NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
2203 | 1bjc | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ASP 1 3H ASP 1 -11.488 -19.081 -19.081 2 2H ASP 1 2H ASP 1 -12.061 -20.017 -20.017 3 3H ASP 1 1H ASP 1 -10.544 -19.259 -19.259 4 HA ASP 1 HA ASP 1 -9.562 -21.016 -21.016 5 1HB ASP 1 2HB ASP 1 -12.397 -22.097 -22.097 6 2HB ASP 1 1HB ASP 1 -10.944 -23.069 -23.069 7 H ALA 2 H ALA 2 -8.688 -21.587 -21.587 8 HA ALA 2 HA ALA 2 -8.181 -21.554 -21.554 9 1HB ALA 2 2HB ALA 2 -10.333 -22.998 -22.998 10 2HB ALA 2 1HB ALA 2 -11.188 -21.575 -21.575 11 3HB ALA 2 3HB ALA 2 -9.911 -22.285 -22.285 12 H GLU 3 H GLU 3 -7.726 -19.250 -19.250 13 HA GLU 3 HA GLU 3 -9.305 -17.092 -17.092 14 1HB GLU 3 2HB GLU 3 -6.789 -17.274 -17.274 15 2HB GLU 3 1HB GLU 3 -7.213 -15.750 -15.750 16 1HG GLU 3 2HG GLU 3 -8.091 -15.978 -15.978 17 2HG GLU 3 1HG GLU 3 -9.331 -15.639 -15.639 18 H PHE 4 H PHE 4 -8.303 -18.975 -18.975 19 HA PHE 4 HA PHE 4 -7.052 -17.205 -17.205 20 1HB PHE 4 2HB PHE 4 -5.218 -19.070 -19.070 21 2HB PHE 4 1HB PHE 4 -4.974 -18.060 -18.060 22 HD1 PHE 4 HD1 PHE 4 -6.151 -21.388 -21.388 23 HD2 PHE 4 HD2 PHE 4 -5.212 -18.964 -18.964 24 HE1 PHE 4 HE1 PHE 4 -6.244 -23.363 -23.363 25 HE2 PHE 4 HE2 PHE 4 -5.305 -20.942 -20.942 26 HZ PHE 4 HZ PHE 4 -5.821 -23.146 -23.146 27 H ARG 5 H ARG 5 -9.334 -19.016 -19.016 28 HA ARG 5 HA ARG 5 -9.562 -21.041 -21.041 29 1HB ARG 5 2HB ARG 5 -10.825 -20.847 -20.847 30 2HB ARG 5 1HB ARG 5 -11.815 -19.615 -19.615 31 1HG ARG 5 2HG ARG 5 -12.380 -21.364 -21.364 32 2HG ARG 5 1HG ARG 5 -11.550 -22.542 -22.542 33 1HD ARG 5 2HD ARG 5 -13.984 -22.609 -22.609 34 2HD ARG 5 1HD ARG 5 -13.115 -22.002 -22.002 35 HE ARG 5 HE ARG 5 -14.099 -19.896 -19.896 36 1HH1 ARG 5 1HH2 ARG 5 -14.572 -21.893 -21.893 37 2HH1 ARG 5 2HH2 ARG 5 -15.668 -20.778 -20.778 38 1HH2 ARG 5 2HH1 ARG 5 -15.482 -18.483 -18.483 39 2HH2 ARG 5 1HH1 ARG 5 -16.196 -18.819 -18.819 40 H HIS 6 H HIS 6 -8.777 -19.642 -19.642 41 HA HIS 6 HA HIS 6 -10.760 -19.021 -19.021 42 1HB HIS 6 2HB HIS 6 -9.910 -16.422 -16.422 43 2HB HIS 6 1HB HIS 6 -11.324 -16.908 -16.908 44 HD1 HIS 6 HD1 HIS 6 -11.116 -16.714 -16.714 45 HD2 HIS 6 HD2 HIS 6 -7.549 -15.954 -15.954 46 HE1 HIS 6 HE1 HIS 6 -9.624 -15.808 -15.808 47 H ASP 7 H ASP 7 -7.534 -19.009 -19.009 48 HA ASP 7 HA ASP 7 -5.474 -19.204 -19.204 49 1HB ASP 7 2HB ASP 7 -6.943 -21.025 -21.025 50 2HB ASP 7 1HB ASP 7 -6.888 -19.933 -19.933 51 H SER 8 H SER 8 -6.429 -16.731 -16.731 52 HA SER 8 HA SER 8 -6.403 -15.226 -15.226 53 1HB SER 8 2HB SER 8 -7.460 -14.321 -14.321 54 2HB SER 8 1HB SER 8 -5.879 -14.267 -14.267 55 HG SER 8 HG SER 8 -6.962 -12.524 -12.524 56 H GLY 9 H GLY 9 -3.978 -16.142 -16.142 57 1HA GLY 9 2HA GLY 9 -1.640 -16.378 -16.378 58 2HA GLY 9 1HA GLY 9 -1.790 -15.478 -15.478 59 H TYR 10 H TYR 10 -2.861 -13.182 -13.182 60 HA TYR 10 HA TYR 10 -1.992 -11.898 -11.898 61 1HB TYR 10 2HB TYR 10 0.075 -12.231 -12.231 62 2HB TYR 10 1HB TYR 10 -0.450 -10.584 -10.584 63 HD1 TYR 10 HD1 TYR 10 -1.170 -10.240 -10.240 64 HD2 TYR 10 HD2 TYR 10 2.257 -11.529 -11.529 65 HE1 TYR 10 HE1 TYR 10 0.259 -9.541 -9.541 66 HE2 TYR 10 HE2 TYR 10 3.685 -10.822 -10.822 67 HH TYR 10 HH TYR 10 3.137 -8.824 -8.824 68 H GLU 11 H GLU 11 -2.304 -9.557 -9.557 69 HA GLU 11 HA GLU 11 -3.617 -8.219 -8.219 70 1HB GLU 11 2HB GLU 11 -5.567 -9.648 -9.648 71 2HB GLU 11 1HB GLU 11 -5.375 -9.367 -9.367 72 1HG GLU 11 2HG GLU 11 -7.227 -8.002 -8.002 73 2HG GLU 11 1HG GLU 11 -5.940 -6.947 -6.947 74 H VAL 12 H VAL 12 -2.506 -6.502 -6.502 75 HA VAL 12 HA VAL 12 -1.972 -5.456 -5.456 76 HB VAL 12 HB VAL 12 -1.384 -4.552 -4.552 77 1HG1 VAL 12 2HG1 VAL 12 -0.440 -3.288 -3.288 78 2HG1 VAL 12 1HG1 VAL 12 0.191 -2.838 -2.838 79 3HG1 VAL 12 3HG1 VAL 12 -1.481 -2.515 -2.515 80 1HG2 VAL 12 3HG2 VAL 12 -0.136 -6.544 -6.544 81 2HG2 VAL 12 2HG2 VAL 12 0.967 -5.192 -5.192 82 3HG2 VAL 12 1HG2 VAL 12 0.412 -5.695 -5.695 83 H HIS 13 H HIS 13 -3.773 -4.623 -4.623 84 HA HIS 13 HA HIS 13 -5.519 -3.183 -3.183 85 1HB HIS 13 2HB HIS 13 -6.185 -4.713 -4.713 86 2HB HIS 13 1HB HIS 13 -6.648 -3.089 -3.089 87 HD1 HIS 13 HD1 HIS 13 -7.025 -4.963 -4.963 88 HD2 HIS 13 HD2 HIS 13 -9.285 -2.785 -2.785 89 HE1 HIS 13 HE1 HIS 13 -9.289 -4.862 -4.862 90 H HIS 14 H HIS 14 -3.037 -2.023 -2.023 91 HA HIS 14 HA HIS 14 -3.962 0.690 0.690 92 1HB HIS 14 2HB HIS 14 -3.643 -0.440 -0.440 93 2HB HIS 14 1HB HIS 14 -1.926 -0.422 -0.422 94 HD1 HIS 14 HD1 HIS 14 -2.369 1.259 1.259 95 HD2 HIS 14 HD2 HIS 14 -3.189 2.819 2.819 96 HE1 HIS 14 HE1 HIS 14 -2.362 3.710 3.710 97 H GLN 15 H GLN 15 -2.987 1.643 1.643 98 HA GLN 15 HA GLN 15 -0.350 0.823 0.823 99 1HB GLN 15 2HB GLN 15 -2.296 3.010 3.010 100 2HB GLN 15 1HB GLN 15 -0.823 2.602 2.602 101 1HG GLN 15 2HG GLN 15 -1.639 0.278 0.278 102 2HG GLN 15 1HG GLN 15 -3.109 0.649 0.649 103 1HE2 GLN 15 2HE2 GLN 15 -4.517 2.637 2.637 104 2HE2 GLN 15 1HE2 GLN 15 -4.502 2.437 2.437 105 H PHE 16 H PHE 16 0.007 1.526 1.526 106 HA PHE 16 HA PHE 16 1.554 4.062 4.062 107 1HB PHE 16 2HB PHE 16 -0.465 4.519 4.519 108 2HB PHE 16 1HB PHE 16 -0.267 2.990 2.990 109 HD1 PHE 16 HD2 PHE 16 1.246 6.352 6.352 110 HD2 PHE 16 HD1 PHE 16 1.257 2.788 2.788 111 HE1 PHE 16 HE2 PHE 16 2.684 7.442 7.442 112 HE2 PHE 16 HE1 PHE 16 2.694 3.883 3.883 113 HZ PHE 16 HZ PHE 16 3.411 6.211 6.211 114 H LEU 17 H LEU 17 0.809 1.057 1.057 115 HA LEU 17 HA LEU 17 3.403 0.680 0.680 116 1HB LEU 17 2HB LEU 17 1.032 -1.167 -1.167 117 2HB LEU 17 1HB LEU 17 2.511 -1.777 -1.777 118 HG LEU 17 HG LEU 17 2.083 0.442 0.442 119 1HD1 LEU 17 3HD1 LEU 17 -0.129 0.828 0.828 120 2HD1 LEU 17 2HD1 LEU 17 -0.691 -0.698 -0.698 121 3HD1 LEU 17 1HD1 LEU 17 -0.270 0.629 0.629 122 1HD2 LEU 17 2HD2 LEU 17 0.934 -2.353 -2.353 123 2HD2 LEU 17 1HD2 LEU 17 2.565 -1.838 -1.838 124 3HD2 LEU 17 3HD2 LEU 17 1.197 -1.164 -1.164 125 H VAL 18 H VAL 18 1.679 -0.518 -0.518 126 HA VAL 18 HA VAL 18 3.866 -2.029 -2.029 127 HB VAL 18 HB VAL 18 1.181 -1.047 -1.047 128 1HG1 VAL 18 3HG1 VAL 18 3.369 -1.937 -1.937 129 2HG1 VAL 18 2HG1 VAL 18 1.665 -2.135 -2.135 130 3HG1 VAL 18 1HG1 VAL 18 2.316 -0.530 -0.530 131 1HG2 VAL 18 2HG2 VAL 18 1.856 -3.265 -3.265 132 2HG2 VAL 18 1HG2 VAL 18 0.775 -3.399 -3.399 133 3HG2 VAL 18 3HG2 VAL 18 2.492 -3.762 -3.762 134 H PHE 19 H PHE 19 2.754 1.237 1.237 135 HA PHE 19 HA PHE 19 4.435 2.119 2.119 136 1HB PHE 19 2HB PHE 19 2.565 3.413 3.413 137 2HB PHE 19 1HB PHE 19 3.873 3.902 3.902 138 HD1 PHE 19 HD2 PHE 19 5.861 5.143 5.143 139 HD2 PHE 19 HD1 PHE 19 2.323 4.392 4.392 140 HE1 PHE 19 HE2 PHE 19 6.522 6.867 6.867 141 HE2 PHE 19 HE1 PHE 19 2.991 6.120 6.120 142 HZ PHE 19 HZ PHE 19 5.090 7.360 7.360 143 H PHE 20 H PHE 20 5.021 1.797 1.797 144 HA PHE 20 HA PHE 20 7.655 2.884 2.884 145 1HB PHE 20 2HB PHE 20 5.899 2.479 2.479 146 2HB PHE 20 1HB PHE 20 6.513 0.840 0.840 147 HD1 PHE 20 HD1 PHE 20 7.913 4.338 4.338 148 HD2 PHE 20 HD2 PHE 20 8.189 0.413 0.413 149 HE1 PHE 20 HE1 PHE 20 9.767 5.063 5.063 150 HE2 PHE 20 HE2 PHE 20 10.040 1.147 1.147 151 HZ PHE 20 HZ PHE 20 10.834 3.471 3.471 152 H ALA 21 H ALA 21 6.360 -0.385 -0.385 153 HA ALA 21 HA ALA 21 8.710 -1.849 -1.849 154 1HB ALA 21 3HB ALA 21 6.310 -2.659 -2.659 155 2HB ALA 21 2HB ALA 21 6.218 -2.506 -2.506 156 3HB ALA 21 1HB ALA 21 7.338 -3.658 -3.658 157 H GLU 22 H GLU 22 7.006 -0.731 -0.731 158 HA GLU 22 HA GLU 22 8.727 -1.743 -1.743 159 1HB GLU 22 2HB GLU 22 6.954 0.712 0.712 160 2HB GLU 22 1HB GLU 22 7.640 -0.047 -0.047 161 1HG GLU 22 2HG GLU 22 6.402 -2.058 -2.058 162 2HG GLU 22 1HG GLU 22 5.908 -1.633 -1.633 163 H ASP 23 H ASP 23 8.858 1.216 1.216 164 HA ASP 23 HA ASP 23 11.002 2.379 2.379 165 1HB ASP 23 2HB ASP 23 9.420 3.914 3.914 166 2HB ASP 23 1HB ASP 23 9.495 3.212 3.212 167 H VAL 24 H VAL 24 10.741 1.341 1.341 168 HA VAL 24 HA VAL 24 13.470 1.647 1.647 169 HB VAL 24 HB VAL 24 11.500 -0.179 -0.179 170 1HG1 VAL 24 3HG1 VAL 24 13.733 1.565 1.565 171 2HG1 VAL 24 2HG1 VAL 24 12.654 0.586 0.586 172 3HG1 VAL 24 1HG1 VAL 24 13.754 -0.186 -0.186 173 1HG2 VAL 24 1HG2 VAL 24 10.801 2.511 2.511 174 2HG2 VAL 24 3HG2 VAL 24 10.119 1.473 1.473 175 3HG2 VAL 24 2HG2 VAL 24 11.420 2.563 2.563 176 H GLY 25 H GLY 25 11.533 -1.200 -1.200 177 1HA GLY 25 2HA GLY 25 14.002 -2.864 -2.864 178 2HA GLY 25 1HA GLY 25 12.373 -3.477 -3.477 179 H SER 26 H SER 26 14.338 -4.165 -4.165 180 HA SER 26 HA SER 26 13.261 -3.178 -3.178 181 1HB SER 26 2HB SER 26 15.486 -5.185 -5.185 182 2HB SER 26 1HB SER 26 15.112 -4.575 -4.575 183 HG SER 26 HG SER 26 16.142 -2.842 -2.842 184 H ASN 27 H ASN 27 11.523 -4.662 -4.662 185 HA ASN 27 HA ASN 27 11.143 -7.372 -7.372 186 1HB ASN 27 2HB ASN 27 8.798 -7.022 -7.022 187 2HB ASN 27 1HB ASN 27 9.995 -6.337 -6.337 188 1HD2 ASN 27 2HD2 ASN 27 7.124 -3.930 -3.930 189 2HD2 ASN 27 1HD2 ASN 27 7.034 -5.616 -5.616 190 H LYS 28 H LYS 28 10.088 -4.434 -4.434 191 HA LYS 28 HA LYS 28 9.650 -5.683 -5.683 192 1HB LYS 28 2HB LYS 28 7.252 -5.107 -5.107 193 2HB LYS 28 1HB LYS 28 7.492 -6.190 -6.190 194 1HG LYS 28 2HG LYS 28 7.738 -3.903 -3.903 195 2HG LYS 28 1HG LYS 28 6.882 -3.230 -3.230 196 1HD LYS 28 2HD LYS 28 5.795 -5.725 -5.725 197 2HD LYS 28 1HD LYS 28 5.591 -4.185 -4.185 198 1HE LYS 28 2HE LYS 28 4.812 -3.601 -3.601 199 2HE LYS 28 1HE LYS 28 4.207 -5.228 -5.228 200 1HZ LYS 28 3HZ LYS 28 3.668 -3.732 -3.732 201 2HZ LYS 28 2HZ LYS 28 3.177 -2.824 -2.824 202 3HZ LYS 28 1HZ LYS 28 2.574 -4.394 -4.394 Start of MODEL 2 1 1H ASP 1 2H ASP 1 -21.156 -10.273 -10.273 2 2H ASP 1 1H ASP 1 -21.185 -9.037 -9.037 3 3H ASP 1 3H ASP 1 -22.491 -10.115 -10.115 4 HA ASP 1 HA ASP 1 -23.487 -8.815 -8.815 5 1HB ASP 1 2HB ASP 1 -22.427 -6.941 -6.941 6 2HB ASP 1 1HB ASP 1 -20.956 -7.121 -7.121 7 H ALA 2 H ALA 2 -20.270 -8.123 -8.123 8 HA ALA 2 HA ALA 2 -20.313 -10.006 -10.006 9 1HB ALA 2 2HB ALA 2 -21.312 -7.198 -7.198 10 2HB ALA 2 1HB ALA 2 -20.331 -7.935 -7.935 11 3HB ALA 2 3HB ALA 2 -21.830 -8.695 -8.695 12 H GLU 3 H GLU 3 -18.374 -10.161 -10.161 13 HA GLU 3 HA GLU 3 -16.157 -8.536 -8.536 14 1HB GLU 3 2HB GLU 3 -14.710 -10.389 -10.389 15 2HB GLU 3 1HB GLU 3 -16.001 -11.006 -11.006 16 1HG GLU 3 2HG GLU 3 -17.324 -11.490 -11.490 17 2HG GLU 3 1HG GLU 3 -15.866 -11.093 -11.093 18 H PHE 4 H PHE 4 -17.939 -7.495 -7.495 19 HA PHE 4 HA PHE 4 -16.009 -6.494 -6.494 20 1HB PHE 4 2HB PHE 4 -17.869 -6.966 -6.966 21 2HB PHE 4 1HB PHE 4 -16.815 -8.282 -8.282 22 HD1 PHE 4 HD1 PHE 4 -17.640 -10.088 -10.088 23 HD2 PHE 4 HD2 PHE 4 -20.264 -7.021 -7.021 24 HE1 PHE 4 HE1 PHE 4 -19.570 -11.447 -11.447 25 HE2 PHE 4 HE2 PHE 4 -22.191 -8.383 -8.383 26 HZ PHE 4 HZ PHE 4 -21.852 -10.598 -10.598 27 H ARG 5 H ARG 5 -16.608 -5.022 -5.022 28 HA ARG 5 HA ARG 5 -18.248 -2.887 -2.887 29 1HB ARG 5 2HB ARG 5 -19.753 -2.825 -2.825 30 2HB ARG 5 1HB ARG 5 -20.088 -4.146 -4.146 31 1HG ARG 5 2HG ARG 5 -19.803 -5.587 -5.587 32 2HG ARG 5 1HG ARG 5 -18.100 -5.204 -5.204 33 1HD ARG 5 2HD ARG 5 -18.435 -3.432 -3.432 34 2HD ARG 5 1HD ARG 5 -20.186 -3.646 -3.646 35 HE ARG 5 HE ARG 5 -19.232 -6.169 -6.169 36 1HH1 ARG 5 1HH2 ARG 5 -18.857 -3.013 -3.013 37 2HH1 ARG 5 2HH2 ARG 5 -18.651 -3.601 -3.601 38 1HH2 ARG 5 2HH1 ARG 5 -18.968 -6.947 -6.947 39 2HH2 ARG 5 1HH1 ARG 5 -18.712 -5.873 -5.873 40 H HIS 6 H HIS 6 -15.566 -3.411 -3.411 41 HA HIS 6 HA HIS 6 -13.751 -2.520 -2.520 42 1HB HIS 6 2HB HIS 6 -14.662 -0.481 -0.481 43 2HB HIS 6 1HB HIS 6 -15.687 -0.151 -0.151 44 HD1 HIS 6 HD1 HIS 6 -11.987 -0.877 -0.877 45 HD2 HIS 6 HD2 HIS 6 -14.521 1.849 1.849 46 HE1 HIS 6 HE1 HIS 6 -10.572 0.700 0.700 47 H ASP 7 H ASP 7 -16.049 -3.822 -3.822 48 HA ASP 7 HA ASP 7 -16.606 -4.283 -4.283 49 1HB ASP 7 2HB ASP 7 -13.766 -3.327 -3.327 50 2HB ASP 7 1HB ASP 7 -14.695 -4.522 -4.522 51 H SER 8 H SER 8 -17.201 -1.678 -1.678 52 HA SER 8 HA SER 8 -18.026 0.361 0.361 53 1HB SER 8 2HB SER 8 -18.229 -1.188 -1.188 54 2HB SER 8 1HB SER 8 -18.984 0.386 0.386 55 HG SER 8 