL 57 3HG1 VAL 57 2.695 11.014 11.014 50 3HG1 VAL 57 2HG1 VAL 57 4.024 10.106 10.106 51 1HG2 VAL 57 1HG2 VAL 57 -0.061 8.843 8.843 52 2HG2 VAL 57 3HG2 VAL 57 0.306 10.271 10.271 53 3HG2 VAL 57 2HG2 VAL 57 0.554 10.271 10.271 54 H GLU 58 H GLU 58 3.450 6.333 6.333 55 HA GLU 58 HA GLU 58 6.207 7.215 7.215 56 1HB GLU 58 2HB GLU 58 4.757 5.334 5.334 57 2HB GLU 58 1HB GLU 58 5.549 4.256 4.256 58 1HG GLU 58 2HG GLU 58 6.884 6.228 6.228 59 2HG GLU 58 1HG GLU 58 6.824 4.494 4.494 60 H ALA 59 H ALA 59 4.224 5.859 5.859 61 HA ALA 59 HA ALA 59 6.354 4.615 4.615 62 1HB ALA 59 2HB ALA 59 4.141 3.535 3.535 63 2HB ALA 59 1HB ALA 59 3.387 4.949 4.949 64 3HB ALA 59 3HB ALA 59 4.492 3.980 3.980 65 H ILE 60 H ILE 60 4.403 7.520 7.520 66 HA ILE 60 HA ILE 60 5.362 8.290 8.290 67 HB ILE 60 HB ILE 60 4.195 10.530 10.530 68 1HG1 ILE 60 2HG1 ILE 60 2.524 9.271 9.271 69 2HG1 ILE 60 1HG1 ILE 60 4.099 9.780 9.780 70 1HG2 ILE 60 2HG2 ILE 60 2.567 7.970 7.970 71 2HG2 ILE 60 1HG2 ILE 60 1.934 9.547 9.547 72 3HG2 ILE 60 3HG2 ILE 60 3.167 8.785 8.785 73 1HD1 ILE 60 1HD1 ILE 60 2.113 11.561 11.561 74 2HD1 ILE 60 3HD1 ILE 60 2.489 11.623 11.623 75 3HD1 ILE 60 2HD1 ILE 60 3.712 12.056 12.056 76 H ILE 61 H ILE 61 5.891 8.939 8.939 77 HA ILE 61 HA ILE 61 7.647 11.104 11.104 78 HB ILE 61 HB ILE 61 6.785 9.253 9.253 79 1HG1 ILE 61 2HG1 ILE 61 6.662 11.214 11.214 80 2HG1 ILE 61 1HG1 ILE 61 7.658 12.126 12.126 81 1HG2 ILE 61 2HG2 ILE 61 9.569 10.253 10.253 82 2HG2 ILE 61 1HG2 ILE 61 8.511 9.581 9.581 83 3HG2 ILE 61 3HG2 ILE 61 9.017 8.583 8.583 84 1HD1 ILE 61 2HD1 ILE 61 4.892 10.998 10.998 85 2HD1 ILE 61 1HD1 ILE 61 5.244 12.681 12.681 86 3HD1 ILE 61 3HD1 ILE 61 5.840 11.946 11.946 87 H ARG 62 H ARG 62 8.133 7.681 7.681 88 HA ARG 62 HA ARG 62 11.034 7.793 7.793 89 1HB ARG 62 2HB ARG 62 11.047 5.507 5.507 90 2HB ARG 62 1HB ARG 62 9.485 5.674 5.674 91 1HG ARG 62 2HG ARG 62 8.621 6.186 6.186 92 2HG ARG 62 1HG ARG 62 10.137 5.483 5.483 93 1HD ARG 62 2HD ARG 62 8.116 4.041 4.041 94 2HD ARG 62 1HD ARG 62 8.287 3.808 3.808 95 HE ARG 62 HE ARG 62 10.676 3.315 3.315 96 1HH1 ARG 62 1HH2 ARG 62 7.964 1.604 1.604 97 2HH1 ARG 62 2HH2 ARG 62 8.575 0.262 0.262 98 1HH2 ARG 62 2HH1 ARG 62 11.584 1.880 1.880 99 2HH2 ARG 62 1HH1 ARG 62 10.676 0.428 0.428 100 H ILE 63 H ILE 63 9.047 7.926 7.926 101 HA ILE 63 HA ILE 63 11.424 8.267 8.267 102 HB ILE 63 HB ILE 63 9.532 8.737 8.737 103 1HG1 ILE 63 2HG1 ILE 63 7.392 7.512 7.512 104 2HG1 ILE 63 1HG1 ILE 63 7.785 7.490 7.490 105 1HG2 ILE 63 1HG2 ILE 63 10.889 6.688 6.688 106 2HG2 ILE 63 3HG2 ILE 63 9.855 6.019 6.019 107 3HG2 ILE 63 2HG2 ILE 63 9.226 6.284 6.284 108 1HD1 ILE 63 1HD1 ILE 63 7.337 9.954 9.954 109 2HD1 ILE 63 3HD1 ILE 63 6.253 9.322 9.322 110 3HD1 ILE 63 2HD1 ILE 63 7.774 10.016 10.016 111 H LEU 64 H LEU 64 9.098 10.413 10.413 112 HA LEU 64 HA LEU 64 9.849 12.694 12.694 113 1HB LEU 64 2HB LEU 64 7.602 12.380 12.380 114 2HB LEU 64 1HB LEU 64 8.375 12.128 12.128 115 HG LEU 64 HG LEU 64 9.157 14.337 14.337 116 1HD1 LEU 64 1HD1 LEU 64 7.687 14.700 14.700 117 2HD1 LEU 64 3HD1 LEU 64 8.384 16.020 16.020 118 3HD1 LEU 64 2HD1 LEU 64 9.428 14.804 14.804 119 1HD2 LEU 64 3HD2 LEU 64 6.179 14.147 14.147 120 2HD2 LEU 64 2HD2 LEU 64 6.915 13.878 13.878 121 3HD2 LEU 64 1HD2 LEU 64 6.914 15.486 15.486 122 H GLN 65 H GLN 65 11.083 11.047 11.047 123 HA GLN 65 HA GLN 65 12.760 13.387 13.387 124 1HB GLN 65 2HB GLN 65 12.330 10.609 10.609 125 2HB GLN 65 1HB GLN 65 13.856 11.399 11.399 126 1HG GLN 65 2HG GLN 65 12.282 11.897 11.897 127 2HG GLN 65 1HG GLN 65 12.663 13.370 13.370 128 1HE2 GLN 65 2HE2 GLN 65 9.238 13.413 13.413 129 2HE2 GLN 65 1HE2 GLN 65 10.810 13.511 13.511 130 H GLN 66 H GLN 66 13.187 10.073 10.073 131 HA GLN 66 HA GLN 66 15.932 10.358 10.358 132 1HB GLN 66 2HB GLN 66 13.641 8.681 8.681 133 2HB GLN 66 1HB GLN 66 15.223 8.497 8.497 134 1HG GLN 66 2HG GLN 66 16.220 8.051 8.051 135 2HG GLN 66 1HG GLN 66 14.654 8.308 8.308 136 1HE2 GLN 66 2HE2 GLN 66 13.389 5.131 5.131 137 2HE2 GLN 66 1HE2 GLN 66 12.898 6.743 6.743 138 H LEU 67 H LEU 67 13.196 11.368 11.368 139 HA LEU 67 HA LEU 67 14.931 12.141 12.141 140 1HB LEU 67 2HB LEU 67 11.970 12.671 12.671 141 2HB LEU 67 1HB LEU 67 12.772 13.001 13.001 142 HG LEU 67 HG LEU 67 12.743 10.239 10.239 143 1HD1 LEU 67 3HD1 LEU 67 10.972 11.315 11.315 144 2HD1 LEU 67 2HD1 LEU 67 10.985 9.655 9.655 145 3HD1 LEU 67 1HD1 LEU 67 10.426 10.936 10.936 146 1HD2 LEU 67 2HD2 LEU 67 13.422 11.085 11.085 147 2HD2 LEU 67 1HD2 LEU 67 14.599 10.588 10.588 148 3HD2 LEU 67 3HD2 LEU 67 13.428 9.441 9.441 149 H LEU 68 H LEU 68 13.475 13.720 13.720 150 HA LEU 68 HA LEU 68 14.003 16.400 16.400 151 1HB LEU 68 2HB LEU 68 12.364 16.037 16.037 152 2HB LEU 68 1HB LEU 68 13.501 15.050 15.050 153 HG LEU 68 HG LEU 68 14.914 16.895 16.895 154 1HD1 LEU 68 1HD1 LEU 68 12.771 18.629 18.629 155 2HD1 LEU 68 3HD1 LEU 68 14.125 19.284 19.284 156 3HD1 LEU 68 2HD1 LEU 68 14.420 18.400 18.400 157 1HD2 LEU 68 1HD2 LEU 68 13.189 16.420 16.420 158 2HD2 LEU 68 3HD2 LEU 68 13.425 18.155 18.155 159 3HD2 LEU 68 2HD2 LEU 68 12.026 17.429 17.429 160 H PHE 69 H PHE 69 15.785 13.703 13.703 161 HA PHE 69 HA PHE 69 18.023 15.303 15.303 162 1HB PHE 69 2HB PHE 69 17.938 12.379 12.379 163 2HB PHE 69 1HB PHE 69 19.275 13.108 13.108 164 HD1 PHE 69 HD1 PHE 69 16.747 14.579 14.579 165 HD2 PHE 69 HD2 PHE 69 18.267 10.672 10.672 166 HE1 PHE 69 HE1 PHE 69 15.800 13.780 13.780 167 HE2 PHE 69 HE2 PHE 69 17.312 9.877 9.877 168 HZ PHE 69 HZ PHE 69 16.075 11.424 11.424 169 H ILE 70 H ILE 70 17.297 13.483 13.483 170 HA ILE 70 HA ILE 70 19.714 13.875 13.875 171 HB ILE 70 HB ILE 70 17.016 13.992 13.992 172 1HG1 ILE 70 2HG1 ILE 70 16.780 12.199 12.199 173 2HG1 ILE 70 1HG1 ILE 70 17.147 11.429 11.429 174 1HG2 ILE 70 1HG2 ILE 70 19.118 14.188 14.188 175 2HG2 ILE 70 3HG2 ILE 70 19.704 12.681 12.681 176 3HG2 ILE 70 2HG2 ILE 70 18.282 12.692 12.692 177 1HD1 ILE 70 3HD1 ILE 70 19.544 11.177 11.177 178 2HD1 ILE 70 2HD1 ILE 70 19.060 11.915 11.915 179 3HD1 ILE 70 1HD1 ILE 70 18.362 10.391 10.391 180 H HIS 71 H HIS 71 16.979 16.069 16.069 181 HA HIS 71 HA HIS 71 17.767 18.015 18.015 182 1HB HIS 71 2HB HIS 71 15.683 18.518 18.518 183 2HB HIS 71 1HB HIS 71 16.273 18.038 18.038 184 HD1 HIS 71 HD1 HIS 71 15.592 21.055 21.055 185 HD2 HIS 71 HD2 HIS 71 18.171 19.820 19.820 186 HE1 HIS 71 HE1 HIS 71 16.459 23.078 23.078 187 H PHE 72 H PHE 72 19.016 17.435 17.435 188 HA PHE 72 HA PHE 72 20.782 19.748 19.748 189 1HB PHE 72 2HB PHE 72 19.647 18.488 18.488 190 2HB PHE 72 1HB PHE 72 20.959 17.352 17.352 191 HD1 PHE 72 HD1 PHE 72 22.730 20.227 20.227 192 HD2 PHE 72 HD2 PHE 72 20.591 18.483 18.483 193 HE1 PHE 72 HE1 PHE 72 24.045 21.542 21.542 194 HE2 PHE 72 HE2 PHE 72 21.909 19.802 19.802 195 HZ PHE 72 HZ PHE 72 23.647 21.341 21.341 196 H ARG 73 H ARG 73 20.906 16.602 16.602 197 HA ARG 73 HA ARG 73 23.846 16.381 16.381 198 1HB ARG 73 2HB ARG 73 21.796 14.577 14.577 199 2HB ARG 73 1HB ARG 73 23.457 14.215 14.215 200 1HG ARG 73 2HG ARG 73 22.575 15.221 15.221 201 2HG ARG 73 1HG ARG 73 21.062 14.764 14.764 202 1HD ARG 73 2HD ARG 73 21.870 12.875 12.875 203 2HD ARG 73 1HD ARG 73 21.982 12.465 12.465 204 HE ARG 73 HE ARG 73 24.326 12.420 12.420 205 1HH1 ARG 73 1HH2 ARG 73 25.165 14.938 14.938 206 2HH1 ARG 73 2HH2 ARG 73 25.574 14.822 14.822 207 1HH2 ARG 73 2HH1 ARG 73 23.772 11.837 11.837 208 2HH2 ARG 73 1HH1 ARG 73 24.775 12.984 12.984 209 H ILE 74 H ILE 74 21.139 17.347 17.347 210 HA ILE 74 HA ILE 74 22.372 17.428 17.428 211 HB ILE 74 HB ILE 74 19.625 18.008 18.008 212 1HG1 ILE 74 2HG1 ILE 74 20.501 16.206 16.206 213 2HG1 ILE 74 1HG1 ILE 74 20.372 15.706 15.706 214 1HG2 ILE 74 2HG2 ILE 74 20.009 19.839 19.839 215 2HG2 ILE 74 1HG2 ILE 74 20.377 18.623 18.623 216 3HG2 ILE 74 3HG2 ILE 74 18.765 18.731 18.731 217 1HD1 ILE 74 2HD1 ILE 74 17.922 16.266 16.266 218 2HD1 ILE 74 1HD1 ILE 74 18.052 16.771 16.771 219 3HD1 ILE 74 3HD1 ILE 74 18.315 15.102 15.102 220 H GLY 75 H GLY 75 20.721 19.917 19.917 221 1HA GLY 75 2HA GLY 75 21.535 22.231 22.231 222 2HA GLY 75 1HA GLY 75 21.468 22.057 22.057 223 H CYS 76 H CYS 76 23.424 21.318 21.318 224 HA CYS 76 HA CYS 76 25.621 22.983 22.983 225 1HB CYS 76 2HB CYS 76 25.580 20.400 20.400 226 2HB CYS 76 1HB CYS 76 26.795 21.643 21.643 227 HG CYS 76 HG CYS 76 25.277 23.048 23.048 228 H ARG 77 H ARG 77 25.081 19.754 19.754 229 HA ARG 77 HA ARG 77 27.853 19.459 19.459 230 1HB ARG 77 2HB ARG 77 26.243 17.560 17.560 231 2HB ARG 77 1HB ARG 77 25.408 17.853 17.853 232 1HG ARG 77 2HG ARG 77 27.419 17.295 17.295 233 2HG ARG 77 1HG ARG 77 28.344 17.097 17.097 234 1HD ARG 77 2HD ARG 77 26.768 15.256 15.256 235 2HD ARG 77 1HD ARG 77 25.910 15.437 15.437 236 HE ARG 77 HE ARG 77 27.723 14.400 14.400 237 1HH1 ARG 77 2HH1 ARG 77 30.135 15.485 15.485 238 2HH1 ARG 77 1HH1 ARG 77 30.870 14.440 14.440 239 1HH2 ARG 77 1HH2 ARG 77 27.812 12.900 12.900 240 2HH2 ARG 77 2HH2 ARG 77 29.499 12.919 12.919 241 H HIS 78 H HIS 78 24.839 20.644 20.644 242 HA HIS 78 HA HIS 78 25.629 20.712 20.712 243 1HB HIS 78 2HB HIS 78 23.151 21.540 21.540 244 2HB HIS 78 1HB HIS 78 23.368 22.052 22.052 245 HD1 HIS 78 HD1 HIS 78 23.673 18.762 18.762 246 HD2 HIS 78 HD2 HIS 78 22.333 20.441 20.441 247 HE1 HIS 78 HE1 HIS 78 22.645 16.935 16.935 248 H SER 79 H SER 79 24.411 23.278 23.278 249 HA SER 79 HA SER 79 26.597 25.075 25.075 250 1HB SER 79 2HB SER 79 23.838 25.408 25.408 251 2HB SER 79 1HB SER 79 24.952 26.769 26.769 252 HG SER 79 HG SER 79 26.190 24.550 24.550 253 H ARG 80 H ARG 80 26.819 26.076 26.076 254 HA ARG 80 HA ARG 80 24.500 27.360 27.360 255 1HB ARG 80 2HB ARG 80 24.443 24.843 24.843 256 2HB ARG 80 1HB ARG 80 25.827 25.223 25.223 257 1HG ARG 80 2HG ARG 80 23.921 25.472 25.472 258 2HG ARG 80 1HG ARG 80 24.379 27.113 27.113 259 1HD ARG 80 2HD ARG 80 22.622 27.190 27.190 260 2HD ARG 80 1HD ARG 80 22.146 25.548 25.548 261 HE ARG 80 HE ARG 80 22.125 27.321 27.321 262 1HH1 ARG 80 1HH2 ARG 80 20.064 25.454 25.454 263 2HH1 ARG 80 2HH2 ARG 80 18.668 26.224 26.224 264 1HH2 ARG 80 2HH1 ARG 80 20.557 28.675 28.675 265 2HH2 ARG 80 1HH1 ARG 80 18.954 28.099 28.099 266 H ILE 81 H ILE 81 27.528 26.172 26.172 267 HA ILE 81 HA ILE 81 28.510 28.949 28.949 268 HB ILE 81 HB ILE 81 28.592 26.887 26.887 269 1HG1 ILE 81 2HG1 ILE 81 26.579 29.160 29.160 270 2HG1 ILE 81 1HG1 ILE 81 26.236 27.443 27.443 271 1HG2 ILE 81 3HG2 ILE 81 29.047 29.918 29.918 272 2HG2 ILE 81 2HG2 ILE 81 29.159 28.885 28.885 273 3HG2 ILE 81 1HG2 ILE 81 30.319 28.714 28.714 274 1HD1 ILE 81 1HD1 ILE 81 26.864 27.242 27.242 275 2HD1 ILE 81 3HD1 ILE 81 27.194 28.967 28.967 276 3HD1 ILE 81 2HD1 ILE 81 25.569 28.404 28.404 277 H GLY 82 H GLY 82 30.906 28.896 28.896 278 1HA GLY 82 2HA GLY 82 32.417 26.477 26.477 279 2HA GLY 82 1HA GLY 82 32.497 27.596 27.596 280 1HN NH2 83 1HT GLY 82 34.741 27.099 27.099 281 2HN NH2 83 2HT GLY 82 35.078 28.572 28.572 Start of MODEL 12 1 1H ACE 50 1HA ACE 50 -3.404 -2.115 -2.115 2 2H ACE 50 2HA ACE 50 -3.849 -3.738 -3.738 3 3H ACE 50 3HA ACE 50 -5.097 -2.526 -2.526 4 H TYR 50 H TYR 50 -2.247 -3.154 -3.154 5 HA TYR 50 HA TYR 50 -1.589 -2.335 -2.335 6 1HB TYR 50 2HB TYR 50 -3.673 -4.107 -4.107 7 2HB TYR 50 1HB TYR 50 -4.416 -2.742 -2.742 8 HD1 TYR 50 HD2 TYR 50 -3.496 -1.898 -1.898 9 HD2 TYR 50 HD1 TYR 50 -1.753 -5.253 -5.253 10 HE1 TYR 50 HE2 TYR 50 -2.280 -2.488 -2.488 11 HE2 TYR 50 HE1 TYR 50 -0.543 -5.822 -5.822 12 HH TYR 50 HH TYR 50 -0.160 -3.757 -3.757 13 H GLY 51 H GLY 51 -2.283 -0.268 -0.268 14 1HA GLY 51 2HA GLY 51 -4.079 1.689 1.689 15 2HA GLY 51 1HA GLY 51 -2.631 2.036 2.036 16 H ASP 52 H ASP 52 -3.746 1.464 1.464 17 HA ASP 52 HA ASP 52 -1.555 2.325 2.325 18 1HB ASP 52 2HB ASP 52 -3.496 1.585 1.585 19 2HB ASP 52 1HB ASP 52 -4.503 2.851 2.851 20 H THR 53 H THR 53 -3.801 4.449 4.449 21 HA THR 53 HA THR 53 -2.910 6.844 6.844 22 HB THR 53 HB THR 53 -3.753 6.549 6.549 23 HG1 THR 53 HG1 THR 53 -5.146 6.248 6.248 24 1HG2 THR 53 3HG2 THR 53 -4.497 8.644 8.644 25 2HG2 THR 53 2HG2 THR 53 -4.947 8.674 8.674 26 3HG2 THR 53 1HG2 THR 53 -3.272 8.913 8.913 27 H TRP 54 H TRP 54 -1.527 4.897 4.897 28 HA TRP 54 HA TRP 54 0.627 6.866 6.866 29 1HB TRP 54 2HB TRP 54 -0.263 4.307 4.307 30 2HB TRP 54 1HB TRP 54 1.444 4.704 4.704 31 HD1 TRP 54 HD1 TRP 54 -1.822 5.644 5.644 32 HE1 TRP 54 HE1 TRP 54 -1.506 7.578 7.578 33 HE3 TRP 54 HE3 TRP 54 2.831 6.933 6.933 34 HZ2 TRP 54 HZ2 TRP 54 0.459 9.404 9.404 35 HZ3 TRP 54 HZ3 TRP 54 3.940 8.842 8.842 36 HH2 TRP 54 HH2 TRP 54 2.748 10.073 10.073 37 H ALA 55 H ALA 55 0.311 3.531 3.531 38 HA ALA 55 HA ALA 55 2.984 3.087 3.087 39 1HB ALA 55 2HB ALA 55 1.361 1.269 1.269 40 2HB ALA 55 1HB ALA 55 0.425 1.784 1.784 41 3HB ALA 55 3HB ALA 55 2.043 1.144 1.144 42 H GLY 56 H GLY 56 0.245 4.090 4.090 43 1HA GLY 56 2HA GLY 56 1.692 4.149 4.149 44 2HA GLY 56 1HA GLY 56 0.179 5.006 5.006 45 H VAL 57 H VAL 57 1.010 6.528 6.528 46 HA VAL 57 HA VAL 57 2.393 8.667 8.667 47 HB VAL 57 HB VAL 57 1.496 8.463 8.463 48 1HG1 VAL 57 1HG1 VAL 57 2.339 10.925 10.925 49 2HG1 VAL 57 3HG1 VAL 57 1.746 10.948 10.948 50 3HG1 VAL 57 2HG1 VAL 57 3.292 10.212 10.212 51 1HG2 VAL 57 1HG2 VAL 57 0.249 9.857 9.857 52 2HG2 VAL 57 3HG2 VAL 57 -0.355 8.378 8.378 53 3HG2 VAL 57 2HG2 VAL 57 -0.402 9.877 9.877 54 H GLU 58 H GLU 58 3.297 6.346 6.346 55 HA GLU 58 HA GLU 58 5.877 7.588 7.588 56 1HB GLU 58 2HB GLU 58 4.410 5.161 5.161 57 2HB GLU 58 1HB GLU 58 6.075 4.784 4.784 58 1HG GLU 58 2HG GLU 58 5.154 7.135 7.135 59 2HG GLU 58 1HG GLU 58 5.566 5.555 5.555 60 H ALA 59 H ALA 59 4.513 5.651 5.651 61 HA ALA 59 HA ALA 59 7.039 4.615 4.615 62 1HB ALA 59 3HB ALA 59 4.950 3.246 3.246 63 2HB ALA 59 2HB ALA 59 4.181 4.504 4.504 64 3HB ALA 59 1HB ALA 59 5.537 3.615 3.615 65 H ILE 60 H ILE 60 4.604 7.058 7.058 66 HA ILE 60 HA ILE 60 6.008 7.783 7.783 67 HB ILE 60 HB ILE 60 4.523 9.847 9.847 68 1HG1 ILE 60 2HG1 ILE 60 2.765 8.698 8.698 69 2HG1 ILE 60 1HG1 ILE 60 4.163 9.515 9.515 70 1HG2 ILE 60 1HG2 ILE 60 3.117 7.151 7.151 71 2HG2 ILE 60 3HG2 ILE 60 2.432 8.580 8.580 72 3HG2 ILE 60 2HG2 ILE 60 3.839 7.809 7.809 73 1HD1 ILE 60 1HD1 ILE 60 2.168 10.721 10.721 74 2HD1 ILE 60 3HD1 ILE 60 2.334 11.143 11.143 75 3HD1 ILE 60 2HD1 ILE 60 3.614 11.533 11.533 76 H ILE 61 H ILE 61 5.901 8.671 8.671 77 HA ILE 61 HA ILE 61 7.367 11.041 11.041 78 HB ILE 61 HB ILE 61 6.720 9.058 9.058 79 1HG1 ILE 61 2HG1 ILE 61 6.736 12.103 12.103 80 2HG1 ILE 61 1HG1 ILE 61 5.362 11.103 11.103 81 1HG2 ILE 61 3HG2 ILE 61 9.110 10.765 10.765 82 2HG2 ILE 61 2HG2 ILE 61 8.181 9.848 9.848 83 3HG2 ILE 61 1HG2 ILE 61 9.012 9.008 9.008 84 1HD1 ILE 61 3HD1 ILE 61 5.375 10.105 10.105 85 2HD1 ILE 61 2HD1 ILE 61 6.708 11.155 11.155 86 3HD1 ILE 61 1HD1 ILE 61 5.153 11.846 11.846 87 H ARG 62 H ARG 62 8.295 7.773 7.773 88 HA ARG 62 HA ARG 62 11.130 8.310 8.310 89 1HB ARG 62 2HB ARG 62 10.074 6.003 6.003 90 2HB ARG 62 1HB ARG 62 9.984 5.935 5.935 91 1HG ARG 62 2HG ARG 62 12.409 6.144 6.144 92 2HG ARG 62 1HG ARG 62 12.590 6.512 6.512 93 1HD ARG 62 2HD ARG 62 13.231 4.186 4.186 94 2HD ARG 62 1HD ARG 62 11.754 4.216 4.216 95 HE ARG 62 HE ARG 62 11.377 4.048 4.048 96 1HH1 ARG 62 1HH2 ARG 62 9.159 3.076 3.076 97 2HH1 ARG 62 2HH2 ARG 62 9.383 1.399 1.399 98 1HH2 ARG 62 2HH1 ARG 62 12.891 1.703 1.703 99 2HH2 ARG 62 1HH1 ARG 62 11.606 0.581 0.581 100 H ILE 63 H ILE 63 9.301 7.692 7.692 101 HA ILE 63 HA ILE 63 11.535 8.355 8.355 102 HB ILE 63 HB ILE 63 9.663 8.440 8.440 103 1HG1 ILE 63 2HG1 ILE 63 7.611 7.061 7.061 104 2HG1 ILE 63 1HG1 ILE 63 7.961 7.380 7.380 105 1HG2 ILE 63 3HG2 ILE 63 10.184 5.907 5.907 106 2HG2 ILE 63 2HG2 ILE 63 9.558 5.956 5.956 107 3HG2 ILE 63 1HG2 ILE 63 11.172 6.543 6.543 108 1HD1 ILE 63 1HD1 ILE 63 7.424 9.469 9.469 109 2HD1 ILE 63 3HD1 ILE 63 6.301 8.964 8.964 110 3HD1 ILE 63 2HD1 ILE 63 7.734 9.843 9.843 111 H LEU 64 H LEU 64 8.978 10.310 10.310 112 HA LEU 64 HA LEU 64 9.419 12.530 12.530 113 1HB LEU 64 2HB LEU 64 7.307 12.141 12.141 114 2HB LEU 64 1HB LEU 64 8.204 12.016 12.016 115 HG LEU 64 HG LEU 64 8.802 14.288 14.288 116 1HD1 LEU 64 1HD1 LEU 64 7.163 14.398 14.398 117 2HD1 LEU 64 3HD1 LEU 64 7.793 15.812 15.812 118 3HD1 LEU 64 2HD1 LEU 64 8.899 14.655 14.655 119 1HD2 LEU 64 2HD2 LEU 64 6.629 13.660 13.660 120 2HD2 LEU 64 1HD2 LEU 64 6.467 15.244 15.244 121 3HD2 LEU 64 3HD2 LEU 64 5.810 13.837 13.837 122 H GLN 65 H GLN 65 10.904 11.267 11.267 123 HA GLN 65 HA GLN 65 12.488 13.732 13.732 124 1HB GLN 65 2HB GLN 65 12.252 11.058 11.058 125 2HB GLN 65 1HB GLN 65 13.765 11.924 11.924 126 1HG GLN 65 2HG GLN 65 12.399 12.619 12.619 127 2HG GLN 65 1HG GLN 65 12.398 13.965 13.965 128 1HE2 GLN 65 2HE2 GLN 65 8.864 13.188 13.188 129 2HE2 GLN 65 1HE2 GLN 65 10.295 13.328 13.328 130 H GLN 66 H GLN 66 13.076 10.392 10.392 131 HA GLN 66 HA GLN 66 15.762 10.605 10.605 132 1HB GLN 66 2HB GLN 66 13.444 8.910 8.910 133 2HB GLN 66 1HB GLN 66 15.011 8.622 8.622 134 1HG GLN 66 2HG GLN 66 15.925 8.248 8.248 135 2HG GLN 66 1HG GLN 66 14.288 8.415 8.415 136 1HE2 GLN 66 2HE2 GLN 66 13.581 5.305 5.305 137 2HE2 GLN 66 1HE2 GLN 66 13.135 6.919 6.919 138 H LEU 67 H LEU 67 12.931 11.332 11.332 139 HA LEU 67 HA LEU 67 14.538 11.859 11.859 140 1HB LEU 67 2HB LEU 67 11.603 12.472 12.472 141 2HB LEU 67 1HB LEU 67 12.335 12.553 12.553 142 HG LEU 67 HG LEU 67 12.294 9.994 9.994 143 1HD1 LEU 67 1HD1 LEU 67 10.426 10.855 10.855 144 2HD1 LEU 67 3HD1 LEU 67 10.416 9.276 9.276 145 3HD1 LEU 67 2HD1 LEU 67 9.966 10.698 10.698 146 1HD2 LEU 67 1HD2 LEU 67 12.881 10.407 10.407 147 2HD2 LEU 67 3HD2 LEU 67 14.036 9.963 9.963 148 3HD2 LEU 67 2HD2 LEU 67 12.764 8.856 8.856 149 H LEU 68 H LEU 68 12.996 13.718 13.718 150 HA LEU 68 HA LEU 68 13.521 16.271 16.271 151 1HB LEU 68 2HB LEU 68 11.854 16.091 16.091 152 2HB LEU 68 1HB LEU 68 12.973 15.222 15.222 153 HG LEU 68 HG LEU 68 14.333 17.101 17.101 154 1HD1 LEU 68 2HD1 LEU 68 12.279 18.663 18.663 155 2HD1 LEU 68 1HD1 LEU 68 13.590 19.416 19.416 156 3HD1 LEU 68 3HD1 LEU 68 13.952 18.367 18.367 157 1HD2 LEU 68 1HD2 LEU 68 11.392 17.695 17.695 158 2HD2 LEU 68 3HD2 LEU 68 12.504 16.787 16.787 159 3HD2 LEU 68 2HD2 LEU 68 12.736 18.512 18.512 160 H PHE 69 H PHE 69 15.445 13.782 13.782 161 HA PHE 69 HA PHE 69 17.556 15.538 15.538 162 1HB PHE 69 2HB PHE 69 17.651 12.617 12.617 163 2HB PHE 69 1HB PHE 69 19.004 13.441 13.441 164 HD1 PHE 69 HD2 PHE 69 16.468 14.800 14.800 165 HD2 PHE 69 HD1 PHE 69 18.262 11.003 11.003 166 HE1 PHE 69 HE2 PHE 69 15.731 14.018 14.018 167 HE2 PHE 69 HE1 PHE 69 17.512 10.224 10.224 168 HZ PHE 69 HZ PHE 69 16.244 11.726 11.726 169 H ILE 70 H ILE 70 16.722 13.969 13.969 170 HA ILE 70 HA ILE 70 19.008 14.180 14.180 171 HB ILE 70 HB ILE 70 16.162 14.818 14.818 172 1HG1 ILE 70 2HG1 ILE 70 17.598 12.117 12.117 173 2HG1 ILE 70 1HG1 ILE 70 16.646 12.559 12.559 174 1HG2 ILE 70 3HG2 ILE 70 18.562 13.735 13.735 175 2HG2 ILE 70 2HG2 ILE 70 16.950 13.985 13.985 176 3HG2 ILE 70 1HG2 ILE 70 17.912 15.354 15.354 177 1HD1 ILE 70 2HD1 ILE 70 14.698 12.973 12.973 178 2HD1 ILE 70 1HD1 ILE 70 15.596 12.456 12.456 179 3HD1 ILE 70 3HD1 ILE 70 15.297 11.323 11.323 180 H HIS 71 H HIS 71 16.646 16.736 16.736 181 HA HIS 71 HA HIS 71 17.661 18.741 18.741 182 1HB HIS 71 2HB HIS 71 15.723 19.426 19.426 183 2HB HIS 71 1HB HIS 71 16.207 18.690 18.690 184 HD1 HIS 71 HD1 HIS 71 16.181 21.965 21.965 185 HD2 HIS 71 HD2 HIS 71 18.255 20.003 20.003 186 HE1 HIS 71 HE1 HIS 71 17.355 23.661 23.661 187 H PHE 72 H PHE 72 18.784 17.818 17.818 188 HA PHE 72 HA PHE 72 20.862 19.804 19.804 189 1HB PHE 72 2HB PHE 72 19.794 18.467 18.467 190 2HB PHE 72 1HB PHE 72 20.679 17.067 17.067 191 HD1 PHE 72 HD2 PHE 72 21.020 20.400 20.400 192 HD2 PHE 72 HD1 PHE 72 23.087 16.866 16.866 193 HE1 PHE 72 HE2 PHE 72 22.983 21.107 21.107 194 HE2 PHE 72 HE1 PHE 72 25.038 17.572 17.572 195 HZ PHE 72 HZ PHE 72 24.998 19.697 19.697 196 H ARG 73 H ARG 73 20.685 16.794 16.794 197 HA ARG 73 HA ARG 73 23.578 16.462 16.462 198 1HB ARG 73 2HB ARG 73 21.260 14.925 14.925 199 2HB ARG 73 1HB ARG 73 22.882 14.315 14.315 200 1HG ARG 73 2HG ARG 73 22.269 15.091 15.091 201 2HG ARG 73 1HG ARG 73 20.673 14.921 14.921 202 1HD ARG 73 2HD ARG 73 22.679 12.637 12.637 203 2HD ARG 73 1HD ARG 73 21.523 12.820 12.820 204 HE ARG 73 HE ARG 73 20.554 12.608 12.608 205 1HH1 ARG 73 2HH1 ARG 73 18.393 12.678 12.678 206 2HH1 ARG 73 1HH1 ARG 73 18.089 11.071 11.071 207 1HH2 ARG 73 1HH2 ARG 73 21.376 10.067 10.067 208 2HH2 ARG 73 2HH2 ARG 73 19.897 9.503 9.503 209 H ILE 74 H ILE 74 20.826 17.462 17.462 210 HA ILE 74 HA ILE 74 22.052 17.875 17.875 211 HB ILE 74 HB ILE 74 19.451 18.498 18.498 212 1HG1 ILE 74 2HG1 ILE 74 20.161 17.236 17.236 213 2HG1 ILE 74 1HG1 ILE 74 19.760 16.402 16.402 214 1HG2 ILE 74 2HG2 ILE 74 20.138 19.923 19.923 215 2HG2 ILE 74 1HG2 ILE 74 18.556 19.897 19.897 216 3HG2 ILE 74 3HG2 ILE 74 19.897 20.686 20.686 217 1HD1 ILE 74 2HD1 ILE 74 17.442 17.392 17.392 218 2HD1 ILE 74 1HD1 ILE 74 17.852 18.178 18.178 219 3HD1 ILE 74 3HD1 ILE 74 17.812 16.434 16.434 220 H GLY 75 H GLY 75 21.382 20.094 20.094 221 1HA GLY 75 2HA GLY 75 22.424 22.454 22.454 222 2HA GLY 75 1HA GLY 75 22.438 22.175 22.175 223 H CYS 76 H CYS 76 24.032 20.208 20.208 224 HA CYS 76 HA CYS 76 26.656 21.199 21.199 225 1HB CYS 76 2HB CYS 76 25.738 18.323 18.323 226 2HB CYS 76 1HB CYS 76 27.368 18.885 18.885 227 HG CYS 76 HG CYS 76 26.682 19.877 19.877 228 H ARG 77 H ARG 77 25.111 18.744 18.744 229 HA ARG 77 HA ARG 77 27.524 18.379 18.379 230 1HB ARG 77 2HB ARG 77 25.950 17.143 17.143 231 2HB ARG 77 1HB ARG 77 25.771 16.620 16.620 232 1HG ARG 77 2HG ARG 77 23.886 18.128 18.128 233 2HG ARG 77 1HG ARG 77 24.110 18.565 18.565 234 1HD ARG 77 2HD ARG 77 23.611 15.709 15.709 235 2HD ARG 77 1HD ARG 77 22.412 16.694 16.694 236 HE ARG 77 HE ARG 77 24.587 15.274 15.274 237 1HH1 ARG 77 1HH2 ARG 77 21.762 16.615 16.615 238 2HH1 ARG 77 2HH2 ARG 77 22.202 17.460 17.460 239 1HH2 ARG 77 2HH1 ARG 77 25.638 16.964 16.964 240 2HH2 ARG 77 1HH1 ARG 77 24.493 17.661 17.661 241 H HIS 78 H HIS 78 25.269 20.927 20.927 242 HA HIS 78 HA HIS 78 25.628 21.568 21.568 243 1HB HIS 78 2HB HIS 78 24.129 22.865 22.865 244 2HB HIS 78 1HB HIS 78 24.514 23.849 23.849 245 HD1 HIS 78 HD1 HIS 78 23.229 20.320 20.320 246 HD2 HIS 78 HD2 HIS 78 22.552 23.722 23.722 247 HE1 HIS 78 HE1 HIS 78 21.363 19.866 19.866 248 H SER 79 H SER 79 26.817 23.034 23.034 249 HA SER 79 HA SER 79 29.398 23.655 23.655 250 1HB SER 79 2HB SER 79 28.664 25.058 25.058 251 2HB SER 79 1HB SER 79 27.520 25.939 25.939 252 HG SER 79 HG SER 79 30.253 26.125 26.125 253 H ARG 80 H ARG 80 26.635 25.281 25.281 254 HA ARG 80 HA ARG 80 26.335 26.552 26.552 255 1HB ARG 80 2HB ARG 80 26.767 24.051 24.051 256 2HB ARG 80 1HB ARG 80 28.338 24.615 24.615 257 1HG ARG 80 2HG ARG 80 26.917 24.797 24.797 258 2HG ARG 80 1HG ARG 80 27.094 26.441 26.441 259 1HD ARG 80 2HD ARG 80 24.875 25.939 25.939 260 2HD ARG 80 1HD ARG 80 24.719 24.581 24.581 261 HE ARG 80 HE ARG 80 24.884 26.309 26.309 262 1HH1 ARG 80 1HH2 ARG 80 25.334 28.573 28.573 263 2HH1 ARG 80 2HH2 ARG 80 23.759 29.287 29.287 264 1HH2 ARG 80 2HH1 ARG 80 22.210 26.446 26.446 265 2HH2 ARG 80 1HH1 ARG 80 21.922 28.029 28.029 266 H ILE 81 H ILE 81 27.772 27.969 27.969 267 HA ILE 81 HA ILE 81 29.151 29.851 29.851 268 HB ILE 81 HB ILE 81 29.978 29.158 29.158 269 1HG1 ILE 81 2HG1 ILE 81 27.556 30.850 30.850 270 2HG1 ILE 81 1HG1 ILE 81 27.410 29.216 29.216 271 1HG2 ILE 81 2HG2 ILE 81 31.250 31.019 31.019 272 2HG2 ILE 81 1HG2 ILE 81 29.747 31.844 31.844 273 3HG2 ILE 81 3HG2 ILE 81 30.277 31.636 31.636 274 1HD1 ILE 81 3HD1 ILE 81 28.430 29.878 29.878 275 2HD1 ILE 81 2HD1 ILE 81 28.546 31.543 31.543 276 3HD1 ILE 81 1HD1 ILE 81 26.975 30.802 30.802 277 H GLY 82 H GLY 82 30.071 26.881 26.881 278 1HA GLY 82 2HA GLY 82 32.986 27.146 27.146 279 2HA GLY 82 1HA GLY 82 32.128 25.718 25.718 280 1HN NH2 83 1HT GLY 82 30.728 27.886 27.886 281 2HN NH2 83 2HT GLY 82 31.817 27.967 27.967 Start of MODEL 13 1 1H ACE 50 1HA ACE 50 -2.167 -1.621 -1.621 2 2H ACE 50 2HA ACE 50 -2.700 -1.336 -1.336 3 3H ACE 50 3HA ACE 50 -2.829 -0.054 -0.054 4 H TYR 50 H TYR 50 -0.128 -2.243 -2.243 5 HA TYR 50 HA TYR 50 1.730 0.019 0.019 6 1HB TYR 50 2HB TYR 50 2.159 -2.974 -2.974 7 2HB TYR 50 1HB TYR 50 3.454 -1.798 -1.798 8 HD1 TYR 50 HD2 TYR 50 0.837 -3.439 -3.439 9 HD2 TYR 50 HD1 TYR 50 4.141 -0.743 -0.743 10 HE1 TYR 50 HE2 TYR 50 0.904 -3.513 -3.513 11 HE2 TYR 50 HE1 TYR 50 4.197 -0.826 -0.826 12 HH TYR 50 HH TYR 50 3.491 -2.345 -2.345 13 H GLY 51 H GLY 51 0.102 0.575 0.575 14 1HA GLY 51 2HA GLY 51 1.626 1.191 1.191 15 2HA GLY 51 1HA GLY 51 1.222 -0.480 -0.480 16 H ASP 52 H ASP 52 -0.174 2.683 2.683 17 HA ASP 52 HA ASP 52 -2.501 1.890 1.890 18 1HB ASP 52 2HB ASP 52 -3.027 2.110 2.110 19 2HB ASP 52 1HB ASP 52 -2.539 3.790 3.790 20 H THR 53 H THR 53 -2.698 5.134 5.134 21 HA THR 53 HA THR 53 -2.159 6.156 6.156 22 HB THR 53 HB THR 53 -3.398 7.433 7.433 23 HG1 THR 53 HG1 THR 53 -1.666 9.329 9.329 24 1HG2 THR 53 3HG2 THR 53 -1.866 6.819 6.819 25 2HG2 THR 53 2HG2 THR 53 -0.625 7.853 7.853 26 3HG2 THR 53 1HG2 THR 53 -2.142 8.540 8.540 27 H TRP 54 H TRP 54 0.055 5.533 5.533 28 HA TRP 54 HA TRP 54 2.319 6.968 6.968 29 1HB TRP 54 2HB TRP 54 1.885 5.010 5.010 30 2HB TRP 54 1HB TRP 54 3.498 5.004 5.004 31 HD1 TRP 54 HD1 TRP 54 1.305 7.135 7.135 32 HE1 TRP 54 HE1 TRP 54 2.526 9.231 9.231 33 HE3 TRP 54 HE3 TRP 54 5.176 6.729 6.729 34 HZ2 TRP 54 HZ2 TRP 54 4.830 10.539 10.539 35 HZ3 TRP 54 HZ3 TRP 54 6.940 8.481 8.481 36 HH2 TRP 54 HH2 TRP 54 6.760 10.386 10.386 37 H ALA 55 H ALA 55 1.091 3.733 3.733 38 HA ALA 55 HA ALA 55 3.376 2.720 2.720 39 1HB ALA 55 1HB ALA 55 1.638 1.262 1.262 40 2HB ALA 55 3HB ALA 55 0.459 1.918 1.918 41 3HB ALA 55 2HB ALA 55 1.812 0.957 0.957 42 H GLY 56 H GLY 56 0.429 4.361 4.361 43 1HA GLY 56 2HA GLY 56 0.881 4.135 4.135 44 2HA GLY 56 1HA GLY 56 -0.341 5.146 5.146 45 H VAL 57 H VAL 57 1.251 6.654 6.654 46 HA VAL 57 HA VAL 57 2.286 8.581 8.581 47 HB VAL 57 HB VAL 57 2.025 8.552 8.552 48 1HG1 VAL 57 1HG1 VAL 57 2.614 10.924 10.924 49 2HG1 VAL 57 3HG1 VAL 57 2.286 11.004 11.004 50 3HG1 VAL 57 2HG1 VAL 57 3.737 10.214 10.214 51 1HG2 VAL 57 3HG2 VAL 57 -0.138 8.418 8.418 52 2HG2 VAL 57 2HG2 VAL 57 0.012 9.955 9.955 53 3HG2 VAL 57 1HG2 VAL 57 0.295 9.842 9.842 54 H GLU 58 H GLU 58 3.837 6.526 6.526 55 HA GLU 58 HA GLU 58 6.362 7.924 7.924 56 1HB GLU 58 2HB GLU 58 5.745 6.089 6.089 57 2HB GLU 58 1HB GLU 58 5.905 4.910 4.910 58 1HG GLU 58 2HG GLU 58 8.346 6.056 6.056 59 2HG GLU 58 1HG GLU 58 7.978 6.499 6.499 60 H ALA 59 H ALA 59 4.643 5.654 5.654 61 HA ALA 59 HA ALA 59 6.684 4.801 4.801 62 1HB ALA 59 3HB ALA 59 4.652 3.447 3.447 63 2HB ALA 59 2HB ALA 59 3.641 4.710 4.710 64 3HB ALA 59 1HB ALA 59 4.768 3.843 3.843 65 H ILE 60 H ILE 60 4.241 7.366 7.366 66 HA ILE 60 HA ILE 60 5.068 8.001 8.001 67 HB ILE 60 HB ILE 60 3.548 10.039 10.039 68 1HG1 ILE 60 2HG1 ILE 60 2.169 8.798 8.798 69 2HG1 ILE 60 1HG1 ILE 60 3.661 9.621 9.621 70 1HG2 ILE 60 1HG2 ILE 60 2.333 7.276 7.276 71 2HG2 ILE 60 3HG2 ILE 60 1.460 8.668 8.668 72 3HG2 ILE 60 2HG2 ILE 60 2.778 7.976 7.976 73 1HD1 ILE 60 3HD1 ILE 60 1.362 10.874 10.874 74 2HD1 ILE 60 2HD1 ILE 60 1.797 11.202 11.202 75 3HD1 ILE 60 1HD1 ILE 60 2.888 11.668 11.668 76 H ILE 61 H ILE 61 5.617 9.068 9.068 77 HA ILE 61 HA ILE 61 6.953 11.394 11.394 78 HB ILE 61 HB ILE 61 6.169 10.236 10.236 79 1HG1 ILE 61 2HG1 ILE 61 7.060 12.974 12.974 80 2HG1 ILE 61 1HG1 ILE 61 5.430 12.382 12.382 81 1HG2 ILE 61 3HG2 ILE 61 9.056 11.145 11.145 82 2HG2 ILE 61 2HG2 ILE 61 8.008 10.778 10.778 83 3HG2 ILE 61 1HG2 ILE 61 8.445 9.513 9.513 84 1HD1 ILE 61 3HD1 ILE 61 5.678 12.159 12.159 85 2HD1 ILE 61 2HD1 ILE 61 7.315 12.793 12.793 86 3HD1 ILE 61 1HD1 ILE 61 5.949 13.809 13.809 87 H ARG 62 H ARG 62 7.895 8.074 8.074 88 HA ARG 62 HA ARG 62 10.706 8.486 8.486 89 1HB ARG 62 2HB ARG 62 9.032 6.136 6.136 90 2HB ARG 62 1HB ARG 62 10.714 6.075 6.075 91 1HG ARG 62 2HG ARG 62 11.368 6.554 6.554 92 2HG ARG 62 1HG ARG 62 9.691 6.412 6.412 93 1HD ARG 62 2HD ARG 62 10.739 4.260 4.260 94 2HD ARG 62 1HD ARG 62 9.729 4.042 4.042 95 HE ARG 62 HE ARG 62 11.849 4.363 4.363 96 1HH1 ARG 62 1HH2 ARG 62 14.102 4.911 4.911 97 2HH1 ARG 62 2HH2 ARG 62 14.746 3.559 3.559 98 1HH2 ARG 62 2HH1 ARG 62 11.649 1.934 1.934 99 2HH2 ARG 62 1HH1 ARG 62 13.321 1.801 1.801 100 H ILE 63 H ILE 63 8.985 7.700 7.700 101 HA ILE 63 HA ILE 63 11.326 8.194 8.194 102 HB ILE 63 HB ILE 63 9.486 8.027 8.027 103 1HG1 ILE 63 2HG1 ILE 63 7.552 6.560 6.560 104 2HG1 ILE 63 1HG1 ILE 63 7.879 6.933 6.933 105 1HG2 ILE 63 1HG2 ILE 63 11.167 6.303 6.303 106 2HG2 ILE 63 3HG2 ILE 63 10.192 5.678 5.678 107 3HG2 ILE 63 2HG2 ILE 63 9.618 5.558 5.558 108 1HD1 ILE 63 3HD1 ILE 63 7.169 8.938 8.938 109 2HD1 ILE 63 2HD1 ILE 63 6.108 8.359 8.359 110 3HD1 ILE 63 1HD1 ILE 63 7.481 9.346 9.346 111 H LEU 64 H LEU 64 8.669 10.287 10.287 112 HA LEU 64 HA LEU 64 9.221 12.216 12.216 113 1HB LEU 64 2HB LEU 64 7.019 12.020 12.020 114 2HB LEU 64 1HB LEU 64 7.779 12.107 12.107 115 HG LEU 64 HG LEU 64 8.437 14.348 14.348 116 1HD1 LEU 64 3HD1 LEU 64 6.978 14.079 14.079 117 2HD1 LEU 64 2HD1 LEU 64 7.587 15.596 15.596 118 3HD1 LEU 64 1HD1 LEU 64 8.708 14.331 14.331 119 1HD2 LEU 64 2HD2 LEU 64 5.477 13.845 13.845 120 2HD2 LEU 64 1HD2 LEU 64 6.200 13.904 13.904 121 3HD2 LEU 64 3HD2 LEU 64 6.122 15.360 15.360 122 H GLN 65 H GLN 65 10.453 11.449 11.449 123 HA GLN 65 HA GLN 65 11.991 13.978 13.978 124 1HB GLN 65 2HB GLN 65 11.648 11.571 11.571 125 2HB GLN 65 1HB GLN 65 13.041 12.600 12.600 126 1HG GLN 65 2HG GLN 65 10.899 13.190 13.190 127 2HG GLN 65 1HG GLN 65 11.718 14.511 14.511 128 1HE2 GLN 65 2HE2 GLN 65 8.024 13.454 13.454 129 2HE2 GLN 65 1HE2 GLN 65 8.878 12.332 12.332 130 H GLN 66 H GLN 66 12.661 10.524 10.524 131 HA GLN 66 HA GLN 66 15.406 10.687 10.687 132 1HB GLN 66 2HB GLN 66 13.223 8.812 8.812 133 2HB GLN 66 1HB GLN 66 14.898 8.436 8.436 134 1HG GLN 66 2HG GLN 66 15.434 8.425 8.425 135 2HG GLN 66 1HG GLN 66 13.794 8.891 8.891 136 1HE2 GLN 66 2HE2 GLN 66 13.147 5.383 5.383 137 2HE2 GLN 66 1HE2 GLN 66 13.111 6.875 6.875 138 H LEU 67 H LEU 67 12.786 11.043 11.043 139 HA LEU 67 HA LEU 67 14.757 11.289 11.289 140 1HB LEU 67 2HB LEU 67 11.723 11.705 11.705 141 2HB LEU 67 1HB LEU 67 12.685 11.580 11.580 142 HG LEU 67 HG LEU 67 12.497 9.365 9.365 143 1HD1 LEU 67 2HD1 LEU 67 10.325 9.702 9.702 144 2HD1 LEU 67 1HD1 LEU 67 11.136 9.558 9.558 145 3HD1 LEU 67 3HD1 LEU 67 11.057 8.179 8.179 146 1HD2 LEU 67 3HD2 LEU 67 13.663 9.292 9.292 147 2HD2 LEU 67 2HD2 LEU 67 14.595 9.251 9.251 148 3HD2 LEU 67 1HD2 LEU 67 13.526 7.924 7.924 149 H LEU 68 H LEU 68 12.788 13.445 13.445 150 HA LEU 68 HA LEU 68 13.343 15.760 15.760 151 1HB LEU 68 2HB LEU 68 11.526 15.831 15.831 152 2HB LEU 68 1HB LEU 68 12.582 15.219 15.219 153 HG LEU 68 HG LEU 68 13.879 17.187 17.187 154 1HD1 LEU 68 2HD1 LEU 68 11.801 18.303 18.303 155 2HD1 LEU 68 1HD1 LEU 68 13.050 19.279 19.279 156 3HD1 LEU 68 3HD1 LEU 68 13.500 18.019 18.019 157 1HD2 LEU 68 3HD2 LEU 68 11.989 17.046 17.046 158 2HD2 LEU 68 2HD2 LEU 68 12.140 18.717 18.717 159 3HD2 LEU 68 1HD2 LEU 68 10.884 17.695 17.695 160 H PHE 69 H PHE 69 15.099 13.693 13.693 161 HA PHE 69 HA PHE 69 17.069 15.599 15.599 162 1HB PHE 69 2HB PHE 69 17.387 12.604 12.604 163 2HB PHE 69 1HB PHE 69 18.626 13.575 13.575 164 HD1 PHE 69 HD2 PHE 69 15.892 15.010 15.010 165 HD2 PHE 69 HD1 PHE 69 17.858 11.226 11.226 166 HE1 PHE 69 HE2 PHE 69 14.993 14.439 14.439 167 HE2 PHE 69 HE1 PHE 69 16.942 10.662 10.662 168 HZ PHE 69 HZ PHE 69 15.504 12.263 12.263 169 H ILE 70 H ILE 70 16.599 13.839 13.839 170 HA ILE 70 HA ILE 70 19.167 14.137 14.137 171 HB ILE 70 HB ILE 70 16.358 14.189 14.189 172 1HG1 ILE 70 2HG1 ILE 70 17.399 12.198 12.198 173 2HG1 ILE 70 1HG1 ILE 70 18.813 12.390 12.390 174 1HG2 ILE 70 2HG2 ILE 70 18.847 14.654 14.654 175 2HG2 ILE 70 1HG2 ILE 70 17.235 14.319 14.319 176 3HG2 ILE 70 3HG2 ILE 70 17.544 15.805 15.805 177 1HD1 ILE 70 2HD1 ILE 70 17.415 11.987 11.987 178 2HD1 ILE 70 1HD1 ILE 70 16.031 