HG SER 8 -19.425 -1.221 -1.221 56 H GLY 9 H GLY 9 -15.058 -0.300 -0.300 57 1HA GLY 9 2HA GLY 9 -13.216 1.062 1.062 58 2HA GLY 9 1HA GLY 9 -14.314 2.306 2.306 59 H TYR 10 H TYR 10 -12.519 -0.547 -0.547 60 HA TYR 10 HA TYR 10 -13.323 -0.852 -0.852 61 1HB TYR 10 2HB TYR 10 -11.649 -2.516 -2.516 62 2HB TYR 10 1HB TYR 10 -12.024 -2.483 -2.483 63 HD1 TYR 10 HD1 TYR 10 -10.536 -0.329 -0.329 64 HD2 TYR 10 HD2 TYR 10 -9.374 -2.834 -2.834 65 HE1 TYR 10 HE1 TYR 10 -8.186 0.116 0.116 66 HE2 TYR 10 HE2 TYR 10 -7.025 -2.385 -2.385 67 HH TYR 10 HH TYR 10 -5.804 -0.206 -0.206 68 H GLU 11 H GLU 11 -11.241 -0.825 -0.825 69 HA GLU 11 HA GLU 11 -9.485 1.416 1.416 70 1HB GLU 11 2HB GLU 11 -11.469 2.857 2.857 71 2HB GLU 11 1HB GLU 11 -12.142 1.780 1.780 72 1HG GLU 11 2HG GLU 11 -10.381 2.388 2.388 73 2HG GLU 11 1HG GLU 11 -9.509 3.288 3.288 74 H VAL 12 H VAL 12 -7.961 0.515 0.515 75 HA VAL 12 HA VAL 12 -8.220 -1.572 -1.572 76 HB VAL 12 HB VAL 12 -5.929 0.142 0.142 77 1HG1 VAL 12 3HG1 VAL 12 -6.013 -2.508 -2.508 78 2HG1 VAL 12 2HG1 VAL 12 -4.533 -1.871 -1.871 79 3HG1 VAL 12 1HG1 VAL 12 -5.344 -0.990 -0.990 80 1HG2 VAL 12 3HG2 VAL 12 -7.022 -2.495 -2.495 81 2HG2 VAL 12 2HG2 VAL 12 -6.761 -1.003 -1.003 82 3HG2 VAL 12 1HG2 VAL 12 -5.388 -1.969 -1.969 83 H HIS 13 H HIS 13 -7.695 1.819 1.819 84 HA HIS 13 HA HIS 13 -7.863 3.492 3.492 85 1HB HIS 13 2HB HIS 13 -9.749 1.647 1.647 86 2HB HIS 13 1HB HIS 13 -8.773 1.776 1.776 87 HD1 HIS 13 HD1 HIS 13 -11.278 3.574 3.574 88 HD2 HIS 13 HD2 HIS 13 -8.512 4.562 4.562 89 HE1 HIS 13 HE1 HIS 13 -11.945 5.780 5.780 90 H HIS 14 H HIS 14 -5.985 0.723 0.723 91 HA HIS 14 HA HIS 14 -4.119 2.383 2.383 92 1HB HIS 14 2HB HIS 14 -5.268 -0.246 -0.246 93 2HB HIS 14 1HB HIS 14 -3.962 0.657 0.657 94 HD1 HIS 14 HD1 HIS 14 -7.608 0.703 0.703 95 HD2 HIS 14 HD2 HIS 14 -4.770 3.147 3.147 96 HE1 HIS 14 HE1 HIS 14 -8.819 2.367 2.367 97 H GLN 15 H GLN 15 -2.727 2.222 2.222 98 HA GLN 15 HA GLN 15 -1.372 -0.389 -0.389 99 1HB GLN 15 2HB GLN 15 -1.286 -0.031 -0.031 100 2HB GLN 15 1HB GLN 15 -2.946 -0.067 -0.067 101 1HG GLN 15 2HG GLN 15 -2.904 1.813 1.813 102 2HG GLN 15 1HG GLN 15 -2.794 2.543 2.543 103 1HE2 GLN 15 2HE2 GLN 15 0.637 2.414 2.414 104 2HE2 GLN 15 1HE2 GLN 15 -0.496 1.158 1.158 105 H PHE 16 H PHE 16 -1.057 2.398 2.398 106 HA PHE 16 HA PHE 16 1.252 3.590 3.590 107 1HB PHE 16 2HB PHE 16 1.533 4.782 4.782 108 2HB PHE 16 1HB PHE 16 -0.117 4.851 4.851 109 HD1 PHE 16 HD1 PHE 16 -1.884 3.374 3.374 110 HD2 PHE 16 HD2 PHE 16 2.056 3.634 3.634 111 HE1 PHE 16 HE1 PHE 16 -2.671 2.380 2.380 112 HE2 PHE 16 HE2 PHE 16 1.258 2.641 2.641 113 HZ PHE 16 HZ PHE 16 -1.105 2.012 2.012 114 H LEU 17 H LEU 17 0.837 0.890 0.890 115 HA LEU 17 HA LEU 17 3.457 0.653 0.653 116 1HB LEU 17 2HB LEU 17 1.529 -1.615 -1.615 117 2HB LEU 17 1HB LEU 17 2.789 -1.645 -1.645 118 HG LEU 17 HG LEU 17 1.267 0.568 0.568 119 1HD1 LEU 17 1HD1 LEU 17 -0.625 -1.581 -1.581 120 2HD1 LEU 17 3HD1 LEU 17 -1.111 -0.289 -0.289 121 3HD1 LEU 17 2HD1 LEU 17 -0.554 0.089 0.089 122 1HD2 LEU 17 3HD2 LEU 17 0.939 -2.322 -2.322 123 2HD2 LEU 17 2HD2 LEU 17 2.151 -1.195 -1.195 124 3HD2 LEU 17 1HD2 LEU 17 0.452 -0.904 -0.904 125 H VAL 18 H VAL 18 1.795 -0.572 -0.572 126 HA VAL 18 HA VAL 18 4.006 -2.011 -2.011 127 HB VAL 18 HB VAL 18 1.349 -1.002 -1.002 128 1HG1 VAL 18 2HG1 VAL 18 3.003 -1.300 -1.300 129 2HG1 VAL 18 1HG1 VAL 18 3.251 -2.960 -2.960 130 3HG1 VAL 18 3HG1 VAL 18 1.679 -2.447 -2.447 131 1HG2 VAL 18 1HG2 VAL 18 2.404 -3.712 -3.712 132 2HG2 VAL 18 3HG2 VAL 18 1.248 -2.718 -2.718 133 3HG2 VAL 18 2HG2 VAL 18 0.799 -3.441 -3.441 134 H PHE 19 H PHE 19 2.558 1.093 1.093 135 HA PHE 19 HA PHE 19 4.142 2.056 2.056 136 1HB PHE 19 2HB PHE 19 2.111 3.153 3.153 137 2HB PHE 19 1HB PHE 19 3.341 3.856 3.856 138 HD1 PHE 19 HD2 PHE 19 4.944 5.507 5.507 139 HD2 PHE 19 HD1 PHE 19 1.919 3.818 3.818 140 HE1 PHE 19 HE2 PHE 19 5.348 7.246 7.246 141 HE2 PHE 19 HE1 PHE 19 2.328 5.560 5.560 142 HZ PHE 19 HZ PHE 19 4.042 7.277 7.277 143 H PHE 20 H PHE 20 4.895 1.675 1.675 144 HA PHE 20 HA PHE 20 7.408 3.143 3.143 145 1HB PHE 20 2HB PHE 20 5.969 3.095 3.095 146 2HB PHE 20 1HB PHE 20 6.196 1.363 1.363 147 HD1 PHE 20 HD2 PHE 20 8.513 4.295 4.295 148 HD2 PHE 20 HD1 PHE 20 7.672 0.783 0.783 149 HE1 PHE 20 HE2 PHE 20 10.541 4.655 4.655 150 HE2 PHE 20 HE1 PHE 20 9.703 1.156 1.156 151 HZ PHE 20 HZ PHE 20 11.145 3.091 3.091 152 H ALA 21 H ALA 21 6.343 -0.201 -0.201 153 HA ALA 21 HA ALA 21 8.750 -1.542 -1.542 154 1HB ALA 21 2HB ALA 21 6.492 -2.596 -2.596 155 2HB ALA 21 1HB ALA 21 6.361 -2.453 -2.453 156 3HB ALA 21 3HB ALA 21 7.600 -3.480 -3.480 157 H GLU 22 H GLU 22 7.109 -0.636 -0.636 158 HA GLU 22 HA GLU 22 8.929 -1.740 -1.740 159 1HB GLU 22 2HB GLU 22 6.827 0.396 0.396 160 2HB GLU 22 1HB GLU 22 7.975 0.436 0.436 161 1HG GLU 22 2HG GLU 22 5.835 -0.985 -0.985 162 2HG GLU 22 1HG GLU 22 7.363 -1.724 -1.724 163 H ASP 23 H ASP 23 8.999 1.304 1.304 164 HA ASP 23 HA ASP 23 11.288 2.351 2.351 165 1HB ASP 23 2HB ASP 23 10.405 4.255 4.255 166 2HB ASP 23 1HB ASP 23 9.294 3.315 3.315 167 H VAL 24 H VAL 24 10.740 0.983 0.983 168 HA VAL 24 HA VAL 24 13.300 1.068 1.068 169 HB VAL 24 HB VAL 24 11.417 -1.244 -1.244 170 1HG1 VAL 24 1HG1 VAL 24 13.582 -1.395 -1.395 171 2HG1 VAL 24 3HG1 VAL 24 13.288 0.174 0.174 172 3HG1 VAL 24 2HG1 VAL 24 12.269 -1.196 -1.196 173 1HG2 VAL 24 1HG2 VAL 24 10.715 1.524 1.524 174 2HG2 VAL 24 3HG2 VAL 24 9.779 0.091 0.091 175 3HG2 VAL 24 2HG2 VAL 24 10.889 0.735 0.735 176 H GLY 25 H GLY 25 11.798 -1.557 -1.557 177 1HA GLY 25 2HA GLY 25 13.994 -2.273 -2.273 178 2HA GLY 25 1HA GLY 25 14.060 -3.282 -3.282 179 H SER 26 H SER 26 11.998 -2.272 -2.272 180 HA SER 26 HA SER 26 9.734 -3.818 -3.818 181 1HB SER 26 2HB SER 26 10.167 -2.195 -2.195 182 2HB SER 26 1HB SER 26 11.220 -3.405 -3.405 183 HG SER 26 HG SER 26 8.528 -3.289 -3.289 184 H ASN 27 H ASN 27 12.841 -4.888 -4.888 185 HA ASN 27 HA ASN 27 12.002 -7.739 -7.739 186 1HB ASN 27 2HB ASN 27 13.711 -6.594 -6.594 187 2HB ASN 27 1HB ASN 27 13.269 -8.286 -8.286 188 1HD2 ASN 27 2HD2 ASN 27 9.916 -7.817 -7.817 189 2HD2 ASN 27 1HD2 ASN 27 10.932 -8.829 -8.829 190 H LYS 28 H LYS 28 14.346 -5.256 -5.256 191 HA LYS 28 HA LYS 28 15.961 -6.786 -6.786 192 1HB LYS 28 2HB LYS 28 18.031 -5.780 -5.780 193 2HB LYS 28 1HB LYS 28 17.529 -7.446 -7.446 194 1HG LYS 28 2HG LYS 28 17.659 -6.827 -6.827 195 2HG LYS 28 1HG LYS 28 15.972 -7.068 -7.068 196 1HD LYS 28 2HD LYS 28 15.556 -4.672 -4.672 197 2HD LYS 28 1HD LYS 28 17.273 -4.307 -4.307 198 1HE LYS 28 2HE LYS 28 15.936 -5.754 -5.754 199 2HE LYS 28 1HE LYS 28 16.123 -4.008 -4.008 200 1HZ LYS 28 1HZ LYS 28 18.583 -5.167 -5.167 201 2HZ LYS 28 3HZ LYS 28 17.993 -5.921 -5.921 202 3HZ LYS 28 2HZ LYS 28 18.168 -4.233 -4.233 Start of MODEL 3 1 1H ASP 1 2H ASP 1 -18.905 -1.084 -1.084 2 2H ASP 1 1H ASP 1 -17.921 -1.596 -1.596 3 3H ASP 1 3H ASP 1 -18.803 -0.152 -0.152 4 HA ASP 1 HA ASP 1 -17.147 0.999 0.999 5 1HB ASP 1 2HB ASP 1 -15.753 -1.695 -1.695 6 2HB ASP 1 1HB ASP 1 -14.964 -0.127 -0.127 7 H ALA 2 H ALA 2 -16.150 1.706 1.706 8 HA ALA 2 HA ALA 2 -16.702 0.225 0.225 9 1HB ALA 2 2HB ALA 2 -18.020 2.905 2.905 10 2HB ALA 2 1HB ALA 2 -17.926 2.199 2.199 11 3HB ALA 2 3HB ALA 2 -18.832 1.382 1.382 12 H GLU 3 H GLU 3 -15.632 0.818 0.818 13 HA GLU 3 HA GLU 3 -14.029 3.184 3.184 14 1HB GLU 3 2HB GLU 3 -11.822 1.709 1.709 15 2HB GLU 3 1HB GLU 3 -12.375 2.241 2.241 16 1HG GLU 3 2HG GLU 3 -11.697 -0.186 -0.186 17 2HG GLU 3 1HG GLU 3 -13.343 0.048 0.048 18 H PHE 4 H PHE 4 -16.034 1.484 1.484 19 HA PHE 4 HA PHE 4 -14.900 0.186 0.186 20 1HB PHE 4 2HB PHE 4 -17.829 0.785 0.785 21 2HB PHE 4 1HB PHE 4 -17.229 -0.391 -0.391 22 HD1 PHE 4 HD1 PHE 4 -15.988 -2.431 -2.431 23 HD2 PHE 4 HD2 PHE 4 -17.964 0.247 0.247 24 HE1 PHE 4 HE1 PHE 4 -15.931 -4.136 -4.136 25 HE2 PHE 4 HE2 PHE 4 -17.906 -1.461 -1.461 26 HZ PHE 4 HZ PHE 4 -16.890 -3.654 -3.654 27 H ARG 5 H ARG 5 -14.328 2.953 2.953 28 HA ARG 5 HA ARG 5 -15.938 4.436 4.436 29 1HB ARG 5 2HB ARG 5 -14.671 5.535 5.535 30 2HB ARG 5 1HB ARG 5 -13.161 4.983 4.983 31 1HG ARG 5 2HG ARG 5 -13.933 6.307 6.307 32 2HG ARG 5 1HG ARG 5 -15.097 7.062 7.062 33 1HD ARG 5 2HD ARG 5 -13.510 8.422 8.422 34 2HD ARG 5 1HD ARG 5 -12.390 7.095 7.095 35 HE ARG 5 HE ARG 5 -12.321 7.520 7.520 36 1HH1 ARG 5 2HH1 ARG 5 -11.800 9.401 9.401 37 2HH1 ARG 5 1HH1 ARG 5 -10.646 10.445 10.445 38 1HH2 ARG 5 1HH2 ARG 5 -10.862 8.822 8.822 39 2HH2 ARG 5 2HH2 ARG 5 -10.100 10.107 10.107 40 H HIS 6 H HIS 6 -15.826 2.726 2.726 41 HA HIS 6 HA HIS 6 -15.060 1.730 1.730 42 1HB HIS 6 2HB HIS 6 -15.107 4.283 4.283 43 2HB HIS 6 1HB HIS 6 -13.357 4.236 4.236 44 HD1 HIS 6 HD1 HIS 6 -15.894 2.192 2.192 45 HD2 HIS 6 HD2 HIS 6 -12.185 3.814 3.814 46 HE1 HIS 6 HE1 HIS 6 -15.215 1.641 1.641 47 H ASP 7 H ASP 7 -13.200 1.714 1.714 48 HA ASP 7 HA ASP 7 -11.260 0.703 0.703 49 1HB ASP 7 2HB ASP 7 -12.289 -1.015 -1.015 50 2HB ASP 7 1HB ASP 7 -10.885 -0.541 -0.541 51 H SER 8 H SER 8 -11.292 3.260 3.260 52 HA SER 8 HA SER 8 -8.982 3.606 3.606 53 1HB SER 8 2HB SER 8 -9.369 6.098 6.098 54 2HB SER 8 1HB SER 8 -10.825 5.279 5.279 55 HG SER 8 HG SER 8 -10.607 4.861 4.861 56 H GLY 9 H GLY 9 -9.644 3.624 3.624 57 1HA GLY 9 2HA GLY 9 -7.001 3.110 3.110 58 2HA GLY 9 1HA GLY 9 -7.303 4.845 4.845 59 H TYR 10 H TYR 10 -8.228 1.650 1.650 60 HA TYR 10 HA TYR 10 -10.349 2.446 2.446 61 1HB TYR 10 2HB TYR 10 -10.287 0.123 0.123 62 2HB TYR 10 1HB TYR 10 -10.024 0.104 0.104 63 HD1 TYR 10 HD2 TYR 10 -7.674 -0.235 -0.235 64 HD2 TYR 10 HD1 TYR 10 -8.592 -0.626 -0.626 65 HE1 TYR 10 HE2 TYR 10 -5.567 -1.423 -1.423 66 HE2 TYR 10 HE1 TYR 10 -6.483 -1.808 -1.808 67 HH TYR 10 HH TYR 10 -4.502 -2.351 -2.351 68 H GLU 11 H GLU 11 -9.764 1.172 1.172 69 HA GLU 11 HA GLU 11 -7.317 1.983 1.983 70 1HB GLU 11 2HB GLU 11 -8.432 4.298 4.298 71 2HB GLU 11 1HB GLU 11 -9.740 3.717 3.717 72 1HG GLU 11 2HG GLU 11 -7.598 3.014 3.014 73 2HG GLU 11 1HG GLU 11 -6.897 4.377 4.377 74 H VAL 12 H VAL 12 -7.169 0.412 0.412 75 HA VAL 12 HA VAL 12 -9.408 -1.092 -1.092 76 HB VAL 12 HB VAL 12 -6.481 -1.099 -1.099 77 1HG1 VAL 12 2HG1 VAL 12 -8.648 -2.932 -2.932 78 2HG1 VAL 12 1HG1 VAL 12 -6.962 -3.431 -3.431 79 3HG1 VAL 12 3HG1 VAL 12 -7.431 -2.049 -2.049 80 1HG2 VAL 12 3HG2 VAL 12 -7.882 -1.942 -1.942 81 2HG2 VAL 12 2HG2 VAL 12 -6.341 -2.623 -2.623 82 3HG2 VAL 12 1HG2 VAL 12 -7.842 -3.428 -3.428 83 H HIS 13 H HIS 13 -6.952 0.828 0.828 84 HA HIS 13 HA HIS 13 -8.568 2.338 2.338 85 1HB HIS 13 2HB HIS 13 -8.928 0.212 0.212 86 2HB HIS 13 1HB HIS 13 -7.202 -0.114 -0.114 87 HD1 HIS 13 HD1 HIS 13 -8.787 3.165 3.165 88 HD2 HIS 13 HD2 HIS 13 -6.671 0.184 0.184 89 HE1 HIS 13 HE1 HIS 13 -8.276 3.965 3.965 90 H HIS 14 H HIS 14 -5.509 0.614 0.614 91 HA HIS 14 HA HIS 14 -3.967 3.067 3.067 92 1HB HIS 14 2HB HIS 14 -3.948 1.337 1.337 93 2HB HIS 14 1HB HIS 14 -2.460 2.128 2.128 94 HD1 HIS 14 HD1 HIS 14 -5.706 2.868 2.868 95 HD2 HIS 14 HD2 HIS 14 -2.581 5.025 5.025 96 HE1 HIS 14 HE1 HIS 14 -6.032 5.190 5.190 97 H GLN 15 H GLN 15 -2.694 2.598 2.598 98 HA GLN 15 HA GLN 15 -1.381 -0.082 -0.082 99 1HB GLN 15 2HB GLN 15 -2.403 1.666 1.666 100 2HB GLN 15 1HB GLN 15 -1.556 0.143 0.143 101 1HG GLN 15 2HG GLN 15 -3.369 -1.098 -1.098 102 2HG GLN 15 1HG GLN 15 -4.188 0.392 0.392 103 1HE2 GLN 15 2HE2 GLN 15 -4.202 -0.628 -0.628 104 2HE2 GLN 15 1HE2 GLN 15 -2.849 -1.033 -1.033 105 H PHE 16 H PHE 16 -0.708 2.678 2.678 106 HA PHE 16 HA PHE 16 1.473 3.630 3.630 107 1HB PHE 16 2HB PHE 16 1.974 5.140 5.140 108 2HB PHE 16 1HB PHE 16 0.227 4.989 4.989 109 HD1 PHE 16 HD2 PHE 16 -0.943 3.627 3.627 110 HD2 PHE 16 HD1 PHE 16 3.267 4.276 4.276 111 HE1 PHE 16 HE2 PHE 16 -0.909 2.902 2.902 112 HE2 PHE 16 HE1 PHE 16 3.293 3.550 3.550 113 HZ PHE 16 HZ PHE 16 1.205 2.862 2.862 114 H LEU 17 H LEU 17 1.123 1.145 1.145 115 HA LEU 17 HA LEU 17 3.817 0.808 0.808 116 1HB LEU 17 