11.849 11.849 179 3HD1 ILE 70 3HD1 ILE 70 17.315 10.657 10.657 180 H HIS 71 H HIS 71 16.685 16.602 16.602 181 HA HIS 71 HA HIS 71 17.892 18.642 18.642 182 1HB HIS 71 2HB HIS 71 15.783 19.331 19.331 183 2HB HIS 71 1HB HIS 71 15.892 18.489 18.489 184 HD1 HIS 71 HD1 HIS 71 16.030 21.864 21.864 185 HD2 HIS 71 HD2 HIS 71 17.683 19.707 19.707 186 HE1 HIS 71 HE1 HIS 71 16.838 23.466 23.466 187 H PHE 72 H PHE 72 18.505 17.654 17.654 188 HA PHE 72 HA PHE 72 20.443 19.767 19.767 189 1HB PHE 72 2HB PHE 72 19.104 18.632 18.632 190 2HB PHE 72 1HB PHE 72 19.963 17.138 17.138 191 HD1 PHE 72 HD2 PHE 72 20.502 20.699 20.699 192 HD2 PHE 72 HD1 PHE 72 22.171 16.776 16.776 193 HE1 PHE 72 HE2 PHE 72 22.386 21.444 21.444 194 HE2 PHE 72 HE1 PHE 72 24.038 17.522 17.522 195 HZ PHE 72 HZ PHE 72 24.161 19.859 19.859 196 H ARG 73 H ARG 73 20.517 16.681 16.681 197 HA ARG 73 HA ARG 73 23.447 16.471 16.471 198 1HB ARG 73 2HB ARG 73 21.412 14.762 14.762 199 2HB ARG 73 1HB ARG 73 23.049 14.275 14.275 200 1HG ARG 73 2HG ARG 73 22.343 15.023 15.023 201 2HG ARG 73 1HG ARG 73 20.759 15.022 15.022 202 1HD ARG 73 2HD ARG 73 22.393 12.490 12.490 203 2HD ARG 73 1HD ARG 73 21.331 12.827 12.827 204 HE ARG 73 HE ARG 73 19.543 13.191 13.191 205 1HH1 ARG 73 1HH2 ARG 73 21.322 12.259 12.259 206 2HH1 ARG 73 2HH2 ARG 73 20.916 10.581 10.581 207 1HH2 ARG 73 2HH1 ARG 73 19.367 10.519 10.519 208 2HH2 ARG 73 1HH1 ARG 73 19.773 9.553 9.553 209 H ILE 74 H ILE 74 21.086 17.609 17.609 210 HA ILE 74 HA ILE 74 22.810 17.921 17.921 211 HB ILE 74 HB ILE 74 19.932 18.440 18.440 212 1HG1 ILE 74 2HG1 ILE 74 21.372 16.933 16.933 213 2HG1 ILE 74 1HG1 ILE 74 20.498 16.278 16.278 214 1HG2 ILE 74 2HG2 ILE 74 20.519 20.549 20.549 215 2HG2 ILE 74 1HG2 ILE 74 21.130 19.655 19.655 216 3HG2 ILE 74 3HG2 ILE 74 19.416 19.599 19.599 217 1HD1 ILE 74 3HD1 ILE 74 18.357 17.234 17.234 218 2HD1 ILE 74 2HD1 ILE 74 19.278 17.800 17.800 219 3HD1 ILE 74 1HD1 ILE 74 19.130 16.085 16.085 220 H GLY 75 H GLY 75 21.159 20.283 20.283 221 1HA GLY 75 2HA GLY 75 22.269 22.658 22.658 222 2HA GLY 75 1HA GLY 75 21.868 22.407 22.407 223 H CYS 76 H CYS 76 23.715 20.326 20.326 224 HA CYS 76 HA CYS 76 26.114 21.886 21.886 225 1HB CYS 76 2HB CYS 76 25.494 18.932 18.932 226 2HB CYS 76 1HB CYS 76 26.904 19.753 19.753 227 HG CYS 76 HG CYS 76 25.541 20.808 20.808 228 H ARG 77 H ARG 77 25.762 18.734 18.734 229 HA ARG 77 HA ARG 77 28.272 18.667 18.667 230 1HB ARG 77 2HB ARG 77 25.633 17.359 17.359 231 2HB ARG 77 1HB ARG 77 26.827 17.319 17.319 232 1HG ARG 77 2HG ARG 77 26.977 15.347 15.347 233 2HG ARG 77 1HG ARG 77 28.453 16.292 16.292 234 1HD ARG 77 2HD ARG 77 27.703 17.212 17.212 235 2HD ARG 77 1HD ARG 77 26.299 16.150 16.150 236 HE ARG 77 HE ARG 77 28.970 14.911 14.911 237 1HH1 ARG 77 1HH2 ARG 77 26.359 13.540 13.540 238 2HH1 ARG 77 2HH2 ARG 77 26.531 13.167 13.167 239 1HH2 ARG 77 2HH1 ARG 77 29.194 15.444 15.444 240 2HH2 ARG 77 1HH1 ARG 77 28.207 14.297 14.297 241 H HIS 78 H HIS 78 25.302 19.867 19.867 242 HA HIS 78 HA HIS 78 26.184 20.437 20.437 243 1HB HIS 78 2HB HIS 78 23.821 20.802 20.802 244 2HB HIS 78 1HB HIS 78 24.327 22.252 22.252 245 HD1 HIS 78 HD1 HIS 78 24.963 24.322 24.322 246 HD2 HIS 78 HD2 HIS 78 24.066 20.782 20.782 247 HE1 HIS 78 HE1 HIS 78 24.700 24.810 24.810 248 H SER 79 H SER 79 26.084 22.856 22.856 249 HA SER 79 HA SER 79 28.735 23.809 23.809 250 1HB SER 79 2HB SER 79 28.041 26.011 26.011 251 2HB SER 79 1HB SER 79 27.667 24.608 24.608 252 HG SER 79 HG SER 79 26.027 26.325 26.325 253 H ARG 80 H ARG 80 27.318 23.137 23.137 254 HA ARG 80 HA ARG 80 26.451 23.952 23.952 255 1HB ARG 80 2HB ARG 80 29.077 23.910 23.910 256 2HB ARG 80 1HB ARG 80 28.982 25.651 25.651 257 1HG ARG 80 2HG ARG 80 27.891 23.796 23.796 258 2HG ARG 80 1HG ARG 80 29.425 24.629 24.629 259 1HD ARG 80 2HD ARG 80 26.686 25.963 25.963 260 2HD ARG 80 1HD ARG 80 27.776 25.867 25.867 261 HE ARG 80 HE ARG 80 28.258 27.441 27.441 262 1HH1 ARG 80 2HH1 ARG 80 30.696 26.407 26.407 263 2HH1 ARG 80 1HH1 ARG 80 31.073 27.758 27.758 264 1HH2 ARG 80 1HH2 ARG 80 27.944 29.251 29.251 265 2HH2 ARG 80 2HH2 ARG 80 29.453 29.436 29.436 266 H ILE 81 H ILE 81 24.721 25.056 25.056 267 HA ILE 81 HA ILE 81 24.925 28.026 28.026 268 HB ILE 81 HB ILE 81 22.803 27.935 27.935 269 1HG1 ILE 81 2HG1 ILE 81 22.071 25.688 25.688 270 2HG1 ILE 81 1HG1 ILE 81 23.073 24.899 24.899 271 1HG2 ILE 81 1HG2 ILE 81 25.016 27.850 27.850 272 2HG2 ILE 81 3HG2 ILE 81 25.016 26.097 26.097 273 3HG2 ILE 81 2HG2 ILE 81 23.862 26.883 26.883 274 1HD1 ILE 81 1HD1 ILE 81 20.724 26.731 26.731 275 2HD1 ILE 81 3HD1 ILE 81 20.685 24.979 24.979 276 3HD1 ILE 81 2HD1 ILE 81 21.676 25.822 25.822 277 H GLY 82 H GLY 82 22.303 28.771 28.771 278 1HA GLY 82 2HA GLY 82 20.474 28.880 28.880 279 2HA GLY 82 1HA GLY 82 21.426 27.933 27.933 280 1HN NH2 83 1HT GLY 82 23.279 29.086 29.086 281 2HN NH2 83 2HT GLY 82 23.198 30.785 30.785 Start of MODEL 14 1 1H ACE 50 1HA ACE 50 -4.559 -0.942 -0.942 2 2H ACE 50 2HA ACE 50 -6.190 -1.568 -1.568 3 3H ACE 50 3HA ACE 50 -5.876 0.153 0.153 4 H TYR 50 H TYR 50 -6.232 0.492 0.492 5 HA TYR 50 HA TYR 50 -5.526 -1.502 -1.502 6 1HB TYR 50 2HB TYR 50 -6.483 1.388 1.388 7 2HB TYR 50 1HB TYR 50 -6.423 0.155 0.155 8 HD1 TYR 50 HD2 TYR 50 -7.688 -2.073 -2.073 9 HD2 TYR 50 HD1 TYR 50 -8.500 1.581 1.581 10 HE1 TYR 50 HE2 TYR 50 -9.892 -2.917 -2.917 11 HE2 TYR 50 HE1 TYR 50 -10.708 0.719 0.719 12 HH TYR 50 HH TYR 50 -11.570 -2.456 -2.456 13 H GLY 51 H GLY 51 -4.169 1.463 1.463 14 1HA GLY 51 2HA GLY 51 -2.064 2.486 2.486 15 2HA GLY 51 1HA GLY 51 -1.496 0.894 0.894 16 H ASP 52 H ASP 52 -3.480 1.021 1.021 17 HA ASP 52 HA ASP 52 -1.882 1.382 1.382 18 1HB ASP 52 2HB ASP 52 -3.883 1.947 1.947 19 2HB ASP 52 1HB ASP 52 -4.273 0.725 0.725 20 H THR 53 H THR 53 -3.506 4.181 4.181 21 HA THR 53 HA THR 53 -2.612 6.097 6.097 22 HB THR 53 HB THR 53 -3.274 6.599 6.599 23 HG1 THR 53 HG1 THR 53 -4.708 5.553 5.553 24 1HG2 THR 53 3HG2 THR 53 -2.675 8.612 8.612 25 2HG2 THR 53 2HG2 THR 53 -3.997 8.131 8.131 26 3HG2 THR 53 1HG2 THR 53 -4.325 8.628 8.628 27 H TRP 54 H TRP 54 -0.961 4.685 4.685 28 HA TRP 54 HA TRP 54 1.100 6.747 6.747 29 1HB TRP 54 2HB TRP 54 0.892 5.545 5.545 30 2HB TRP 54 1HB TRP 54 0.579 4.020 4.020 31 HD1 TRP 54 HD1 TRP 54 2.454 2.362 2.362 32 HE1 TRP 54 HE1 TRP 54 4.956 2.394 2.394 33 HE3 TRP 54 HE3 TRP 54 3.175 7.318 7.318 34 HZ2 TRP 54 HZ2 TRP 54 6.951 4.238 4.238 35 HZ3 TRP 54 HZ3 TRP 54 5.483 8.209 8.209 36 HH2 TRP 54 HH2 TRP 54 7.366 6.659 6.659 37 H ALA 55 H ALA 55 1.209 3.390 3.390 38 HA ALA 55 HA ALA 55 3.641 3.223 3.223 39 1HB ALA 55 3HB ALA 55 1.087 1.643 1.643 40 2HB ALA 55 2HB ALA 55 2.699 1.137 1.137 41 3HB ALA 55 1HB ALA 55 2.288 1.252 1.252 42 H GLY 56 H GLY 56 0.500 3.580 3.580 43 1HA GLY 56 2HA GLY 56 1.274 3.827 3.827 44 2HA GLY 56 1HA GLY 56 -0.155 4.599 4.599 45 H VAL 57 H VAL 57 1.453 6.238 6.238 46 HA VAL 57 HA VAL 57 2.306 8.256 8.256 47 HB VAL 57 HB VAL 57 1.599 8.469 8.469 48 1HG1 VAL 57 3HG1 VAL 57 2.058 10.761 10.761 49 2HG1 VAL 57 2HG1 VAL 57 1.537 10.922 10.922 50 3HG1 VAL 57 1HG1 VAL 57 3.140 10.328 10.328 51 1HG2 VAL 57 3HG2 VAL 57 -0.354 7.971 7.971 52 2HG2 VAL 57 2HG2 VAL 57 -0.480 9.577 9.577 53 3HG2 VAL 57 1HG2 VAL 57 0.014 9.367 9.367 54 H GLU 58 H GLU 58 3.700 6.369 6.369 55 HA GLU 58 HA GLU 58 6.118 8.000 8.000 56 1HB GLU 58 2HB GLU 58 5.278 6.138 6.138 57 2HB GLU 58 1HB GLU 58 6.051 5.010 5.010 58 1HG GLU 58 2HG GLU 58 7.407 7.328 7.328 59 2HG GLU 58 1HG GLU 58 7.594 5.630 5.630 60 H ALA 59 H ALA 59 4.753 5.493 5.493 61 HA ALA 59 HA ALA 59 7.073 4.608 4.608 62 1HB ALA 59 3HB ALA 59 4.125 4.425 4.425 63 2HB ALA 59 2HB ALA 59 5.421 3.532 3.532 64 3HB ALA 59 1HB ALA 59 5.037 3.222 3.222 65 H ILE 60 H ILE 60 4.632 7.059 7.059 66 HA ILE 60 HA ILE 60 5.771 7.602 7.602 67 HB ILE 60 HB ILE 60 4.212 9.657 9.657 68 1HG1 ILE 60 2HG1 ILE 60 2.699 8.529 8.529 69 2HG1 ILE 60 1HG1 ILE 60 4.068 9.530 9.530 70 1HG2 ILE 60 3HG2 ILE 60 3.500 7.549 7.549 71 2HG2 ILE 60 2HG2 ILE 60 2.912 6.932 6.932 72 3HG2 ILE 60 1HG2 ILE 60 2.132 8.311 8.311 73 1HD1 ILE 60 3HD1 ILE 60 3.215 11.348 11.348 74 2HD1 ILE 60 2HD1 ILE 60 1.794 10.362 10.362 75 3HD1 ILE 60 1HD1 ILE 60 2.108 10.940 10.940 76 H ILE 61 H ILE 61 5.711 8.856 8.856 77 HA ILE 61 HA ILE 61 7.124 11.208 11.208 78 HB ILE 61 HB ILE 61 6.687 9.235 9.235 79 1HG1 ILE 61 2HG1 ILE 61 6.473 12.262 12.262 80 2HG1 ILE 61 1HG1 ILE 61 5.174 11.161 11.161 81 1HG2 ILE 61 3HG2 ILE 61 8.981 11.122 11.122 82 2HG2 ILE 61 2HG2 ILE 61 8.170 10.171 10.171 83 3HG2 ILE 61 1HG2 ILE 61 8.986 9.351 9.351 84 1HD1 ILE 61 3HD1 ILE 61 5.290 10.145 10.145 85 2HD1 ILE 61 2HD1 ILE 61 6.563 11.277 11.277 86 3HD1 ILE 61 1HD1 ILE 61 4.966 11.869 11.869 87 H ARG 62 H ARG 62 8.205 7.933 7.933 88 HA ARG 62 HA ARG 62 11.019 8.130 8.130 89 1HB ARG 62 2HB ARG 62 9.488 6.024 6.024 90 2HB ARG 62 1HB ARG 62 9.524 6.081 6.081 91 1HG ARG 62 2HG ARG 62 12.222 6.263 6.263 92 2HG ARG 62 1HG ARG 62 11.680 5.385 5.385 93 1HD ARG 62 2HD ARG 62 11.324 4.522 4.522 94 2HD ARG 62 1HD ARG 62 12.256 3.724 3.724 95 HE ARG 62 HE ARG 62 9.886 3.563 3.563 96 1HH1 ARG 62 2HH1 ARG 62 8.152 4.266 4.266 97 2HH1 ARG 62 1HH1 ARG 62 7.931 2.792 2.792 98 1HH2 ARG 62 1HH2 ARG 62 10.763 1.274 1.274 99 2HH2 ARG 62 2HH2 ARG 62 9.462 1.056 1.056 100 H ILE 63 H ILE 63 8.884 8.436 8.436 101 HA ILE 63 HA ILE 63 11.164 8.741 8.741 102 HB ILE 63 HB ILE 63 8.281 9.058 9.058 103 1HG1 ILE 63 2HG1 ILE 63 8.092 7.107 7.107 104 2HG1 ILE 63 1HG1 ILE 63 8.179 6.493 6.493 105 1HG2 ILE 63 1HG2 ILE 63 10.129 9.262 9.262 106 2HG2 ILE 63 3HG2 ILE 63 10.708 7.662 7.662 107 3HG2 ILE 63 2HG2 ILE 63 9.142 7.861 7.861 108 1HD1 ILE 63 3HD1 ILE 63 10.646 5.986 5.986 109 2HD1 ILE 63 2HD1 ILE 63 10.515 6.556 6.556 110 3HD1 ILE 63 1HD1 ILE 63 9.614 5.162 5.162 111 H LEU 64 H LEU 64 8.850 10.745 10.745 112 HA LEU 64 HA LEU 64 9.293 13.019 13.019 113 1HB LEU 64 2HB LEU 64 7.728 14.130 14.130 114 2HB LEU 64 1HB LEU 64 7.347 12.488 12.488 115 HG LEU 64 HG LEU 64 8.799 12.648 12.648 116 1HD1 LEU 64 2HD1 LEU 64 8.709 15.637 15.637 117 2HD1 LEU 64 1HD1 LEU 64 9.291 14.930 14.930 118 3HD1 LEU 64 3HD1 LEU 64 10.189 14.720 14.720 119 1HD2 LEU 64 2HD2 LEU 64 6.250 12.974 12.974 120 2HD2 LEU 64 1HD2 LEU 64 7.047 13.961 13.961 121 3HD2 LEU 64 3HD2 LEU 64 6.506 14.670 14.670 122 H GLN 65 H GLN 65 10.832 11.666 11.666 123 HA GLN 65 HA GLN 65 12.604 14.012 14.012 124 1HB GLN 65 2HB GLN 65 13.271 13.005 13.005 125 2HB GLN 65 1HB GLN 65 11.644 12.400 12.400 126 1HG GLN 65 2HG GLN 65 12.884 10.289 10.289 127 2HG GLN 65 1HG GLN 65 14.259 10.903 10.903 128 1HE2 GLN 65 2HE2 GLN 65 10.853 9.554 9.554 129 2HE2 GLN 65 1HE2 GLN 65 10.939 10.092 10.092 130 H GLN 66 H GLN 66 12.778 10.564 10.564 131 HA GLN 66 HA GLN 66 15.500 10.699 10.699 132 1HB GLN 66 2HB GLN 66 13.074 9.151 9.151 133 2HB GLN 66 1HB GLN 66 14.518 8.951 8.951 134 1HG GLN 66 2HG GLN 66 15.750 8.220 8.220 135 2HG GLN 66 1HG GLN 66 14.260 8.392 8.392 136 1HE2 GLN 66 2HE2 GLN 66 12.814 5.453 5.453 137 2HE2 GLN 66 1HE2 GLN 66 12.408 6.957 6.957 138 H LEU 67 H LEU 67 12.637 11.766 11.766 139 HA LEU 67 HA LEU 67 14.174 12.488 12.488 140 1HB LEU 67 2HB LEU 67 11.308 13.140 13.140 141 2HB LEU 67 1HB LEU 67 12.001 13.512 13.512 142 HG LEU 67 HG LEU 67 11.884 10.708 10.708 143 1HD1 LEU 67 1HD1 LEU 67 10.169 12.067 12.067 144 2HD1 LEU 67 3HD1 LEU 67 10.033 10.377 10.377 145 3HD1 LEU 67 2HD1 LEU 67 9.600 11.612 11.612 146 1HD2 LEU 67 3HD2 LEU 67 12.560 11.633 11.633 147 2HD2 LEU 67 2HD2 LEU 67 13.714 10.969 10.969 148 3HD2 LEU 67 1HD2 LEU 67 12.443 9.960 9.960 149 H LEU 68 H LEU 68 12.872 14.178 14.178 150 HA LEU 68 HA LEU 68 13.503 16.778 16.778 151 1HB LEU 68 2HB LEU 68 11.927 16.515 16.515 152 2HB LEU 68 1HB LEU 68 13.085 15.532 15.532 153 HG LEU 68 HG LEU 68 14.527 17.325 17.325 154 1HD1 LEU 68 2HD1 LEU 68 12.434 19.075 19.075 155 2HD1 LEU 68 1HD1 LEU 68 13.813 19.725 19.725 156 3HD1 LEU 68 3HD1 LEU 68 14.069 18.769 18.769 157 1HD2 LEU 68 3HD2 LEU 68 12.771 16.946 16.946 158 2HD2 LEU 68 2HD2 LEU 68 13.062 18.674 18.674 159 3HD2 LEU 68 1HD2 LEU 68 11.653 17.971 17.971 160 H PHE 69 H PHE 69 15.343 14.060 14.060 161 HA PHE 69 HA PHE 69 17.634 15.682 15.682 162 1HB PHE 69 2HB PHE 69 17.439 12.749 12.749 163 2HB PHE 69 1HB PHE 69 18.856 13.454 13.454 164 HD1 PHE 69 HD2 PHE 69 16.559 15.095 15.095 165 HD2 PHE 69 HD1 PHE 69 17.803 11.093 11.093 166 HE1 PHE 69 HE2 PHE 69 15.740 14.409 14.409 167 HE2 PHE 69 HE1 PHE 69 16.973 10.407 10.407 168 HZ PHE 69 HZ PHE 69 15.940 12.065 12.065 169 H ILE 70 H ILE 70 16.482 14.243 14.243 170 HA ILE 70 HA ILE 70 18.834 14.295 14.295 171 HB ILE 70 HB ILE 70 16.002 14.918 14.918 172 1HG1 ILE 70 2HG1 ILE 70 15.915 12.959 12.959 173 2HG1 ILE 70 1HG1 ILE 70 15.836 12.389 12.389 174 1HG2 ILE 70 3HG2 ILE 70 18.356 13.579 13.579 175 2HG2 ILE 70 2HG2 ILE 70 16.747 13.796 13.796 176 3HG2 ILE 70 1HG2 ILE 70 17.745 15.192 15.192 177 1HD1 ILE 70 1HD1 ILE 70 18.330 11.822 11.822 178 2HD1 ILE 70 3HD1 ILE 70 18.198 12.348 12.348 179 3HD1 ILE 70 2HD1 ILE 70 17.272 10.975 10.975 180 H HIS 71 H HIS 71 16.675 17.115 17.115 181 HA HIS 71 HA HIS 71 17.999 18.731 18.731 182 1HB HIS 71 2HB HIS 71 16.834 20.548 20.548 183 2HB HIS 71 1HB HIS 71 15.903 19.273 19.273 184 HD1 HIS 71 HD1 HIS 71 17.129 22.316 22.316 185 HD2 HIS 71 HD2 HIS 71 17.509 18.492 18.492 186 HE1 HIS 71 HE1 HIS 71 17.714 22.486 22.486 187 H PHE 72 H PHE 72 19.042 17.559 17.559 188 HA PHE 72 HA PHE 72 21.270 19.467 19.467 189 1HB PHE 72 2HB PHE 72 19.998 18.462 18.462 190 2HB PHE 72 1HB PHE 72 20.821 16.954 16.954 191 HD1 PHE 72 HD1 PHE 72 23.346 16.877 16.877 192 HD2 PHE 72 HD2 PHE 72 21.159 20.246 20.246 193 HE1 PHE 72 HE1 PHE 72 25.316 17.635 17.635 194 HE2 PHE 72 HE2 PHE 72 23.146 21.007 21.007 195 HZ PHE 72 HZ PHE 72 25.228 19.699 19.699 196 H ARG 73 H ARG 73 20.647 16.489 16.489 197 HA ARG 73 HA ARG 73 23.508 15.773 15.773 198 1HB ARG 73 2HB ARG 73 21.012 14.447 14.447 199 2HB ARG 73 1HB ARG 73 22.608 13.716 13.716 200 1HG ARG 73 2HG ARG 73 22.389 14.455 14.455 201 2HG ARG 73 1HG ARG 73 20.729 14.708 14.708 202 1HD ARG 73 2HD ARG 73 20.482 12.358 12.358 203 2HD ARG 73 1HD ARG 73 22.124 12.032 12.032 204 HE ARG 73 HE ARG 73 20.382 13.211 13.211 205 1HH1 ARG 73 1HH2 ARG 73 19.635 10.514 10.514 206 2HH1 ARG 73 2HH2 ARG 73 20.116 9.366 9.366 207 1HH2 ARG 73 2HH1 ARG 73 21.866 11.831 11.831 208 2HH2 ARG 73 1HH1 ARG 73 21.410 10.162 10.162 209 H ILE 74 H ILE 74 21.054 17.380 17.380 210 HA ILE 74 HA ILE 74 22.300 17.420 17.420 211 HB ILE 74 HB ILE 74 19.572 17.954 17.954 212 1HG1 ILE 74 2HG1 ILE 74 18.812 16.627 16.627 213 2HG1 ILE 74 1HG1 ILE 74 20.415 16.754 16.754 214 1HG2 ILE 74 1HG2 ILE 74 20.356 19.174 19.174 215 2HG2 ILE 74 3HG2 ILE 74 18.738 19.125 19.125 216 3HG2 ILE 74 2HG2 ILE 74 19.965 20.106 20.106 217 1HD1 ILE 74 1HD1 ILE 74 19.895 15.313 15.313 218 2HD1 ILE 74 3HD1 ILE 74 20.035 14.538 14.538 219 3HD1 ILE 74 2HD1 ILE 74 21.410 15.373 15.373 220 H GLY 75 H GLY 75 21.016 19.931 19.931 221 1HA GLY 75 2HA GLY 75 22.267 22.107 22.107 222 2HA GLY 75 1HA GLY 75 21.755 22.133 22.133 223 H CYS 76 H CYS 76 23.257 20.832 20.832 224 HA CYS 76 HA CYS 76 25.785 22.085 22.085 225 1HB CYS 76 2HB CYS 76 24.895 19.481 19.481 226 2HB CYS 76 1HB CYS 76 26.356 20.328 20.328 227 HG CYS 76 HG CYS 76 23.557 21.018 21.018 228 H ARG 77 H ARG 77 24.872 19.465 19.465 229 HA ARG 77 HA ARG 77 27.733 18.637 18.637 230 1HB ARG 77 2HB ARG 77 25.833 16.976 16.976 231 2HB ARG 77 1HB ARG 77 25.285 17.353 17.353 232 1HG ARG 77 2HG ARG 77 27.247 16.450 16.450 233 2HG ARG 77 1HG ARG 77 28.114 16.387 16.387 234 1HD ARG 77 2HD ARG 77 25.588 14.749 14.749 235 2HD ARG 77 1HD ARG 77 27.217 14.111 14.111 236 HE ARG 77 HE ARG 77 25.885 14.815 14.815 237 1HH1 ARG 77 1HH2 ARG 77 28.598 15.787 15.787 238 2HH1 ARG 77 2HH2 ARG 77 29.525 14.415 14.415 239 1HH2 ARG 77 2HH1 ARG 77 26.975 12.185 12.185 240 2HH2 ARG 77 1HH1 ARG 77 28.556 12.275 12.275 241 H HIS 78 H HIS 78 25.295 