2HB LEU 17 1.698 -1.365 -1.365 117 2HB LEU 17 1HB LEU 17 3.066 -1.404 -1.404 118 HG LEU 17 HG LEU 17 1.757 0.968 0.968 119 1HD1 LEU 17 2HD1 LEU 17 -0.362 -1.154 -1.154 120 2HD1 LEU 17 1HD1 LEU 17 -0.634 0.353 0.353 121 3HD1 LEU 17 3HD1 LEU 17 -0.216 0.377 0.377 122 1HD2 LEU 17 1HD2 LEU 17 1.414 -1.827 -1.827 123 2HD2 LEU 17 3HD2 LEU 17 2.696 -0.693 -0.693 124 3HD2 LEU 17 2HD2 LEU 17 1.039 -0.332 -0.332 125 H VAL 18 H VAL 18 1.836 -0.484 -0.484 126 HA VAL 18 HA VAL 18 3.853 -2.122 -2.122 127 HB VAL 18 HB VAL 18 1.106 -1.091 -1.091 128 1HG1 VAL 18 3HG1 VAL 18 3.080 -2.456 -2.456 129 2HG1 VAL 18 2HG1 VAL 18 1.352 -2.726 -2.726 130 3HG1 VAL 18 1HG1 VAL 18 1.998 -1.106 -1.106 131 1HG2 VAL 18 1HG2 VAL 18 1.420 -2.968 -2.968 132 2HG2 VAL 18 3HG2 VAL 18 0.607 -3.509 -3.509 133 3HG2 VAL 18 2HG2 VAL 18 2.317 -3.854 -3.854 134 H PHE 19 H PHE 19 2.559 1.043 1.043 135 HA PHE 19 HA PHE 19 4.081 1.752 1.752 136 1HB PHE 19 2HB PHE 19 2.204 3.128 3.128 137 2HB PHE 19 1HB PHE 19 3.355 3.652 3.652 138 HD1 PHE 19 HD1 PHE 19 2.566 3.743 3.743 139 HD2 PHE 19 HD2 PHE 19 5.100 5.258 5.258 140 HE1 PHE 19 HE1 PHE 19 3.409 5.460 5.460 141 HE2 PHE 19 HE2 PHE 19 5.939 6.973 6.973 142 HZ PHE 19 HZ PHE 19 5.097 7.078 7.078 143 H PHE 20 H PHE 20 4.932 1.612 1.612 144 HA PHE 20 HA PHE 20 7.496 2.951 2.951 145 1HB PHE 20 2HB PHE 20 5.907 1.649 1.649 146 2HB PHE 20 1HB PHE 20 7.645 1.540 1.540 147 HD1 PHE 20 HD2 PHE 20 5.412 4.248 4.248 148 HD2 PHE 20 HD1 PHE 20 8.346 3.168 3.168 149 HE1 PHE 20 HE2 PHE 20 5.457 6.556 6.556 150 HE2 PHE 20 HE1 PHE 20 8.386 5.480 5.480 151 HZ PHE 20 HZ PHE 20 6.944 7.180 7.180 152 H ALA 21 H ALA 21 6.386 -0.361 -0.361 153 HA ALA 21 HA ALA 21 8.885 -1.629 -1.629 154 1HB ALA 21 3HB ALA 21 6.685 -2.662 -2.662 155 2HB ALA 21 2HB ALA 21 6.241 -2.689 -2.689 156 3HB ALA 21 1HB ALA 21 7.592 -3.663 -3.663 157 H GLU 22 H GLU 22 7.518 0.100 0.100 158 HA GLU 22 HA GLU 22 8.703 -1.492 -1.492 159 1HB GLU 22 2HB GLU 22 6.874 0.911 0.911 160 2HB GLU 22 1HB GLU 22 7.607 0.407 0.407 161 1HG GLU 22 2HG GLU 22 6.517 -1.717 -1.717 162 2HG GLU 22 1HG GLU 22 6.101 -1.590 -1.590 163 H ASP 23 H ASP 23 9.839 0.849 0.849 164 HA ASP 23 HA ASP 23 12.003 1.564 1.564 165 1HB ASP 23 2HB ASP 23 11.777 3.958 3.958 166 2HB ASP 23 1HB ASP 23 10.249 3.364 3.364 167 H VAL 24 H VAL 24 10.728 1.374 1.374 168 HA VAL 24 HA VAL 24 13.172 1.870 1.870 169 HB VAL 24 HB VAL 24 10.647 0.510 0.510 170 1HG1 VAL 24 2HG1 VAL 24 12.806 1.959 1.959 171 2HG1 VAL 24 1HG1 VAL 24 11.307 1.361 1.361 172 3HG1 VAL 24 3HG1 VAL 24 12.472 0.232 0.232 173 1HG2 VAL 24 2HG2 VAL 24 11.266 3.489 3.489 174 2HG2 VAL 24 1HG2 VAL 24 10.020 2.726 2.726 175 3HG2 VAL 24 3HG2 VAL 24 9.887 2.721 2.721 176 H GLY 25 H GLY 25 11.247 -0.772 -0.772 177 1HA GLY 25 2HA GLY 25 12.096 -2.904 -2.904 178 2HA GLY 25 1HA GLY 25 13.496 -2.701 -2.701 179 H SER 26 H SER 26 12.043 -1.855 -1.855 180 HA SER 26 HA SER 26 11.136 -2.725 -2.725 181 1HB SER 26 2HB SER 26 9.268 -3.957 -3.957 182 2HB SER 26 1HB SER 26 8.967 -4.086 -4.086 183 HG SER 26 HG SER 26 8.341 -2.110 -2.110 184 H ASN 27 H ASN 27 13.156 -4.387 -4.387 185 HA ASN 27 HA ASN 27 12.746 -7.148 -7.148 186 1HB ASN 27 2HB ASN 27 15.282 -5.591 -5.591 187 2HB ASN 27 1HB ASN 27 15.227 -7.341 -7.341 188 1HD2 ASN 27 2HD2 ASN 27 13.524 -5.549 -5.549 189 2HD2 ASN 27 1HD2 ASN 27 13.924 -4.622 -4.622 190 H LYS 28 H LYS 28 13.913 -4.430 -4.430 191 HA LYS 28 HA LYS 28 14.317 -6.023 -6.023 192 1HB LYS 28 2HB LYS 28 16.445 -4.872 -4.872 193 2HB LYS 28 1HB LYS 28 16.561 -5.716 -5.716 194 1HG LYS 28 2HG LYS 28 15.811 -3.387 -3.387 195 2HG LYS 28 1HG LYS 28 16.314 -2.738 -2.738 196 1HD LYS 28 2HD LYS 28 18.539 -4.094 -4.094 197 2HD LYS 28 1HD LYS 28 17.989 -4.143 -4.143 198 1HE LYS 28 2HE LYS 28 18.419 -1.608 -1.608 199 2HE LYS 28 1HE LYS 28 19.470 -2.186 -2.186 200 1HZ LYS 28 2HZ LYS 28 16.859 -2.078 -2.078 201 2HZ LYS 28 1HZ LYS 28 17.190 -0.604 -0.604 202 3HZ LYS 28 3HZ LYS 28 18.209 -1.159 -1.159 Start of MODEL 4 1 1H ASP 1 2H ASP 1 -19.190 14.005 14.005 2 2H ASP 1 1H ASP 1 -19.796 14.990 14.990 3 3H ASP 1 3H ASP 1 -18.415 15.470 15.470 4 HA ASP 1 HA ASP 1 -17.111 14.450 14.450 5 1HB ASP 1 2HB ASP 1 -18.055 13.634 13.634 6 2HB ASP 1 1HB ASP 1 -19.059 14.976 14.976 7 H ALA 2 H ALA 2 -16.973 12.104 12.104 8 HA ALA 2 HA ALA 2 -16.850 10.158 10.158 9 1HB ALA 2 2HB ALA 2 -15.842 10.007 10.007 10 2HB ALA 2 1HB ALA 2 -15.684 8.713 8.713 11 3HB ALA 2 3HB ALA 2 -14.851 10.239 10.239 12 H GLU 3 H GLU 3 -18.796 9.292 9.292 13 HA GLU 3 HA GLU 3 -20.800 8.886 8.886 14 1HB GLU 3 2HB GLU 3 -20.289 7.736 7.736 15 2HB GLU 3 1HB GLU 3 -21.642 7.152 7.152 16 1HG GLU 3 2HG GLU 3 -22.357 9.001 9.001 17 2HG GLU 3 1HG GLU 3 -22.544 9.466 9.466 18 H PHE 4 H PHE 4 -20.650 7.547 7.547 19 HA PHE 4 HA PHE 4 -18.587 5.484 5.484 20 1HB PHE 4 2HB PHE 4 -20.809 6.128 6.128 21 2HB PHE 4 1HB PHE 4 -19.265 5.358 5.358 22 HD1 PHE 4 HD2 PHE 4 -17.130 6.711 6.711 23 HD2 PHE 4 HD1 PHE 4 -20.978 8.530 8.530 24 HE1 PHE 4 HE2 PHE 4 -16.112 8.917 8.917 25 HE2 PHE 4 HE1 PHE 4 -19.955 10.733 10.733 26 HZ PHE 4 HZ PHE 4 -17.520 10.932 10.932 27 H ARG 5 H ARG 5 -19.948 4.756 4.756 28 HA ARG 5 HA ARG 5 -21.947 2.710 2.710 29 1HB ARG 5 2HB ARG 5 -22.382 2.661 2.661 30 2HB ARG 5 1HB ARG 5 -22.683 4.219 4.219 31 1HG ARG 5 2HG ARG 5 -20.419 5.001 5.001 32 2HG ARG 5 1HG ARG 5 -20.151 3.459 3.459 33 1HD ARG 5 2HD ARG 5 -21.662 3.926 3.926 34 2HD ARG 5 1HD ARG 5 -22.672 4.951 4.951 35 HE ARG 5 HE ARG 5 -20.000 6.033 6.033 36 1HH1 ARG 5 1HH2 ARG 5 -23.273 5.817 5.817 37 2HH1 ARG 5 2HH2 ARG 5 -23.169 7.287 7.287 38 1HH2 ARG 5 2HH1 ARG 5 -19.855 7.896 7.896 39 2HH2 ARG 5 1HH1 ARG 5 -21.211 8.479 8.479 40 H HIS 6 H HIS 6 -19.536 2.121 2.121 41 HA HIS 6 HA HIS 6 -17.890 0.477 0.477 42 1HB HIS 6 2HB HIS 6 -19.265 -0.983 -0.983 43 2HB HIS 6 1HB HIS 6 -18.481 -1.657 -1.657 44 HD1 HIS 6 HD1 HIS 6 -19.903 -0.817 -0.817 45 HD2 HIS 6 HD2 HIS 6 -21.985 -1.069 -1.069 46 HE1 HIS 6 HE1 HIS 6 -22.288 -0.953 -0.953 47 H ASP 7 H ASP 7 -17.950 2.718 2.718 48 HA ASP 7 HA ASP 7 -16.615 3.603 3.603 49 1HB ASP 7 2HB ASP 7 -14.811 2.761 2.761 50 2HB ASP 7 1HB ASP 7 -14.679 1.306 1.306 51 H SER 8 H SER 8 -18.569 2.375 2.375 52 HA SER 8 HA SER 8 -17.904 0.189 0.189 53 1HB SER 8 2HB SER 8 -20.432 1.833 1.833 54 2HB SER 8 1HB SER 8 -20.361 0.583 0.583 55 HG SER 8 HG SER 8 -20.502 -0.824 -0.824 56 H GLY 9 H GLY 9 -16.162 1.900 1.900 57 1HA GLY 9 2HA GLY 9 -16.478 2.526 2.526 58 2HA GLY 9 1HA GLY 9 -16.650 4.011 4.011 59 H TYR 10 H TYR 10 -14.689 2.133 2.133 60 HA TYR 10 HA TYR 10 -12.192 2.312 2.312 61 1HB TYR 10 2HB TYR 10 -13.011 4.794 4.794 62 2HB TYR 10 1HB TYR 10 -12.106 4.190 4.190 63 HD1 TYR 10 HD2 TYR 10 -11.869 4.857 4.857 64 HD2 TYR 10 HD1 TYR 10 -9.720 4.111 4.111 65 HE1 TYR 10 HE2 TYR 10 -9.784 5.417 5.417 66 HE2 TYR 10 HE1 TYR 10 -7.631 4.672 4.672 67 HH TYR 10 HH TYR 10 -7.075 4.615 4.615 68 H GLU 11 H GLU 11 -10.369 2.223 2.223 69 HA GLU 11 HA GLU 11 -10.893 0.959 0.959 70 1HB GLU 11 2HB GLU 11 -11.518 -0.986 -0.986 71 2HB GLU 11 1HB GLU 11 -9.938 -0.881 -0.881 72 1HG GLU 11 2HG GLU 11 -9.076 -1.113 -1.113 73 2HG GLU 11 1HG GLU 11 -10.674 -1.775 -1.775 74 H VAL 12 H VAL 12 -9.432 2.220 2.220 75 HA VAL 12 HA VAL 12 -6.881 2.803 2.803 76 HB VAL 12 HB VAL 12 -8.090 3.173 3.173 77 1HG1 VAL 12 2HG1 VAL 12 -5.375 4.126 4.126 78 2HG1 VAL 12 1HG1 VAL 12 -6.173 4.917 4.917 79 3HG1 VAL 12 3HG1 VAL 12 -5.699 3.235 3.235 80 1HG2 VAL 12 2HG2 VAL 12 -7.572 5.113 5.113 81 2HG2 VAL 12 1HG2 VAL 12 -9.135 4.491 4.491 82 3HG2 VAL 12 3HG2 VAL 12 -8.248 5.577 5.577 83 H HIS 13 H HIS 13 -8.121 0.446 0.446 84 HA HIS 13 HA HIS 13 -7.203 -1.312 -1.312 85 1HB HIS 13 2HB HIS 13 -6.752 -1.575 -1.575 86 2HB HIS 13 1HB HIS 13 -5.176 -1.942 -1.942 87 HD1 HIS 13 HD1 HIS 13 -8.732 -3.020 -3.020 88 HD2 HIS 13 HD2 HIS 13 -4.954 -4.518 -4.518 89 HE1 HIS 13 HE1 HIS 13 -8.986 -5.382 -5.382 90 H HIS 14 H HIS 14 -5.911 1.253 1.253 91 HA HIS 14 HA HIS 14 -3.971 2.265 2.265 92 1HB HIS 14 2HB HIS 14 -3.323 1.189 1.189 93 2HB HIS 14 1HB HIS 14 -5.062 1.285 1.285 94 HD1 HIS 14 HD1 HIS 14 -2.328 -1.256 -1.256 95 HD2 HIS 14 HD2 HIS 14 -6.392 -1.149 -1.149 96 HE1 HIS 14 HE1 HIS 14 -3.056 -3.589 -3.589 97 H GLN 15 H GLN 15 -3.348 1.002 1.002 98 HA GLN 15 HA GLN 15 -1.063 -0.685 -0.685 99 1HB GLN 15 2HB GLN 15 -1.011 -0.454 -0.454 100 2HB GLN 15 1HB GLN 15 -2.678 -0.544 -0.544 101 1HG GLN 15 2HG GLN 15 -2.752 1.242 1.242 102 2HG GLN 15 1HG GLN 15 -2.672 2.063 2.063 103 1HE2 GLN 15 2HE2 GLN 15 0.768 2.015 2.015 104 2HE2 GLN 15 1HE2 GLN 15 -0.255 0.659 0.659 105 H PHE 16 H PHE 16 -1.005 2.122 2.122 106 HA PHE 16 HA PHE 16 1.065 3.620 3.620 107 1HB PHE 16 2HB PHE 16 1.065 3.568 3.568 108 2HB PHE 16 1HB PHE 16 1.135 4.935 4.935 109 HD1 PHE 16 HD2 PHE 16 -1.133 5.122 5.122 110 HD2 PHE 16 HD1 PHE 16 -0.892 3.391 3.391 111 HE1 PHE 16 HE2 PHE 16 -3.532 5.528 5.528 112 HE2 PHE 16 HE1 PHE 16 -3.288 3.801 3.801 113 HZ PHE 16 HZ PHE 16 -4.613 4.868 4.868 114 H LEU 17 H LEU 17 1.197 0.956 0.956 115 HA LEU 17 HA LEU 17 3.988 1.001 1.001 116 1HB LEU 17 2HB LEU 17 2.006 -1.314 -1.314 117 2HB LEU 17 1HB LEU 17 3.565 -1.309 -1.309 118 HG LEU 17 HG LEU 17 2.506 1.034 1.034 119 1HD1 LEU 17 3HD1 LEU 17 0.161 -0.723 -0.723 120 2HD1 LEU 17 2HD1 LEU 17 0.088 0.205 0.205 121 3HD1 LEU 17 1HD1 LEU 17 0.305 1.027 1.027 122 1HD2 LEU 17 2HD2 LEU 17 3.512 -0.797 -0.797 123 2HD2 LEU 17 1HD2 LEU 17 2.019 -0.233 -0.233 124 3HD2 LEU 17 3HD2 LEU 17 2.038 -1.742 -1.742 125 H VAL 18 H VAL 18 2.011 -0.474 -0.474 126 HA VAL 18 HA VAL 18 4.125 -2.013 -2.013 127 HB VAL 18 HB VAL 18 1.456 -1.067 -1.067 128 1HG1 VAL 18 3HG1 VAL 18 3.527 -3.069 -3.069 129 2HG1 VAL 18 2HG1 VAL 18 1.835 -3.254 -3.254 130 3HG1 VAL 18 1HG1 VAL 18 2.701 -1.814 -1.814 131 1HG2 VAL 18 3HG2 VAL 18 2.332 -3.586 -3.586 132 2HG2 VAL 18 2HG2 VAL 18 1.191 -2.386 -2.386 133 3HG2 VAL 18 1HG2 VAL 18 0.766 -3.408 -3.408 134 H PHE 19 H PHE 19 2.629 1.054 1.054 135 HA PHE 19 HA PHE 19 3.964 1.895 1.895 136 1HB PHE 19 2HB PHE 19 2.106 3.125 3.125 137 2HB PHE 19 1HB PHE 19 3.403 3.768 3.768 138 HD1 PHE 19 HD2 PHE 19 1.911 3.772 3.772 139 HD2 PHE 19 HD1 PHE 19 5.017 5.370 5.370 140 HE1 PHE 19 HE2 PHE 19 2.362 5.492 5.492 141 HE2 PHE 19 HE1 PHE 19 5.464 7.086 7.086 142 HZ PHE 19 HZ PHE 19 4.138 7.152 7.152 143 H PHE 20 H PHE 20 4.992 1.797 1.797 144 HA PHE 20 HA PHE 20 7.518 3.155 3.155 145 1HB PHE 20 2HB PHE 20 6.101 1.728 1.728 146 2HB PHE 20 1HB PHE 20 7.843 1.792 1.792 147 HD1 PHE 20 HD1 PHE 20 8.750 4.337 4.337 148 HD2 PHE 20 HD2 PHE 20 5.014 3.398 3.398 149 HE1 PHE 20 HE1 PHE 20 8.580 6.633 6.633 150 HE2 PHE 20 HE2 PHE 20 4.848 5.697 5.697 151 HZ PHE 20 HZ PHE 20 6.630 7.320 7.320 152 H ALA 21 H ALA 21 6.499 -0.175 -0.175 153 HA ALA 21 HA ALA 21 8.836 -1.589 -1.589 154 1HB ALA 21 2HB ALA 21 6.413 -2.425 -2.425 155 2HB ALA 21 1HB ALA 21 6.414 -2.460 -2.460 156 3HB ALA 21 3HB ALA 21 7.540 -3.465 -3.465 157 H GLU 22 H GLU 22 7.077 -0.542 -0.542 158 HA GLU 22 HA GLU 22 8.582 -1.616 -1.616 159 1HB GLU 22 2HB GLU 22 6.876 0.848 0.848 160 2HB GLU 22 1HB GLU 22 7.829 0.689 0.689 161 1HG GLU 22 2HG GLU 22 5.861 -0.380 -0.380 162 2HG GLU 22 1HG GLU 22 6.827 -1.750 -1.750 163 H ASP 23 H ASP 23 9.558 0.901 0.901 164 HA ASP 23 HA ASP 23 12.100 1.169 1.169 165 1HB ASP 23 2HB ASP 23 10.319 2.953 2.953 166 2HB ASP 23 1HB ASP 23 10.546 3.617 3.617 167 H VAL 24 H VAL 24 11.287 -0.127 -0.127 168 HA VAL 24 HA VAL 24 13.062 1.265 1.265 169 HB VAL 24 HB VAL 24 10.315 0.165 0.165 170 1HG1 VAL 24 3HG1 VAL 24 12.396 0.843 0.843 171 2HG1 VAL 24 2HG1 VAL 24 10.687 0.652 0.652 172 3HG1 VAL 24 1HG1 VAL 24 11.610 -0.714 -0.714 173 1HG2 VAL 24 2HG2 VAL 24 10.595 2.634 2.634 174 2HG2 VAL 24 1HG2 VAL 24 9.825 2.389 2.389 175 3HG2 VAL 24 3HG2 VAL 24 11.513 2.852 2.852 176 H GLY 25 H GLY 25 11.601 -1.686 -1.686 177 1HA GLY 25 2HA GLY 25 12.397 -3.875 -3.875 178 2HA GLY 25 1HA GLY 25 13.946 -3.263 -3.263 179 H SER 26 H SER 26 14.483 -4.211 -4.211 180 HA SER 26 HA SER 26 12.849 -4.139 -4.139 181 1HB SER 26 2HB SER 26 12.825 -6.741 -6.741 182 2HB SER 26 1HB SER 26 11.723 -6.125 -6.125 183 HG SER 26 HG SER 26 14.164 -6.380 -6.380 184 H ASN 27 H ASN 27 15.512 -5.638 -5.638 185 HA ASN 27 HA ASN 27 17.138 -5.884 -5.884 186 1HB ASN 27 2HB ASN 27 17.182 -7.641 -7.641 187 2HB ASN 27 1HB ASN 27 17.885 -6.460 -6.460 188 1HD2 ASN 27 2HD2 ASN 27 21.105 -6.565 -6.565 189 2HD2 ASN 27 1HD2 ASN 27 20.074 -5.665 -5.665 190 H LYS 28 H LYS 28 17.008 -4.027 -4.027 191 HA LYS 28 HA LYS 28 17.877 -2.005 -2.005 192 1HB LYS 28 2HB LYS 28 18.336 -1.708 -1.708 193 2HB LYS 28 1HB LYS 28 18.781 -0.460 -0.460 194 1HG LYS 28 2HG LYS 28 16.598 0.100 0.100 195 2HG LYS 28 1HG LYS 28 16.408 -0.459 -0.459 196 1HD LYS 28 2HD LYS 28 15.425 -2.498 -2.498 197 2HD LYS 28 1HD LYS 28 16.133 -2.455 -2.455 198 1HE LYS 28 2HE LYS 28 14.225 -0.239 -0.239 199 2HE LYS 28 1HE LYS 28 13.540 -1.838 -1.838 200 1HZ LYS 28 2HZ LYS 28 15.408 -1.392 -1.392 201 2HZ LYS 28 1HZ LYS 28 14.403 -0.027 -0.027 202 3HZ LYS 28 3HZ LYS 28 13.725 -1.567 -1.567 Start of MODEL 5 1 1H ASP 1 2H ASP 1 -8.254 0.999 0.999 2 2H ASP 1 1H ASP 1 -6.851 1.430 1.430 3 3H ASP 1 3H ASP 1 -7.137 -0.197 -0.197 4 HA ASP 1 HA ASP 1 -8.194 -0.522 -0.522 5 1HB ASP 1 2HB ASP 1 -6.647 1.238 1.238 6 2HB ASP 1 1HB ASP 1 -7.814 2.473 2.473 7 H ALA 2 H ALA 2 -10.159 -0.179 -0.179 8 HA ALA 2 HA ALA 2 -12.283 1.409 1.409 9 1HB ALA 2 1HB ALA 2 -12.175 -1.001 -1.001 10 2HB ALA 2 3HB ALA 2 -12.645 -1.536 -1.536 11 3HB ALA 2 2HB ALA 2 -13.720 -0.516 -0.516 12 H GLU 3 H GLU 3 -13.593 2.303 2.303 13 HA GLU 3 HA GLU 3 -13.581 1.303 1.303 14 1HB GLU 3 2HB GLU 3 -13.275 4.143 4.143 15 2HB GLU 3 1HB GLU 3 -13.815 3.871 3.871 16 1HG GLU 3 2HG GLU 3 -11.775 3.028 3.028 17 2HG GLU 3 1HG GLU 3 -11.365 2.389 2.389 18 H PHE 4 H PHE 4 -15.367 1.173 1.173 19 HA PHE 4 HA PHE 4 -17.893 2.230 2.230 20 1HB PHE 4 2HB PHE 4 -18.806 1.653 1.653 21 2HB PHE 4 1HB PHE 4 -17.837 3.085 3.085 22 HD1 PHE 4 HD1 PHE 4 -15.412 3.079 3.079 23 HD2 PHE 4 HD2 PHE 4 -18.024 -0.161 -0.161 24 HE1 PHE 4 HE1 PHE 4 -13.852 2.315 2.315 25 HE2 PHE 4 HE2 PHE 4 -16.459 -0.915 -0.915 26 HZ PHE 4 HZ PHE 4 -14.372 0.317 0.317 27 H ARG 5 H ARG 5 -17.200 0.354 0.354 28 HA ARG 5 HA ARG 5 -18.959 -1.894 -1.894 29 1HB ARG 5 2HB ARG 5 -16.992 -3.501 -3.501 30 2HB ARG 5 1HB ARG 5 -17.008 -2.918 -2.918 31 1HG ARG 5 2HG ARG 5 -15.463 -0.939 -0.939 32 2HG ARG 5 1HG ARG 5 -15.222 -2.117 -2.117 33 1HD ARG 5 2HD ARG 5 -13.534 -2.011 -2.011 34 2HD ARG 5 1HD ARG 5 -14.021 -3.576 -3.576 35 HE ARG 5 HE ARG 5 -14.941 -4.002 -4.002 36 1HH1 ARG 5 1HH2 ARG 5 -14.916 -0.579 -0.579 37 2HH1 ARG 5 2HH2 ARG 5 -15.583 -0.216 -0.216 38 1HH2 ARG 5 2HH1 ARG 5 -15.772 -3.556 -3.556 39 2HH2 ARG 5 1HH1 ARG 5 -16.070 -1.920 -1.920 40 H HIS 6 H HIS 6 -19.353 0.112 0.112 41 HA HIS 6 HA HIS 6 -19.924 0.748 0.748 42 1HB HIS 6 2HB HIS 6 -19.913 -2.254 -2.254 43 2HB HIS 6 1HB HIS 6 -20.915 -1.009 -1.009 44 HD1 HIS 6 HD1 HIS 6 -20.556 -2.867 -2.867 45 HD2 HIS 6 HD2 HIS 6 -23.196 -0.261 -0.261 46 HE1 HIS 6 HE1 HIS 6 -22.550 -2.839 -2.839 47 H ASP 7 H ASP 7 -17.511 1.338 1.338 48 HA ASP 7 HA ASP 7 -15.689 0.046 0.046 49 1HB ASP 7 2HB ASP 7 -15.533 2.686 2.686 50 2HB ASP 7 1HB ASP 7 -14.202 2.006 2.006 51 H SER 8 H SER 8 -17.360 0.223 0.223 52 HA SER 8 HA SER 8 -18.151 2.672 2.672 53 1HB SER 8 2HB SER 8 -18.649 1.154 1.154 54 2HB SER 8 1HB SER 8 -19.331 0.551 0.551 55 HG SER 8 HG SER 8 -17.451 -0.544 -0.544 56 H GLY 9 H GLY 9 -15.401 0.622 0.622 57 1HA GLY 9 2HA GLY 9 -14.354 2.140 2.140 58 2HA GLY 9 1HA GLY 9 -13.519 0.836 0.836 59 H TYR 10 H TYR 10 -12.069 1.346 1.346 60 HA TYR 10 HA TYR 10 -12.044 3.827 3.827 61 1HB TYR 10 2HB TYR 10 -10.957 4.101 4.101 62 2HB TYR 10 1HB TYR 10 -9.526 3.732 3.732 63 HD1 TYR 10 HD2 TYR 10 -8.784 5.249 5.249 64 HD2 TYR 10 HD1 TYR 10 -12.258 6.145 6.145 65 HE1 TYR 10 HE2 TYR 10 -8.765 7.536 7.536 66 HE2 TYR 10 HE1 TYR 10 -12.237 8.430 8.430 67 HH TYR 10 HH TYR 10 -10.362 10.026 10.026 68 H GLU 11 H GLU 11 -10.257 4.117 4.117 69 HA GLU 11 HA GLU 11 -8.096 2.450 2.450 70 1HB GLU 11 2HB GLU 11 -9.746 0.606 0.606 71 2HB GLU 11 1HB GLU 11 -10.629 1.679 1.679 72 1HG GLU 11 2HG GLU 11 -7.733 1.547 1.547 73 2HG GLU 11 1HG GLU 11 -8.488 -0.032 -0.032 74 H VAL 12 H VAL 12 -6.966 3.824 3.824 75 HA VAL 12 HA VAL 12 -8.238 6.069 6.069 76 HB VAL 12 HB VAL 12 -5.454 5.229 5.229 77 1HG1 VAL 12 1HG1 VAL 12 -6.298 7.643 7.643 78 2HG1 VAL 12 3HG1 VAL 12 -4.734 7.556 7.556 79 3HG1 VAL 12 2HG1 VAL 12 -5.141 6.400 6.400 80 1HG2 VAL 12 2HG2 VAL 12 -6.827 6.136 6.136 81 2HG2 VAL 12 1HG2 VAL 12 -5.507 7.233 7.233 82 3HG2 VAL 12 3HG2 VAL 12 -7.130 7.595 7.595 83 H HIS 13 H HIS 13 -6.016 3.556 3.556 84 HA HIS 13 HA HIS 13 -7.247 2.996 2.996 85 1HB HIS 13 2HB HIS 13 -5.087 5.048 5.048 86 2HB HIS 13 1HB HIS 13 -4.780 3.763 3.763 87 HD1 HIS 13 HD1 HIS 13 -8.287 3.985 3.985 88 HD2 HIS 13 HD2 HIS 13 -5.349 6.335 6.335 89 HE1 HIS 13 HE1 HIS 13 -9.351 5.314 5.314 90 H HIS 14 H HIS 14 -5.309 2.268 2.268 91 HA HIS 14 HA HIS 14 -3.780 0.585 0.585 92 1HB HIS 14 2HB HIS 14 -6.074 -0.535 -0.535 93 2HB HIS 14 1HB HIS 14 -5.607 -1.001 -1.001 94 HD1 HIS 14 HD1 HIS 14 -3.597 -1.205 -1.205 95 HD2 HIS 14 HD2 HIS 14 -4.957 -3.659 -3.659 96 HE1 HIS 14 HE1 HIS 14 -2.653 -3.438 -3.438 97 H GLN 15 H GLN 15 -2.284 1.877 1.877 98 HA GLN 15 HA GLN 15 -0.733 0.045 0.045 99 1HB GLN 15 2HB GLN 15 -0.779 1.488 1.488 100 2HB GLN 15 1HB GLN 15 -2.368 0.869 0.869 101 1HG GLN 15 2HG GLN 15 -2.820 3.159 3.159 102 2HG GLN 15 1HG GLN 15 -2.725 3.119 3.119 103 1HE2 GLN 15 2HE2 GLN 15 0.406 4.789 4.789 104 2HE2 GLN 15 1HE2 GLN 15 -0.510 3.560 3.560 105 H PHE 16 H PHE 16 -0.850 2.148 2.148 106 HA PHE 16 HA PHE 16 1.394 3.940 3.940 107 1HB PHE 16 2HB PHE 16 0.949 3.705 3.705 108 2HB PHE 16 1HB PHE 16 0.527 5.043 5.043 109 HD1 PHE 16 HD1 PHE 16 -1.702 4.885 4.885 110 HD2 PHE 16 HD2 PHE 16 -0.778 2.364 2.364 111 HE1 PHE 16 HE1 PHE 16 -4.078 4.374 4.374 112 HE2 PHE 16 HE2 PHE 16 -3.163 1.859 1.859 113 HZ PHE 16 HZ PHE 16 -4.818 2.862 2.862 114 H LEU 17 H LEU 17 0.832 1.094 1.094 115 HA LEU 17 HA LEU 17 3.485 0.748 0.748 116 1HB LEU 17 2HB LEU 17 1.305 -1.309 -1.309 117 2HB LEU 17 1HB LEU 17 2.726 -1.616 -1.616 118 HG LEU 17 HG LEU 17 0.944 0.747 0.747 119 1HD1 LEU 17 2HD1 LEU 17 0.402 -2.143 -2.143 120 2HD1 LEU 17 1HD1 LEU 17 -0.427 -0.732 -0.732 121 3HD1 LEU 17 3HD1 LEU 17 -0.615 -1.170 -1.170 122 1HD2 LEU 17 2HD2 LEU 17 2.625 -1.190 -1.190 123 2HD2 LEU 17 1HD2 LEU 17 3.100 0.439 0.439 124 3HD2 LEU 17 3HD2 LEU 17 1.746 0.193 0.193 125 H VAL 18 H VAL 18 1.802 -0.125 -0.125 126 HA VAL 18 HA VAL 18 3.789 -1.883 -1.883 127 HB VAL 18 HB VAL 18 1.477 -0.353 -0.353 128 1HG1 VAL 18 1HG1 VAL 18 3.346 -2.448 -2.448 129 2HG1 VAL 18 3HG1 VAL 18 1.777 -2.054 -2.054 130 3HG1 VAL 18 2HG1 VAL 18 3.033 -0.833 -0.833 131 1HG2 VAL 18 1HG2 VAL 18 1.927 -3.237 -3.237 132 2HG2 VAL 18 3HG2 VAL 18 0.901 -2.072 -2.072 133 3HG2 VAL 18 2HG2 VAL 18 0.465 -2.643 -2.643 134 H PHE 19 H PHE 19 3.122 1.528 1.528 135 HA PHE 19 HA PHE 19 5.074 2.079 2.079 136 1HB PHE 19 2HB PHE 19 3.182 3.662 3.662 137 2HB PHE 19 1HB PHE 19 4.298 4.026 4.026 138 HD1 PHE 19 HD1 PHE 19 4.084 3.950 3.950 139 HD2 PHE 19 HD2 PHE 19 5.953 5.697 5.697 140 HE1 PHE 19 HE1 PHE 19 5.229 5.563 5.563 141 HE2 PHE 19 HE2 PHE 19 7.094 7.308 7.308 142 HZ PHE 19 HZ PHE 19 6.735 7.246 7.246 143 H PHE 20 H PHE 20 5.084 2.093 2.093 144 HA PHE 20 HA PHE 20 7.821 2.780 2.780 145 1HB PHE 20 2HB PHE 20 5.890 2.816 2.816 146 2HB PHE 20 1HB PHE 20 6.100 1.079 1.079 147 HD1 PHE 20 HD1 PHE 20 7.825 4.347 4.347 148 HD2 PHE 20 HD2 PHE 20 7.953 0.165 0.165 149 HE1 PHE 20 HE1 PHE 20 9.685 4.704 4.704 150 HE2 PHE 20 HE2 PHE 20 9.813 0.529 0.529 151 HZ PHE 20 HZ PHE 20 10.683 2.797 2.797 152 H ALA 21 H ALA 21 6.354 -0.040 -0.040 153 HA ALA 21 HA ALA 21 8.619 -1.706 -1.706 154 1HB ALA 21 2HB ALA 21 6.262 -2.473 -2.473 155 2HB ALA 21 1HB ALA 21 6.039 -2.381 -2.381 156 3HB ALA 21 3HB ALA 21 7.157 -3.561 -3.561 157 H GLU 22 H GLU 22 7.094 -0.617 -0.617 158 HA GLU 22 HA GLU 22 8.912 -1.958 -1.958 159 1HB GLU 22 2HB GLU 22 7.733 -0.670 -0.670 160 2HB GLU 22 1HB GLU 22 6.602 -1.411 -1.411 161 1HG GLU 22 2HG GLU 22 5.638 0.610 0.610 162 2HG GLU 22 1HG GLU 22 6.994 1.061 1.061 163 H ASP 23 H ASP 23 8.775 1.172 1.172 164 HA ASP 23 HA ASP 23 10.897 2.298 2.298 165 1HB ASP 23 2HB ASP 23 9.365 3.281 3.281 166 2HB ASP 23 1HB ASP 23 10.646 4.225 4.225 167 H VAL 24 H VAL 24 10.490 1.647 1.647 168 HA VAL 24 HA VAL 24 13.261 1.950 1.950 169 HB VAL 24 HB VAL 24 11.264 0.265 0.265 170 1HG1 VAL 24 2HG1 VAL 24 13.587 1.963 1.963 171 2HG1 VAL 24 1HG1 VAL 24 12.492 1.071 1.071 172 3HG1 VAL 24 3HG1 VAL 24 13.537 0.208 0.208 173 1HG2 VAL 24 1HG2 VAL 24 10.167 2.468 2.468 174 2HG2 VAL 24 3HG2 VAL 24 10.472 2.308 2.308 175 3HG2 VAL 24 2HG2 VAL 24 11.524 3.310 3.310 176 H GLY 25 H GLY 25 11.238 -0.941 -0.941 177 1HA GLY 25 2HA GLY 25 13.522 -2.760 -2.760 178 2HA GLY 25 1HA GLY 25 11.821 -3.210 -3.210 179 H SER 26 H SER 26 14.211 -3.918 -3.918 180 HA SER 26 HA SER 26 12.993 -3.691 -3.691 181 1HB SER 26 2HB SER 26 15.111 -2.520 -2.520 182 2HB SER 26 1HB SER 26 14.070 -1.467 -1.467 183 HG SER 26 HG SER 26 15.644 -1.285 -1.285 184 H ASN 27 H ASN 27 15.807 -4.406 -4.406 185 HA ASN 27 HA ASN 27 16.743 -6.519 -6.519 186 1HB ASN 27 2HB ASN 27 18.222 -4.842 -4.842 187 2HB ASN 27 1HB ASN 27 17.908 -5.893 -5.893 188 1HD2 ASN 27 2HD2 ASN 27 20.061 -8.458 -8.458 189 2HD2 ASN 27 1HD2 ASN 27 18.901 -7.997 -7.997 190 H LYS 28 H LYS 28 14.217 -7.000 -7.000 191 HA LYS 28 HA LYS 28 14.098 -8.683 -8.683 192 1HB LYS 28 2HB LYS 28 12.287 -8.147 -8.147 193 2HB LYS 28 1HB LYS 28 11.913 -9.487 -9.487 194 1HG LYS 28 2HG LYS 28 10.704 -7.778 -7.778 195 2HG LYS 28 1HG LYS 28 12.187 -7.749 -7.749 196 1HD LYS 28 2HD LYS 28 11.695 -5.468 -5.468 197 2HD LYS 28 1HD LYS 28 13.028 -5.911 -5.911 198 1HE LYS 28 2HE LYS 28 11.765 -5.688 -5.688 199 2HE LYS 28 1HE LYS 28 10.350 -6.440 -6.440 200 1HZ LYS 28 3HZ LYS 28 10.777 -3.986 -3.986 201 2HZ LYS 28 2HZ LYS 28 10.839 -3.736 -3.736 202 3HZ LYS 28 1HZ LYS 28 9.476 -4.466 -4.466 Start of MODEL 6 1 1H ASP 1 2H ASP 1 -24.395 6.883 6.883 2 2H ASP 1 1H ASP 1 -25.410 8.159 8.159 3 3H ASP 1 3H ASP 1 -25.932 6.553 6.553 4 HA ASP 1 HA ASP 1 -25.095 6.441 6.441 5 1HB ASP 1 2HB ASP 1 -25.619 8.828 8.828 6 2HB ASP 1 1HB ASP 1 -24.155 9.283 9.283 7 H ALA 2 H ALA 2 -22.620 8.313 8.313 8 HA ALA 2 HA ALA 2 -20.691 6.087 6.087 9 1HB ALA 2 2HB ALA 2 -20.188 8.665 8.665 10 2HB ALA 2 1HB ALA 2 -19.001 7.397 7.397 11 3HB ALA 2 3HB ALA 2 -20.430 7.074 7.074 12 H GLU 3 H GLU 3 -21.311 6.660 6.660 13 HA GLU 3 HA GLU 3 -20.253 9.107 9.107 14 1HB GLU 3 2HB GLU 3 -22.188 7.514 7.514 15 2HB GLU 3 1HB GLU 3 -20.906 6.612 6.612 16 1HG GLU 3 2HG GLU 3 -21.535 9.583 9.583 17 2HG GLU 3 1HG GLU 3 -21.827 8.301 8.301 18 H PHE 4 H PHE 4 -18.182 8.979 8.979 19 HA PHE 4 HA PHE 4 -16.199 7.708 7.708 20 1HB PHE 4 2HB PHE 4 -16.032 7.408 7.408 21 2HB PHE 4 1HB PHE 4 -14.929 6.708 6.708 22 HD1 PHE 4 HD1 PHE 4 -15.813 4.918 4.918 23 HD2 PHE 4 HD2 PHE 4 -18.037 6.267 6.267 24 HE1 PHE 4 HE1 PHE 4 -17.223 2.914 2.914 25 HE2 PHE 4 HE2 PHE 4 -19.445 4.262 4.262 26 HZ PHE 4 HZ PHE 4 -19.041 2.582 2.582 27 H ARG 5 H ARG 5 -17.296 10.262 10.262 28 HA ARG 5 HA ARG 5 -16.761 12.476 12.476 29 1HB ARG 5 2HB ARG 5 -14.757 13.215 13.215 30 2HB ARG 5 1HB ARG 5 -15.611 12.024 12.024 31 1HG ARG 5 2HG ARG 5 -13.422 10.959 10.959 32 2HG ARG 5 1HG ARG 5 -12.922 12.021 12.021 33 1HD ARG 5 2HD ARG 5 -14.381 10.585 10.585 34 2HD ARG 5 1HD ARG 5 -14.404 9.377 9.377 35 HE ARG 5 HE ARG 5 -12.122 10.136 