20.515 20.515 242 HA HIS 78 HA HIS 78 25.950 20.188 20.188 243 1HB HIS 78 2HB HIS 78 24.987 22.597 22.597 244 2HB HIS 78 1HB HIS 78 25.328 22.779 22.779 245 HD1 HIS 78 HD1 HIS 78 22.477 23.028 23.028 246 HD2 HIS 78 HD2 HIS 78 24.053 19.646 19.646 247 HE1 HIS 78 HE1 HIS 78 20.599 21.612 21.612 248 H SER 79 H SER 79 27.151 23.036 23.036 249 HA SER 79 HA SER 79 29.762 23.076 23.076 250 1HB SER 79 2HB SER 79 29.878 22.450 22.450 251 2HB SER 79 1HB SER 79 28.790 23.786 23.786 252 HG SER 79 HG SER 79 31.418 23.861 23.861 253 H ARG 80 H ARG 80 30.115 25.546 25.546 254 HA ARG 80 HA ARG 80 28.431 27.229 27.229 255 1HB ARG 80 2HB ARG 80 30.915 27.714 27.714 256 2HB ARG 80 1HB ARG 80 29.988 29.109 29.109 257 1HG ARG 80 2HG ARG 80 31.706 28.726 28.726 258 2HG ARG 80 1HG ARG 80 30.162 28.369 28.369 259 1HD ARG 80 2HD ARG 80 30.562 25.920 25.920 260 2HD ARG 80 1HD ARG 80 32.120 26.283 26.283 261 HE ARG 80 HE ARG 80 31.647 26.133 26.133 262 1HH1 ARG 80 2HH1 ARG 80 31.903 28.740 28.740 263 2HH1 ARG 80 1HH1 ARG 80 33.562 29.187 29.187 264 1HH2 ARG 80 1HH2 ARG 80 34.246 26.367 26.367 265 2HH2 ARG 80 2HH2 ARG 80 34.954 27.783 27.783 266 H ILE 81 H ILE 81 26.674 26.290 26.290 267 HA ILE 81 HA ILE 81 25.076 26.663 26.663 268 HB ILE 81 HB ILE 81 25.617 29.552 29.552 269 1HG1 ILE 81 2HG1 ILE 81 25.388 28.096 28.096 270 2HG1 ILE 81 1HG1 ILE 81 24.058 29.211 29.211 271 1HG2 ILE 81 2HG2 ILE 81 23.030 28.214 28.214 272 2HG2 ILE 81 1HG2 ILE 81 23.163 29.868 29.868 273 3HG2 ILE 81 3HG2 ILE 81 23.974 29.384 29.384 274 1HD1 ILE 81 2HD1 ILE 81 23.949 26.269 26.269 275 2HD1 ILE 81 1HD1 ILE 81 23.256 26.963 26.963 276 3HD1 ILE 81 3HD1 ILE 81 22.611 27.405 27.405 277 H GLY 82 H GLY 82 27.391 26.203 26.203 278 1HA GLY 82 2HA GLY 82 27.269 28.032 28.032 279 2HA GLY 82 1HA GLY 82 28.838 27.643 27.643 280 1HN NH2 83 1HT GLY 82 29.731 25.534 25.534 281 2HN NH2 83 2HT GLY 82 28.934 24.474 24.474 Start of MODEL 15 1 1H ACE 50 1HA ACE 50 -1.993 -4.898 -4.898 2 2H ACE 50 2HA ACE 50 -1.996 -5.022 -5.022 3 3H ACE 50 3HA ACE 50 -0.496 -4.645 -4.645 4 H TYR 50 H TYR 50 -0.955 -2.901 -2.901 5 HA TYR 50 HA TYR 50 -2.730 -0.730 -0.730 6 1HB TYR 50 2HB TYR 50 -1.439 0.416 0.416 7 2HB TYR 50 1HB TYR 50 -2.491 -0.935 -0.935 8 HD1 TYR 50 HD2 TYR 50 1.075 0.033 0.033 9 HD2 TYR 50 HD1 TYR 50 -1.595 -3.008 -3.008 10 HE1 TYR 50 HE2 TYR 50 2.953 -1.205 -1.205 11 HE2 TYR 50 HE1 TYR 50 0.285 -4.233 -4.233 12 HH TYR 50 HH TYR 50 2.575 -4.379 -4.379 13 H GLY 51 H GLY 51 -1.308 -1.088 -1.088 14 1HA GLY 51 2HA GLY 51 0.678 1.166 1.166 15 2HA GLY 51 1HA GLY 51 0.841 -0.312 -0.312 16 H ASP 52 H ASP 52 -1.489 2.330 2.330 17 HA ASP 52 HA ASP 52 -2.563 1.947 1.947 18 1HB ASP 52 2HB ASP 52 -4.521 3.218 3.218 19 2HB ASP 52 1HB ASP 52 -4.193 1.869 1.869 20 H THR 53 H THR 53 -3.387 4.941 4.941 21 HA THR 53 HA THR 53 -2.155 6.370 6.370 22 HB THR 53 HB THR 53 -3.947 7.342 7.342 23 HG1 THR 53 HG1 THR 53 -1.585 8.553 8.553 24 1HG2 THR 53 1HG2 THR 53 -2.911 6.650 6.650 25 2HG2 THR 53 3HG2 THR 53 -1.669 7.858 7.858 26 3HG2 THR 53 2HG2 THR 53 -3.342 8.344 8.344 27 H TRP 54 H TRP 54 -0.537 5.666 5.666 28 HA TRP 54 HA TRP 54 1.626 7.515 7.515 29 1HB TRP 54 2HB TRP 54 2.838 6.685 6.685 30 2HB TRP 54 1HB TRP 54 1.172 6.755 6.755 31 HD1 TRP 54 HD1 TRP 54 0.128 4.469 4.469 32 HE1 TRP 54 HE1 TRP 54 0.991 2.145 2.145 33 HE3 TRP 54 HE3 TRP 54 4.486 4.936 4.936 34 HZ2 TRP 54 HZ2 TRP 54 3.170 0.677 0.677 35 HZ3 TRP 54 HZ3 TRP 54 5.981 2.965 2.965 36 HH2 TRP 54 HH2 TRP 54 5.322 0.832 0.832 37 H ALA 55 H ALA 55 1.008 4.082 4.082 38 HA ALA 55 HA ALA 55 3.632 3.449 3.449 39 1HB ALA 55 2HB ALA 55 2.038 1.696 1.696 40 2HB ALA 55 1HB ALA 55 0.981 2.016 2.016 41 3HB ALA 55 3HB ALA 55 2.570 1.318 1.318 42 H GLY 56 H GLY 56 0.667 4.398 4.398 43 1HA GLY 56 2HA GLY 56 1.658 4.140 4.140 44 2HA GLY 56 1HA GLY 56 0.197 5.001 5.001 45 H VAL 57 H VAL 57 1.279 6.897 6.897 46 HA VAL 57 HA VAL 57 2.349 8.761 8.761 47 HB VAL 57 HB VAL 57 0.894 9.280 9.280 48 1HG1 VAL 57 1HG1 VAL 57 2.557 8.288 8.288 49 2HG1 VAL 57 3HG1 VAL 57 3.704 9.536 9.536 50 3HG1 VAL 57 2HG1 VAL 57 2.209 9.969 9.969 51 1HG2 VAL 57 3HG2 VAL 57 3.220 11.082 11.082 52 2HG2 VAL 57 2HG2 VAL 57 1.640 11.035 11.035 53 3HG2 VAL 57 1HG2 VAL 57 1.795 11.600 11.600 54 H GLU 58 H GLU 58 3.720 6.788 6.788 55 HA GLU 58 HA GLU 58 6.306 8.098 8.098 56 1HB GLU 58 2HB GLU 58 5.450 6.728 6.728 57 2HB GLU 58 1HB GLU 58 5.588 5.277 5.277 58 1HG GLU 58 2HG GLU 58 7.480 5.517 5.517 59 2HG GLU 58 1HG GLU 58 8.048 5.661 5.661 60 H ALA 59 H ALA 59 4.622 5.854 5.854 61 HA ALA 59 HA ALA 59 6.905 4.670 4.670 62 1HB ALA 59 2HB ALA 59 4.846 3.333 3.333 63 2HB ALA 59 1HB ALA 59 3.898 4.468 4.468 64 3HB ALA 59 3HB ALA 59 5.110 3.477 3.477 65 H ILE 60 H ILE 60 4.358 7.032 7.032 66 HA ILE 60 HA ILE 60 5.313 7.420 7.420 67 HB ILE 60 HB ILE 60 3.882 9.566 9.566 68 1HG1 ILE 60 2HG1 ILE 60 2.427 8.551 8.551 69 2HG1 ILE 60 1HG1 ILE 60 3.910 9.427 9.427 70 1HG2 ILE 60 3HG2 ILE 60 2.516 6.901 6.901 71 2HG2 ILE 60 2HG2 ILE 60 1.730 8.280 8.280 72 3HG2 ILE 60 1HG2 ILE 60 3.031 7.455 7.455 73 1HD1 ILE 60 3HD1 ILE 60 1.629 10.482 10.482 74 2HD1 ILE 60 2HD1 ILE 60 2.032 11.009 11.009 75 3HD1 ILE 60 1HD1 ILE 60 3.136 11.336 11.336 76 H ILE 61 H ILE 61 5.711 8.730 8.730 77 HA ILE 61 HA ILE 61 7.143 11.016 11.016 78 HB ILE 61 HB ILE 61 6.920 9.279 9.279 79 1HG1 ILE 61 2HG1 ILE 61 6.970 12.297 12.297 80 2HG1 ILE 61 1HG1 ILE 61 5.526 11.296 11.296 81 1HG2 ILE 61 2HG2 ILE 61 9.394 10.991 10.991 82 2HG2 ILE 61 1HG2 ILE 61 8.745 10.204 10.204 83 3HG2 ILE 61 3HG2 ILE 61 9.292 9.233 9.233 84 1HD1 ILE 61 1HD1 ILE 61 6.095 10.535 10.535 85 2HD1 ILE 61 3HD1 ILE 61 7.497 11.598 11.598 86 3HD1 ILE 61 2HD1 ILE 61 5.893 12.280 12.280 87 H ARG 62 H ARG 62 8.075 7.666 7.666 88 HA ARG 62 HA ARG 62 10.887 8.044 8.044 89 1HB ARG 62 2HB ARG 62 9.630 5.845 5.845 90 2HB ARG 62 1HB ARG 62 9.392 5.720 5.720 91 1HG ARG 62 2HG ARG 62 11.809 5.719 5.719 92 2HG ARG 62 1HG ARG 62 12.130 6.090 6.090 93 1HD ARG 62 2HD ARG 62 11.030 3.838 3.838 94 2HD ARG 62 1HD ARG 62 11.019 3.506 3.506 95 HE ARG 62 HE ARG 62 13.440 3.473 3.473 96 1HH1 ARG 62 2HH1 ARG 62 13.459 5.559 5.559 97 2HH1 ARG 62 1HH1 ARG 62 14.214 4.644 4.644 98 1HH2 ARG 62 1HH2 ARG 62 13.719 1.590 1.590 99 2HH2 ARG 62 2HH2 ARG 62 14.363 2.318 2.318 100 H ILE 63 H ILE 63 8.583 8.415 8.415 101 HA ILE 63 HA ILE 63 10.744 8.424 8.424 102 HB ILE 63 HB ILE 63 7.875 9.124 9.124 103 1HG1 ILE 63 2HG1 ILE 63 7.453 7.238 7.238 104 2HG1 ILE 63 1HG1 ILE 63 7.163 6.721 6.721 105 1HG2 ILE 63 3HG2 ILE 63 9.954 7.354 7.354 106 2HG2 ILE 63 2HG2 ILE 63 8.383 7.765 7.765 107 3HG2 ILE 63 1HG2 ILE 63 9.586 9.020 9.020 108 1HD1 ILE 63 1HD1 ILE 63 9.697 6.129 6.129 109 2HD1 ILE 63 3HD1 ILE 63 8.403 5.009 5.009 110 3HD1 ILE 63 2HD1 ILE 63 9.409 5.609 5.609 111 H LEU 64 H LEU 64 9.319 10.498 10.498 112 HA LEU 64 HA LEU 64 9.734 12.846 12.846 113 1HB LEU 64 2HB LEU 64 7.915 13.791 13.791 114 2HB LEU 64 1HB LEU 64 7.624 12.162 12.162 115 HG LEU 64 HG LEU 64 8.844 12.518 12.518 116 1HD1 LEU 64 3HD1 LEU 64 8.817 15.455 15.455 117 2HD1 LEU 64 2HD1 LEU 64 9.271 14.850 14.850 118 3HD1 LEU 64 1HD1 LEU 64 10.293 14.555 14.555 119 1HD2 LEU 64 2HD2 LEU 64 6.327 12.808 12.808 120 2HD2 LEU 64 1HD2 LEU 64 6.984 13.926 13.926 121 3HD2 LEU 64 3HD2 LEU 64 6.587 14.475 14.475 122 H GLN 65 H GLN 65 10.662 11.562 11.562 123 HA GLN 65 HA GLN 65 12.504 13.752 13.752 124 1HB GLN 65 2HB GLN 65 13.324 12.340 12.340 125 2HB GLN 65 1HB GLN 65 11.573 12.453 12.453 126 1HG GLN 65 2HG GLN 65 12.155 10.191 10.191 127 2HG GLN 65 1HG GLN 65 11.519 10.137 10.137 128 1HE2 GLN 65 2HE2 GLN 65 14.386 8.547 8.547 129 2HE2 GLN 65 1HE2 GLN 65 12.700 8.699 8.699 130 H GLN 66 H GLN 66 12.531 10.767 10.767 131 HA GLN 66 HA GLN 66 15.372 10.508 10.508 132 1HB GLN 66 2HB GLN 66 12.904 9.325 9.325 133 2HB GLN 66 1HB GLN 66 14.142 9.459 9.459 134 1HG GLN 66 2HG GLN 66 15.586 8.345 8.345 135 2HG GLN 66 1HG GLN 66 13.991 7.622 7.622 136 1HE2 GLN 66 2HE2 GLN 66 14.071 6.131 6.131 137 2HE2 GLN 66 1HE2 GLN 66 12.987 6.977 6.977 138 H LEU 67 H LEU 67 12.914 11.576 11.576 139 HA LEU 67 HA LEU 67 14.845 12.716 12.716 140 1HB LEU 67 2HB LEU 67 11.890 13.512 13.512 141 2HB LEU 67 1HB LEU 67 12.830 13.822 13.822 142 HG LEU 67 HG LEU 67 12.212 11.026 11.026 143 1HD1 LEU 67 3HD1 LEU 67 10.994 12.529 12.529 144 2HD1 LEU 67 2HD1 LEU 67 10.644 10.861 10.861 145 3HD1 LEU 67 1HD1 LEU 67 10.171 12.153 12.153 146 1HD2 LEU 67 3HD2 LEU 67 13.435 11.927 11.927 147 2HD2 LEU 67 2HD2 LEU 67 14.335 11.154 11.154 148 3HD2 LEU 67 1HD2 LEU 67 13.089 10.265 10.265 149 H LEU 68 H LEU 68 13.273 14.053 14.053 150 HA LEU 68 HA LEU 68 14.061 16.755 16.755 151 1HB LEU 68 2HB LEU 68 12.192 16.207 16.207 152 2HB LEU 68 1HB LEU 68 13.244 15.192 15.192 153 HG LEU 68 HG LEU 68 14.532 16.995 16.995 154 1HD1 LEU 68 2HD1 LEU 68 12.615 18.801 18.801 155 2HD1 LEU 68 1HD1 LEU 68 13.821 19.411 19.411 156 3HD1 LEU 68 3HD1 LEU 68 14.330 18.579 18.579 157 1HD2 LEU 68 3HD2 LEU 68 12.552 16.453 16.453 158 2HD2 LEU 68 2HD2 LEU 68 12.789 18.187 18.187 159 3HD2 LEU 68 1HD2 LEU 68 11.537 17.507 17.507 160 H PHE 69 H PHE 69 15.700 13.884 13.884 161 HA PHE 69 HA PHE 69 17.937 15.362 15.362 162 1HB PHE 69 2HB PHE 69 17.659 13.316 13.316 163 2HB PHE 69 1HB PHE 69 17.001 12.518 12.518 164 HD1 PHE 69 HD1 PHE 69 20.349 13.909 13.909 165 HD2 PHE 69 HD2 PHE 69 18.135 10.819 10.819 166 HE1 PHE 69 HE1 PHE 69 22.398 12.646 12.646 167 HE2 PHE 69 HE2 PHE 69 20.171 9.556 9.556 168 HZ PHE 69 HZ PHE 69 22.344 10.462 10.462 169 H ILE 70 H ILE 70 17.116 13.430 13.430 170 HA ILE 70 HA ILE 70 19.617 13.687 13.687 171 HB ILE 70 HB ILE 70 16.964 13.639 13.639 172 1HG1 ILE 70 2HG1 ILE 70 16.642 11.797 11.797 173 2HG1 ILE 70 1HG1 ILE 70 17.202 11.088 11.088 174 1HG2 ILE 70 2HG2 ILE 70 19.038 13.869 13.869 175 2HG2 ILE 70 1HG2 ILE 70 19.698 12.418 12.418 176 3HG2 ILE 70 3HG2 ILE 70 18.281 12.323 12.323 177 1HD1 ILE 70 3HD1 ILE 70 18.951 11.715 11.715 178 2HD1 ILE 70 2HD1 ILE 70 18.337 10.129 10.129 179 3HD1 ILE 70 1HD1 ILE 70 19.498 10.929 10.929 180 H HIS 71 H HIS 71 16.899 15.948 15.948 181 HA HIS 71 HA HIS 71 17.861 17.635 17.635 182 1HB HIS 71 2HB HIS 71 16.291 19.178 19.178 183 2HB HIS 71 1HB HIS 71 15.647 17.774 17.774 184 HD1 HIS 71 HD1 HIS 71 15.303 20.843 20.843 185 HD2 HIS 71 HD2 HIS 71 17.719 18.050 18.050 186 HE1 HIS 71 HE1 HIS 71 15.695 21.566 21.566 187 H PHE 72 H PHE 72 19.135 17.020 17.020 188 HA PHE 72 HA PHE 72 20.839 19.410 19.410 189 1HB PHE 72 2HB PHE 72 19.833 18.290 18.290 190 2HB PHE 72 1HB PHE 72 20.876 16.920 16.920 191 HD1 PHE 72 HD2 PHE 72 23.385 17.181 17.181 192 HD2 PHE 72 HD1 PHE 72 20.728 20.322 20.322 193 HE1 PHE 72 HE2 PHE 72 25.207 18.297 18.297 194 HE2 PHE 72 HE1 PHE 72 22.560 21.443 21.443 195 HZ PHE 72 HZ PHE 72 24.803 20.436 20.436 196 H ARG 73 H ARG 73 20.951 16.248 16.248 197 HA ARG 73 HA ARG 73 23.903 16.236 16.236 198 1HB ARG 73 2HB ARG 73 21.678 14.243 14.243 199 2HB ARG 73 1HB ARG 73 23.393 13.860 13.860 200 1HG ARG 73 2HG ARG 73 23.281 15.083 15.083 201 2HG ARG 73 1HG ARG 73 21.662 14.464 14.464 202 1HD ARG 73 2HD ARG 73 24.215 12.805 12.805 203 2HD ARG 73 1HD ARG 73 23.250 12.765 12.765 204 HE ARG 73 HE ARG 73 21.444 11.704 11.704 205 1HH1 ARG 73 1HH2 ARG 73 21.548 12.186 12.186 206 2HH1 ARG 73 2HH2 ARG 73 22.588 11.008 11.008 207 1HH2 ARG 73 2HH1 ARG 73 24.061 10.164 10.164 208 2HH2 ARG 73 1HH1 ARG 73 24.052 9.822 9.822 209 H ILE 74 H ILE 74 21.125 17.016 17.016 210 HA ILE 74 HA ILE 74 22.254 17.011 17.011 211 HB ILE 74 HB ILE 74 19.518 17.564 17.564 212 1HG1 ILE 74 2HG1 ILE 74 20.489 15.602 15.602 213 2HG1 ILE 74 1HG1 ILE 74 20.317 15.239 15.239 214 1HG2 ILE 74 3HG2 ILE 74 20.329 17.987 17.987 215 2HG2 ILE 74 2HG2 ILE 74 18.684 18.090 18.090 216 3HG2 ILE 74 1HG2 ILE 74 19.873 19.270 19.270 217 1HD1 ILE 74 3HD1 ILE 74 17.843 15.740 15.740 218 2HD1 ILE 74 2HD1 ILE 74 18.043 16.111 16.111 219 3HD1 ILE 74 1HD1 ILE 74 18.322 14.487 14.487 220 H GLY 75 H GLY 75 20.718 19.504 19.504 221 1HA GLY 75 2HA GLY 75 21.592 21.690 21.690 222 2HA GLY 75 1HA GLY 75 21.015 21.824 21.824 223 H CYS 76 H CYS 76 22.789 20.782 20.782 224 HA CYS 76 HA CYS 76 24.906 22.657 22.657 225 1HB CYS 76 2HB CYS 76 24.816 19.867 19.867 226 2HB CYS 76 1HB CYS 76 25.805 21.187 21.187 227 HG CYS 76 HG CYS 76 23.919 22.143 22.143 228 H ARG 77 H ARG 77 24.711 19.530 19.530 229 HA ARG 77 HA ARG 77 27.578 19.534 19.534 230 1HB ARG 77 2HB ARG 77 25.832 17.537 17.537 231 2HB ARG 77 1HB ARG 77 25.604 17.661 17.661 232 1HG ARG 77 2HG ARG 77 27.284 15.976 15.976 233 2HG ARG 77 1HG ARG 77 28.135 17.377 17.377 234 1HD ARG 77 2HD ARG 77 27.817 17.012 17.012 235 2HD ARG 77 1HD ARG 77 29.084 16.143 16.143 236 HE ARG 77 HE ARG 77 29.621 18.625 18.625 237 1HH1 ARG 77 2HH1 ARG 77 28.576 20.514 20.514 238 2HH1 ARG 77 1HH1 ARG 77 29.433 20.471 20.471 239 1HH2 ARG 77 1HH2 ARG 77 30.710 17.261 17.261 240 2HH2 ARG 77 2HH2 ARG 77 30.653 18.562 18.562 241 H HIS 78 H HIS 78 24.541 20.126 20.126 242 HA HIS 78 HA HIS 78 25.518 20.360 20.360 243 1HB HIS 78 2HB HIS 78 23.095 20.404 20.404 244 2HB HIS 78 1HB HIS 78 23.212 21.821 21.821 245 HD1 HIS 78 HD1 HIS 78 23.476 24.120 24.120 246 HD2 HIS 78 HD2 HIS 78 23.458 20.826 20.826 247 HE1 HIS 78 HE1 HIS 78 23.227 24.899 24.899 248 H SER 79 H SER 79 25.260 22.670 22.670 249 HA SER 79 HA SER 79 27.552 24.109 24.109 250 1HB SER 79 2HB SER 79 26.709 26.172 26.172 251 2HB SER 79 1HB SER 79 27.172 24.714 24.714 252 HG SER 79 HG SER 79 25.249 24.308 24.308 253 H ARG 80 H ARG 80 24.540 24.093 24.093 254 HA ARG 80 HA ARG 80 24.148 26.791 26.791 255 1HB ARG 80 2HB ARG 80 22.569 25.038 25.038 256 2HB ARG 80 1HB ARG 80 23.786 24.319 24.319 257 1HG ARG 80 2HG ARG 80 23.782 26.191 26.191 258 2HG ARG 80 1HG ARG 80 22.892 27.200 27.200 259 1HD ARG 80 2HD ARG 80 21.693 24.662 24.662 260 2HD ARG 80 1HD ARG 80 21.526 26.239 26.239 261 HE ARG 80 HE ARG 80 20.744 26.685 26.685 262 1HH1 ARG 80 2HH1 ARG 80 19.717 24.143 24.143 263 2HH1 ARG 80 1HH1 ARG 80 18.161 24.109 24.109 264 1HH2 ARG 80 1HH2 ARG 80 18.879 26.910 26.910 265 2HH2 ARG 80 2HH2 ARG 80 17.661 25.745 25.745 266 H ILE 81 H ILE 81 26.503 24.606 24.606 267 HA ILE 81 HA ILE 81 27.712 26.863 26.863 268 HB ILE 81 HB ILE 81 28.771 25.105 25.105 269 1HG1 ILE 81 2HG1 ILE 81 27.094 23.071 23.071 270 2HG1 ILE 81 1HG1 ILE 81 28.828 23.217 23.217 271 1HG2 ILE 81 2HG2 ILE 81 26.585 26.107 26.107 272 2HG2 ILE 81 1HG2 ILE 81 25.731 24.868 24.868 273 3HG2 ILE 81 3HG2 ILE 81 26.623 24.448 24.448 274 1HD1 ILE 81 2HD1 ILE 81 27.340 22.529 22.529 275 2HD1 ILE 81 1HD1 ILE 81 28.233 21.403 21.403 276 3HD1 ILE 81 3HD1 ILE 81 29.083 22.685 22.685 277 H GLY 82 H GLY 82 27.941 26.633 26.633 278 1HA GLY 82 2HA GLY 82 29.662 26.989 26.989 279 2HA GLY 82 1HA GLY 82 30.854 26.474 26.474 280 1HN NH2 83 1HT GLY 82 30.383 24.000 24.000 281 2HN NH2 83 2HT GLY 82 30.208 22.958 22.958 Start of MODEL 16 1 1H ACE 50 1HA ACE 50 -3.535 -2.409 -2.409 2 2H ACE 50 2HA ACE 50 -5.117 -3.151 -3.151 3 3H ACE 50 3HA ACE 50 -3.841 -3.415 -3.415 4 H TYR 50 H TYR 50 -2.919 -1.206 -1.206 5 HA TYR 50 HA TYR 50 -5.181 0.695 0.695 6 1HB TYR 50 2HB TYR 50 -4.663 -0.930 -0.930 7 2HB TYR 50 1HB TYR 50 -3.093 -0.149 -0.149 8 HD1 TYR 50 HD2 TYR 50 -6.733 0.373 0.373 9 HD2 TYR 50 HD1 TYR 50 -2.878 2.113 2.113 10 HE1 TYR 50 HE2 TYR 50 -7.714 2.165 2.165 11 HE2 TYR 50 HE1 TYR 50 -3.871 3.898 3.898 12 HH TYR 50 HH TYR 50 -6.728 3.767 3.767 13 H GLY 51 H GLY 51 -4.035 1.628 1.628 14 1HA GLY 51 2HA GLY 51 -2.757 4.016 4.016 15 2HA GLY 51 1HA GLY 51 -1.407 2.903 2.903 16 H ASP 52 H ASP 52 -3.990 2.306 2.306 17 HA ASP 52 HA ASP 52 -2.505 1.778 1.778 18 1HB ASP 52 2HB ASP 52 -5.201 3.210 3.210 19 2HB ASP 52 1HB ASP 52 -4.536 2.458 2.458 20 H THR 53 H THR 53 -3.902 5.007 5.007 21 HA THR 53 HA THR 53 -2.691 6.301 6.301 22 HB THR 53 HB THR 53 -3.309 7.572 7.572 23 HG1 THR 53 HG1 THR 53 -4.819 6.365 6.365 24 1HG2 THR 53 3HG2 THR 53 -3.615 8.606 8.606 25 2HG2 