10.136 36 1HH1 ARG 5 1HH2 ARG 5 -13.165 8.676 8.676 37 2HH1 ARG 5 2HH2 ARG 5 -11.714 7.752 7.752 38 1HH2 ARG 5 2HH1 ARG 5 -10.280 8.977 8.977 39 2HH2 ARG 5 1HH1 ARG 5 -10.049 7.927 7.927 40 H HIS 6 H HIS 6 -16.405 10.771 10.771 41 HA HIS 6 HA HIS 6 -15.841 10.848 10.848 42 1HB HIS 6 2HB HIS 6 -15.696 13.439 13.439 43 2HB HIS 6 1HB HIS 6 -13.956 13.204 13.204 44 HD1 HIS 6 HD1 HIS 6 -16.953 12.718 12.718 45 HD2 HIS 6 HD2 HIS 6 -12.900 13.033 13.033 46 HE1 HIS 6 HE1 HIS 6 -16.481 12.828 12.828 47 H ASP 7 H ASP 7 -14.701 9.041 9.041 48 HA ASP 7 HA ASP 7 -12.925 7.566 7.566 49 1HB ASP 7 2HB ASP 7 -13.338 7.798 7.798 50 2HB ASP 7 1HB ASP 7 -11.873 8.757 8.757 51 H SER 8 H SER 8 -12.609 9.551 9.551 52 HA SER 8 HA SER 8 -11.104 10.718 10.718 53 1HB SER 8 2HB SER 8 -9.803 8.428 8.428 54 2HB SER 8 1HB SER 8 -8.771 9.396 9.396 55 HG SER 8 HG SER 8 -8.818 9.321 9.321 56 H GLY 9 H GLY 9 -12.018 11.716 11.716 57 1HA GLY 9 2HA GLY 9 -11.793 13.861 13.861 58 2HA GLY 9 1HA GLY 9 -10.179 14.003 14.003 59 H TYR 10 H TYR 10 -9.198 11.515 11.515 60 HA TYR 10 HA TYR 10 -9.464 11.339 11.339 61 1HB TYR 10 2HB TYR 10 -7.579 12.530 12.530 62 2HB TYR 10 1HB TYR 10 -7.866 13.456 13.456 63 HD1 TYR 10 HD2 TYR 10 -6.769 12.223 12.223 64 HD2 TYR 10 HD1 TYR 10 -5.365 11.887 11.887 65 HE1 TYR 10 HE2 TYR 10 -4.546 11.612 11.612 66 HE2 TYR 10 HE1 TYR 10 -3.147 11.281 11.281 67 HH TYR 10 HH TYR 10 -2.078 11.828 11.828 68 H GLU 11 H GLU 11 -7.874 9.743 9.743 69 HA GLU 11 HA GLU 11 -6.324 8.033 8.033 70 1HB GLU 11 2HB GLU 11 -8.616 7.306 7.306 71 2HB GLU 11 1HB GLU 11 -9.085 7.004 7.004 72 1HG GLU 11 2HG GLU 11 -7.385 5.220 5.220 73 2HG GLU 11 1HG GLU 11 -6.753 5.605 5.605 74 H VAL 12 H VAL 12 -4.855 7.990 7.990 75 HA VAL 12 HA VAL 12 -4.978 8.097 8.097 76 HB VAL 12 HB VAL 12 -2.921 6.887 6.887 77 1HG1 VAL 12 3HG1 VAL 12 -2.763 8.013 8.013 78 2HG1 VAL 12 2HG1 VAL 12 -1.336 7.622 7.622 79 3HG1 VAL 12 1HG1 VAL 12 -2.450 6.350 6.350 80 1HG2 VAL 12 3HG2 VAL 12 -3.515 9.746 9.746 81 2HG2 VAL 12 2HG2 VAL 12 -3.233 9.063 9.063 82 3HG2 VAL 12 1HG2 VAL 12 -1.890 9.281 9.281 83 H HIS 13 H HIS 13 -4.338 5.364 5.364 84 HA HIS 13 HA HIS 13 -5.991 3.441 3.441 85 1HB HIS 13 2HB HIS 13 -4.528 3.463 3.463 86 2HB HIS 13 1HB HIS 13 -3.082 3.523 3.523 87 HD1 HIS 13 HD1 HIS 13 -2.475 1.251 1.251 88 HD2 HIS 13 HD2 HIS 13 -5.571 0.897 0.897 89 HE1 HIS 13 HE1 HIS 13 -2.772 -1.169 -1.169 90 H HIS 14 H HIS 14 -2.694 3.629 3.629 91 HA HIS 14 HA HIS 14 -3.254 2.671 2.671 92 1HB HIS 14 2HB HIS 14 -3.563 0.498 0.498 93 2HB HIS 14 1HB HIS 14 -1.890 0.638 0.638 94 HD1 HIS 14 HD1 HIS 14 -3.679 0.701 0.701 95 HD2 HIS 14 HD2 HIS 14 -0.253 -0.766 -0.766 96 HE1 HIS 14 HE1 HIS 14 -2.525 -0.548 -0.548 97 H GLN 15 H GLN 15 -0.355 1.326 1.326 98 HA GLN 15 HA GLN 15 1.824 1.889 1.889 99 1HB GLN 15 2HB GLN 15 0.625 4.225 4.225 100 2HB GLN 15 1HB GLN 15 2.272 4.395 4.395 101 1HG GLN 15 2HG GLN 15 1.357 1.943 1.943 102 2HG GLN 15 1HG GLN 15 1.945 3.384 3.384 103 1HE2 GLN 15 2HE2 GLN 15 4.574 0.885 0.885 104 2HE2 GLN 15 1HE2 GLN 15 2.901 0.610 0.610 105 H PHE 16 H PHE 16 0.360 1.898 1.898 106 HA PHE 16 HA PHE 16 1.486 3.868 3.868 107 1HB PHE 16 2HB PHE 16 -0.794 4.730 4.730 108 2HB PHE 16 1HB PHE 16 -1.455 3.107 3.107 109 HD1 PHE 16 HD2 PHE 16 0.746 4.863 4.863 110 HD2 PHE 16 HD1 PHE 16 -2.811 2.607 2.607 111 HE1 PHE 16 HE2 PHE 16 0.284 4.872 4.872 112 HE2 PHE 16 HE1 PHE 16 -3.266 2.620 2.620 113 HZ PHE 16 HZ PHE 16 -1.722 3.752 3.752 114 H LEU 17 H LEU 17 2.610 2.518 2.518 115 HA LEU 17 HA LEU 17 3.121 0.737 0.737 116 1HB LEU 17 2HB LEU 17 0.813 -0.894 -0.894 117 2HB LEU 17 1HB LEU 17 1.691 -1.204 -1.204 118 HG LEU 17 HG LEU 17 0.368 1.470 1.470 119 1HD1 LEU 17 3HD1 LEU 17 -1.231 -1.109 -1.109 120 2HD1 LEU 17 2HD1 LEU 17 -1.882 0.252 0.252 121 3HD1 LEU 17 1HD1 LEU 17 -1.510 0.423 0.423 122 1HD2 LEU 17 3HD2 LEU 17 1.511 0.464 0.464 123 2HD2 LEU 17 2HD2 LEU 17 -0.170 0.861 0.861 124 3HD2 LEU 17 1HD2 LEU 17 0.298 -0.809 -0.809 125 H VAL 18 H VAL 18 2.216 0.509 0.509 126 HA VAL 18 HA VAL 18 4.130 -1.672 -1.672 127 HB VAL 18 HB VAL 18 1.891 -0.395 -0.395 128 1HG1 VAL 18 1HG1 VAL 18 3.831 -2.641 -2.641 129 2HG1 VAL 18 3HG1 VAL 18 2.334 -2.338 -2.338 130 3HG1 VAL 18 2HG1 VAL 18 3.599 -1.127 -1.127 131 1HG2 VAL 18 2HG2 VAL 18 1.235 -1.910 -1.910 132 2HG2 VAL 18 1HG2 VAL 18 0.832 -2.621 -2.621 133 3HG2 VAL 18 3HG2 VAL 18 2.253 -3.171 -3.171 134 H PHE 19 H PHE 19 3.455 1.682 1.682 135 HA PHE 19 HA PHE 19 5.363 2.146 2.146 136 1HB PHE 19 2HB PHE 19 3.954 4.031 4.031 137 2HB PHE 19 1HB PHE 19 4.194 3.938 3.938 138 HD1 PHE 19 HD1 PHE 19 6.058 4.576 4.576 139 HD2 PHE 19 HD2 PHE 19 5.850 5.324 5.324 140 HE1 PHE 19 HE1 PHE 19 7.907 6.175 6.175 141 HE2 PHE 19 HE2 PHE 19 7.699 6.923 6.923 142 HZ PHE 19 HZ PHE 19 8.732 7.351 7.351 143 H PHE 20 H PHE 20 5.517 2.244 2.244 144 HA PHE 20 HA PHE 20 8.314 2.828 2.828 145 1HB PHE 20 2HB PHE 20 6.420 2.978 2.978 146 2HB PHE 20 1HB PHE 20 6.745 1.273 1.273 147 HD1 PHE 20 HD2 PHE 20 8.337 4.641 4.641 148 HD2 PHE 20 HD1 PHE 20 8.717 0.592 0.592 149 HE1 PHE 20 HE2 PHE 20 10.304 5.244 5.244 150 HE2 PHE 20 HE1 PHE 20 10.683 1.203 1.203 151 HZ PHE 20 HZ PHE 20 11.480 3.528 3.528 152 H ALA 21 H ALA 21 6.613 0.088 0.088 153 HA ALA 21 HA ALA 21 9.010 -1.585 -1.585 154 1HB ALA 21 1HB ALA 21 6.896 -2.117 -2.117 155 2HB ALA 21 3HB ALA 21 6.110 -2.501 -2.501 156 3HB ALA 21 2HB ALA 21 7.489 -3.460 -3.460 157 H GLU 22 H GLU 22 8.561 0.164 0.164 158 HA GLU 22 HA GLU 22 8.602 -1.659 -1.659 159 1HB GLU 22 2HB GLU 22 6.328 -0.788 -0.788 160 2HB GLU 22 1HB GLU 22 6.875 0.825 0.825 161 1HG GLU 22 2HG GLU 22 6.258 0.622 0.622 162 2HG GLU 22 1HG GLU 22 7.933 1.096 1.096 163 H ASP 23 H ASP 23 9.103 1.517 1.517 164 HA ASP 23 HA ASP 23 11.186 2.167 2.167 165 1HB ASP 23 2HB ASP 23 10.949 4.410 4.410 166 2HB ASP 23 1HB ASP 23 9.341 3.790 3.790 167 H VAL 24 H VAL 24 10.828 1.544 1.544 168 HA VAL 24 HA VAL 24 13.644 1.905 1.905 169 HB VAL 24 HB VAL 24 11.654 0.339 0.339 170 1HG1 VAL 24 3HG1 VAL 24 13.980 0.298 0.298 171 2HG1 VAL 24 2HG1 VAL 24 14.025 2.055 2.055 172 3HG1 VAL 24 1HG1 VAL 24 12.970 1.195 1.195 173 1HG2 VAL 24 3HG2 VAL 24 11.946 3.374 3.374 174 2HG2 VAL 24 2HG2 VAL 24 10.506 2.439 2.439 175 3HG2 VAL 24 1HG2 VAL 24 11.082 2.541 2.541 176 H GLY 25 H GLY 25 11.485 -0.881 -0.881 177 1HA GLY 25 2HA GLY 25 13.599 -2.591 -2.591 178 2HA GLY 25 1HA GLY 25 12.987 -3.075 -3.075 179 H SER 26 H SER 26 12.411 -4.981 -4.981 180 HA SER 26 HA SER 26 10.892 -6.255 -6.255 181 1HB SER 26 2HB SER 26 9.123 -4.555 -4.555 182 2HB SER 26 1HB SER 26 8.515 -5.961 -5.961 183 HG SER 26 HG SER 26 10.016 -5.882 -5.882 184 H ASN 27 H ASN 27 11.774 -3.993 -3.993 185 HA ASN 27 HA ASN 27 9.813 -2.459 -2.459 186 1HB ASN 27 2HB ASN 27 12.388 -2.266 -2.266 187 2HB ASN 27 1HB ASN 27 12.330 -3.542 -3.542 188 1HD2 ASN 27 2HD2 ASN 27 10.694 -1.451 -1.451 189 2HD2 ASN 27 1HD2 ASN 27 10.743 -3.056 -3.056 190 H LYS 28 H LYS 28 10.944 -5.661 -5.661 191 HA LYS 28 HA LYS 28 9.265 -6.066 -6.066 192 1HB LYS 28 2HB LYS 28 10.208 -8.484 -8.484 193 2HB LYS 28 1HB LYS 28 11.318 -7.219 -7.219 194 1HG LYS 28 2HG LYS 28 11.056 -7.621 -7.621 195 2HG LYS 28 1HG LYS 28 11.708 -8.993 -8.993 196 1HD LYS 28 2HD LYS 28 13.606 -7.842 -7.842 197 2HD LYS 28 1HD LYS 28 12.838 -6.270 -6.270 198 1HE LYS 28 2HE LYS 28 13.324 -7.855 -7.855 199 2HE LYS 28 1HE LYS 28 14.605 -6.887 -6.887 200 1HZ LYS 28 1HZ LYS 28 12.276 -5.353 -5.353 201 2HZ LYS 28 3HZ LYS 28 12.466 -6.037 -6.037 202 3HZ LYS 28 2HZ LYS 28 13.715 -5.108 -5.108 Start of MODEL 7 1 1H ASP 1 2H ASP 1 -25.296 -11.696 -11.696 2 2H ASP 1 1H ASP 1 -26.030 -11.095 -11.095 3 3H ASP 1 3H ASP 1 -24.788 -12.249 -12.249 4 HA ASP 1 HA ASP 1 -23.274 -10.681 -10.681 5 1HB ASP 1 2HB ASP 1 -23.976 -8.398 -8.398 6 2HB ASP 1 1HB ASP 1 -25.265 -9.407 -9.407 7 H ALA 2 H ALA 2 -22.289 -8.715 -8.715 8 HA ALA 2 HA ALA 2 -22.035 -9.490 -9.490 9 1HB ALA 2 2HB ALA 2 -20.149 -8.616 -8.616 10 2HB ALA 2 1HB ALA 2 -20.845 -7.021 -7.021 11 3HB ALA 2 3HB ALA 2 -20.215 -7.912 -7.912 12 H GLU 3 H GLU 3 -21.604 -7.194 -7.194 13 HA GLU 3 HA GLU 3 -24.317 -5.951 -5.951 14 1HB GLU 3 2HB GLU 3 -22.011 -6.053 -6.053 15 2HB GLU 3 1HB GLU 3 -23.599 -5.353 -5.353 16 1HG GLU 3 2HG GLU 3 -24.647 -7.571 -7.571 17 2HG GLU 3 1HG GLU 3 -23.082 -8.298 -8.298 18 H PHE 4 H PHE 4 -24.208 -4.302 -4.302 19 HA PHE 4 HA PHE 4 -21.809 -2.599 -2.599 20 1HB PHE 4 2HB PHE 4 -24.523 -2.604 -2.604 21 2HB PHE 4 1HB PHE 4 -23.224 -1.479 -1.479 22 HD1 PHE 4 HD2 PHE 4 -24.095 -5.108 -5.108 23 HD2 PHE 4 HD1 PHE 4 -21.313 -2.189 -2.189 24 HE1 PHE 4 HE2 PHE 4 -22.998 -6.804 -6.804 25 HE2 PHE 4 HE1 PHE 4 -20.225 -3.893 -3.893 26 HZ PHE 4 HZ PHE 4 -21.065 -6.204 -6.204 27 H ARG 5 H ARG 5 -22.591 -2.526 -2.526 28 HA ARG 5 HA ARG 5 -23.739 0.163 0.163 29 1HB ARG 5 2HB ARG 5 -25.270 -1.911 -1.911 30 2HB ARG 5 1HB ARG 5 -24.242 -2.077 -2.077 31 1HG ARG 5 2HG ARG 5 -24.634 0.358 0.358 32 2HG ARG 5 1HG ARG 5 -25.772 0.391 0.391 33 1HD ARG 5 2HD ARG 5 -26.024 -1.536 -1.536 34 2HD ARG 5 1HD ARG 5 -26.842 0.019 0.019 35 HE ARG 5 HE ARG 5 -27.643 -2.368 -2.368 36 1HH1 ARG 5 1HH2 ARG 5 -27.558 1.088 1.088 37 2HH1 ARG 5 2HH2 ARG 5 -28.934 1.179 1.179 38 1HH2 ARG 5 2HH1 ARG 5 -29.390 -2.281 -2.281 39 2HH2 ARG 5 1HH1 ARG 5 -29.986 -0.759 -0.759 40 H HIS 6 H HIS 6 -21.231 -0.097 -0.097 41 HA HIS 6 HA HIS 6 -19.094 0.248 0.248 42 1HB HIS 6 2HB HIS 6 -20.549 1.439 1.439 43 2HB HIS 6 1HB HIS 6 -19.020 1.956 1.956 44 HD1 HIS 6 HD1 HIS 6 -19.340 2.980 2.980 45 HD2 HIS 6 HD2 HIS 6 -22.764 2.734 2.734 46 HE1 HIS 6 HE1 HIS 6 -20.984 4.454 4.454 47 H ASP 7 H ASP 7 -20.049 -2.326 -2.326 48 HA ASP 7 HA ASP 7 -19.534 -3.076 -3.076 49 1HB ASP 7 2HB ASP 7 -19.924 -4.748 -4.748 50 2HB ASP 7 1HB ASP 7 -19.875 -5.398 -5.398 51 H SER 8 H SER 8 -17.436 -2.146 -2.146 52 HA SER 8 HA SER 8 -15.205 -2.977 -2.977 53 1HB SER 8 2HB SER 8 -15.218 -0.912 -0.912 54 2HB SER 8 1HB SER 8 -15.165 -1.965 -1.965 55 HG SER 8 HG SER 8 -13.173 -1.239 -1.239 56 H GLY 9 H GLY 9 -16.790 -4.322 -4.322 57 1HA GLY 9 2HA GLY 9 -16.681 -6.487 -6.487 58 2HA GLY 9 1HA GLY 9 -15.450 -6.894 -6.894 59 H TYR 10 H TYR 10 -14.119 -4.267 -4.267 60 HA TYR 10 HA TYR 10 -13.301 -5.041 -5.041 61 1HB TYR 10 2HB TYR 10 -11.999 -6.519 -6.519 62 2HB TYR 10 1HB TYR 10 -10.917 -5.143 -5.143 63 HD1 TYR 10 HD1 TYR 10 -12.428 -7.934 -7.934 64 HD2 TYR 10 HD2 TYR 10 -9.643 -4.714 -4.714 65 HE1 TYR 10 HE1 TYR 10 -11.512 -8.839 -8.839 66 HE2 TYR 10 HE2 TYR 10 -8.729 -5.620 -5.620 67 HH TYR 10 HH TYR 10 -9.592 -7.116 -7.116 68 H GLU 11 H GLU 11 -11.593 -3.778 -3.778 69 HA GLU 11 HA GLU 11 -10.524 -1.401 -1.401 70 1HB GLU 11 2HB GLU 11 -12.930 -0.591 -0.591 71 2HB GLU 11 1HB GLU 11 -12.899 -1.035 -1.035 72 1HG GLU 11 2HG GLU 11 -10.716 0.578 0.578 73 2HG GLU 11 1HG GLU 11 -11.483 1.237 1.237 74 H VAL 12 H VAL 12 -8.719 -1.830 -1.830 75 HA VAL 12 HA VAL 12 -8.272 -2.945 -2.945 76 HB VAL 12 HB VAL 12 -6.505 -1.358 -1.358 77 1HG1 VAL 12 2HG1 VAL 12 -5.643 -1.774 -1.774 78 2HG1 VAL 12 1HG1 VAL 12 -5.658 -3.484 -3.484 79 3HG1 VAL 12 3HG1 VAL 12 -4.591 -2.400 -2.400 80 1HG2 VAL 12 1HG2 VAL 12 -6.996 -4.362 -4.362 81 2HG2 VAL 12 3HG2 VAL 12 -7.404 -3.295 -3.295 82 3HG2 VAL 12 2HG2 VAL 12 -5.724 -3.627 -3.627 83 H HIS 13 H HIS 13 -8.496 0.252 0.252 84 HA HIS 13 HA HIS 13 -8.698 2.344 2.344 85 1HB HIS 13 2HB HIS 13 -10.316 0.792 0.792 86 2HB HIS 13 1HB HIS 13 -9.191 1.209 1.209 87 HD1 HIS 13 HD1 HIS 13 -8.946 4.142 4.142 88 HD2 HIS 13 HD2 HIS 13 -12.171 2.481 2.481 89 HE1 HIS 13 HE1 HIS 13 -10.478 6.003 6.003 90 H HIS 14 H HIS 14 -6.112 0.531 0.531 91 HA HIS 14 HA HIS 14 -4.579 2.762 2.762 92 1HB HIS 14 2HB HIS 14 -3.828 1.510 1.510 93 2HB HIS 14 1HB HIS 14 -5.398 2.289 2.289 94 HD1 HIS 14 HD1 HIS 14 -4.201 -1.162 -1.162 95 HD2 HIS 14 HD2 HIS 14 -7.295 0.612 0.612 96 HE1 