THR 53 2HG2 THR 53 -3.920 9.508 9.508 26 3HG2 THR 53 1HG2 THR 53 -2.277 9.068 9.068 27 H TRP 54 H TRP 54 -1.235 5.508 5.508 28 HA TRP 54 HA TRP 54 0.996 7.314 7.314 29 1HB TRP 54 2HB TRP 54 0.945 6.464 6.464 30 2HB TRP 54 1HB TRP 54 0.373 4.879 4.879 31 HD1 TRP 54 HD1 TRP 54 2.147 3.072 3.072 32 HE1 TRP 54 HE1 TRP 54 4.669 2.900 2.900 33 HE3 TRP 54 HE3 TRP 54 3.131 7.842 7.842 34 HZ2 TRP 54 HZ2 TRP 54 6.786 4.566 4.566 35 HZ3 TRP 54 HZ3 TRP 54 5.494 8.555 8.555 36 HH2 TRP 54 HH2 TRP 54 7.314 6.903 6.903 37 H ALA 55 H ALA 55 0.633 3.901 3.901 38 HA ALA 55 HA ALA 55 3.090 3.359 3.359 39 1HB ALA 55 3HB ALA 55 0.371 2.109 2.109 40 2HB ALA 55 2HB ALA 55 1.925 1.381 1.381 41 3HB ALA 55 1HB ALA 55 1.458 1.604 1.604 42 H GLY 56 H GLY 56 0.037 4.251 4.251 43 1HA GLY 56 2HA GLY 56 0.830 4.322 4.322 44 2HA GLY 56 1HA GLY 56 -0.449 5.334 5.334 45 H VAL 57 H VAL 57 1.223 6.750 6.750 46 HA VAL 57 HA VAL 57 2.360 8.680 8.680 47 HB VAL 57 HB VAL 57 2.047 8.674 8.674 48 1HG1 VAL 57 2HG1 VAL 57 3.102 10.953 10.953 49 2HG1 VAL 57 1HG1 VAL 57 2.737 11.083 11.083 50 3HG1 VAL 57 3HG1 VAL 57 4.049 10.060 10.060 51 1HG2 VAL 57 1HG2 VAL 57 -0.048 8.973 8.973 52 2HG2 VAL 57 3HG2 VAL 57 0.339 10.432 10.432 53 3HG2 VAL 57 2HG2 VAL 57 0.705 10.320 10.320 54 H GLU 58 H GLU 58 3.817 6.429 6.429 55 HA GLU 58 HA GLU 58 6.395 7.764 7.764 56 1HB GLU 58 2HB GLU 58 5.846 5.906 5.906 57 2HB GLU 58 1HB GLU 58 5.972 4.759 4.759 58 1HG GLU 58 2HG GLU 58 8.322 5.672 5.672 59 2HG GLU 58 1HG GLU 58 8.164 6.676 6.676 60 H ALA 59 H ALA 59 4.552 5.633 5.633 61 HA ALA 59 HA ALA 59 6.526 4.741 4.741 62 1HB ALA 59 1HB ALA 59 4.370 3.567 3.567 63 2HB ALA 59 3HB ALA 59 3.500 4.950 4.950 64 3HB ALA 59 2HB ALA 59 4.555 4.014 4.014 65 H ILE 60 H ILE 60 4.334 7.525 7.525 66 HA ILE 60 HA ILE 60 5.193 8.252 8.252 67 HB ILE 60 HB ILE 60 3.908 10.435 10.435 68 1HG1 ILE 60 2HG1 ILE 60 2.334 9.129 9.129 69 2HG1 ILE 60 1HG1 ILE 60 3.875 9.785 9.785 70 1HG2 ILE 60 1HG2 ILE 60 2.435 7.784 7.784 71 2HG2 ILE 60 3HG2 ILE 60 1.708 9.315 9.315 72 3HG2 ILE 60 2HG2 ILE 60 2.981 8.617 8.617 73 1HD1 ILE 60 3HD1 ILE 60 1.766 11.366 11.366 74 2HD1 ILE 60 2HD1 ILE 60 2.149 11.495 11.495 75 3HD1 ILE 60 1HD1 ILE 60 3.338 11.968 11.968 76 H ILE 61 H ILE 61 5.710 9.157 9.157 77 HA ILE 61 HA ILE 61 7.349 11.366 11.366 78 HB ILE 61 HB ILE 61 6.459 9.929 9.929 79 1HG1 ILE 61 2HG1 ILE 61 7.492 12.724 12.724 80 2HG1 ILE 61 1HG1 ILE 61 5.831 12.211 12.211 81 1HG2 ILE 61 2HG2 ILE 61 9.340 10.781 10.781 82 2HG2 ILE 61 1HG2 ILE 61 8.282 10.281 10.281 83 3HG2 ILE 61 3HG2 ILE 61 8.709 9.134 9.134 84 1HD1 ILE 61 1HD1 ILE 61 5.795 11.594 11.594 85 2HD1 ILE 61 3HD1 ILE 61 7.448 12.161 12.161 86 3HD1 ILE 61 2HD1 ILE 61 6.177 13.290 13.290 87 H ARG 62 H ARG 62 7.989 7.951 7.951 88 HA ARG 62 HA ARG 62 10.848 8.167 8.167 89 1HB ARG 62 2HB ARG 62 8.911 6.003 6.003 90 2HB ARG 62 1HB ARG 62 10.554 5.769 5.769 91 1HG ARG 62 2HG ARG 62 11.382 6.068 6.068 92 2HG ARG 62 1HG ARG 62 9.746 6.288 6.288 93 1HD ARG 62 2HD ARG 62 9.187 3.975 3.975 94 2HD ARG 62 1HD ARG 62 10.869 3.780 3.780 95 HE ARG 62 HE ARG 62 9.818 3.585 3.585 96 1HH1 ARG 62 2HH1 ARG 62 11.809 5.621 5.621 97 2HH1 ARG 62 1HH1 ARG 62 13.284 4.744 4.744 98 1HH2 ARG 62 1HH2 ARG 62 11.946 1.841 1.841 99 2HH2 ARG 62 2HH2 ARG 62 13.364 2.513 2.513 100 H ILE 63 H ILE 63 8.912 7.642 7.642 101 HA ILE 63 HA ILE 63 11.249 7.909 7.909 102 HB ILE 63 HB ILE 63 9.386 8.053 8.053 103 1HG1 ILE 63 2HG1 ILE 63 7.250 6.894 6.894 104 2HG1 ILE 63 1HG1 ILE 63 7.664 7.122 7.122 105 1HG2 ILE 63 1HG2 ILE 63 10.783 6.075 6.075 106 2HG2 ILE 63 3HG2 ILE 63 9.730 5.593 5.593 107 3HG2 ILE 63 2HG2 ILE 63 9.134 5.578 5.578 108 1HD1 ILE 63 2HD1 ILE 63 7.204 9.345 9.345 109 2HD1 ILE 63 1HD1 ILE 63 6.101 8.841 8.841 110 3HD1 ILE 63 3HD1 ILE 63 7.604 9.582 9.582 111 H LEU 64 H LEU 64 8.874 10.229 10.229 112 HA LEU 64 HA LEU 64 9.573 12.229 12.229 113 1HB LEU 64 2HB LEU 64 7.377 12.081 12.081 114 2HB LEU 64 1HB LEU 64 8.202 12.087 12.087 115 HG LEU 64 HG LEU 64 8.941 14.280 14.280 116 1HD1 LEU 64 1HD1 LEU 64 7.410 14.208 14.208 117 2HD1 LEU 64 3HD1 LEU 64 8.097 15.667 15.667 118 3HD1 LEU 64 2HD1 LEU 64 9.154 14.376 14.376 119 1HD2 LEU 64 2HD2 LEU 64 5.950 13.978 13.978 120 2HD2 LEU 64 1HD2 LEU 64 6.731 13.960 13.960 121 3HD2 LEU 64 3HD2 LEU 64 6.701 15.437 15.437 122 H GLN 65 H GLN 65 10.858 11.113 11.113 123 HA GLN 65 HA GLN 65 12.596 13.495 13.495 124 1HB GLN 65 2HB GLN 65 12.148 10.962 10.962 125 2HB GLN 65 1HB GLN 65 13.684 11.778 11.778 126 1HG GLN 65 2HG GLN 65 12.136 12.608 12.608 127 2HG GLN 65 1HG GLN 65 12.428 13.903 13.903 128 1HE2 GLN 65 2HE2 GLN 65 9.018 13.622 13.622 129 2HE2 GLN 65 1HE2 GLN 65 10.588 13.749 13.749 130 H GLN 66 H GLN 66 12.929 10.029 10.029 131 HA GLN 66 HA GLN 66 15.640 10.041 10.041 132 1HB GLN 66 2HB GLN 66 13.218 8.449 8.449 133 2HB GLN 66 1HB GLN 66 14.792 7.997 7.997 134 1HG GLN 66 2HG GLN 66 15.602 7.555 7.555 135 2HG GLN 66 1HG GLN 66 14.138 8.218 8.218 136 1HE2 GLN 66 2HE2 GLN 66 12.393 5.183 5.183 137 2HE2 GLN 66 1HE2 GLN 66 12.410 6.798 6.798 138 H LEU 67 H LEU 67 12.957 10.902 10.902 139 HA LEU 67 HA LEU 67 14.731 11.281 11.281 140 1HB LEU 67 2HB LEU 67 11.781 11.935 11.935 141 2HB LEU 67 1HB LEU 67 12.574 11.953 11.953 142 HG LEU 67 HG LEU 67 12.427 9.479 9.479 143 1HD1 LEU 67 3HD1 LEU 67 10.731 10.179 10.179 144 2HD1 LEU 67 2HD1 LEU 67 10.670 8.658 8.658 145 3HD1 LEU 67 1HD1 LEU 67 10.157 10.140 10.140 146 1HD2 LEU 67 2HD2 LEU 67 13.220 9.741 9.741 147 2HD2 LEU 67 1HD2 LEU 67 14.309 9.399 9.399 148 3HD2 LEU 67 3HD2 LEU 67 13.080 8.237 8.237 149 H LEU 68 H LEU 68 13.206 13.280 13.280 150 HA LEU 68 HA LEU 68 13.869 15.753 15.753 151 1HB LEU 68 2HB LEU 68 12.045 15.671 15.671 152 2HB LEU 68 1HB LEU 68 13.108 14.919 14.919 153 HG LEU 68 HG LEU 68 14.452 16.844 16.844 154 1HD1 LEU 68 1HD1 LEU 68 12.374 18.185 18.185 155 2HD1 LEU 68 3HD1 LEU 68 13.661 19.053 19.053 156 3HD1 LEU 68 2HD1 LEU 68 14.060 17.885 17.885 157 1HD2 LEU 68 3HD2 LEU 68 11.486 17.392 17.392 158 2HD2 LEU 68 2HD2 LEU 68 12.614 16.624 16.624 159 3HD2 LEU 68 1HD2 LEU 68 12.787 18.327 18.327 160 H PHE 69 H PHE 69 15.540 13.238 13.238 161 HA PHE 69 HA PHE 69 17.609 14.895 14.895 162 1HB PHE 69 2HB PHE 69 17.705 11.995 11.995 163 2HB PHE 69 1HB PHE 69 19.040 12.764 12.764 164 HD1 PHE 69 HD1 PHE 69 16.511 14.173 14.173 165 HD2 PHE 69 HD2 PHE 69 18.123 10.310 10.310 166 HE1 PHE 69 HE1 PHE 69 15.651 13.357 13.357 167 HE2 PHE 69 HE2 PHE 69 17.250 9.499 9.499 168 HZ PHE 69 HZ PHE 69 16.009 11.017 11.017 169 H ILE 70 H ILE 70 17.036 13.469 13.469 170 HA ILE 70 HA ILE 70 19.551 13.810 13.810 171 HB ILE 70 HB ILE 70 16.752 14.278 14.278 172 1HG1 ILE 70 2HG1 ILE 70 18.279 11.649 11.649 173 2HG1 ILE 70 1HG1 ILE 70 17.392 11.981 11.981 174 1HG2 ILE 70 1HG2 ILE 70 18.622 14.957 14.957 175 2HG2 ILE 70 3HG2 ILE 70 19.357 13.374 13.374 176 3HG2 ILE 70 2HG2 ILE 70 17.796 13.542 13.542 177 1HD1 ILE 70 2HD1 ILE 70 15.350 12.344 12.344 178 2HD1 ILE 70 1HD1 ILE 70 16.263 11.894 11.894 179 3HD1 ILE 70 3HD1 ILE 70 16.017 10.732 10.732 180 H HIS 71 H HIS 71 17.041 16.238 16.238 181 HA HIS 71 HA HIS 71 18.249 18.333 18.333 182 1HB HIS 71 2HB HIS 71 16.119 19.012 19.012 183 2HB HIS 71 1HB HIS 71 16.154 18.050 18.050 184 HD1 HIS 71 HD1 HIS 71 16.031 21.481 21.481 185 HD2 HIS 71 HD2 HIS 71 18.011 19.258 19.258 186 HE1 HIS 71 HE1 HIS 71 16.722 23.004 23.004 187 H PHE 72 H PHE 72 18.904 17.195 17.195 188 HA PHE 72 HA PHE 72 20.740 19.412 19.412 189 1HB PHE 72 2HB PHE 72 19.183 17.876 17.876 190 2HB PHE 72 1HB PHE 72 20.600 16.859 16.859 191 HD1 PHE 72 HD1 PHE 72 22.369 19.760 19.760 192 HD2 PHE 72 HD2 PHE 72 19.495 17.913 17.913 193 HE1 PHE 72 HE1 PHE 72 23.207 21.062 21.062 194 HE2 PHE 72 HE2 PHE 72 20.347 19.225 19.225 195 HZ PHE 72 HZ PHE 72 22.201 20.805 20.805 196 H ARG 73 H ARG 73 20.914 16.535 16.535 197 HA ARG 73 HA ARG 73 23.855 16.274 16.274 198 1HB ARG 73 2HB ARG 73 21.765 14.446 14.446 199 2HB ARG 73 1HB ARG 73 23.439 14.000 14.000 200 1HG ARG 73 2HG ARG 73 22.995 14.822 14.822 201 2HG ARG 73 1HG ARG 73 21.345 14.812 14.812 202 1HD ARG 73 2HD ARG 73 22.967 12.296 12.296 203 2HD ARG 73 1HD ARG 73 22.066 12.650 12.650 204 HE ARG 73 HE ARG 73 20.088 12.995 12.995 205 1HH1 ARG 73 1HH2 ARG 73 21.854 10.332 10.332 206 2HH1 ARG 73 2HH2 ARG 73 21.314 9.288 9.288 207 1HH2 ARG 73 2HH1 ARG 73 19.704 11.923 11.923 208 2HH2 ARG 73 1HH1 ARG 73 20.042 10.231 10.231 209 H ILE 74 H ILE 74 21.464 17.291 17.291 210 HA ILE 74 HA ILE 74 23.269 17.463 17.463 211 HB ILE 74 HB ILE 74 20.251 17.676 17.676 212 1HG1 ILE 74 2HG1 ILE 74 22.108 15.964 15.964 213 2HG1 ILE 74 1HG1 ILE 74 21.040 15.475 15.475 214 1HG2 ILE 74 1HG2 ILE 74 20.819 19.629 19.629 215 2HG2 ILE 74 3HG2 ILE 74 21.648 18.545 18.545 216 3HG2 ILE 74 2HG2 ILE 74 19.907 18.432 18.432 217 1HD1 ILE 74 3HD1 ILE 74 19.065 16.075 16.075 218 2HD1 ILE 74 2HD1 ILE 74 20.193 16.456 16.456 219 3HD1 ILE 74 1HD1 ILE 74 20.083 14.818 14.818 220 H GLY 75 H GLY 75 21.321 19.553 19.553 221 1HA GLY 75 2HA GLY 75 21.721 22.049 22.049 222 2HA GLY 75 1HA GLY 75 21.706 21.762 21.762 223 H CYS 76 H CYS 76 23.879 20.734 20.734 224 HA CYS 76 HA CYS 76 25.880 22.731 22.731 225 1HB CYS 76 2HB CYS 76 27.367 21.065 21.065 226 2HB CYS 76 1HB CYS 76 25.815 21.185 21.185 227 HG CYS 76 HG CYS 76 26.889 18.698 18.698 228 H ARG 77 H ARG 77 25.304 20.015 20.015 229 HA ARG 77 HA ARG 77 27.946 20.253 20.253 230 1HB ARG 77 2HB ARG 77 25.587 18.418 18.418 231 2HB ARG 77 1HB ARG 77 27.164 18.296 18.296 232 1HG ARG 77 2HG ARG 77 28.104 18.094 18.094 233 2HG ARG 77 1HG ARG 77 26.440 17.904 17.904 234 1HD ARG 77 2HD ARG 77 27.389 15.677 15.677 235 2HD ARG 77 1HD ARG 77 26.243 15.947 15.947 236 HE ARG 77 HE ARG 77 29.205 16.328 16.328 237 1HH1 ARG 77 1HH2 ARG 77 28.401 17.404 17.404 238 2HH1 ARG 77 2HH2 ARG 77 27.979 16.121 16.121 239 1HH2 ARG 77 2HH1 ARG 77 27.645 13.805 13.805 240 2HH2 ARG 77 1HH1 ARG 77 27.498 14.006 14.006 241 H HIS 78 H HIS 78 24.843 21.573 21.573 242 HA HIS 78 HA HIS 78 24.898 21.860 21.860 243 1HB HIS 78 2HB HIS 78 22.762 22.675 22.675 244 2HB HIS 78 1HB HIS 78 22.947 22.204 22.204 245 HD1 HIS 78 HD1 HIS 78 24.006 25.211 25.211 246 HD2 HIS 78 HD2 HIS 78 22.175 24.214 24.214 247 HE1 HIS 78 HE1 HIS 78 23.385 27.332 27.332 248 H SER 79 H SER 79 26.502 23.498 23.498 249 HA SER 79 HA SER 79 28.160 25.049 25.049 250 1HB SER 79 2HB SER 79 26.126 26.443 26.443 251 2HB SER 79 1HB SER 79 25.893 26.730 26.730 252 HG SER 79 HG SER 79 27.416 28.165 28.165 253 H ARG 80 H ARG 80 29.928 25.244 25.244 254 HA ARG 80 HA ARG 80 29.702 26.508 26.508 255 1HB ARG 80 2HB ARG 80 29.061 24.102 24.102 256 2HB ARG 80 1HB ARG 80 30.617 23.579 23.579 257 1HG ARG 80 2HG ARG 80 30.832 23.743 23.743 258 2HG ARG 80 1HG ARG 80 31.714 25.102 25.102 259 1HD ARG 80 2HD ARG 80 29.631 26.548 26.548 260 2HD ARG 80 1HD ARG 80 28.916 25.174 25.174 261 HE ARG 80 HE ARG 80 31.206 26.804 26.804 262 1HH1 ARG 80 2HH1 ARG 80 32.103 24.300 24.300 263 2HH1 ARG 80 1HH1 ARG 80 31.274 23.948 23.948 264 1HH2 ARG 80 1HH2 ARG 80 28.770 26.328 26.328 265 2HH2 ARG 80 2HH2 ARG 80 29.302 25.138 25.138 266 H ILE 81 H ILE 81 31.214 27.958 27.958 267 HA ILE 81 HA ILE 81 33.854 26.965 26.965 268 HB ILE 81 HB ILE 81 32.705 29.828 29.828 269 1HG1 ILE 81 2HG1 ILE 81 32.829 29.736 29.736 270 2HG1 ILE 81 1HG1 ILE 81 33.137 28.020 28.020 271 1HG2 ILE 81 2HG2 ILE 81 35.325 28.875 28.875 272 2HG2 ILE 81 1HG2 ILE 81 34.690 30.506 30.506 273 3HG2 ILE 81 3HG2 ILE 81 35.179 29.857 29.857 274 1HD1 ILE 81 3HD1 ILE 81 30.620 29.419 29.419 275 2HD1 ILE 81 2HD1 ILE 81 30.753 28.506 28.506 276 3HD1 ILE 81 1HD1 ILE 81 30.897 27.685 27.685 277 H GLY 82 H GLY 82 35.771 27.676 27.676 278 1HA GLY 82 2HA GLY 82 35.786 29.210 29.210 279 2HA GLY 82 1HA GLY 82 35.523 27.514 27.514 280 1HN NH2 83 1HT GLY 82 37.979 28.510 28.510 281 2HN NH2 83 2HT GLY 82 39.199 27.928 27.928 Start of MODEL 17 1 1H ACE 50 1HA ACE 50 -3.522 -3.964 -3.964 2 2H ACE 50 2HA ACE 50 -3.551 -5.557 -5.557 3 3H ACE 50 3HA ACE 50 -2.052 -4.934 -4.934 4 H TYR 50 H TYR 50 -4.524 -3.845 -3.845 5 HA TYR 50 HA TYR 50 -4.464 -2.995 -2.995 6 1HB TYR 50 2HB TYR 50 -2.736 -4.927 -4.927 7 2HB TYR 50 1HB TYR 50 -1.493 -3.712 -3.712 8 HD1 TYR 50 HD1 TYR 50 -4.487 -4.537 -4.537 9 HD2 TYR 50 HD2 TYR 50 -0.864 -2.311 -2.311 10 HE1 TYR 50 HE1 TYR 50 -4.744 -3.918 -3.918 11 HE2 TYR 50 HE2 TYR 50 -1.127 -1.694 -1.694 12 HH TYR 50 HH TYR 50 -3.141 -3.226 -3.226 13 H GLY 51 H GLY 51 -1.482 -2.208 -2.208 14 1HA GLY 51 2HA GLY 51 -1.530 0.575 0.575 15 2HA GLY 51 1HA GLY 51 -0.227 -0.155 -0.155 16 H ASP 52 H ASP 52 -2.552 2.121 2.121 17 HA ASP 52 HA ASP 52 -3.140 1.541 1.541 18 1HB ASP 52 2HB ASP 52 -5.091 1.729 1.729 19 2HB ASP 52 1HB ASP 52 -4.604 3.345 3.345 20 H THR 53 H THR 53 -3.585 4.738 4.738 21 HA THR 53 HA THR 53 -2.224 6.090 6.090 22 HB THR 53 HB THR 53 -3.793 7.184 7.184 23 HG1 THR 53 HG1 THR 53 -2.657 8.842 8.842 24 1HG2 THR 53 3HG2 THR 53 -2.861 6.065 6.065 25 2HG2 THR 53 2HG2 THR 53 -1.417 7.050 7.050 26 3HG2 THR 53 1HG2 THR 53 -2.962 7.810 7.810 27 H TRP 54 H TRP 54 -0.760 4.715 4.715 28 HA TRP 54 HA TRP 54 1.707 6.136 6.136 29 1HB TRP 54 2HB TRP 54 0.912 3.434 3.434 30 2HB TRP 54 1HB TRP 54 2.623 3.812 3.812 31 HD1 TRP 54 HD1 TRP 54 -0.316 4.587 4.587 32 HE1 TRP 54 HE1 TRP 54 0.245 6.385 6.385 33 HE3 TRP 54 HE3 TRP 54 4.044 6.021 6.021 34 HZ2 TRP 54 HZ2 TRP 54 2.286 8.176 8.176 35 HZ3 TRP 54 HZ3 TRP 54 5.339 7.846 7.846 36 HH2 TRP 54 HH2 TRP 54 4.448 8.914 8.914 37 H ALA 55 H ALA 55 0.857 3.046 3.046 38 HA ALA 55 HA ALA 55 3.409 2.847 2.847 39 1HB ALA 55 3HB ALA 55 0.740 1.531 1.531 40 2HB ALA 55 2HB ALA 55 2.295 1.038 1.038 41 3HB ALA 55 1HB ALA 55 1.985 0.876 0.876 42 H GLY 56 H GLY 56 0.164 3.847 3.847 43 1HA GLY 56 2HA GLY 56 0.494 4.413 4.413 44 2HA GLY 56 1HA GLY 56 -0.671 5.228 5.228 45 H VAL 57 H VAL 57 1.389 6.319 6.319 46 HA VAL 57 HA VAL 57 2.258 8.537 8.537 47 HB VAL 57 HB VAL 57 1.947 8.336 8.336 48 1HG1 VAL 57 3HG1 VAL 57 2.588 10.780 10.780 49 2HG1 VAL 57 2HG1 VAL 57 2.294 10.788 10.788 50 3HG1 VAL 57 1HG1 VAL 57 3.718 9.998 9.998 51 1HG2 VAL 57 2HG2 VAL 57 -0.197 8.314 8.314 52 2HG2 VAL 57 1HG2 VAL 57 -0.022 9.803 9.803 53 3HG2 VAL 57 3HG2 VAL 57 0.261 9.779 9.779 54 H GLU 58 H GLU 58 3.621 6.416 6.416 55 HA GLU 58 HA GLU 58 6.186 7.638 7.638 56 1HB GLU 58 2HB GLU 58 5.233 4.809 4.809 57 2HB GLU 58 1HB GLU 58 6.937 5.173 5.173 58 1HG GLU 58 2HG GLU 58 4.810 6.737 6.737 59 2HG GLU 58 1HG GLU 58 5.711 5.389 5.389 60 H ALA 59 H ALA 59 4.462 5.498 5.498 61 HA ALA 59 HA ALA 59 6.775 4.731 4.731 62 1HB ALA 59 3HB ALA 59 4.790 3.335 3.335 63 2HB ALA 59 2HB ALA 59 3.829 4.619 4.619 64 3HB ALA 59 1HB ALA 59 5.112 3.830 3.830 65 H ILE 60 H ILE 60 4.513 7.396 7.396 66 HA ILE 60 HA ILE 60 5.451 8.090 8.090 67 HB ILE 60 HB ILE 60 3.880 10.097 10.097 68 1HG1 ILE 60 2HG1 ILE 60 2.368 8.755 8.755 69 2HG1 ILE 60 1HG1 ILE 60 3.753 9.676 9.676 70 1HG2 ILE 60 2HG2 ILE 60 2.677 7.308 7.308 71 2HG2 ILE 60 1HG2 ILE 60 1.839 8.720 8.720 72 3HG2 ILE 60 3HG2 ILE 60 3.234 8.087 8.087 73 1HD1 ILE 60 3HD1 ILE 60 2.924 11.662 11.662 74 2HD1 ILE 60 2HD1 ILE 60 1.497 10.744 10.744 75 3HD1 ILE 60 1HD1 ILE 60 1.794 11.119 11.119 76 H ILE 61 H ILE 61 5.616 9.177 9.177 77 HA ILE 61 HA ILE 61 6.940 11.577 11.577 78 HB ILE 61 HB ILE 61 5.524 10.548 10.548 79 1HG1 ILE 61 2HG1 ILE 61 6.168 12.891 12.891 80 2HG1 ILE 61 1HG1 ILE 61 5.963 12.357 12.357 81 1HG2 ILE 61 3HG2 ILE 61 7.270 8.900 8.900 82 2HG2 ILE 61 2HG2 ILE 61 8.402 10.177 10.177 83 3HG2 ILE 61 1HG2 ILE 61 6.959 10.016 10.016 84 1HD1 ILE 61 2HD1 ILE 61 8.680 12.656 12.656 85 2HD1 ILE 61 1HD1 ILE 61 7.993 13.829 13.829 86 3HD1 ILE 61 3HD1 ILE 61 8.428 12.233 12.233 87 H ARG 62 H ARG 62 7.919 8.226 8.226 88 HA ARG 62 HA ARG 62 10.701 8.952 8.952 89 1HB ARG 62 2HB ARG 62 9.739 6.670 6.670 90 2HB ARG 62 1HB ARG 62 9.636 6.354 6.354 91 1HG ARG 62 2HG ARG 62 12.153 6.711 6.711 92 2HG ARG 62 1HG ARG 62 12.181 6.988 