HIS 14 HE1 HIS 14 -5.648 -2.990 -2.990 97 H GLN 15 H GLN 15 -2.417 2.477 2.477 98 HA GLN 15 HA GLN 15 -1.179 -0.117 -0.117 99 1HB GLN 15 2HB GLN 15 -0.598 0.169 0.169 100 2HB GLN 15 1HB GLN 15 -2.326 0.064 0.064 101 1HG GLN 15 2HG GLN 15 -2.535 2.024 2.024 102 2HG GLN 15 1HG GLN 15 -1.794 2.849 2.849 103 1HE2 GLN 15 2HE2 GLN 15 1.289 3.362 3.362 104 2HE2 GLN 15 1HE2 GLN 15 0.432 3.483 3.483 105 H PHE 16 H PHE 16 -0.889 2.389 2.389 106 HA PHE 16 HA PHE 16 1.415 3.832 3.832 107 1HB PHE 16 2HB PHE 16 0.031 4.892 4.892 108 2HB PHE 16 1HB PHE 16 0.131 3.508 3.508 109 HD1 PHE 16 HD1 PHE 16 2.150 6.267 6.267 110 HD2 PHE 16 HD2 PHE 16 1.915 3.337 3.337 111 HE1 PHE 16 HE1 PHE 16 4.107 7.259 7.259 112 HE2 PHE 16 HE2 PHE 16 3.871 4.333 4.333 113 HZ PHE 16 HZ PHE 16 4.971 6.295 6.295 114 H LEU 17 H LEU 17 1.012 1.215 1.215 115 HA LEU 17 HA LEU 17 3.713 0.899 0.899 116 1HB LEU 17 2HB LEU 17 1.586 -1.271 -1.271 117 2HB LEU 17 1HB LEU 17 3.011 -1.345 -1.345 118 HG LEU 17 HG LEU 17 1.796 1.063 1.063 119 1HD1 LEU 17 1HD1 LEU 17 -0.262 0.472 0.472 120 2HD1 LEU 17 3HD1 LEU 17 -0.396 -1.022 -1.022 121 3HD1 LEU 17 2HD1 LEU 17 -0.576 0.525 0.525 122 1HD2 LEU 17 2HD2 LEU 17 1.459 -1.717 -1.717 123 2HD2 LEU 17 1HD2 LEU 17 2.804 -0.625 -0.625 124 3HD2 LEU 17 3HD2 LEU 17 1.194 -0.202 -0.202 125 H VAL 18 H VAL 18 1.817 -0.302 -0.302 126 HA VAL 18 HA VAL 18 3.815 -2.045 -2.045 127 HB VAL 18 HB VAL 18 1.241 -0.856 -0.856 128 1HG1 VAL 18 1HG1 VAL 18 3.288 -2.582 -2.582 129 2HG1 VAL 18 3HG1 VAL 18 1.593 -2.911 -2.911 130 3HG1 VAL 18 2HG1 VAL 18 2.263 -1.332 -1.332 131 1HG2 VAL 18 2HG2 VAL 18 2.125 -3.496 -3.496 132 2HG2 VAL 18 1HG2 VAL 18 0.887 -2.400 -2.400 133 3HG2 VAL 18 3HG2 VAL 18 0.607 -3.345 -3.345 134 H PHE 19 H PHE 19 2.897 1.251 1.251 135 HA PHE 19 HA PHE 19 4.503 1.717 1.717 136 1HB PHE 19 2HB PHE 19 3.057 3.536 3.536 137 2HB PHE 19 1HB PHE 19 3.184 3.426 3.426 138 HD1 PHE 19 HD1 PHE 19 5.475 4.150 4.150 139 HD2 PHE 19 HD2 PHE 19 4.252 5.230 5.230 140 HE1 PHE 19 HE1 PHE 19 7.081 6.003 6.003 141 HE2 PHE 19 HE2 PHE 19 5.860 7.081 7.081 142 HZ PHE 19 HZ PHE 19 7.278 7.471 7.471 143 H PHE 20 H PHE 20 5.071 2.075 2.075 144 HA PHE 20 HA PHE 20 7.773 2.936 2.936 145 1HB PHE 20 2HB PHE 20 5.881 1.892 1.892 146 2HB PHE 20 1HB PHE 20 7.513 1.327 1.327 147 HD1 PHE 20 HD1 PHE 20 5.901 4.509 4.509 148 HD2 PHE 20 HD2 PHE 20 8.758 2.711 2.711 149 HE1 PHE 20 HE1 PHE 20 6.463 6.718 6.718 150 HE2 PHE 20 HE2 PHE 20 9.316 4.919 4.919 151 HZ PHE 20 HZ PHE 20 8.172 6.927 6.927 152 H ALA 21 H ALA 21 6.303 -0.214 -0.214 153 HA ALA 21 HA ALA 21 8.702 -1.715 -1.715 154 1HB ALA 21 1HB ALA 21 6.552 -2.506 -2.506 155 2HB ALA 21 3HB ALA 21 5.850 -2.397 -2.397 156 3HB ALA 21 2HB ALA 21 7.084 -3.602 -3.602 157 H GLU 22 H GLU 22 7.999 0.219 0.219 158 HA GLU 22 HA GLU 22 8.995 -1.545 -1.545 159 1HB GLU 22 2HB GLU 22 6.746 0.496 0.496 160 2HB GLU 22 1HB GLU 22 7.573 0.022 0.022 161 1HG GLU 22 2HG GLU 22 6.251 -1.948 -1.948 162 2HG GLU 22 1HG GLU 22 5.502 -1.351 -1.351 163 H ASP 23 H ASP 23 9.792 0.987 0.987 164 HA ASP 23 HA ASP 23 11.659 2.084 2.084 165 1HB ASP 23 2HB ASP 23 11.084 4.097 4.097 166 2HB ASP 23 1HB ASP 23 10.916 4.246 4.246 167 H VAL 24 H VAL 24 10.788 1.412 1.412 168 HA VAL 24 HA VAL 24 13.441 1.805 1.805 169 HB VAL 24 HB VAL 24 11.106 0.396 0.396 170 1HG1 VAL 24 1HG1 VAL 24 13.200 0.413 0.413 171 2HG1 VAL 24 3HG1 VAL 24 13.265 2.170 2.170 172 3HG1 VAL 24 2HG1 VAL 24 11.990 1.381 1.381 173 1HG2 VAL 24 2HG2 VAL 24 10.491 2.804 2.804 174 2HG2 VAL 24 1HG2 VAL 24 9.908 2.296 2.296 175 3HG2 VAL 24 3HG2 VAL 24 11.290 3.371 3.371 176 H GLY 25 H GLY 25 11.114 -0.606 -0.606 177 1HA GLY 25 2HA GLY 25 13.189 -2.764 -2.764 178 2HA GLY 25 1HA GLY 25 11.591 -3.061 -3.061 179 H SER 26 H SER 26 11.515 -4.687 -4.687 180 HA SER 26 HA SER 26 10.095 -3.694 -3.694 181 1HB SER 26 2HB SER 26 11.656 -5.087 -5.087 182 2HB SER 26 1HB SER 26 12.417 -3.641 -3.641 183 HG SER 26 HG SER 26 13.029 -6.218 -6.218 184 H ASN 27 H ASN 27 8.679 -4.745 -4.745 185 HA ASN 27 HA ASN 27 8.293 -7.620 -7.620 186 1HB ASN 27 2HB ASN 27 7.773 -8.102 -8.102 187 2HB ASN 27 1HB ASN 27 9.442 -7.610 -7.610 188 1HD2 ASN 27 2HD2 ASN 27 8.977 -4.394 -4.394 189 2HD2 ASN 27 1HD2 ASN 27 9.860 -5.172 -5.172 190 H LYS 28 H LYS 28 7.007 -4.615 -4.615 191 HA LYS 28 HA LYS 28 4.881 -3.741 -3.741 192 1HB LYS 28 2HB LYS 28 4.133 -6.659 -6.659 193 2HB LYS 28 1HB LYS 28 3.129 -5.274 -5.274 194 1HG LYS 28 2HG LYS 28 4.060 -5.279 -5.279 195 2HG LYS 28 1HG LYS 28 5.368 -4.433 -4.433 196 1HD LYS 28 2HD LYS 28 6.650 -6.112 -6.112 197 2HD LYS 28 1HD LYS 28 6.170 -7.018 -7.018 198 1HE LYS 28 2HE LYS 28 4.531 -7.062 -7.062 199 2HE LYS 28 1HE LYS 28 5.827 -8.200 -8.200 200 1HZ LYS 28 2HZ LYS 28 4.202 -8.114 -8.114 201 2HZ LYS 28 1HZ LYS 28 3.193 -8.278 -8.278 202 3HZ LYS 28 3HZ LYS 28 4.440 -9.397 -9.397 Start of MODEL 8 1 1H ASP 1 2H ASP 1 -18.131 -10.160 -10.160 2 2H ASP 1 1H ASP 1 -19.035 -11.586 -11.586 3 3H ASP 1 3H ASP 1 -17.552 -11.609 -11.609 4 HA ASP 1 HA ASP 1 -18.549 -11.183 -11.183 5 1HB ASP 1 2HB ASP 1 -21.091 -10.897 -10.897 6 2HB ASP 1 1HB ASP 1 -21.059 -11.074 -11.074 7 H ALA 2 H ALA 2 -18.457 -9.451 -9.451 8 HA ALA 2 HA ALA 2 -18.314 -7.241 -7.241 9 1HB ALA 2 3HB ALA 2 -20.835 -7.531 -7.531 10 2HB ALA 2 2HB ALA 2 -20.663 -6.773 -6.773 11 3HB ALA 2 1HB ALA 2 -20.274 -5.872 -5.872 12 H GLU 3 H GLU 3 -16.304 -7.308 -7.308 13 HA GLU 3 HA GLU 3 -16.169 -5.853 -5.853 14 1HB GLU 3 2HB GLU 3 -14.193 -7.301 -7.301 15 2HB GLU 3 1HB GLU 3 -13.599 -6.278 -6.278 16 1HG GLU 3 2HG GLU 3 -13.874 -8.743 -8.743 17 2HG GLU 3 1HG GLU 3 -14.641 -7.603 -7.603 18 H PHE 4 H PHE 4 -17.312 -4.350 -4.350 19 HA PHE 4 HA PHE 4 -15.759 -1.940 -1.940 20 1HB PHE 4 2HB PHE 4 -15.912 -1.757 -1.757 21 2HB PHE 4 1HB PHE 4 -14.668 -2.818 -2.818 22 HD1 PHE 4 HD1 PHE 4 -18.112 -2.773 -2.773 23 HD2 PHE 4 HD2 PHE 4 -14.761 -5.194 -5.194 24 HE1 PHE 4 HE1 PHE 4 -19.111 -4.674 -4.674 25 HE2 PHE 4 HE2 PHE 4 -15.766 -7.090 -7.090 26 HZ PHE 4 HZ PHE 4 -17.943 -6.836 -6.836 27 H ARG 5 H ARG 5 -18.317 -3.280 -3.280 28 HA ARG 5 HA ARG 5 -20.340 -1.758 -1.758 29 1HB ARG 5 2HB ARG 5 -20.742 -4.086 -4.086 30 2HB ARG 5 1HB ARG 5 -20.558 -3.540 -3.540 31 1HG ARG 5 2HG ARG 5 -22.623 -2.467 -2.467 32 2HG ARG 5 1HG ARG 5 -22.555 -2.037 -2.037 33 1HD ARG 5 2HD ARG 5 -22.963 -4.508 -4.508 34 2HD ARG 5 1HD ARG 5 -23.219 -4.769 -4.769 35 HE ARG 5 HE ARG 5 -25.315 -3.758 -3.758 36 1HH1 ARG 5 1HH2 ARG 5 -23.338 -2.927 -2.927 37 2HH1 ARG 5 2HH2 ARG 5 -24.628 -2.131 -2.131 38 1HH2 ARG 5 2HH1 ARG 5 -26.958 -2.757 -2.757 39 2HH2 ARG 5 1HH1 ARG 5 -26.708 -2.032 -2.032 40 H HIS 6 H HIS 6 -19.402 0.255 0.255 41 HA HIS 6 HA HIS 6 -19.397 2.348 2.348 42 1HB HIS 6 2HB HIS 6 -21.287 1.241 1.241 43 2HB HIS 6 1HB HIS 6 -21.166 2.886 2.886 44 HD1 HIS 6 HD1 HIS 6 -22.847 -0.258 -0.258 45 HD2 HIS 6 HD2 HIS 6 -22.217 3.250 3.250 46 HE1 HIS 6 HE1 HIS 6 -24.436 -0.235 -0.235 47 H ASP 7 H ASP 7 -17.230 1.708 1.708 48 HA ASP 7 HA ASP 7 -16.450 0.807 0.807 49 1HB ASP 7 2HB ASP 7 -14.180 0.813 0.813 50 2HB ASP 7 1HB ASP 7 -15.251 0.174 0.174 51 H SER 8 H SER 8 -17.907 3.253 3.253 52 HA SER 8 HA SER 8 -18.032 5.335 5.335 53 1HB SER 8 2HB SER 8 -15.328 4.718 4.718 54 2HB SER 8 1HB SER 8 -16.599 5.790 5.790 55 HG SER 8 HG SER 8 -17.672 3.407 3.407 56 H GLY 9 H GLY 9 -16.075 4.660 4.660 57 1HA GLY 9 2HA GLY 9 -15.585 7.372 7.372 58 2HA GLY 9 1HA GLY 9 -14.085 6.638 6.638 59 H TYR 10 H TYR 10 -13.032 5.243 5.243 60 HA TYR 10 HA TYR 10 -14.246 3.867 3.867 61 1HB TYR 10 2HB TYR 10 -13.495 6.485 6.485 62 2HB TYR 10 1HB TYR 10 -12.048 5.597 5.597 63 HD1 TYR 10 HD1 TYR 10 -15.625 6.076 6.076 64 HD2 TYR 10 HD2 TYR 10 -12.121 3.912 3.912 65 HE1 TYR 10 HE1 TYR 10 -16.727 5.326 5.326 66 HE2 TYR 10 HE2 TYR 10 -13.226 3.163 3.163 67 HH TYR 10 HH TYR 10 -16.054 2.906 2.906 68 H GLU 11 H GLU 11 -12.749 2.603 2.603 69 HA GLU 11 HA GLU 11 -10.026 2.194 2.194 70 1HB GLU 11 2HB GLU 11 -11.163 1.068 1.068 71 2HB GLU 11 1HB GLU 11 -12.196 0.180 0.180 72 1HG GLU 11 2HG GLU 11 -10.265 -1.192 -1.192 73 2HG GLU 11 1HG GLU 11 -10.284 -1.087 -1.087 74 H VAL 12 H VAL 12 -9.274 2.097 2.097 75 HA VAL 12 HA VAL 12 -10.627 0.731 0.731 76 HB VAL 12 HB VAL 12 -8.085 2.279 2.279 77 1HG1 VAL 12 3HG1 VAL 12 -8.004 0.610 0.610 78 2HG1 VAL 12 2HG1 VAL 12 -9.438 1.378 1.378 79 3HG1 VAL 12 1HG1 VAL 12 -7.934 2.276 2.276 80 1HG2 VAL 12 3HG2 VAL 12 -10.799 3.015 3.015 81 2HG2 VAL 12 2HG2 VAL 12 -10.014 3.712 3.712 82 3HG2 VAL 12 1HG2 VAL 12 -9.367 4.014 4.014 83 H HIS 13 H HIS 13 -7.505 0.720 0.720 84 HA HIS 13 HA HIS 13 -7.213 -2.079 -2.079 85 1HB HIS 13 2HB HIS 13 -5.326 -2.438 -2.438 86 2HB HIS 13 1HB HIS 13 -6.910 -2.278 -2.278 87 HD1 HIS 13 HD1 HIS 13 -6.085 1.039 1.039 88 HD2 HIS 13 HD2 HIS 13 -4.783 -1.506 -1.506 89 HE1 HIS 13 HE1 HIS 13 -5.099 2.450 2.450 90 H HIS 14 H HIS 14 -6.037 1.097 1.097 91 HA HIS 14 HA HIS 14 -4.281 2.270 2.270 92 1HB HIS 14 2HB HIS 14 -5.121 0.307 0.307 93 2HB HIS 14 1HB HIS 14 -4.017 1.642 1.642 94 HD1 HIS 14 HD1 HIS 14 -6.793 2.258 2.258 95 HD2 HIS 14 HD2 HIS 14 -6.022 2.904 2.904 96 HE1 HIS 14 HE1 HIS 14 -8.523 3.824 3.824 97 H GLN 15 H GLN 15 -3.223 0.919 0.919 98 HA GLN 15 HA GLN 15 -1.148 -0.918 -0.918 99 1HB GLN 15 2HB GLN 15 -0.692 -1.162 -1.162 100 2HB GLN 15 1HB GLN 15 -2.425 -1.106 -1.106 101 1HG GLN 15 2HG GLN 15 -2.315 0.405 0.405 102 2HG GLN 15 1HG GLN 15 -2.054 1.544 1.544 103 1HE2 GLN 15 2HE2 GLN 15 1.085 2.451 2.451 104 2HE2 GLN 15 1HE2 GLN 15 -0.283 2.869 2.869 105 H PHE 16 H PHE 16 -1.125 1.834 1.834 106 HA PHE 16 HA PHE 16 0.920 3.414 3.414 107 1HB PHE 16 2HB PHE 16 -0.306 4.482 4.482 108 2HB PHE 16 1HB PHE 16 -0.251 3.098 3.098 109 HD1 PHE 16 HD1 PHE 16 1.773 5.927 5.927 110 HD2 PHE 16 HD2 PHE 16 1.480 2.894 2.894 111 HE1 PHE 16 HE1 PHE 16 3.647 6.938 6.938 112 HE2 PHE 16 HE2 PHE 16 3.354 3.908 3.908 113 HZ PHE 16 HZ PHE 16 4.439 5.930 5.930 114 H LEU 17 H LEU 17 1.099 0.742 0.742 115 HA LEU 17 HA LEU 17 3.854 0.863 0.863 116 1HB LEU 17 2HB LEU 17 2.097 -1.608 -1.608 117 2HB LEU 17 1HB LEU 17 3.582 -1.517 -1.517 118 HG LEU 17 HG LEU 17 2.031 0.625 0.625 119 1HD1 LEU 17 1HD1 LEU 17 0.033 -0.312 -0.312 120 2HD1 LEU 17 3HD1 LEU 17 0.244 -1.825 -1.825 121 3HD1 LEU 17 2HD1 LEU 17 -0.160 -0.359 -0.359 122 1HD2 LEU 17 3HD2 LEU 17 2.325 -2.204 -2.204 123 2HD2 LEU 17 2HD2 LEU 17 3.459 -0.884 -0.884 124 3HD2 LEU 17 1HD2 LEU 17 1.849 -0.795 -0.795 125 H VAL 18 H VAL 18 2.044 -0.618 -0.618 126 HA VAL 18 HA VAL 18 4.246 -1.895 -1.895 127 HB VAL 18 HB VAL 18 1.547 -1.060 -1.060 128 1HG1 VAL 18 3HG1 VAL 18 3.536 -3.155 -3.155 129 2HG1 VAL 18 2HG1 VAL 18 1.938 -2.879 -2.879 130 3HG1 VAL 18 1HG1 VAL 18 3.172 -1.644 -1.644 131 1HG2 VAL 18 3HG2 VAL 18 2.548 -3.560 -3.560 132 2HG2 VAL 18 2HG2 VAL 18 1.284 -2.477 -2.477 133 3HG2 VAL 18 1HG2 VAL 18 1.012 -3.486 -3.486 134 H PHE 19 H PHE 19 2.643 1.160 1.160 135 HA PHE 19 HA PHE 19 3.913 2.103 2.103 136 1HB PHE 19 2HB PHE 19 2.462 3.791 3.791 137 2HB PHE 19 1HB PHE 19 2.530 3.322 3.322 138 HD1 PHE 19 HD2 PHE 19 4.500 5.140 5.140 139 HD2 PHE 19 HD1 PHE 19 3.669 4.739 4.739 140 HE1 PHE 19 HE2 PHE 19 5.870 7.118 7.118 141 HE2 PHE 19 HE1 PHE 19 5.037 6.712 6.712 142 HZ PHE 19 HZ PHE 19 6.144 7.907 7.907 143 H PHE 20 H PHE 20 5.043 2.079 2.079 144 HA PHE 20 HA PHE 20 7.586 3.317 3.317 145 1HB PHE 20 2HB PHE 20 6.126 2.305 2.305 146 2HB PHE 20 1HB PHE 20 7.838 1.965 1.965 147 HD1 PHE 20 HD1 PHE 20 9.163 4.264 4.264 148 HD2 PHE 20 HD2 PHE 20 5.643 4.178 4.178 149 HE1 PHE 20 HE1 PHE 20 9.568 6.580 6.580 150 HE2 PHE 20 HE2 PHE 20 6.061 6.507 6.507 151 HZ PHE 20 HZ PHE 20 8.018 7.707 7.707 152 H ALA 21 H ALA 21 6.504 0.044 0.044 153 HA ALA 21 HA ALA 21 8.828 -1.405 -1.405 154 1HB ALA 21 3HB ALA 21 6.501 -2.261 -2.261 155 2HB ALA 21 2HB ALA 21 6.280 -2.220 -2.220 156 3HB