6.988 93 1HD ARG 62 2HD ARG 62 12.809 4.665 4.665 94 2HD ARG 62 1HD ARG 62 11.220 4.668 4.668 95 HE ARG 62 HE ARG 62 11.475 4.571 4.571 96 1HH1 ARG 62 2HH1 ARG 62 8.946 4.120 4.120 97 2HH1 ARG 62 1HH1 ARG 62 8.591 2.543 2.543 98 1HH2 ARG 62 1HH2 ARG 62 11.695 2.227 2.227 99 2HH2 ARG 62 2HH2 ARG 62 10.176 1.450 1.450 100 H ILE 63 H ILE 63 9.153 7.897 7.897 101 HA ILE 63 HA ILE 63 11.522 8.316 8.316 102 HB ILE 63 HB ILE 63 9.870 7.962 7.962 103 1HG1 ILE 63 2HG1 ILE 63 7.723 6.782 6.782 104 2HG1 ILE 63 1HG1 ILE 63 7.925 7.357 7.357 105 1HG2 ILE 63 1HG2 ILE 63 11.278 6.188 6.188 106 2HG2 ILE 63 3HG2 ILE 63 10.074 5.911 5.911 107 3HG2 ILE 63 2HG2 ILE 63 9.714 5.532 5.532 108 1HD1 ILE 63 1HD1 ILE 63 7.560 9.115 9.115 109 2HD1 ILE 63 3HD1 ILE 63 6.338 8.721 8.721 110 3HD1 ILE 63 2HD1 ILE 63 7.699 9.684 9.684 111 H LEU 64 H LEU 64 8.836 10.430 10.430 112 HA LEU 64 HA LEU 64 9.404 12.333 12.333 113 1HB LEU 64 2HB LEU 64 7.203 12.096 12.096 114 2HB LEU 64 1HB LEU 64 7.934 12.251 12.251 115 HG LEU 64 HG LEU 64 8.504 14.479 14.479 116 1HD1 LEU 64 1HD1 LEU 64 7.205 14.144 14.144 117 2HD1 LEU 64 3HD1 LEU 64 7.730 15.687 15.687 118 3HD1 LEU 64 2HD1 LEU 64 8.913 14.453 14.453 119 1HD2 LEU 64 3HD2 LEU 64 5.607 13.908 13.908 120 2HD2 LEU 64 2HD2 LEU 64 6.230 14.019 14.019 121 3HD2 LEU 64 1HD2 LEU 64 6.184 15.452 15.452 122 H GLN 65 H GLN 65 10.474 11.710 11.710 123 HA GLN 65 HA GLN 65 12.026 14.205 14.205 124 1HB GLN 65 2HB GLN 65 11.735 11.712 11.712 125 2HB GLN 65 1HB GLN 65 13.069 12.807 12.807 126 1HG GLN 65 2HG GLN 65 10.731 13.203 13.203 127 2HG GLN 65 1HG GLN 65 11.693 14.561 14.561 128 1HE2 GLN 65 2HE2 GLN 65 8.165 13.877 13.877 129 2HE2 GLN 65 1HE2 GLN 65 8.850 12.578 12.578 130 H GLN 66 H GLN 66 12.652 10.795 10.795 131 HA GLN 66 HA GLN 66 15.431 10.891 10.891 132 1HB GLN 66 2HB GLN 66 15.073 8.694 8.694 133 2HB GLN 66 1HB GLN 66 13.374 8.987 8.987 134 1HG GLN 66 2HG GLN 66 13.239 9.345 9.345 135 2HG GLN 66 1HG GLN 66 14.952 8.950 8.950 136 1HE2 GLN 66 2HE2 GLN 66 13.390 5.810 5.810 137 2HE2 GLN 66 1HE2 GLN 66 13.778 7.238 7.238 138 H LEU 67 H LEU 67 12.855 11.371 11.371 139 HA LEU 67 HA LEU 67 14.706 11.838 11.838 140 1HB LEU 67 2HB LEU 67 12.720 12.145 12.145 141 2HB LEU 67 1HB LEU 67 12.372 10.878 10.878 142 HG LEU 67 HG LEU 67 11.321 12.704 12.704 143 1HD1 LEU 67 3HD1 LEU 67 12.040 14.731 14.731 144 2HD1 LEU 67 2HD1 LEU 67 11.125 14.058 14.058 145 3HD1 LEU 67 1HD1 LEU 67 10.306 14.602 14.602 146 1HD2 LEU 67 3HD2 LEU 67 10.021 11.791 11.791 147 2HD2 LEU 67 2HD2 LEU 67 10.036 10.893 10.893 148 3HD2 LEU 67 1HD2 LEU 67 9.134 12.392 12.392 149 H LEU 68 H LEU 68 12.861 13.814 13.814 150 HA LEU 68 HA LEU 68 13.600 16.301 16.301 151 1HB LEU 68 2HB LEU 68 12.745 15.649 15.649 152 2HB LEU 68 1HB LEU 68 13.173 17.284 17.284 153 HG LEU 68 HG LEU 68 11.022 15.690 15.690 154 1HD1 LEU 68 2HD1 LEU 68 10.686 17.749 17.749 155 2HD1 LEU 68 1HD1 LEU 68 9.385 17.024 17.024 156 3HD1 LEU 68 3HD1 LEU 68 10.364 16.034 16.034 157 1HD2 LEU 68 2HD2 LEU 68 11.650 18.695 18.695 158 2HD2 LEU 68 1HD2 LEU 68 12.011 17.647 17.647 159 3HD2 LEU 68 3HD2 LEU 68 10.349 17.953 17.953 160 H PHE 69 H PHE 69 15.297 13.945 13.945 161 HA PHE 69 HA PHE 69 17.305 15.835 15.835 162 1HB PHE 69 2HB PHE 69 17.464 12.825 12.825 163 2HB PHE 69 1HB PHE 69 18.717 13.720 13.720 164 HD1 PHE 69 HD1 PHE 69 16.095 15.342 15.342 165 HD2 PHE 69 HD2 PHE 69 17.671 11.385 11.385 166 HE1 PHE 69 HE1 PHE 69 15.039 14.805 14.805 167 HE2 PHE 69 HE2 PHE 69 16.604 10.850 10.850 168 HZ PHE 69 HZ PHE 69 15.282 12.554 12.554 169 H ILE 70 H ILE 70 16.764 13.903 13.903 170 HA ILE 70 HA ILE 70 19.294 14.071 14.071 171 HB ILE 70 HB ILE 70 16.582 14.189 14.189 172 1HG1 ILE 70 2HG1 ILE 70 16.462 12.434 12.434 173 2HG1 ILE 70 1HG1 ILE 70 16.694 11.644 11.644 174 1HG2 ILE 70 1HG2 ILE 70 19.243 12.987 12.987 175 2HG2 ILE 70 3HG2 ILE 70 17.726 12.886 12.886 176 3HG2 ILE 70 2HG2 ILE 70 18.485 14.441 14.441 177 1HD1 ILE 70 2HD1 ILE 70 19.165 11.429 11.429 178 2HD1 ILE 70 1HD1 ILE 70 18.691 12.131 12.131 179 3HD1 ILE 70 3HD1 ILE 70 18.029 10.598 10.598 180 H HIS 71 H HIS 71 16.680 16.526 16.526 181 HA HIS 71 HA HIS 71 17.978 18.171 18.171 182 1HB HIS 71 2HB HIS 71 16.276 19.663 19.663 183 2HB HIS 71 1HB HIS 71 15.653 18.470 18.470 184 HD1 HIS 71 HD1 HIS 71 16.560 21.921 21.921 185 HD2 HIS 71 HD2 HIS 71 17.008 18.698 18.698 186 HE1 HIS 71 HE1 HIS 71 16.974 22.789 22.789 187 H PHE 72 H PHE 72 18.681 17.666 17.666 188 HA PHE 72 HA PHE 72 20.513 19.918 19.918 189 1HB PHE 72 2HB PHE 72 19.158 18.705 18.705 190 2HB PHE 72 1HB PHE 72 20.319 17.402 17.402 191 HD1 PHE 72 HD1 PHE 72 19.836 20.872 20.872 192 HD2 PHE 72 HD2 PHE 72 22.644 17.683 17.683 193 HE1 PHE 72 HE1 PHE 72 21.380 22.067 22.067 194 HE2 PHE 72 HE2 PHE 72 24.176 18.875 18.875 195 HZ PHE 72 HZ PHE 72 23.551 21.072 21.072 196 H ARG 73 H ARG 73 20.720 16.711 16.711 197 HA ARG 73 HA ARG 73 23.668 16.666 16.666 198 1HB ARG 73 2HB ARG 73 21.534 14.737 14.737 199 2HB ARG 73 1HB ARG 73 23.213 14.279 14.279 200 1HG ARG 73 2HG ARG 73 22.801 15.409 15.409 201 2HG ARG 73 1HG ARG 73 21.140 15.153 15.153 202 1HD ARG 73 2HD ARG 73 23.216 12.922 12.922 203 2HD ARG 73 1HD ARG 73 22.002 13.230 13.230 204 HE ARG 73 HE ARG 73 20.454 12.941 12.941 205 1HH1 ARG 73 1HH2 ARG 73 22.985 11.414 11.414 206 2HH1 ARG 73 2HH2 ARG 73 22.542 9.783 9.783 207 1HH2 ARG 73 2HH1 ARG 73 19.830 10.835 10.835 208 2HH2 ARG 73 1HH1 ARG 73 20.664 9.443 9.443 209 H ILE 74 H ILE 74 21.135 16.977 16.977 210 HA ILE 74 HA ILE 74 22.735 17.119 17.119 211 HB ILE 74 HB ILE 74 19.868 17.598 17.598 212 1HG1 ILE 74 2HG1 ILE 74 19.342 16.070 16.070 213 2HG1 ILE 74 1HG1 ILE 74 20.907 16.287 16.287 214 1HG2 ILE 74 1HG2 ILE 74 20.871 18.771 18.771 215 2HG2 ILE 74 3HG2 ILE 74 19.193 18.637 18.637 216 3HG2 ILE 74 2HG2 ILE 74 20.280 19.692 19.692 217 1HD1 ILE 74 2HD1 ILE 74 20.490 14.975 14.975 218 2HD1 ILE 74 1HD1 ILE 74 20.755 14.113 14.113 219 3HD1 ILE 74 3HD1 ILE 74 22.018 15.116 15.116 220 H GLY 75 H GLY 75 21.311 19.645 19.645 221 1HA GLY 75 2HA GLY 75 22.336 21.902 21.902 222 2HA GLY 75 1HA GLY 75 22.123 21.832 21.832 223 H CYS 76 H CYS 76 23.901 20.029 20.029 224 HA CYS 76 HA CYS 76 26.354 21.347 21.347 225 1HB CYS 76 2HB CYS 76 25.681 19.391 19.391 226 2HB CYS 76 1HB CYS 76 25.885 18.340 18.340 227 HG CYS 76 HG CYS 76 28.155 19.432 19.432 228 H ARG 77 H ARG 77 25.774 18.589 18.589 229 HA ARG 77 HA ARG 77 28.209 18.691 18.691 230 1HB ARG 77 2HB ARG 77 25.495 17.506 17.506 231 2HB ARG 77 1HB ARG 77 26.435 17.690 17.690 232 1HG ARG 77 2HG ARG 77 26.847 15.487 15.487 233 2HG ARG 77 1HG ARG 77 28.312 16.438 16.438 234 1HD ARG 77 2HD ARG 77 27.837 17.048 17.048 235 2HD ARG 77 1HD ARG 77 26.532 15.872 15.872 236 HE ARG 77 HE ARG 77 29.395 15.191 15.191 237 1HH1 ARG 77 2HH1 ARG 77 26.358 13.911 13.911 238 2HH1 ARG 77 1HH1 ARG 77 26.720 12.598 12.598 239 1HH2 ARG 77 1HH2 ARG 77 29.976 13.827 13.827 240 2HH2 ARG 77 2HH2 ARG 77 28.877 12.552 12.552 241 H HIS 78 H HIS 78 25.255 20.532 20.532 242 HA HIS 78 HA HIS 78 26.489 21.679 21.679 243 1HB HIS 78 2HB HIS 78 23.893 22.393 22.393 244 2HB HIS 78 1HB HIS 78 24.430 23.133 23.133 245 HD1 HIS 78 HD1 HIS 78 23.058 22.084 22.084 246 HD2 HIS 78 HD2 HIS 78 24.307 19.350 19.350 247 HE1 HIS 78 HE1 HIS 78 22.325 19.794 19.794 248 H SER 79 H SER 79 26.581 22.193 22.193 249 HA SER 79 HA SER 79 27.072 25.080 25.080 250 1HB SER 79 2HB SER 79 25.727 24.096 24.096 251 2HB SER 79 1HB SER 79 27.107 23.120 23.120 252 HG SER 79 HG SER 79 28.022 25.589 25.589 253 H ARG 80 H ARG 80 29.076 22.187 22.187 254 HA ARG 80 HA ARG 80 31.443 24.016 24.016 255 1HB ARG 80 2HB ARG 80 31.018 22.228 22.228 256 2HB ARG 80 1HB ARG 80 31.375 21.015 21.015 257 1HG ARG 80 2HG ARG 80 33.623 22.429 22.429 258 2HG ARG 80 1HG ARG 80 33.213 23.124 23.124 259 1HD ARG 80 2HD ARG 80 33.602 20.145 20.145 260 2HD ARG 80 1HD ARG 80 34.773 21.212 21.212 261 HE ARG 80 HE ARG 80 33.353 21.374 21.374 262 1HH1 ARG 80 2HH1 ARG 80 30.727 21.317 21.317 263 2HH1 ARG 80 1HH1 ARG 80 30.179 19.677 19.677 264 1HH2 ARG 80 1HH2 ARG 80 33.393 18.419 18.419 265 2HH2 ARG 80 2HH2 ARG 80 31.752 17.967 17.967 266 H ILE 81 H ILE 81 30.694 24.115 24.115 267 HA ILE 81 HA ILE 81 32.703 22.438 22.438 268 HB ILE 81 HB ILE 81 31.023 22.051 22.051 269 1HG1 ILE 81 2HG1 ILE 81 28.948 22.929 22.929 270 2HG1 ILE 81 1HG1 ILE 81 29.484 23.982 23.982 271 1HG2 ILE 81 3HG2 ILE 81 31.523 20.283 20.283 272 2HG2 ILE 81 2HG2 ILE 81 30.274 20.915 20.915 273 3HG2 ILE 81 1HG2 ILE 81 29.843 20.194 20.194 274 1HD1 ILE 81 1HD1 ILE 81 28.740 22.281 22.281 275 2HD1 ILE 81 3HD1 ILE 81 28.169 21.254 21.254 276 3HD1 ILE 81 2HD1 ILE 81 27.417 22.812 22.812 277 H GLY 82 H GLY 82 32.892 23.161 23.161 278 1HA GLY 82 2HA GLY 82 32.233 25.784 25.784 279 2HA GLY 82 1HA GLY 82 33.869 25.777 25.777 280 1HN NH2 83 1HT GLY 82 34.483 26.091 26.091 281 2HN NH2 83 2HT GLY 82 34.637 24.667 24.667 Start of MODEL 18 1 1H ACE 50 1HA ACE 50 1.695 -1.809 -1.809 2 2H ACE 50 2HA ACE 50 0.940 -2.789 -2.789 3 3H ACE 50 3HA ACE 50 0.957 -3.358 -3.358 4 H TYR 50 H TYR 50 -1.405 -3.212 -3.212 5 HA TYR 50 HA TYR 50 -3.571 -2.299 -2.299 6 1HB TYR 50 2HB TYR 50 -2.775 -2.749 -2.749 7 2HB TYR 50 1HB TYR 50 -3.083 -1.028 -1.028 8 HD1 TYR 50 HD1 TYR 50 -5.450 -0.397 -0.397 9 HD2 TYR 50 HD2 TYR 50 -4.586 -4.057 -4.057 10 HE1 TYR 50 HE1 TYR 50 -7.829 -0.853 -0.853 11 HE2 TYR 50 HE2 TYR 50 -6.986 -4.499 -4.499 12 HH TYR 50 HH TYR 50 -9.166 -2.817 -2.817 13 H GLY 51 H GLY 51 -1.517 -0.726 -0.726 14 1HA GLY 51 2HA GLY 51 -2.647 2.019 2.019 15 2HA GLY 51 1HA GLY 51 -0.910 1.740 1.740 16 H ASP 52 H ASP 52 -3.351 2.821 2.821 17 HA ASP 52 HA ASP 52 -2.708 1.333 1.333 18 1HB ASP 52 2HB ASP 52 -5.081 1.086 1.086 19 2HB ASP 52 1HB ASP 52 -5.235 2.792 2.792 20 H THR 53 H THR 53 -4.137 4.491 4.491 21 HA THR 53 HA THR 53 -2.955 5.895 5.895 22 HB THR 53 HB THR 53 -3.636 7.897 7.897 23 HG1 THR 53 HG1 THR 53 -3.937 7.169 7.169 24 1HG2 THR 53 2HG2 THR 53 -5.678 5.606 5.606 25 2HG2 THR 53 1HG2 THR 53 -6.038 7.310 7.310 26 3HG2 THR 53 3HG2 THR 53 -5.321 6.732 6.732 27 H TRP 54 H TRP 54 -1.912 5.441 5.441 28 HA TRP 54 HA TRP 54 0.339 7.187 7.187 29 1HB TRP 54 2HB TRP 54 -0.230 6.545 6.545 30 2HB TRP 54 1HB TRP 54 -0.584 4.885 4.885 31 HD1 TRP 54 HD1 TRP 54 1.106 3.284 3.284 32 HE1 TRP 54 HE1 TRP 54 3.593 3.251 3.251 33 HE3 TRP 54 HE3 TRP 54 2.173 7.927 7.927 34 HZ2 TRP 54 HZ2 TRP 54 5.708 4.974 4.974 35 HZ3 TRP 54 HZ3 TRP 54 4.526 8.764 8.764 36 HH2 TRP 54 HH2 TRP 54 6.282 7.272 7.272 37 H ALA 55 H ALA 55 0.196 3.752 3.752 38 HA ALA 55 HA ALA 55 2.830 3.139 3.139 39 1HB ALA 55 1HB ALA 55 0.294 1.734 1.734 40 2HB ALA 55 3HB ALA 55 1.900 1.017 1.017 41 3HB ALA 55 2HB ALA 55 1.103 1.424 1.424 42 H GLY 56 H GLY 56 0.174 3.955 3.955 43 1HA GLY 56 2HA GLY 56 1.636 3.682 3.682 44 2HA GLY 56 1HA GLY 56 0.114 4.543 4.543 45 H VAL 57 H VAL 57 1.038 6.462 6.462 46 HA VAL 57 HA VAL 57 2.323 8.257 8.257 47 HB VAL 57 HB VAL 57 0.583 8.863 8.863 48 1HG1 VAL 57 1HG1 VAL 57 3.198 9.202 9.202 49 2HG1 VAL 57 3HG1 VAL 57 1.631 9.772 9.772 50 3HG1 VAL 57 2HG1 VAL 57 1.933 8.056 8.056 51 1HG2 VAL 57 1HG2 VAL 57 2.942 10.679 10.679 52 2HG2 VAL 57 3HG2 VAL 57 1.462 10.545 10.545 53 3HG2 VAL 57 2HG2 VAL 57 1.414 11.203 11.203 54 H GLU 58 H GLU 58 3.520 6.543 6.543 55 HA GLU 58 HA GLU 58 6.018 8.019 8.019 56 1HB GLU 58 2HB GLU 58 5.247 6.522 6.522 57 2HB GLU 58 1HB GLU 58 5.614 5.137 5.137 58 1HG GLU 58 2HG GLU 58 7.521 5.700 5.700 59 2HG GLU 58 1HG GLU 58 7.998 5.803 5.803 60 H ALA 59 H ALA 59 4.626 5.446 5.446 61 HA ALA 59 HA ALA 59 7.006 4.389 4.389 62 1HB ALA 59 2HB ALA 59 4.931 3.059 3.059 63 2HB ALA 59 1HB ALA 59 4.116 4.178 4.178 64 3HB ALA 59 3HB ALA 59 5.448 3.195 3.195 65 H ILE 60 H ILE 60 4.646 6.766 6.766 66 HA ILE 60 HA ILE 60 5.857 7.099 7.099 67 HB ILE 60 HB ILE 60 4.343 9.160 9.160 68 1HG1 ILE 60 2HG1 ILE 60 2.782 8.241 8.241 69 2HG1 ILE 60 1HG1 ILE 60 4.128 9.313 9.313 70 1HG2 ILE 60 1HG2 ILE 60 2.995 6.499 6.499 71 2HG2 ILE 60 3HG2 ILE 60 2.252 7.811 7.811 72 3HG2 ILE 60 2HG2 ILE 60 3.641 6.978 6.978 73 1HD1 ILE 60 1HD1 ILE 60 3.262 10.947 10.947 74 2HD1 ILE 60 3HD1 ILE 60 1.842 9.923 9.923 75 3HD1 ILE 60 2HD1 ILE 60 2.176 10.692 10.692 76 H ILE 61 H ILE 61 5.778 8.537 8.537 77 HA ILE 61 HA ILE 61 7.149 10.901 10.901 78 HB ILE 61 HB ILE 61 6.742 9.029 9.029 79 1HG1 ILE 61 2HG1 ILE 61 6.607 12.060 12.060 80 2HG1 ILE 61 1HG1 ILE 61 5.272 11.008 11.008 81 1HG2 ILE 61 1HG2 ILE 61 9.063 10.905 10.905 82 2HG2 ILE 61 3HG2 ILE 61 8.288 10.041 10.041 83 3HG2 ILE 61 2HG2 ILE 61 9.068 9.136 9.136 84 1HD1 ILE 61 2HD1 ILE 61 5.330 10.019 10.019 85 2HD1 ILE 61 1HD1 ILE 61 6.658 11.085 11.085 86 3HD1 ILE 61 3HD1 ILE 61 5.092 11.753 11.753 87 H ARG 62 H ARG 62 8.323 7.619 7.619 88 HA ARG 62 HA ARG 62 11.193 8.088 8.088 89 1HB ARG 62 2HB ARG 62 9.565 5.823 5.823 90 2HB ARG 62 1HB ARG 62 11.316 5.824 5.824 91 1HG ARG 62 2HG ARG 62 11.332 6.040 6.040 92 2HG ARG 62 1HG ARG 62 9.589 6.112 6.112 93 1HD ARG 62 2HD ARG 62 11.300 3.769 3.769 94 2HD ARG 62 1HD ARG 62 10.264 3.815 3.815 95 HE ARG 62 HE ARG 62 8.618 4.360 4.360 96 1HH1 ARG 62 2HH1 ARG 62 10.488 2.318 2.318 97 2HH1 ARG 62 1HH1 ARG 62 9.677 0.831 0.831 98 1HH2 ARG 62 1HH2 ARG 62 7.560 2.365 2.365 99 2HH2 ARG 62 2HH2 ARG 62 7.948 0.865 0.865 100 H ILE 63 H ILE 63 8.893 8.134 8.134 101 HA ILE 63 HA ILE 63 11.019 8.370 8.370 102 HB ILE 63 HB ILE 63 8.077 8.708 8.708 103 1HG1 ILE 63 2HG1 ILE 63 7.886 6.842 6.842 104 2HG1 ILE 63 1HG1 ILE 63 7.902 6.124 6.124 105 1HG2 ILE 63 3HG2 ILE 63 10.333 7.188 7.188 106 2HG2 ILE 63 2HG2 ILE 63 8.701 7.368 7.368 107 3HG2 ILE 63 1HG2 ILE 63 9.735 8.773 8.773 108 1HD1 ILE 63 1HD1 ILE 63 10.338 5.549 5.549 109 2HD1 ILE 63 3HD1 ILE 63 10.326 6.230 6.230 110 3HD1 ILE 63 2HD1 ILE 63 9.332 4.864 4.864 111 H LEU 64 H LEU 64 9.120 10.471 10.471 112 HA LEU 64 HA LEU 64 9.441 12.698 12.698 113 1HB LEU 64 2HB LEU 64 7.786 13.789 13.789 114 2HB LEU 64 1HB LEU 64 7.466 12.142 12.142 115 HG LEU 64 HG LEU 64 8.841 12.352 12.352 116 1HD1 LEU 64 1HD1 LEU 64 8.801 15.319 15.319 117 2HD1 LEU 64 3HD1 LEU 64 9.313 14.601 14.601 118 3HD1 LEU 64 2HD1 LEU 64 10.256 14.357 14.357 119 1HD2 LEU 64 3HD2 LEU 64 6.303 12.660 12.660 120 2HD2 LEU 64 2HD2 LEU 64 7.071 13.678 13.678 121 3HD2 LEU 64 1HD2 LEU 64 6.555 14.352 14.352 122 H GLN 65 H GLN 65 10.895 11.516 11.516 123 HA GLN 65 HA GLN 65 12.580 13.925 13.925 124 1HB GLN 65 2HB GLN 65 13.595 12.816 12.816 125 2HB GLN 65 1HB GLN 65 11.902 12.389 12.389 126 1HG GLN 65 2HG GLN 65 12.740 10.212 10.212 127 2HG GLN 65 1HG GLN 65 14.278 10.633 10.633 128 1HE2 GLN 65 2HE2 GLN 65 11.047 9.396 9.396 129 2HE2 GLN 65 1HE2 GLN 65 10.994 9.930 9.930 130 H GLN 66 H GLN 66 12.935 10.565 10.565 131 HA GLN 66 HA GLN 66 15.599 10.702 10.702 132 1HB GLN 66 2HB GLN 66 13.123 9.282 9.282 133 2HB GLN 66 1HB GLN 66 14.568 9.055 9.055 134 1HG GLN 66 2HG GLN 66 15.764 8.386 8.386 135 2HG GLN 66 1HG GLN 66 14.210 8.445 8.445 136 1HE2 GLN 66 2HE2 GLN 66 13.142 5.401 5.401 137 2HE2 GLN 66 1HE2 GLN 66 12.643 6.763 6.763 138 H LEU 67 H LEU 67 12.805 11.661 11.661 139 HA LEU 67 HA LEU 67 14.359 12.499 12.499 140 1HB LEU 67 2HB LEU 67 11.483 13.178 13.178 141 2HB LEU 67 1HB LEU 67 12.175 13.447 13.447 142 HG LEU 67 HG LEU 67 12.018 10.719 10.719 143 1HD1 LEU 67 3HD1 LEU 67 10.365 11.863 11.863 144 2HD1 LEU 67 2HD1 LEU 67 10.241 10.225 10.225 145 3HD1 LEU 67 1HD1 LEU 67 9.759 11.570 11.570 146 1HD2 LEU 67 3HD2 LEU 67 12.815 11.408 11.408 147 2HD2 LEU 67 2HD2 LEU 67 13.901 10.806 10.806 148 3HD2 LEU 67 1HD2 LEU 67 12.625 9.787 9.787 149 H LEU 68 H LEU 68 12.975 14.109 14.109 150 HA LEU 68 HA LEU 68 13.754 16.759 16.759 151 1HB LEU 68 2HB LEU 68 13.277 15.620 15.620 152 2HB LEU 68 1HB LEU 68 13.704 17.303 17.303 153 HG LEU 68 HG LEU 68 11.249 16.007 16.007 154 1HD1 LEU 68 1HD1 LEU 68 11.096 16.086 16.086 155 2HD1 LEU 68 3HD1 LEU 68 11.432 17.804 17.804 156 3HD1 LEU 68 2HD1 LEU 68 9.955 17.190 17.190 157 1HD2 LEU 68 2HD2 LEU 68 12.037 18.935 18.935 158 2HD2 LEU 68 1HD2 LEU 68 12.085 18.047 18.047 159 3HD2 LEU 68 3HD2 LEU 68 10.554 18.343 18.343 160 H PHE 69 H PHE 69 15.510 14.024 14.024 161 HA PHE 69 HA PHE 69 17.782 15.588 15.588 162 1HB PHE 69 2HB PHE 69 17.597 12.672 12.672 163 2HB PHE 69 1HB PHE 69 18.980 13.365 13.365 164 HD1 PHE 69 HD2 PHE 69 16.706 14.994 14.994 165 HD2 PHE 69 HD1 PHE 69 17.762 10.960 10.960 166 HE1 PHE 69 HE2 PHE 69 15.775 14.273 14.273 167 HE2 PHE 69 HE1 PHE 69 16.822 10.242 10.242 168 HZ PHE 69 HZ PHE 69 15.827 11.895 11.895 169 H ILE 70 H ILE 70 16.756 13.988 13.988 170 HA ILE 70 HA ILE 70 19.100 14.128 14.128 171 HB ILE 70 HB ILE 70 16.271 14.635 14.635 172 1HG1 ILE 70 2HG1 ILE 70 16.188 12.708 12.708 173 2HG1 ILE 70 1HG1 ILE 70 16.194 12.092 12.092 174 1HG2 ILE 70 2HG2 ILE 70 18.691 13.347 13.347 175 2HG2 ILE 70 1HG2 ILE 70 17.072 13.451 13.451 176 3HG2 ILE 70 3HG2 ILE 70 17.985 14.910 14.910 177 1HD1 ILE 70 1HD1 ILE 70 18.666 11.588 11.588 178 2HD1 ILE 70 3HD1 ILE 70 18.502 12.185 12.185 179 3HD1 ILE 70 2HD1 ILE 70 17.618 10.775 10.775 180 H HIS 71 H HIS 71 16.776 16.660 16.660 181 HA HIS 71 HA HIS 71 17.689 18.628 18.628 182 1HB HIS 71 2HB HIS 71 15.795 19.337 19.337 183 2HB HIS 71 1HB HIS 71 16.341 18.645 18.645 184 HD1 HIS 71 HD1 HIS 71 16.206 21.858 21.858 185 HD2 HIS 71 HD2 HIS 71 18.474 19.998 19.998 186 HE1 HIS 71 HE1 HIS 71 17.443 23.606 23.606 187 H PHE 72 H PHE 72 18.957 17.712 17.712 188 HA PHE 72 HA PHE 72 21.007 19.728 19.728 189 1HB PHE 72 2HB PHE 72 20.135 18.409 18.409 190 2HB PHE 72 1HB PHE 72 20.958 16.998 16.998 191 HD1 PHE 72 HD2 PHE 72 21.574 20.512 20.512 192 HD2 PHE 72 HD1 PHE 72 23.287 16.665 16.665 193 HE1 PHE 72 HE2 PHE 72 23.665 21.239 21.239 194 HE2 PHE 72 HE1 PHE 72 25.363 17.396 17.396 195 HZ PHE 72 HZ PHE 72 25.561 19.683 19.683 196 H ARG 73 H ARG 73 20.806 16.674 16.674 197 HA ARG 73 HA ARG 73 23.652 16.320 16.320 198 1HB ARG 73 2HB ARG 73 21.208 14.921 14.921 199 2HB ARG 73 1HB ARG 73 22.819 14.243 14.243 200 1HG ARG 73 2HG ARG 73 22.334 15.009 15.009 201 2HG ARG 73 1HG ARG 73 20.722 14.801 14.801 202 1HD ARG 73 2HD ARG 73 22.910 12.664 12.664 203 2HD ARG 73 1HD ARG 73 21.515 12.640 12.640 204 HE ARG 73 HE ARG 73 20.298 12.711 12.711 205 1HH1 ARG 73 1HH2 ARG 73 22.065 10.515 10.515 206 2HH1 ARG 73 2HH2 ARG 73 22.154 9.288 9.288 207 1HH2 ARG 73 2HH1 ARG 73 20.743 11.357 11.357 208 2HH2 ARG 73 1HH1 ARG 73 21.373 9.780 9.780 209 H ILE 74 H ILE 74 20.843 17.378 17.378 210 HA ILE 74 HA ILE 74 22.007 17.937 17.937 211 HB ILE 74 HB ILE 74 19.461 18.417 18.417 212 1HG1 ILE 74 2HG1 ILE 74 18.401 17.519 17.519 213 2HG1 ILE 74 1HG1 ILE 74 19.798 17.821 17.821 214 1HG2 ILE 74 1HG2 ILE 74 20.078 20.243 20.243 215 2HG2 ILE 74 3HG2 ILE 74 18.518 20.065 20.065 216 3HG2 ILE 74 2HG2 ILE 74 19.871 20.747 20.747 217 1HD1 ILE 74 1HD1 ILE 74 19.751 15.851 15.851 218 2HD1 ILE 74 3HD1 ILE 74 19.601 15.412 15.412 219 3HD1 ILE 74 2HD1 ILE 74 21.091 16.088 16.088 220 H GLY 75 H GLY 75 21.293 20.129 20.129 221 1HA GLY 75 2HA GLY 75 22.583 22.438 22.438 222 2HA GLY 75 1HA GLY 75 22.431 22.103 22.103 223 H CYS 76 H CYS 76 23.911 19.941 19.941 224 HA CYS 76 HA CYS 76 26.562 20.814 20.814 225 1HB CYS 76 2HB CYS 76 25.609 18.874 18.874 226 2HB CYS 76 1HB CYS 76 25.528 17.968 17.968 227 HG CYS 76 HG CYS 76 28.029 18.353 18.353 228 H ARG 77 H ARG 77 25.273 18.578 18.578 229 HA ARG 77 HA ARG 77 27.626 18.300 18.300 230 1HB ARG 77 2HB ARG 77 24.694 17.915 17.915 231 2HB ARG 77 1HB ARG 77 25.629 18.116 18.116 232 1HG ARG 77 2HG ARG 77 25.354 15.738 15.738 233 2HG ARG 77 1HG ARG 77 27.036 16.206 16.206 234 1HD ARG 77 2HD ARG 77 25.549 16.143 16.143 235 2HD ARG 77 1HD ARG 77 26.204 14.674 14.674 236 HE ARG 77 HE ARG 77 27.741 16.876 16.876 237 1HH1 ARG 77 2HH1 ARG 77 29.292 16.828 16.828 238 2HH1 ARG 77 1HH1 ARG 77 30.271 15.409 15.409 239 1HH2 ARG 77 1HH2 ARG 77 28.231 13.902 13.902 240 2HH2 ARG 77 2HH2 ARG 77 29.662 13.698 13.698 241 H HIS 78 H HIS 78 25.307 20.938 20.938 242 HA HIS 78 HA HIS 78 26.373 22.111 22.111 243 1HB HIS 78 2HB HIS 78 24.597 23.283 23.283 244 2HB HIS 78 1HB HIS 78 24.952 24.068 24.068 245 HD1 HIS 78 HD1 HIS 78 22.087 23.550 23.550 246 HD2 HIS 78 HD2 HIS 78 24.717 20.575 20.575 247 HE1 HIS 78 HE1 HIS 78 20.807 21.804 21.804 248 H SER 79 H SER 79 27.538 21.900 21.900 249 HA SER 79 HA SER 79 29.304 22.888 22.888 250 1HB SER 79 2HB SER 79 30.427 22.067 22.067 251 2HB SER 79 1HB SER 79 30.095 23.597 23.597 252 HG SER 79 HG SER 79 31.215 24.548 24.548 253 H ARG 80 H ARG 80 26.954 24.773 24.773 254 HA ARG 80 HA ARG 80 28.101 27.406 27.406 255 1HB ARG 80 2HB ARG 80 25.364 26.654 26.654 256 2HB ARG 80 1HB ARG 80 25.815 28.196 28.196 257 1HG ARG 80 2HG ARG 80 26.380 26.869 26.869 258 2HG ARG 80 1HG ARG 80 25.660 25.477 25.477 259 1HD ARG 80 2HD ARG 80 23.859 26.275 26.275 260 2HD ARG 80 1HD ARG 80 23.554 27.069 27.069 261 HE ARG 80 HE ARG 80 24.296 28.361 28.361 262 1HH1 ARG 80 1HH2 ARG 80 26.522 29.320 29.320 263 2HH1 ARG 80 2HH2 ARG 80 25.937 30.680 30.680 264 1HH2 ARG 80 2HH1 ARG 80 22.587 29.659 29.659 265 2HH2 ARG 80 1HH1 ARG 80 23.614 30.874 30.874 266 H ILE 81 H ILE 81 27.573 25.322 25.322 267 HA ILE 81 HA ILE 81 27.429 27.086 27.086 268 HB ILE 81 HB ILE 81 26.775 24.725 24.725 269 1HG1 ILE 81 2HG1 ILE 81 29.233 25.127 25.127 270 2HG1 ILE 81 1HG1 ILE 81 27.667 25.835 25.835 271 1HG2 ILE 81 3HG2 ILE 81 29.701 24.010 24.010 272 2HG2 ILE 81 2HG2 ILE 81 28.444 22.863 22.863 273 3HG2 ILE 81 1HG2 ILE 81 28.364 23.727 23.727 274 1HD1 ILE 81 3HD1 ILE 81 28.242 22.841 22.841 275 2HD1 ILE 81 2HD1 ILE 81 28.000 23.762 23.762 276 3HD1 ILE 81 1HD1 ILE 81 26.674 23.560 23.560 277 H GLY 82 H GLY 82 28.980 28.647 28.647 278 1HA GLY 82 2HA GLY 82 31.272 28.931 28.931 279 2HA GLY 82 1HA GLY 82 31.844 28.087 28.087 280 1HN NH2 83 1HT GLY 82 29.663 29.529 29.529 281 2HN NH2 83 2HT GLY 82 30.322 31.090 31.090 Start of MODEL 19 1 1H ACE 50 1HA ACE 50 -5.678 2.000 2.000 2 2H ACE 50 2HA ACE 50 -5.697 1.053 1.053 3 3H ACE 50 3HA ACE 50 -6.846 0.687 0.687 4 H TYR 50 H TYR 50 -6.191 -0.701 -0.701 5 HA TYR 50 HA TYR 50 -3.697 -2.182 -2.182 6 1HB TYR 50 2HB TYR 50 -5.983 -3.167 -3.167 7 2HB TYR 50 1HB TYR 50 -5.610 -2.436 -2.436 8 HD1 TYR 50 HD2 TYR 50 -4.435 -4.925 -4.925 9 HD2 TYR 50 HD1 TYR 50 -3.939 -3.430 -3.430 10 HE1 TYR 50 HE2 TYR 50 -3.022 -6.842 -6.842 11 HE2 TYR 50 HE1 TYR 50 -2.530 -5.358 -5.358 12 HH TYR 50 HH TYR 50 -2.410 -8.109 -8.109 13 H GLY 51 H GLY 51 -2.782 0.180 0.180 14 1HA GLY 51 2HA GLY 51 -1.331 1.547 1.547 15 2HA GLY 51 1HA GLY 51 -0.999 0.122 0.122 16 H ASP 52 H ASP 52 -1.453 0.308 0.308 17 HA ASP 52 HA ASP 52 -2.314 0.879 0.879 18 1HB ASP 52 2HB ASP 52 -4.561 0.385 0.385 19 2HB ASP 52 1HB ASP 52 -4.675 1.993 1.993 20 H THR 53 H THR 53 -3.197 3.499 3.499 21 HA THR 53 HA THR 53 -2.532 5.611 5.611 22 HB THR 53 HB THR 53 -2.896 7.013 7.013 23 HG1 THR 53 HG1 THR 53 -3.821 4.892 4.892 24 1HG2 THR 53 3HG2 THR 53 -4.975 4.773 4.773 25 2HG2 THR 53 2HG2 THR 53 -5.286 6.336 6.336 26 3HG2 THR 53 1HG2 THR 53 -4.900 6.240 6.240 27 H TRP 54 H TRP 54 -1.153 4.703 4.703 28 HA TRP 54 HA TRP 54 1.104 6.282 6.282 29 1HB TRP 54 2HB TRP 54 0.724 4.916 4.916 30 2HB TRP 54 1HB TRP 54 0.363 3.495 3.495 31 HD1 TRP 54 HD1 TRP 54 2.227 1.776 1.776 32 HE1 TRP 54 HE1 TRP 54 4.703 1.650 1.650 33 HE3 TRP 54 HE3 TRP 54 2.847 6.511 6.511 34 HZ2 TRP 54 HZ2 TRP 54 6.682 3.401 3.401 35 HZ3 TRP 54 HZ3 TRP 54 5.095 7.349 7.349 36 HH2 TRP 54 HH2 TRP 54 7.012 5.770 5.770 37 H ALA 55 H ALA 55 1.323 3.000 3.000 38 HA ALA 55 HA ALA 55 3.854 3.149 3.149 39 1HB ALA 55 1HB ALA 55 1.497 1.388 1.388 40 2HB ALA 55 3HB ALA 55 3.181 1.056 1.056 41 3HB ALA 55 2HB ALA 55 2.660 1.033 1.033 42 H GLY 56 H GLY 56 0.682 3.753 3.753 43 1HA GLY 56 2HA GLY 56 1.363 4.153 4.153 44 2HA GLY 56 1HA GLY 56 0.010 4.948 4.948 45 H VAL 57 H VAL 57 1.621 6.309 6.309 46 HA VAL 57 HA VAL 57 2.491 8.571 8.571 47 HB VAL 57 HB VAL 57 2.542 8.172 8.172 48 1HG1 VAL 57 3HG1 VAL 57 2.937 10.741 10.741 49 2HG1 VAL 57 2HG1 VAL 57 2.876 10.662 10.662 50 3HG1 VAL 57 1HG1 VAL 57 4.199 9.916 9.916 51 1HG2 VAL 57 3HG2 VAL 57 0.231 8.247 8.247 52 2HG2 VAL 57 2HG2 VAL 57 0.540 9.678 9.678 53 3HG2 VAL 57 1HG2 VAL 57 0.624 9.761 9.761 54 H GLU 58 H GLU 58 4.034 6.245 6.245 55 HA GLU 58 HA GLU 58 6.640 7.494 7.494 56 1HB GLU 58 2HB GLU 58 5.541 4.785 4.785 57 2HB GLU 58 1HB GLU 58 7.217 4.774 4.774 58 1HG GLU 58 2HG GLU 58 6.833 5.075 5.075 59 2HG GLU 58 1HG GLU 58 7.836 6.306 6.306 60 H ALA 59 H ALA 59 4.704 5.549 5.549 61 HA ALA 59 HA ALA 59 6.685 4.864 4.864 62 1HB ALA 59 2HB ALA 59 4.633 3.499 3.499 63 2HB ALA 59 1HB ALA 59 3.636 4.850 4.850 64 3HB ALA 59 3HB ALA 59 4.714 4.075 4.075 65 H ILE 60 H ILE 60 4.288 7.474 7.474 66 HA ILE 60 HA ILE 60 4.994 8.423 8.423 67 HB ILE 60 HB ILE 60 3.615 10.484 10.484 68 1HG1 ILE 60 2HG1 ILE 60 2.288 9.036 9.036 69 2HG1 ILE 60 1HG1 ILE 60 3.832 9.769 9.769 70 1HG2 ILE 60 3HG2 ILE 60 2.264 7.764 7.764 71 2HG2 ILE 60 2HG2 ILE 60 1.435 9.267 9.267 72 3HG2 ILE 60 1HG2 ILE 60 2.657 8.649 8.649 73 1HD1 ILE 60 2HD1 ILE 60 1.485 11.228 11.228 74 2HD1 ILE 60 1HD1 ILE 60 2.028 11.373 11.373 75 3HD1 ILE 60 3HD1 ILE 60 3.054 11.945 11.945 76 H ILE 61 H ILE 61 5.794 8.981 8.981 77 HA ILE 61 HA ILE 61 7.142 11.417 11.417 78 HB ILE 61 HB ILE 61 6.650 9.661 9.661 79 1HG1 ILE 61 2HG1 ILE 61 7.274 12.602 12.602 80 2HG1 ILE 61 1HG1 ILE 61 5.698 11.852 11.852 81 1HG2 ILE 61 3HG2 ILE 61 8.955 9.055 9.055 82 2HG2 ILE 61 2HG2 ILE 61 9.454 10.743 10.743 83 3HG2 ILE 61 1HG2 ILE 61 8.541 10.012 10.012 84 1HD1 ILE 61 1HD1 ILE 61 6.197 11.051 11.051 85 2HD1 ILE 61 3HD1 ILE 61 7.759 11.853 11.853 86 3HD1 ILE 61 2HD1 ILE 61 6.286 12.796 12.796 87 H ARG 62 H ARG 62 7.950 8.089 8.089 88 HA ARG 62 HA ARG 62 10.754 8.039 8.039 89 1HB ARG 62 2HB ARG 62 9.167 6.020 6.020 90 2HB ARG 62 1HB ARG 62 8.969 6.399 6.399 91 1HG ARG 62 2HG ARG 62 10.623 4.712 4.712 92 2HG ARG 62 1HG ARG 62 11.539 6.185 6.185 93 1HD ARG 62 2HD ARG 62 12.615 4.797 4.797 94 2HD ARG 62 1HD ARG 62 11.916 6.201 6.201 95 HE ARG 62 HE ARG 62 10.274 3.729 3.729 96 1HH1 ARG 62 2HH1 ARG 62 9.227 5.686 5.686 97 2HH1 ARG 62 1HH1 ARG 62 9.854 5.296 5.296 98 1HH2 ARG 62 1HH2 ARG 62 12.405 3.262 3.262 99 2HH2 ARG 62 2HH2 ARG 62 11.714 3.824 3.824 100 H ILE 63 H ILE 63 8.885 8.155 8.155 101 HA ILE 63 HA ILE 63 11.166 8.856 8.856 102 HB ILE 63 HB ILE 63 9.235 9.022 9.022 103 1HG1 ILE 63 2HG1 ILE 63 7.232 7.612 7.612 104 2HG1 ILE 63 1HG1 ILE 63 7.657 7.660 7.660 105 1HG2 ILE 63 2HG2 ILE 63 9.848 6.437 6.437 106 2HG2 ILE 63 1HG2 ILE 63 9.206 6.535 6.535 107 3HG2 ILE 63 3HG2 ILE 63 10.817 7.140 7.140 108 1HD1 ILE 63 3HD1 ILE 63 6.948 10.045 10.045 109 2HD1 ILE 63 2HD1 ILE 63 5.950 9.307 9.307 110 3HD1 ILE 63 1HD1 ILE 63 7.400 10.145 10.145 111 H LEU 64 H LEU 64 8.661 10.788 10.788 112 HA LEU 64 HA LEU 64 9.160 13.042 13.042 113 1HB LEU 64 2HB LEU 64 7.032 12.703 12.703 114 2HB LEU 64 1HB LEU 64 7.898 12.495 12.495 115 HG LEU 64 HG LEU 64 8.621 14.729 14.729 116 1HD1 LEU 64 3HD1 LEU 64 7.024 14.998 14.998 117 2HD1 LEU 64 2HD1 LEU 64 7.722 16.355 16.355 118 3HD1 LEU 64 1HD1 LEU 64 8.770 15.155 15.155 119 1HD2 LEU 64 1HD2 LEU 64 5.622 14.442 14.442 120 2HD2 LEU 64 3HD2 LEU 64 6.439 14.208 14.208 121 3HD2 LEU 64 2HD2 LEU 64 6.360 15.810 15.810 122 H GLN 65 H GLN 65 10.515 11.689 11.689 123 HA GLN 65 HA GLN 65 12.163 14.132 14.132 124 1HB GLN 65 2HB GLN 65 11.783 11.520 11.520 125 2HB GLN 65 1HB GLN 65 13.280 12.393 12.393 126 1HG GLN 65 2HG GLN 65 11.432 13.036 13.036 127 2HG GLN 65 1HG GLN 65 12.095 14.390 14.390 128 1HE2 GLN 65 2HE2 GLN 65 8.269 13.277 13.277 129 2HE2 GLN 65 1HE2 GLN 65 9.309 12.093 12.093 130 H GLN 66 H GLN 66 12.692 10.715 10.715 131 HA GLN 66 HA GLN 66 15.418 10.937 10.937 132 1HB GLN 66 2HB GLN 66 13.139 9.237 9.237 133 2HB GLN 66 1HB GLN 66 14.761 8.898 8.898 134 1HG GLN 66 2HG GLN 66 15.501 8.571 8.571 135 2HG GLN 66 1HG GLN 66 13.877 8.933 8.933 136 1HE2 GLN 66 2HE2 GLN 66 13.213 5.688 5.688 137 2HE2 GLN 66 1HE2 GLN 66 13.139 7.266 7.266 138 H LEU 67 H LEU 67 12.699 11.679 11.679 139 HA LEU 67 HA LEU 67 14.524 12.139 12.139 140 1HB LEU 67 2HB LEU 67 11.545 12.717 12.717 141 2HB LEU 67 1HB LEU 67 12.408 12.798 12.798 142 HG LEU 67 HG LEU 67 12.269 10.278 10.278 143 1HD1 LEU 67 1HD1 LEU 67 10.025 10.869 10.869 144 2HD1 LEU 67 3HD1 LEU 67 10.723 10.962 10.962 145 3HD1 LEU 67 2HD1 LEU 67 10.655 9.423 9.423 146 1HD2 LEU 67 2HD2 LEU 67 13.222 10.656 10.656 147 2HD2 LEU 67 1HD2 LEU 67 14.258 10.335 10.335 148 3HD2 LEU 67 3HD2 LEU 67 13.120 9.125 9.125 149 H LEU 68 H LEU 68 12.757 14.132 14.132 150 HA LEU 68 HA LEU 68 13.418 16.578 16.578 151 1HB LEU 68 2HB LEU 68 11.685 16.144 16.144 152 2HB LEU 68 1HB LEU 68 12.971 15.894 15.894 153 HG LEU 68 HG LEU 68 12.846 18.261 18.261 154 1HD1 LEU 68 3HD1 LEU 68 11.209 17.883 17.883 155 2HD1 LEU 68 2HD1 LEU 68 11.367 19.440 19.440 156 3HD1 LEU 68 1HD1 LEU 68 10.550 18.113 18.113 157 1HD2 LEU 68 2HD2 LEU 68 14.824 18.101 18.101 158 2HD2 LEU 68 1HD2 LEU 68 13.832 19.455 19.455 159 3HD2 LEU 68 3HD2 LEU 68 13.725 17.944 17.944 160 H PHE 69 H PHE 69 15.168 14.174 14.174 161 HA PHE 69 HA PHE 69 17.295 15.942 15.942 162 1HB PHE 69 2HB PHE 69 17.364 12.963 12.963 163 2HB PHE 69 1HB PHE 69 18.675 13.804 13.804 164 HD1 PHE 69 HD1 PHE 69 16.013 15.347 15.347 165 HD2 PHE 69 HD2 PHE 69 17.806 11.492 11.492 166 HE1 PHE 69 HE1 PHE 69 15.090 14.719 14.719 167 HE2 PHE 69 HE2 PHE 69 16.872 10.871 10.871 168 HZ PHE 69 HZ PHE 69 15.510 12.478 12.478 169 H ILE 70 H ILE 70 16.618 14.206 14.206 170 HA ILE 70 HA ILE 70 19.102 14.349 14.349 171 HB ILE 70 HB ILE 70 16.357 14.565 14.565 172 1HG1 ILE 70 2HG1 ILE 70 16.250 12.765 12.765 173 2HG1 ILE 70 1HG1 ILE 70 16.487 11.995 11.995 174 1HG2 ILE 70 1HG2 ILE 70 18.956 13.328 13.328 175 2HG2 ILE 70 3HG2 ILE 70 17.410 13.291 13.291 176 3HG2 ILE 70 2HG2 ILE 70 18.221 14.819 14.819 177 1HD1 ILE 70 2HD1 ILE 70 18.946 11.772 11.772 178 2HD1 ILE 70 1HD1 ILE 70 18.513 12.478 12.478 179 3HD1 ILE 70 3HD1 ILE 70 17.822 10.950 10.950 180 H HIS 71 H HIS 71 16.648 16.971 16.971 181 HA HIS 71 HA HIS 71 17.977 18.545 18.545 182 1HB HIS 71 2HB HIS 71 16.400 20.187 20.187 183 2HB HIS 71 1HB HIS 71 15.680 18.960 18.960 184 HD1 HIS 71 HD1 HIS 71 16.830 22.323 22.323 185 HD2 HIS 71 HD2 HIS 71 17.012 18.896 18.896 186 HE1 HIS 71 HE1 HIS 71 17.280 22.977 22.977 187 H PHE 72 H PHE 72 18.698 17.858 17.858 188 HA PHE 72 HA PHE 72 20.650 19.991 19.991 189 1HB PHE 72 2HB PHE 72 19.401 18.776 18.776 190 2HB PHE 72 1HB PHE 72 20.433 17.389 17.389 191 HD1 PHE 72 HD1 PHE 72 20.522 20.985 20.985 192 HD2 PHE 72 HD2 PHE 72 22.676 17.313 17.313 193 HE1 PHE 72 HE1 PHE 72 22.323 21.988 21.988 194 HE2 PHE 72 HE2 PHE 72 24.463 18.314 18.314 195 HZ PHE 72 HZ PHE 72 24.294 20.648 20.648 196 H ARG 73 H ARG 73 20.618 16.965 16.965 197 HA ARG 73 HA ARG 73 23.550 16.650 16.650 198 1HB ARG 73 2HB ARG 73 21.289 15.019 15.019 199 2HB ARG 73 1HB ARG 73 22.925 14.432 14.432 200 1HG ARG 73 2HG ARG 73 22.434 15.177 15.177 201 2HG ARG 73 1HG ARG 73 20.794 15.241 15.241 202 1HD ARG 73 2HD ARG 73 20.843 12.878 12.878 203 2HD ARG 73 1HD ARG 73 22.479 12.734 12.734 204 HE ARG 73 HE ARG 73 20.488 13.743 13.743 205 1HH1 ARG 73 1HH2 ARG 73 22.580 12.541 12.541 206 2HH1 ARG 73 2HH2 ARG 73 22.186 10.874 10.874 207 1HH2 ARG 73 2HH1 ARG 73 19.702 10.999 10.999 208 2HH2 ARG 73 1HH1 ARG 73 20.486 9.958 9.958 209 H ILE 74 H ILE 74 20.953 16.931 16.931 210 HA ILE 74 HA ILE 74 22.401 17.459 17.459 211 HB ILE 74 HB ILE 74 19.556 17.820 17.820 212 1HG1 ILE 74 2HG1 ILE 74 18.988 16.247 16.247 213 2HG1 ILE 74 1HG1 ILE 74 20.500 16.504 16.504 214 1HG2 ILE 74 1HG2 ILE 74 20.396 18.960 18.960 215 2HG2 ILE 74 3HG2 ILE 74 18.745 18.793 18.793 216 3HG2 ILE 74 2HG2 ILE 74 19.838 19.906 19.906 217 1HD1 ILE 74 1HD1 ILE 74 20.250 15.231 15.231 218 2HD1 ILE 74 3HD1 ILE 74 20.495 14.359 14.359 219 3HD1 ILE 74 2HD1 ILE 74 