ALA 21 1HB ALA 21 7.476 -3.296 -3.296 157 H GLU 22 H GLU 22 7.062 -0.434 -0.434 158 HA GLU 22 HA GLU 22 8.514 -1.654 -1.654 159 1HB GLU 22 2HB GLU 22 7.211 1.099 1.099 160 2HB GLU 22 1HB GLU 22 7.634 0.162 0.162 161 1HG GLU 22 2HG GLU 22 5.301 -0.131 -0.131 162 2HG GLU 22 1HG GLU 22 5.421 -0.433 -0.433 163 H ASP 23 H ASP 23 9.669 0.812 0.812 164 HA ASP 23 HA ASP 23 12.142 1.005 1.005 165 1HB ASP 23 2HB ASP 23 10.391 2.858 2.858 166 2HB ASP 23 1HB ASP 23 10.733 3.540 3.540 167 H VAL 24 H VAL 24 11.280 -0.188 -0.188 168 HA VAL 24 HA VAL 24 13.130 1.166 1.166 169 HB VAL 24 HB VAL 24 10.371 0.103 0.103 170 1HG1 VAL 24 3HG1 VAL 24 12.514 0.618 0.618 171 2HG1 VAL 24 2HG1 VAL 24 10.802 0.580 0.580 172 3HG1 VAL 24 1HG1 VAL 24 11.583 -0.857 -0.857 173 1HG2 VAL 24 1HG2 VAL 24 10.772 2.584 2.584 174 2HG2 VAL 24 3HG2 VAL 24 9.896 2.294 2.294 175 3HG2 VAL 24 2HG2 VAL 24 11.592 2.730 2.730 176 H GLY 25 H GLY 25 11.669 -1.759 -1.759 177 1HA GLY 25 2HA GLY 25 13.083 -3.609 -3.609 178 2HA GLY 25 1HA GLY 25 12.195 -4.017 -4.017 179 H SER 26 H SER 26 15.207 -2.643 -2.643 180 HA SER 26 HA SER 26 16.626 -2.702 -2.702 181 1HB SER 26 2HB SER 26 17.683 -2.667 -2.667 182 2HB SER 26 1HB SER 26 18.626 -2.257 -2.257 183 HG SER 26 HG SER 26 16.839 -0.768 -0.768 184 H ASN 27 H ASN 27 15.837 -5.134 -5.134 185 HA ASN 27 HA ASN 27 16.236 -7.409 -7.409 186 1HB ASN 27 2HB ASN 27 16.002 -7.049 -7.049 187 2HB ASN 27 1HB ASN 27 17.748 -7.233 -7.233 188 1HD2 ASN 27 2HD2 ASN 27 15.419 -10.467 -10.467 189 2HD2 ASN 27 1HD2 ASN 27 14.779 -8.902 -8.902 190 H LYS 28 H LYS 28 18.535 -5.183 -5.183 191 HA LYS 28 HA LYS 28 20.374 -6.874 -6.874 192 1HB LYS 28 2HB LYS 28 22.390 -6.345 -6.345 193 2HB LYS 28 1HB LYS 28 21.269 -7.489 -7.489 194 1HG LYS 28 2HG LYS 28 20.498 -4.761 -4.761 195 2HG LYS 28 1HG LYS 28 22.188 -5.029 -5.029 196 1HD LYS 28 2HD LYS 28 21.651 -7.035 -7.035 197 2HD LYS 28 1HD LYS 28 19.967 -6.935 -6.935 198 1HE LYS 28 2HE LYS 28 20.437 -4.396 -4.396 199 2HE LYS 28 1HE LYS 28 21.418 -5.449 -5.449 200 1HZ LYS 28 2HZ LYS 28 18.958 -6.697 -6.697 201 2HZ LYS 28 1HZ LYS 28 18.655 -5.089 -5.089 202 3HZ LYS 28 3HZ LYS 28 19.604 -6.083 -6.083 Start of MODEL 9 1 1H ASP 1 3H ASP 1 -13.577 -14.810 -14.810 2 2H ASP 1 2H ASP 1 -13.302 -16.385 -16.385 3 3H ASP 1 1H ASP 1 -14.660 -15.516 -15.516 4 HA ASP 1 HA ASP 1 -13.545 -14.697 -14.697 5 1HB ASP 1 2HB ASP 1 -11.139 -16.130 -16.130 6 2HB ASP 1 1HB ASP 1 -11.183 -15.483 -15.483 7 H ALA 2 H ALA 2 -12.380 -12.903 -12.903 8 HA ALA 2 HA ALA 2 -10.608 -11.491 -11.491 9 1HB ALA 2 1HB ALA 2 -13.297 -10.309 -10.309 10 2HB ALA 2 3HB ALA 2 -12.031 -9.416 -9.416 11 3HB ALA 2 2HB ALA 2 -12.831 -10.759 -10.759 12 H GLU 3 H GLU 3 -9.099 -10.478 -10.478 13 HA GLU 3 HA GLU 3 -9.320 -10.348 -10.348 14 1HB GLU 3 2HB GLU 3 -6.908 -9.831 -9.831 15 2HB GLU 3 1HB GLU 3 -7.246 -11.177 -11.177 16 1HG GLU 3 2HG GLU 3 -6.152 -10.019 -10.019 17 2HG GLU 3 1HG GLU 3 -7.565 -8.988 -8.988 18 H PHE 4 H PHE 4 -10.782 -8.582 -8.582 19 HA PHE 4 HA PHE 4 -11.536 -6.382 -6.382 20 1HB PHE 4 2HB PHE 4 -10.385 -6.074 -6.074 21 2HB PHE 4 1HB PHE 4 -11.787 -5.263 -5.263 22 HD1 PHE 4 HD2 PHE 4 -13.820 -6.706 -6.706 23 HD2 PHE 4 HD1 PHE 4 -10.622 -8.206 -8.206 24 HE1 PHE 4 HE2 PHE 4 -15.250 -8.545 -8.545 25 HE2 PHE 4 HE1 PHE 4 -12.057 -10.041 -10.041 26 HZ PHE 4 HZ PHE 4 -14.373 -10.216 -10.216 27 H ARG 5 H ARG 5 -9.475 -6.495 -6.495 28 HA ARG 5 HA ARG 5 -7.315 -4.719 -4.719 29 1HB ARG 5 2HB ARG 5 -7.310 -6.845 -6.845 30 2HB ARG 5 1HB ARG 5 -7.809 -5.729 -5.729 31 1HG ARG 5 2HG ARG 5 -5.805 -4.472 -4.472 32 2HG ARG 5 1HG ARG 5 -5.429 -5.040 -5.040 33 1HD ARG 5 2HD ARG 5 -5.572 -7.151 -7.151 34 2HD ARG 5 1HD ARG 5 -4.202 -6.048 -6.048 35 HE ARG 5 HE ARG 5 -4.498 -6.941 -6.941 36 1HH1 ARG 5 1HH2 ARG 5 -3.692 -8.122 -8.122 37 2HH1 ARG 5 2HH2 ARG 5 -2.652 -9.368 -9.368 38 1HH2 ARG 5 2HH1 ARG 5 -3.168 -8.524 -8.524 39 2HH2 ARG 5 1HH1 ARG 5 -2.357 -9.603 -9.603 40 H HIS 6 H HIS 6 -8.969 -3.057 -3.057 41 HA HIS 6 HA HIS 6 -8.872 -0.973 -0.973 42 1HB HIS 6 2HB HIS 6 -11.418 -2.555 -2.555 43 2HB HIS 6 1HB HIS 6 -11.610 -0.811 -0.811 44 HD1 HIS 6 HD1 HIS 6 -10.075 0.143 0.143 45 HD2 HIS 6 HD2 HIS 6 -11.618 -3.630 -3.630 46 HE1 HIS 6 HE1 HIS 6 -10.125 -0.442 -0.442 47 H ASP 7 H ASP 7 -10.972 -1.925 -1.925 48 HA ASP 7 HA ASP 7 -11.512 -0.946 -0.946 49 1HB ASP 7 2HB ASP 7 -9.182 -1.671 -1.671 50 2HB ASP 7 1HB ASP 7 -8.543 -0.183 -0.183 51 H SER 8 H SER 8 -12.545 0.431 0.431 52 HA SER 8 HA SER 8 -11.795 3.094 3.094 53 1HB SER 8 2HB SER 8 -14.292 3.414 3.414 54 2HB SER 8 1HB SER 8 -13.555 2.009 2.009 55 HG SER 8 HG SER 8 -14.863 0.824 0.824 56 H GLY 9 H GLY 9 -13.511 1.698 1.698 57 1HA GLY 9 2HA GLY 9 -14.191 4.307 4.307 58 2HA GLY 9 1HA GLY 9 -14.650 2.726 2.726 59 H TYR 10 H TYR 10 -11.358 3.046 3.046 60 HA TYR 10 HA TYR 10 -9.400 3.092 3.092 61 1HB TYR 10 2HB TYR 10 -9.275 5.141 5.141 62 2HB TYR 10 1HB TYR 10 -11.014 5.254 5.254 63 HD1 TYR 10 HD1 TYR 10 -7.891 4.355 4.355 64 HD2 TYR 10 HD2 TYR 10 -12.099 4.847 4.847 65 HE1 TYR 10 HE1 TYR 10 -7.651 4.266 4.266 66 HE2 TYR 10 HE2 TYR 10 -11.853 4.754 4.754 67 HH TYR 10 HH TYR 10 -10.104 3.701 3.701 68 H GLU 11 H GLU 11 -8.277 2.322 2.322 69 HA GLU 11 HA GLU 11 -9.333 1.043 1.043 70 1HB GLU 11 2HB GLU 11 -10.252 -0.667 -0.667 71 2HB GLU 11 1HB GLU 11 -8.684 -0.795 -0.795 72 1HG GLU 11 2HG GLU 11 -9.113 -2.679 -2.679 73 2HG GLU 11 1HG GLU 11 -7.698 -1.749 -1.749 74 H VAL 12 H VAL 12 -7.650 1.015 1.015 75 HA VAL 12 HA VAL 12 -4.953 0.817 0.817 76 HB VAL 12 HB VAL 12 -6.079 2.835 2.835 77 1HG1 VAL 12 3HG1 VAL 12 -3.129 2.097 2.097 78 2HG1 VAL 12 2HG1 VAL 12 -3.639 3.677 3.677 79 3HG1 VAL 12 1HG1 VAL 12 -4.057 2.242 2.242 80 1HG2 VAL 12 1HG2 VAL 12 -6.029 3.267 3.267 81 2HG2 VAL 12 3HG2 VAL 12 -5.067 4.429 4.429 82 3HG2 VAL 12 2HG2 VAL 12 -4.278 3.116 3.116 83 H HIS 13 H HIS 13 -7.048 0.412 0.412 84 HA HIS 13 HA HIS 13 -7.204 -1.139 -1.139 85 1HB HIS 13 2HB HIS 13 -4.468 -2.217 -2.217 86 2HB HIS 13 1HB HIS 13 -5.591 -2.972 -2.972 87 HD1 HIS 13 HD1 HIS 13 -8.008 -3.494 -3.494 88 HD2 HIS 13 HD2 HIS 13 -4.845 -3.013 -3.013 89 HE1 HIS 13 HE1 HIS 13 -8.680 -4.505 -4.505 90 H HIS 14 H HIS 14 -3.854 -0.020 -0.020 91 HA HIS 14 HA HIS 14 -3.828 1.673 1.673 92 1HB HIS 14 2HB HIS 14 -2.336 0.320 0.320 93 2HB HIS 14 1HB HIS 14 -3.893 -0.461 -0.461 94 HD1 HIS 14 HD1 HIS 14 -3.754 -2.256 -2.256 95 HD2 HIS 14 HD2 HIS 14 -0.274 -1.427 -1.427 96 HE1 HIS 14 HE1 HIS 14 -2.198 -4.095 -4.095 97 H GLN 15 H GLN 15 -1.696 2.478 2.478 98 HA GLN 15 HA GLN 15 0.608 1.835 1.835 99 1HB GLN 15 2HB GLN 15 0.615 4.100 4.100 100 2HB GLN 15 1HB GLN 15 -0.605 2.986 2.986 101 1HG GLN 15 2HG GLN 15 -2.371 4.259 4.259 102 2HG GLN 15 1HG GLN 15 -1.516 4.778 4.778 103 1HE2 GLN 15 2HE2 GLN 15 0.080 7.554 7.554 104 2HE2 GLN 15 1HE2 GLN 15 0.337 6.387 6.387 105 H PHE 16 H PHE 16 0.363 1.853 1.853 106 HA PHE 16 HA PHE 16 1.931 4.187 4.187 107 1HB PHE 16 2HB PHE 16 -0.286 4.559 4.559 108 2HB PHE 16 1HB PHE 16 -0.518 2.847 2.847 109 HD1 PHE 16 HD2 PHE 16 1.947 5.545 5.545 110 HD2 PHE 16 HD1 PHE 16 -0.284 2.153 2.153 111 HE1 PHE 16 HE2 PHE 16 2.837 5.822 5.822 112 HE2 PHE 16 HE1 PHE 16 0.610 2.435 2.435 113 HZ PHE 16 HZ PHE 16 2.171 4.269 4.269 114 H LEU 17 H LEU 17 0.715 1.008 1.008 115 HA LEU 17 HA LEU 17 2.980 0.142 0.142 116 1HB LEU 17 2HB LEU 17 0.890 -1.569 -1.569 117 2HB LEU 17 1HB LEU 17 1.930 -2.099 -2.099 118 HG LEU 17 HG LEU 17 0.708 0.115 0.115 119 1HD1 LEU 17 2HD1 LEU 17 -1.338 -1.242 -1.242 120 2HD1 LEU 17 1HD1 LEU 17 -1.754 -0.175 -0.175 121 3HD1 LEU 17 3HD1 LEU 17 -0.871 0.450 0.450 122 1HD2 LEU 17 1HD2 LEU 17 0.993 -2.129 -2.129 123 2HD2 LEU 17 3HD2 LEU 17 -0.641 -1.537 -1.537 124 3HD2 LEU 17 2HD2 LEU 17 -0.313 -2.757 -2.757 125 H VAL 18 H VAL 18 1.835 -0.112 -0.112 126 HA VAL 18 HA VAL 18 4.043 -1.712 -1.712 127 HB VAL 18 HB VAL 18 1.557 -0.446 -0.446 128 1HG1 VAL 18 1HG1 VAL 18 3.972 -1.006 -1.006 129 2HG1 VAL 18 3HG1 VAL 18 2.328 -0.899 -0.899 130 3HG1 VAL 18 2HG1 VAL 18 3.081 0.502 0.502 131 1HG2 VAL 18 1HG2 VAL 18 1.841 -2.842 -2.842 132 2HG2 VAL 18 3HG2 VAL 18 1.361 -2.702 -2.702 133 3HG2 VAL 18 2HG2 VAL 18 3.036 -3.046 -3.046 134 H PHE 19 H PHE 19 3.122 1.656 1.656 135 HA PHE 19 HA PHE 19 5.274 2.559 2.559 136 1HB PHE 19 2HB PHE 19 3.304 3.977 3.977 137 2HB PHE 19 1HB PHE 19 3.930 4.107 4.107 138 HD1 PHE 19 HD2 PHE 19 5.280 4.441 4.441 139 HD2 PHE 19 HD1 PHE 19 5.116 6.107 6.107 140 HE1 PHE 19 HE2 PHE 19 6.722 6.284 6.284 141 HE2 PHE 19 HE1 PHE 19 6.561 7.951 7.951 142 HZ PHE 19 HZ PHE 19 7.365 8.043 8.043 143 H PHE 20 H PHE 20 5.172 1.474 1.474 144 HA PHE 20 HA PHE 20 7.758 2.642 2.642 145 1HB PHE 20 2HB PHE 20 5.767 2.551 2.551 146 2HB PHE 20 1HB PHE 20 5.891 0.804 0.804 147 HD1 PHE 20 HD1 PHE 20 8.250 3.727 3.727 148 HD2 PHE 20 HD2 PHE 20 6.943 -0.055 -0.055 149 HE1 PHE 20 HE1 PHE 20 9.872 3.878 3.878 150 HE2 PHE 20 HE2 PHE 20 8.566 0.107 0.107 151 HZ PHE 20 HZ PHE 20 10.034 2.073 2.073 152 H ALA 21 H ALA 21 6.855 -0.098 -0.098 153 HA ALA 21 HA ALA 21 9.332 -1.425 -1.425 154 1HB ALA 21 2HB ALA 21 7.253 -2.521 -2.521 155 2HB ALA 21 1HB ALA 21 6.753 -2.830 -2.830 156 3HB ALA 21 3HB ALA 21 8.211 -3.588 -3.588 157 H GLU 22 H GLU 22 7.250 -0.830 -0.830 158 HA GLU 22 HA GLU 22 8.739 -2.424 -2.424 159 1HB GLU 22 2HB GLU 22 6.445 -2.014 -2.014 160 2HB GLU 22 1HB GLU 22 6.553 -0.315 -0.315 161 1HG GLU 22 2HG GLU 22 8.263 -1.323 -1.323 162 2HG GLU 22 1HG GLU 22 6.530 -1.215 -1.215 163 H ASP 23 H ASP 23 8.589 0.827 0.827 164 HA ASP 23 HA ASP 23 10.678 1.816 1.816 165 1HB ASP 23 2HB ASP 23 9.317 3.319 3.319 166 2HB ASP 23 1HB ASP 23 10.133 4.007 4.007 167 H VAL 24 H VAL 24 10.124 1.829 1.829 168 HA VAL 24 HA VAL 24 12.892 2.351 2.351 169 HB VAL 24 HB VAL 24 10.932 1.396 1.396 170 1HG1 VAL 24 2HG1 VAL 24 12.983 3.628 3.628 171 2HG1 VAL 24 1HG1 VAL 24 11.985 3.165 3.165 172 3HG1 VAL 24 3HG1 VAL 24 13.169 2.041 2.041 173 1HG2 VAL 24 3HG2 VAL 24 10.702 4.075 4.075 174 2HG2 VAL 24 2HG2 VAL 24 9.478 2.821 2.821 175 3HG2 VAL 24 1HG2 VAL 24 9.965 3.718 3.718 176 H GLY 25 H GLY 25 10.725 -0.344 -0.344 177 1HA GLY 25 2HA GLY 25 11.182 -2.657 -2.657 178 2HA GLY 25 1HA GLY 25 12.806 -2.353 -2.353 179 H SER 26 H SER 26 11.144 -0.781 -0.781 180 HA SER 26 HA SER 26 13.272 -0.635 -0.635 181 1HB SER 26 2HB SER 26 10.312 -0.815 -0.815 182 2HB SER 26 1HB SER 26 11.575 0.009 0.009 183 HG SER 26 HG SER 26 10.196 0.909 0.909 184 H ASN 27 H ASN 27 10.949 -3.147 -3.147 185 HA ASN 27 HA ASN 27 12.234 -4.812 -4.812 186 1HB ASN 27 2HB ASN 27 10.115 -6.028 -6.028 187 2HB ASN 27 1HB ASN 27 9.765 -4.311 -4.311 188 1HD2 ASN 27 2HD2 ASN 27 8.112 -6.447 -6.447 189 2HD2 ASN 27 1HD2 ASN 27 8.900 -7.139 -7.139 190 H LYS 28 H LYS 28 11.573 -4.537 -4.537 191 HA LYS 28 HA LYS 28 12.007 -7.302 -7.302 192 1HB LYS 28 2HB LYS 28 12.365 -4.866 -4.866 193 2HB LYS 28 1HB LYS 28 11.984 -6.499 -6.499 194 1HG LYS 28 2HG LYS 28 10.154 -4.715 -4.715 195 2HG LYS 28 1HG LYS 28 9.991 -4.998 -4.998 196 1HD LYS 28 2HD LYS 28 9.699 -7.456 -7.456 197 2HD LYS 28 1HD LYS 28 9.792 -7.143 -7.143 198 1HE LYS 28 2HE LYS 28 7.443 -7.268 -7.268 199 2HE LYS 28 1HE LYS 28 7.798 -5.593 -5.593 200 1HZ LYS 28 1HZ LYS 28 8.322 -6.015 -6.015 201 2HZ LYS 28 3HZ LYS 28 6.785 -6.644 -6.644 202 3HZ LYS 28 2HZ LYS 28 7.141 -5.024 -5.024 Start of MODEL 10 1 1H ASP 1 3H ASP 1 -26.336 -7.710 -7.710 2 2H ASP 1 2H ASP 1 -27.389 -6.982 -6.982 3 3H ASP 1 1H ASP 1 -27.757 -6.955 -6.955 4 HA ASP 1 HA ASP 1 -26.699 -5.069 -5.069 5 1HB ASP 1 2HB ASP 1 -27.356 -4.453 -4.453 6 2HB ASP 1 1HB ASP 1 -26.095 -5.445 -5.445 7 H ALA 2 H ALA 2 -24.670 -4.049 -4.049 8 HA ALA 2 HA ALA 2 -22.199 -5.588 -5.588 9 1HB ALA 2 3HB ALA 2 -23.446 -5.894 -5.894 10 2HB ALA 2 2HB ALA 2 -22.503 -4.444 -4.444 11 3HB ALA 2 1HB ALA 2 -21.699 -5.912 -5.912 12 H GLU 3 H