21.745 15.424 15.424 220 H GLY 75 H GLY 75 21.411 19.750 19.750 221 1HA GLY 75 2HA GLY 75 22.250 22.031 22.031 222 2HA GLY 75 1HA GLY 75 21.936 22.079 22.079 223 H CYS 76 H CYS 76 23.546 20.692 20.692 224 HA CYS 76 HA CYS 76 26.074 21.826 21.826 225 1HB CYS 76 2HB CYS 76 25.151 20.569 20.569 226 2HB CYS 76 1HB CYS 76 25.221 19.085 19.085 227 HG CYS 76 HG CYS 76 27.636 18.825 18.825 228 H ARG 77 H ARG 77 25.479 18.531 18.531 229 HA ARG 77 HA ARG 77 28.109 18.121 18.121 230 1HB ARG 77 2HB ARG 77 25.876 16.528 16.528 231 2HB ARG 77 1HB ARG 77 25.845 16.617 16.617 232 1HG ARG 77 2HG ARG 77 27.226 14.773 14.773 233 2HG ARG 77 1HG ARG 77 28.459 16.014 16.014 234 1HD ARG 77 2HD ARG 77 27.155 14.835 14.835 235 2HD ARG 77 1HD ARG 77 28.768 14.453 14.453 236 HE ARG 77 HE ARG 77 28.168 17.292 17.292 237 1HH1 ARG 77 1HH2 ARG 77 30.923 16.778 16.778 238 2HH1 ARG 77 2HH2 ARG 77 31.495 16.325 16.325 239 1HH2 ARG 77 2HH1 ARG 77 28.242 15.643 15.643 240 2HH2 ARG 77 1HH1 ARG 77 29.910 15.664 15.664 241 H HIS 78 H HIS 78 25.712 20.110 20.110 242 HA HIS 78 HA HIS 78 26.188 19.638 19.638 243 1HB HIS 78 2HB HIS 78 24.277 21.022 21.022 244 2HB HIS 78 1HB HIS 78 25.396 22.265 22.265 245 HD1 HIS 78 HD1 HIS 78 25.887 23.976 23.976 246 HD2 HIS 78 HD2 HIS 78 24.395 20.417 20.417 247 HE1 HIS 78 HE1 HIS 78 25.544 24.240 24.240 248 H SER 79 H SER 79 27.481 22.149 22.149 249 HA SER 79 HA SER 79 30.214 21.946 21.946 250 1HB SER 79 2HB SER 79 29.494 22.595 22.595 251 2HB SER 79 1HB SER 79 28.680 24.030 24.030 252 HG SER 79 HG SER 79 30.611 24.825 24.825 253 H ARG 80 H ARG 80 29.511 22.322 22.322 254 HA ARG 80 HA ARG 80 29.430 23.653 23.653 255 1HB ARG 80 2HB ARG 80 31.657 24.912 24.912 256 2HB ARG 80 1HB ARG 80 31.330 25.427 25.427 257 1HG ARG 80 2HG ARG 80 31.574 22.956 22.956 258 2HG ARG 80 1HG ARG 80 32.230 22.678 22.678 259 1HD ARG 80 2HD ARG 80 34.089 23.129 23.129 260 2HD ARG 80 1HD ARG 80 33.973 24.480 24.480 261 HE ARG 80 HE ARG 80 32.328 25.084 25.084 262 1HH1 ARG 80 2HH1 ARG 80 35.139 23.726 23.726 263 2HH1 ARG 80 1HH1 ARG 80 35.956 25.133 25.133 264 1HH2 ARG 80 1HH2 ARG 80 33.528 27.302 27.302 265 2HH2 ARG 80 2HH2 ARG 80 35.007 27.222 27.222 266 H ILE 81 H ILE 81 27.601 24.645 24.645 267 HA ILE 81 HA ILE 81 26.150 26.454 26.454 268 HB ILE 81 HB ILE 81 27.054 27.509 27.509 269 1HG1 ILE 81 2HG1 ILE 81 25.001 25.269 25.269 270 2HG1 ILE 81 1HG1 ILE 81 26.598 24.988 24.988 271 1HG2 ILE 81 2HG2 ILE 81 25.405 28.872 28.872 272 2HG2 ILE 81 1HG2 ILE 81 24.331 27.490 27.490 273 3HG2 ILE 81 3HG2 ILE 81 24.659 28.238 28.238 274 1HD1 ILE 81 1HD1 ILE 81 26.084 26.424 26.424 275 2HD1 ILE 81 3HD1 ILE 81 24.453 26.678 26.678 276 3HD1 ILE 81 2HD1 ILE 81 24.972 25.074 25.074 277 H GLY 82 H GLY 82 28.892 26.614 26.614 278 1HA GLY 82 2HA GLY 82 30.002 29.238 29.238 279 2HA GLY 82 1HA GLY 82 30.464 28.136 28.136 280 1HN NH2 83 1HT GLY 82 27.686 30.262 30.262 281 2HN NH2 83 2HT GLY 82 27.451 30.821 30.821 Start of MODEL 20 1 1H ACE 50 1HA ACE 50 -4.933 0.886 0.886 2 2H ACE 50 2HA ACE 50 -4.666 1.149 1.149 3 3H ACE 50 3HA ACE 50 -4.192 -0.375 -0.375 4 H TYR 50 H TYR 50 -3.668 3.063 3.063 5 HA TYR 50 HA TYR 50 -1.807 4.340 4.340 6 1HB TYR 50 2HB TYR 50 -0.315 2.012 2.012 7 2HB TYR 50 1HB TYR 50 0.412 3.556 3.556 8 HD1 TYR 50 HD2 TYR 50 -0.539 5.667 5.667 9 HD2 TYR 50 HD1 TYR 50 -1.732 1.802 1.802 10 HE1 TYR 50 HE2 TYR 50 -1.438 6.655 6.655 11 HE2 TYR 50 HE1 TYR 50 -2.631 2.805 2.805 12 HH TYR 50 HH TYR 50 -1.952 5.968 5.968 13 H GLY 51 H GLY 51 -1.172 1.079 1.079 14 1HA GLY 51 2HA GLY 51 0.727 1.849 1.849 15 2HA GLY 51 1HA GLY 51 0.063 0.231 0.231 16 H ASP 52 H ASP 52 -1.458 3.345 3.345 17 HA ASP 52 HA ASP 52 -2.790 2.255 2.255 18 1HB ASP 52 2HB ASP 52 -4.686 3.902 3.902 19 2HB ASP 52 1HB ASP 52 -4.466 2.505 2.505 20 H THR 53 H THR 53 -3.536 5.492 5.492 21 HA THR 53 HA THR 53 -2.281 6.419 6.419 22 HB THR 53 HB THR 53 -2.780 8.148 8.148 23 HG1 THR 53 HG1 THR 53 -4.953 7.844 7.844 24 1HG2 THR 53 3HG2 THR 53 -3.460 8.521 8.521 25 2HG2 THR 53 2HG2 THR 53 -3.657 9.727 9.727 26 3HG2 THR 53 1HG2 THR 53 -2.056 9.246 9.246 27 H TRP 54 H TRP 54 -0.821 6.182 6.182 28 HA TRP 54 HA TRP 54 1.455 7.882 7.882 29 1HB TRP 54 2HB TRP 54 0.578 6.200 6.200 30 2HB TRP 54 1HB TRP 54 2.165 5.615 5.615 31 HD1 TRP 54 HD1 TRP 54 0.647 8.109 8.109 32 HE1 TRP 54 HE1 TRP 54 2.230 9.911 9.911 33 HE3 TRP 54 HE3 TRP 54 4.366 7.245 7.245 34 HZ2 TRP 54 HZ2 TRP 54 4.665 10.859 10.859 35 HZ3 TRP 54 HZ3 TRP 54 6.369 8.702 8.702 36 HH2 TRP 54 HH2 TRP 54 6.514 10.496 10.496 37 H ALA 55 H ALA 55 1.002 4.436 4.436 38 HA ALA 55 HA ALA 55 3.546 3.772 3.772 39 1HB ALA 55 3HB ALA 55 0.861 2.362 2.362 40 2HB ALA 55 2HB ALA 55 2.433 1.648 1.648 41 3HB ALA 55 1HB ALA 55 2.000 2.088 2.088 42 H GLY 56 H GLY 56 0.416 4.384 4.384 43 1HA GLY 56 2HA GLY 56 1.139 4.007 4.007 44 2HA GLY 56 1HA GLY 56 -0.165 5.067 5.067 45 H VAL 57 H VAL 57 1.321 6.887 6.887 46 HA VAL 57 HA VAL 57 2.438 8.461 8.461 47 HB VAL 57 HB VAL 57 1.969 9.024 9.024 48 1HG1 VAL 57 2HG1 VAL 57 2.724 11.013 11.013 49 2HG1 VAL 57 1HG1 VAL 57 2.311 11.427 11.427 50 3HG1 VAL 57 3HG1 VAL 57 3.766 10.519 10.519 51 1HG2 VAL 57 1HG2 VAL 57 -0.098 8.690 8.690 52 2HG2 VAL 57 3HG2 VAL 57 0.023 10.347 10.347 53 3HG2 VAL 57 2HG2 VAL 57 0.457 9.931 9.931 54 H GLU 58 H GLU 58 3.847 6.713 6.713 55 HA GLU 58 HA GLU 58 6.372 8.131 8.131 56 1HB GLU 58 2HB GLU 58 5.390 6.087 6.087 57 2HB GLU 58 1HB GLU 58 6.543 5.220 5.220 58 1HG GLU 58 2HG GLU 58 8.293 6.922 6.922 59 2HG GLU 58 1HG GLU 58 7.111 7.752 7.752 60 H ALA 59 H ALA 59 4.760 5.613 5.613 61 HA ALA 59 HA ALA 59 6.834 4.560 4.560 62 1HB ALA 59 2HB ALA 59 4.723 3.341 3.341 63 2HB ALA 59 1HB ALA 59 3.806 4.554 4.554 64 3HB ALA 59 3HB ALA 59 4.942 3.537 3.537 65 H ILE 60 H ILE 60 4.464 7.134 7.134 66 HA ILE 60 HA ILE 60 5.458 7.511 7.511 67 HB ILE 60 HB ILE 60 4.005 9.645 9.645 68 1HG1 ILE 60 2HG1 ILE 60 2.451 8.561 8.561 69 2HG1 ILE 60 1HG1 ILE 60 3.932 9.395 9.395 70 1HG2 ILE 60 3HG2 ILE 60 3.253 7.542 7.542 71 2HG2 ILE 60 2HG2 ILE 60 2.682 6.948 6.948 72 3HG2 ILE 60 1HG2 ILE 60 1.897 8.325 8.325 73 1HD1 ILE 60 1HD1 ILE 60 1.756 10.571 10.571 74 2HD1 ILE 60 3HD1 ILE 60 2.078 10.993 10.993 75 3HD1 ILE 60 2HD1 ILE 60 3.264 11.365 11.365 76 H ILE 61 H ILE 61 5.849 8.744 8.744 77 HA ILE 61 HA ILE 61 7.265 11.084 11.084 78 HB ILE 61 HB ILE 61 6.859 9.359 9.359 79 1HG1 ILE 61 2HG1 ILE 61 6.960 12.372 12.372 80 2HG1 ILE 61 1HG1 ILE 61 5.517 11.384 11.384 81 1HG2 ILE 61 1HG2 ILE 61 9.373 10.977 10.977 82 2HG2 ILE 61 3HG2 ILE 61 8.563 10.229 10.229 83 3HG2 ILE 61 2HG2 ILE 61 9.182 9.231 9.231 84 1HD1 ILE 61 2HD1 ILE 61 5.808 10.582 10.582 85 2HD1 ILE 61 1HD1 ILE 61 7.197 11.643 11.643 86 3HD1 ILE 61 3HD1 ILE 61 5.614 12.327 12.327 87 H ARG 62 H ARG 62 8.137 7.779 7.779 88 HA ARG 62 HA ARG 62 11.005 8.139 8.139 89 1HB ARG 62 2HB ARG 62 9.339 5.810 5.810 90 2HB ARG 62 1HB ARG 62 11.082 5.767 5.767 91 1HG ARG 62 2HG ARG 62 10.179 6.604 6.604 92 2HG ARG 62 1HG ARG 62 9.029 5.381 5.381 93 1HD ARG 62 2HD ARG 62 12.010 4.957 4.957 94 2HD ARG 62 1HD ARG 62 10.934 4.396 4.396 95 HE ARG 62 HE ARG 62 9.732 3.312 3.312 96 1HH1 ARG 62 2HH1 ARG 62 13.045 3.489 3.489 97 2HH1 ARG 62 1HH1 ARG 62 13.488 1.983 1.983 98 1HH2 ARG 62 1HH2 ARG 62 10.251 1.322 1.322 99 2HH2 ARG 62 2HH2 ARG 62 11.869 0.732 0.732 100 H ILE 63 H ILE 63 8.924 7.394 7.394 101 HA ILE 63 HA ILE 63 11.089 7.720 7.720 102 HB ILE 63 HB ILE 63 9.050 7.766 7.766 103 1HG1 ILE 63 2HG1 ILE 63 7.034 6.533 6.533 104 2HG1 ILE 63 1HG1 ILE 63 7.558 6.876 6.876 105 1HG2 ILE 63 3HG2 ILE 63 9.650 5.369 5.369 106 2HG2 ILE 63 2HG2 ILE 63 8.886 5.282 5.282 107 3HG2 ILE 63 1HG2 ILE 63 10.538 5.845 5.845 108 1HD1 ILE 63 1HD1 ILE 63 7.421 9.325 9.325 109 2HD1 ILE 63 3HD1 ILE 63 6.843 8.914 8.914 110 3HD1 ILE 63 2HD1 ILE 63 5.896 8.509 8.509 111 H LEU 64 H LEU 64 8.772 9.982 9.982 112 HA LEU 64 HA LEU 64 9.302 11.991 11.991 113 1HB LEU 64 2HB LEU 64 7.174 11.779 11.779 114 2HB LEU 64 1HB LEU 64 8.068 11.825 11.825 115 HG LEU 64 HG LEU 64 8.681 14.031 14.031 116 1HD1 LEU 64 2HD1 LEU 64 7.178 13.885 13.885 117 2HD1 LEU 64 1HD1 LEU 64 7.809 15.379 15.379 118 3HD1 LEU 64 3HD1 LEU 64 8.910 14.118 14.118 119 1HD2 LEU 64 2HD2 LEU 64 5.714 13.610 13.610 120 2HD2 LEU 64 1HD2 LEU 64 6.469 13.630 13.630 121 3HD2 LEU 64 3HD2 LEU 64 6.388 15.105 15.105 122 H GLN 65 H GLN 65 10.714 10.974 10.974 123 HA GLN 65 HA GLN 65 12.395 13.394 13.394 124 1HB GLN 65 2HB GLN 65 12.100 10.900 10.900 125 2HB GLN 65 1HB GLN 65 13.627 11.747 11.747 126 1HG GLN 65 2HG GLN 65 12.242 12.655 12.655 127 2HG GLN 65 1HG GLN 65 12.373 13.885 13.885 128 1HE2 GLN 65 2HE2 GLN 65 8.834 13.369 13.369 129 2HE2 GLN 65 1HE2 GLN 65 10.306 13.334 13.334 130 H GLN 66 H GLN 66 12.714 9.969 9.969 131 HA GLN 66 HA GLN 66 15.453 10.019 10.019 132 1HB GLN 66 2HB GLN 66 14.985 7.850 7.850 133 2HB GLN 66 1HB GLN 66 13.407 8.201 8.201 134 1HG GLN 66 2HG GLN 66 12.587 8.754 8.754 135 2HG GLN 66 1HG GLN 66 14.156 8.357 8.357 136 1HE2 GLN 66 2HE2 GLN 66 12.608 5.201 5.201 137 2HE2 GLN 66 1HE2 GLN 66 12.946 6.635 6.635 138 H LEU 67 H LEU 67 12.699 11.011 11.011 139 HA LEU 67 HA LEU 67 14.392 11.587 11.587 140 1HB LEU 67 2HB LEU 67 11.467 12.324 12.324 141 2HB LEU 67 1HB LEU 67 12.248 12.461 12.461 142 HG LEU 67 HG LEU 67 11.952 9.865 9.865 143 1HD1 LEU 67 1HD1 LEU 67 10.356 10.916 10.916 144 2HD1 LEU 67 3HD1 LEU 67 10.188 9.312 9.312 145 3HD1 LEU 67 2HD1 LEU 67 9.749 10.719 10.719 146 1HD2 LEU 67 2HD2 LEU 67 12.828 10.376 10.376 147 2HD2 LEU 67 1HD2 LEU 67 13.865 9.814 9.814 148 3HD2 LEU 67 3HD2 LEU 67 12.577 8.790 8.790 149 H LEU 68 H LEU 68 12.812 13.408 13.408 150 HA LEU 68 HA LEU 68 13.519 15.958 15.958 151 1HB LEU 68 2HB LEU 68 11.755 15.749 15.749 152 2HB LEU 68 1HB LEU 68 12.845 14.872 14.872 153 HG LEU 68 HG LEU 68 14.238 16.747 16.747 154 1HD1 LEU 68 2HD1 LEU 68 12.146 18.313 18.313 155 2HD1 LEU 68 1HD1 LEU 68 13.480 19.066 19.066 156 3HD1 LEU 68 3HD1 LEU 68 13.811 18.016 18.016 157 1HD2 LEU 68 1HD2 LEU 68 11.318 17.345 17.345 158 2HD2 LEU 68 3HD2 LEU 68 12.461 16.450 16.450 159 3HD2 LEU 68 2HD2 LEU 68 12.682 18.172 18.172 160 H PHE 69 H PHE 69 15.299 13.321 13.321 161 HA PHE 69 HA PHE 69 17.397 14.973 14.973 162 1HB PHE 69 2HB PHE 69 17.447 12.120 12.120 163 2HB PHE 69 1HB PHE 69 18.819 12.847 12.847 164 HD1 PHE 69 HD2 PHE 69 16.485 14.254 14.254 165 HD2 PHE 69 HD1 PHE 69 17.769 10.341 10.341 166 HE1 PHE 69 HE2 PHE 69 15.660 13.369 13.369 167 HE2 PHE 69 HE1 PHE 69 16.931 9.466 9.466 168 HZ PHE 69 HZ PHE 69 15.873 10.970 10.970 169 H ILE 70 H ILE 70 16.578 13.888 13.888 170 HA ILE 70 HA ILE 70 19.080 14.165 14.165 171 HB ILE 70 HB ILE 70 16.243 14.776 14.776 172 1HG1 ILE 70 2HG1 ILE 70 17.837 12.168 12.168 173 2HG1 ILE 70 1HG1 ILE 70 16.900 12.428 12.428 174 1HG2 ILE 70 1HG2 ILE 70 18.056 15.525 15.525 175 2HG2 ILE 70 3HG2 ILE 70 18.754 13.918 13.918 176 3HG2 ILE 70 2HG2 ILE 70 17.159 14.170 14.170 177 1HD1 ILE 70 3HD1 ILE 70 14.878 12.789 12.789 178 2HD1 ILE 70 2HD1 ILE 70 15.794 12.405 12.405 179 3HD1 ILE 70 1HD1 ILE 70 15.580 11.191 11.191 180 H HIS 71 H HIS 71 16.727 16.629 16.629 181 HA HIS 71 HA HIS 71 17.894 18.837 18.837 182 1HB HIS 71 2HB HIS 71 15.916 19.617 19.617 183 2HB HIS 71 1HB HIS 71 15.899 18.350 18.350 184 HD1 HIS 71 HD1 HIS 71 15.962 21.874 21.874 185 HD2 HIS 71 HD2 HIS 71 17.929 18.934 18.934 186 HE1 HIS 71 HE1 HIS 71 16.833 22.884 22.884 187 H PHE 72 H PHE 72 18.799 17.247 17.247 188 HA PHE 72 HA PHE 72 20.831 19.254 19.254 189 1HB PHE 72 2HB PHE 72 19.497 17.912 17.912 190 2HB PHE 72 1HB PHE 72 20.324 16.477 16.477 191 HD1 PHE 72 HD1 PHE 72 22.750 16.178 16.178 192 HD2 PHE 72 HD2 PHE 72 20.676 19.583 19.583 193 HE1 PHE 72 HE1 PHE 72 24.613 16.644 16.644 194 HE2 PHE 72 HE2 PHE 72 22.555 20.052 20.052 195 HZ PHE 72 HZ PHE 72 24.530 18.586 18.586 196 H ARG 73 H ARG 73 20.629 16.541 16.541 197 HA ARG 73 HA ARG 73 23.581 16.133 16.133 198 1HB ARG 73 2HB ARG 73 21.297 14.590 14.590 199 2HB ARG 73 1HB ARG 73 22.982 14.083 14.083 200 1HG ARG 73 2HG ARG 73 22.778 14.537 14.537 201 2HG ARG 73 1HG ARG 73 21.090 14.611 14.611 202 1HD ARG 73 2HD ARG 73 22.667 12.137 12.137 203 2HD ARG 73 1HD ARG 73 21.807 12.317 12.317 204 HE ARG 73 HE ARG 73 19.793 12.840 12.840 205 1HH1 ARG 73 1HH2 ARG 73 21.183 11.733 11.733 206 2HH1 ARG 73 2HH2 ARG 73 20.789 10.050 10.050 207 1HH2 ARG 73 2HH1 ARG 73 19.775 10.212 10.212 208 2HH2 ARG 73 1HH1 ARG 73 19.951 9.143 9.143 209 H ILE 74 H ILE 74 21.088 17.628 17.628 210 HA ILE 74 HA ILE 74 22.571 18.024 18.024 211 HB ILE 74 HB ILE 74 19.725 18.505 18.505 212 1HG1 ILE 74 2HG1 ILE 74 21.011 17.081 17.081 213 2HG1 ILE 74 1HG1 ILE 74 20.210 16.365 16.365 214 1HG2 ILE 74 2HG2 ILE 74 20.876 19.780 19.780 215 2HG2 ILE 74 1HG2 ILE 74 19.183 19.804 19.804 216 3HG2 ILE 74 3HG2 ILE 74 20.358 20.670 20.670 217 1HD1 ILE 74 1HD1 ILE 74 18.037 17.402 17.402 218 2HD1 ILE 74 3HD1 ILE 74 18.873 18.048 18.048 219 3HD1 ILE 74 2HD1 ILE 74 18.724 16.319 16.319 220 H GLY 75 H GLY 75 21.036 20.077 20.077 221 1HA GLY 75 2HA GLY 75 22.223 22.505 22.505 222 2HA GLY 75 1HA GLY 75 21.641 22.225 22.225 223 H CYS 76 H CYS 76 23.210 20.640 20.640 224 HA CYS 76 HA CYS 76 25.593 22.004 22.004 225 1HB CYS 76 2HB CYS 76 25.063 19.019 19.019 226 2HB CYS 76 1HB CYS 76 26.323 19.913 19.913 227 HG CYS 76 HG CYS 76 24.693 20.807 20.807 228 H ARG 77 H ARG 77 25.078 19.252 19.252 229 HA ARG 77 HA ARG 77 27.805 18.956 18.956 230 1HB ARG 77 2HB ARG 77 26.043 17.289 17.289 231 2HB ARG 77 1HB ARG 77 25.224 18.334 18.334 232 1HG ARG 77 2HG ARG 77 27.162 18.118 18.118 233 2HG ARG 77 1HG ARG 77 27.989 17.110 17.110 234 1HD ARG 77 2HD ARG 77 26.112 15.462 15.462 235 2HD ARG 77 1HD ARG 77 25.284 16.466 16.466 236 HE ARG 77 HE ARG 77 28.033 15.455 15.455 237 1HH1 ARG 77 1HH2 ARG 77 25.082 14.119 14.119 238 2HH1 ARG 77 2HH2 ARG 77 25.007 13.977 13.977 239 1HH2 ARG 77 2HH1 ARG 77 27.818 16.041 16.041 240 2HH2 ARG 77 1HH1 ARG 77 26.633 15.103 15.103 241 H HIS 78 H HIS 78 25.170 21.022 21.022 242 HA HIS 78 HA HIS 78 26.855 21.991 21.991 243 1HB HIS 78 2HB HIS 78 24.848 22.789 22.789 244 2HB HIS 78 1HB HIS 78 24.068 21.934 21.934 245 HD1 HIS 78 HD1 HIS 78 25.825 25.295 25.295 246 HD2 HIS 78 HD2 HIS 78 22.118 23.515 23.515 247 HE1 HIS 78 HE1 HIS 78 24.225 27.006 27.006 248 H SER 79 H SER 79 26.445 22.596 22.596 249 HA SER 79 HA SER 79 28.390 24.771 24.771 250 1HB SER 79 2HB SER 79 26.797 26.369 26.369 251 2HB SER 79 1HB SER 79 26.437 26.140 26.140 252 HG SER 79 HG SER 79 25.219 24.157 24.157 253 H ARG 80 H ARG 80 29.714 23.798 23.798 254 HA ARG 80 HA ARG 80 29.067 22.388 22.388 255 1HB ARG 80 2HB ARG 80 31.773 23.704 23.704 256 2HB ARG 80 1HB ARG 80 31.354 22.055 22.055 257 1HG ARG 80 2HG ARG 80 32.395 21.762 21.762 258 2HG ARG 80 1HG ARG 80 30.723 21.881 21.881 259 1HD ARG 80 2HD ARG 80 31.271 24.521 24.521 260 2HD ARG 80 1HD ARG 80 32.927 23.964 23.964 261 HE ARG 80 HE ARG 80 32.690 23.118 23.118 262 1HH1 ARG 80 1HH2 ARG 80 30.505 21.287 21.287 263 2HH1 ARG 80 2HH2 ARG 80 29.227 21.990 21.990 264 1HH2 ARG 80 2HH1 ARG 80 30.702 25.181 25.181 265 2HH2 ARG 80 1HH1 ARG 80 29.320 24.275 24.275 266 H ILE 81 H ILE 81 28.440 25.494 25.494 267 HA ILE 81 HA ILE 81 28.274 27.398 27.398 268 HB ILE 81 HB ILE 81 28.000 25.316 25.316 269 1HG1 ILE 81 2HG1 ILE 81 25.909 26.207 26.207 270 2HG1 ILE 81 1HG1 ILE 81 26.649 24.625 24.625 271 1HG2 ILE 81 2HG2 ILE 81 27.924 27.748 27.748 272 2HG2 ILE 81 1HG2 ILE 81 26.632 28.030 28.030 273 3HG2 ILE 81 3HG2 ILE 81 26.370 26.993 26.993 274 1HD1 ILE 81 1HD1 ILE 81 25.638 24.193 24.193 275 2HD1 ILE 81 3HD1 ILE 81 24.849 25.767 25.767 276 3HD1 ILE 81 2HD1 ILE 81 24.421 24.546 24.546 277 H GLY 82 H GLY 82 30.811 26.997 26.997 278 1HA GLY 82 2HA GLY 82 32.608 26.795 26.795 279 2HA GLY 82 1HA GLY 82 33.048 27.373 27.373 280 1HN NH2 83 1HT GLY 82 31.005 28.569 28.569 281 2HN NH2 83 2HT GLY 82 31.609 30.162 30.162
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