GLU 3 -20.438 -4.196 -4.196 13 HA GLU 3 HA GLU 3 -20.762 -1.452 -1.452 14 1HB GLU 3 2HB GLU 3 -18.449 -3.336 -3.336 15 2HB GLU 3 1HB GLU 3 -18.116 -1.614 -1.614 16 1HG GLU 3 2HG GLU 3 -17.905 -2.782 -2.782 17 2HG GLU 3 1HG GLU 3 -18.853 -1.309 -1.309 18 H PHE 4 H PHE 4 -21.836 -0.465 -0.465 19 HA PHE 4 HA PHE 4 -21.089 -0.530 -0.530 20 1HB PHE 4 2HB PHE 4 -23.086 1.426 1.426 21 2HB PHE 4 1HB PHE 4 -23.141 0.613 0.613 22 HD1 PHE 4 HD1 PHE 4 -23.185 -2.144 -2.144 23 HD2 PHE 4 HD2 PHE 4 -24.685 0.750 0.750 24 HE1 PHE 4 HE1 PHE 4 -24.687 -3.827 -3.827 25 HE2 PHE 4 HE2 PHE 4 -26.181 -0.938 -0.938 26 HZ PHE 4 HZ PHE 4 -26.185 -3.227 -3.227 27 H ARG 5 H ARG 5 -19.014 0.177 0.177 28 HA ARG 5 HA ARG 5 -17.377 1.734 1.734 29 1HB ARG 5 2HB ARG 5 -16.809 3.086 3.086 30 2HB ARG 5 1HB ARG 5 -17.485 1.584 1.584 31 1HG ARG 5 2HG ARG 5 -19.531 2.608 2.608 32 2HG ARG 5 1HG ARG 5 -19.245 4.053 4.053 33 1HD ARG 5 2HD ARG 5 -18.746 4.719 4.719 34 2HD ARG 5 1HD ARG 5 -17.152 4.410 4.410 35 HE ARG 5 HE ARG 5 -18.620 2.734 2.734 36 1HH1 ARG 5 2HH1 ARG 5 -15.830 3.126 3.126 37 2HH1 ARG 5 1HH1 ARG 5 -14.919 1.928 1.928 38 1HH2 ARG 5 1HH2 ARG 5 -17.474 1.224 1.224 39 2HH2 ARG 5 2HH2 ARG 5 -15.856 0.836 0.836 40 H HIS 6 H HIS 6 -19.966 2.359 2.359 41 HA HIS 6 HA HIS 6 -19.335 4.824 4.824 42 1HB HIS 6 2HB HIS 6 -21.251 6.232 6.232 43 2HB HIS 6 1HB HIS 6 -20.094 5.896 5.896 44 HD1 HIS 6 HD1 HIS 6 -21.374 5.487 5.487 45 HD2 HIS 6 HD2 HIS 6 -23.354 3.803 3.803 46 HE1 HIS 6 HE1 HIS 6 -23.366 4.379 4.379 47 H ASP 7 H ASP 7 -20.697 1.980 1.980 48 HA ASP 7 HA ASP 7 -23.119 2.492 2.492 49 1HB ASP 7 2HB ASP 7 -22.626 0.493 0.493 50 2HB ASP 7 1HB ASP 7 -21.625 -0.124 -0.124 51 H SER 8 H SER 8 -20.505 3.369 3.369 52 HA SER 8 HA SER 8 -19.225 3.519 3.519 53 1HB SER 8 2HB SER 8 -20.602 4.025 4.025 54 2HB SER 8 1HB SER 8 -21.510 4.568 4.568 55 HG SER 8 HG SER 8 -22.134 2.666 2.666 56 H GLY 9 H GLY 9 -19.758 0.687 0.687 57 1HA GLY 9 2HA GLY 9 -19.888 -1.103 -1.103 58 2HA GLY 9 1HA GLY 9 -19.172 -1.487 -1.487 59 H TYR 10 H TYR 10 -16.994 -0.333 -0.333 60 HA TYR 10 HA TYR 10 -15.402 0.130 0.130 61 1HB TYR 10 2HB TYR 10 -15.684 -2.554 -2.554 62 2HB TYR 10 1HB TYR 10 -14.280 -2.188 -2.188 63 HD1 TYR 10 HD1 TYR 10 -15.638 -2.068 -2.068 64 HD2 TYR 10 HD2 TYR 10 -12.150 -1.672 -1.672 65 HE1 TYR 10 HE1 TYR 10 -14.253 -2.066 -2.066 66 HE2 TYR 10 HE2 TYR 10 -10.763 -1.670 -1.670 67 HH TYR 10 HH TYR 10 -11.439 -2.780 -2.780 68 H GLU 11 H GLU 11 -13.118 0.422 0.422 69 HA GLU 11 HA GLU 11 -12.013 0.833 0.833 70 1HB GLU 11 2HB GLU 11 -13.626 2.763 2.763 71 2HB GLU 11 1HB GLU 11 -13.096 3.327 3.327 72 1HG GLU 11 2HG GLU 11 -10.830 2.986 2.986 73 2HG GLU 11 1HG GLU 11 -12.041 4.096 4.096 74 H VAL 12 H VAL 12 -9.976 0.690 0.690 75 HA VAL 12 HA VAL 12 -8.927 1.042 1.042 76 HB VAL 12 HB VAL 12 -7.971 -0.344 -0.344 77 1HG1 VAL 12 3HG1 VAL 12 -6.501 0.112 0.112 78 2HG1 VAL 12 2HG1 VAL 12 -6.116 -1.264 -1.264 79 3HG1 VAL 12 1HG1 VAL 12 -5.893 0.360 0.360 80 1HG2 VAL 12 3HG2 VAL 12 -9.755 -1.478 -1.478 81 2HG2 VAL 12 2HG2 VAL 12 -8.263 -2.395 -2.395 82 3HG2 VAL 12 1HG2 VAL 12 -8.751 -1.407 -1.407 83 H HIS 13 H HIS 13 -7.812 1.553 1.553 84 HA HIS 13 HA HIS 13 -6.530 3.185 3.185 85 1HB HIS 13 2HB HIS 13 -8.754 4.366 4.366 86 2HB HIS 13 1HB HIS 13 -7.619 5.301 5.301 87 HD1 HIS 13 HD1 HIS 13 -5.507 6.075 6.075 88 HD2 HIS 13 HD2 HIS 13 -9.323 5.653 5.653 89 HE1 HIS 13 HE1 HIS 13 -5.629 7.362 7.362 90 H HIS 14 H HIS 14 -5.705 2.215 2.215 91 HA HIS 14 HA HIS 14 -3.815 4.263 4.263 92 1HB HIS 14 2HB HIS 14 -4.108 1.364 1.364 93 2HB HIS 14 1HB HIS 14 -3.184 2.620 2.620 94 HD1 HIS 14 HD1 HIS 14 -6.138 1.097 1.097 95 HD2 HIS 14 HD2 HIS 14 -5.315 5.064 5.064 96 HE1 HIS 14 HE1 HIS 14 -7.990 2.327 2.327 97 H GLN 15 H GLN 15 -2.970 0.879 0.879 98 HA GLN 15 HA GLN 15 -1.092 -0.116 -0.116 99 1HB GLN 15 2HB GLN 15 -2.137 1.769 1.769 100 2HB GLN 15 1HB GLN 15 -0.685 0.861 0.861 101 1HG GLN 15 2HG GLN 15 -3.158 -0.533 -0.533 102 2HG GLN 15 1HG GLN 15 -2.983 -0.203 -0.203 103 1HE2 GLN 15 2HE2 GLN 15 -0.244 -2.500 -2.500 104 2HE2 GLN 15 1HE2 GLN 15 -0.871 -1.037 -1.037 105 H PHE 16 H PHE 16 -0.690 2.328 2.328 106 HA PHE 16 HA PHE 16 1.589 3.761 3.761 107 1HB PHE 16 2HB PHE 16 0.490 4.885 4.885 108 2HB PHE 16 1HB PHE 16 0.335 3.426 3.426 109 HD1 PHE 16 HD1 PHE 16 2.890 5.812 5.812 110 HD2 PHE 16 HD2 PHE 16 1.938 2.975 2.975 111 HE1 PHE 16 HE1 PHE 16 4.953 6.399 6.399 112 HE2 PHE 16 HE2 PHE 16 4.001 3.565 3.565 113 HZ PHE 16 HZ PHE 16 5.512 5.276 5.276 114 H LEU 17 H LEU 17 1.187 0.898 0.898 115 HA LEU 17 HA LEU 17 3.848 0.460 0.460 116 1HB LEU 17 2HB LEU 17 1.672 -1.564 -1.564 117 2HB LEU 17 1HB LEU 17 3.080 -1.884 -1.884 118 HG LEU 17 HG LEU 17 1.975 0.419 0.419 119 1HD1 LEU 17 2HD1 LEU 17 -0.302 -1.440 -1.440 120 2HD1 LEU 17 1HD1 LEU 17 -0.433 -0.127 -0.127 121 3HD1 LEU 17 3HD1 LEU 17 -0.105 0.223 0.223 122 1HD2 LEU 17 2HD2 LEU 17 1.482 -2.490 -2.490 123 2HD2 LEU 17 1HD2 LEU 17 2.893 -1.543 -1.543 124 3HD2 LEU 17 3HD2 LEU 17 1.315 -1.114 -1.114 125 H VAL 18 H VAL 18 2.074 -0.292 -0.292 126 HA VAL 18 HA VAL 18 4.192 -1.814 -1.814 127 HB VAL 18 HB VAL 18 1.619 -0.545 -0.545 128 1HG1 VAL 18 1HG1 VAL 18 3.696 -2.213 -2.213 129 2HG1 VAL 18 3HG1 VAL 18 2.057 -1.953 -1.953 130 3HG1 VAL 18 2HG1 VAL 18 3.153 -0.595 -0.595 131 1HG2 VAL 18 3HG2 VAL 18 2.566 -3.366 -3.366 132 2HG2 VAL 18 2HG2 VAL 18 1.299 -2.463 -2.463 133 3HG2 VAL 18 1HG2 VAL 18 1.055 -3.034 -3.034 134 H PHE 19 H PHE 19 2.957 1.446 1.446 135 HA PHE 19 HA PHE 19 4.843 2.433 2.433 136 1HB PHE 19 2HB PHE 19 2.711 3.619 3.619 137 2HB PHE 19 1HB PHE 19 3.368 3.959 3.959 138 HD1 PHE 19 HD1 PHE 19 4.297 4.376 4.376 139 HD2 PHE 19 HD2 PHE 19 4.471 6.008 6.008 140 HE1 PHE 19 HE1 PHE 19 5.400 6.383 6.383 141 HE2 PHE 19 HE2 PHE 19 5.573 8.013 8.013 142 HZ PHE 19 HZ PHE 19 6.040 8.205 8.205 143 H PHE 20 H PHE 20 5.236 1.383 1.383 144 HA PHE 20 HA PHE 20 7.769 2.903 2.903 145 1HB PHE 20 2HB PHE 20 5.744 3.056 3.056 146 2HB PHE 20 1HB PHE 20 6.318 1.490 1.490 147 HD1 PHE 20 HD2 PHE 20 7.322 5.023 5.023 148 HD2 PHE 20 HD1 PHE 20 8.326 1.354 1.354 149 HE1 PHE 20 HE2 PHE 20 9.087 6.166 6.166 150 HE2 PHE 20 HE1 PHE 20 10.089 2.501 2.501 151 HZ PHE 20 HZ PHE 20 10.474 4.908 4.908 152 H ALA 21 H ALA 21 6.656 -0.121 -0.121 153 HA ALA 21 HA ALA 21 9.055 -1.434 -1.434 154 1HB ALA 21 1HB ALA 21 6.408 -2.632 -2.632 155 2HB ALA 21 3HB ALA 21 7.778 -3.589 -3.589 156 3HB ALA 21 2HB ALA 21 6.960 -2.513 -2.513 157 H GLU 22 H GLU 22 7.199 -0.890 -0.890 158 HA GLU 22 HA GLU 22 9.062 -2.355 -2.355 159 1HB GLU 22 2HB GLU 22 6.294 -1.672 -1.672 160 2HB GLU 22 1HB GLU 22 7.021 -0.778 -0.778 161 1HG GLU 22 2HG GLU 22 7.817 -3.672 -3.672 162 2HG GLU 22 1HG GLU 22 6.205 -3.329 -3.329 163 H ASP 23 H ASP 23 9.371 0.241 0.241 164 HA ASP 23 HA ASP 23 10.842 1.734 1.734 165 1HB ASP 23 2HB ASP 23 9.133 3.073 3.073 166 2HB ASP 23 1HB ASP 23 9.946 3.870 3.870 167 H VAL 24 H VAL 24 10.497 0.647 0.647 168 HA VAL 24 HA VAL 24 13.201 1.721 1.721 169 HB VAL 24 HB VAL 24 11.162 1.043 1.043 170 1HG1 VAL 24 2HG1 VAL 24 13.464 1.435 1.435 171 2HG1 VAL 24 1HG1 VAL 24 13.440 3.031 3.031 172 3HG1 VAL 24 3HG1 VAL 24 12.394 2.676 2.676 173 1HG2 VAL 24 3HG2 VAL 24 11.365 3.749 3.749 174 2HG2 VAL 24 2HG2 VAL 24 9.986 2.666 2.666 175 3HG2 VAL 24 1HG2 VAL 24 10.410 3.434 3.434 176 H GLY 25 H GLY 25 10.863 -0.792 -0.792 177 1HA GLY 25 2HA GLY 25 12.741 -2.589 -2.589 178 2HA GLY 25 1HA GLY 25 11.110 -2.988 -2.988 179 H SER 26 H SER 26 10.970 -4.490 -4.490 180 HA SER 26 HA SER 26 13.133 -5.771 -5.771 181 1HB SER 26 2HB SER 26 10.147 -5.856 -5.856 182 2HB SER 26 1HB SER 26 11.329 -7.022 -7.022 183 HG SER 26 HG SER 26 10.222 -6.873 -6.873 184 H ASN 27 H ASN 27 11.080 -3.248 -3.248 185 HA ASN 27 HA ASN 27 11.065 -1.939 -1.939 186 1HB ASN 27 2HB ASN 27 13.984 -2.702 -2.702 187 2HB ASN 27 1HB ASN 27 13.484 -1.800 -1.800 188 1HD2 ASN 27 2HD2 ASN 27 12.987 -0.043 -0.043 189 2HD2 ASN 27 1HD2 ASN 27 12.890 -1.733 -1.733 190 H LYS 28 H LYS 28 11.039 -5.156 -5.156 191 HA LYS 28 HA LYS 28 11.649 -5.443 -5.443 192 1HB LYS 28 2HB LYS 28 10.014 -7.315 -7.315 193 2HB LYS 28 1HB LYS 28 10.858 -7.718 -7.718 194 1HG LYS 28 2HG LYS 28 13.023 -7.004 -7.004 195 2HG LYS 28 1HG LYS 28 12.090 -6.903 -6.903 196 1HD LYS 28 2HD LYS 28 12.029 -9.416 -9.416 197 2HD LYS 28 1HD LYS 28 13.351 -9.106 -9.106 198 1HE LYS 28 2HE LYS 28 11.902 -9.097 -9.097 199 2HE LYS 28 1HE LYS 28 10.454 -8.957 -8.957 200 1HZ LYS 28 3HZ LYS 28 11.855 -11.245 -11.245 201 2HZ LYS 28 2HZ LYS 28 11.712 -11.263 -11.263 202 3HZ LYS 28 1HZ LYS 28 10.324 -11.131 -11.131 Start of MODEL 11 1 1H ASP 1 3H ASP 1 -8.928 8.326 8.326 2 2H ASP 1 2H ASP 1 -7.283 8.692 8.692 3 3H ASP 1 1H ASP 1 -7.744 7.201 7.201 4 HA ASP 1 HA ASP 1 -7.713 8.035 8.035 5 1HB ASP 1 2HB ASP 1 -6.721 10.245 10.245 6 2HB ASP 1 1HB ASP 1 -5.930 9.556 9.556 7 H ALA 2 H ALA 2 -9.499 9.981 9.981 8 HA ALA 2 HA ALA 2 -11.724 10.296 10.296 9 1HB ALA 2 1HB ALA 2 -10.340 12.407 12.407 10 2HB ALA 2 3HB ALA 2 -12.031 12.615 12.615 11 3HB ALA 2 2HB ALA 2 -10.836 12.483 12.483 12 H GLU 3 H GLU 3 -13.489 9.421 9.421 13 HA GLU 3 HA GLU 3 -13.719 8.668 8.668 14 1HB GLU 3 2HB GLU 3 -15.865 7.595 7.595 15 2HB GLU 3 1HB GLU 3 -14.517 7.149 7.149 16 1HG GLU 3 2HG GLU 3 -16.047 7.668 7.668 17 2HG GLU 3 1HG GLU 3 -15.334 9.253 9.253 18 H PHE 4 H PHE 4 -13.732 11.469 11.469 19 HA PHE 4 HA PHE 4 -15.949 12.401 12.401 20 1HB PHE 4 2HB PHE 4 -16.448 14.240 14.240 21 2HB PHE 4 1HB PHE 4 -16.849 12.637 12.637 22 HD1 PHE 4 HD2 PHE 4 -15.348 11.493 11.493 23 HD2 PHE 4 HD1 PHE 4 -14.594 15.497 15.497 24 HE1 PHE 4 HE2 PHE 4 -13.828 11.795 11.795 25 HE2 PHE 4 HE1 PHE 4 -13.071 15.794 15.794 26 HZ PHE 4 HZ PHE 4 -12.685 13.948 13.948 27 H ARG 5 H ARG 5 -13.025 12.078 12.078 28 HA ARG 5 HA ARG 5 -11.930 14.764 14.764 29 1HB ARG 5 2HB ARG 5 -10.632 12.694 12.694 30 2HB ARG 5 1HB ARG 5 -10.712 12.120 12.120 31 1HG ARG 5 2HG ARG 5 -9.238 13.724 13.724 32 2HG ARG 5 1HG ARG 5 -9.691 14.926 14.926 33 1HD ARG 5 2HD ARG 5 -7.926 12.487 12.487 34 2HD ARG 5 1HD ARG 5 -7.407 14.166 14.166 35 HE ARG 5 HE ARG 5 -8.685 12.754 12.754 36 1HH1 ARG 5 2HH1 ARG 5 -8.354 15.856 15.856 37 2HH1 ARG 5 1HH1 ARG 5 -8.711 16.726 16.726 38 1HH2 ARG 5 1HH2 ARG 5 -9.137 13.825 13.825 39 2HH2 ARG 5 2HH2 ARG 5 -9.161 15.556 15.556 40 H HIS 6 H HIS 6 -13.545 15.497 15.497 41 HA HIS 6 HA HIS 6 -14.337 16.177 16.177 42 1HB HIS 6 2HB HIS 6 -11.696 16.464 16.464 43 2HB HIS 6 1HB HIS 6 -11.797 15.086 15.086 44 HD1 HIS 6 HD1 HIS 6 -13.342 18.502 18.502 45 HD2 HIS 6 HD2 HIS 6 -12.548 15.727 15.727 46 HE1 HIS 6 HE1 HIS 6 -13.936 19.551 19.551 47 H ASP 7 H ASP 7 -14.752 13.480 13.480 48 HA ASP 7 HA ASP 7 -15.742 11.482 11.482 49 1HB ASP 7 2HB ASP 7 -17.233 13.221 13.221 50 2HB ASP 7 1HB ASP 7 -16.342 12.834 12.834 51 H SER 8 H SER 8 -13.404 10.942 10.942 52 HA SER 8 HA SER 8 -11.747 10.585 10.585 53 1HB SER 8 2HB SER 8 -12.023 8.747 8.747 54 2HB SER 8 1HB SER 8 -10.609 8.827 8.827 55 HG SER 8 HG SER 8 -11.316 10.474 10.474 56 H GLY 9 H GLY 9 -14.420 8.655 8.655 57 1HA GLY 9 2HA GLY 9 -15.556 6.845 6.845 58 2HA GLY 9 1HA GLY 9 -15.030 7.503 7.503 59 H TYR 10 H TYR 10 -12.816 6.357 6.357 60 HA TYR 10 HA TYR 10 -12.515 3.728 3.728 61 1HB TYR 10 2HB TYR 10 -11.197 5.691 5.691 62 2HB TYR 10 1HB TYR 10 -9.937 5.231 5.231 63 HD1 TYR 10 HD2 TYR 10 -12.163 4.023 4.023 64 HD2 TYR 10 HD1 TYR 10 -8.967 2.983 2.983 65 HE1 TYR 10 HE2 TYR 10 -11.756 2.000 2.000 66 HE2 TYR 10 HE1 TYR 10 -8.560 0.957 0.957 67 HH TYR 10 HH TYR 10 -9.117 0.345 0.345 68 H GLU 11 H GLU 11 -10.695 2.551 2.551 69 HA GLU 11 HA GLU 11 -9.300 3.432 3.432 70 1HB GLU 11 2HB GLU 11 -11.663 3.010 3.010 71 2HB GLU 11 1HB GLU 11 -11.539 1.351 1.351 72 1HG GLU 11 2HG GLU 11 -9.667 0.915 0.915 73 2HG GLU 11 1HG GLU 11 -9.537 2.616 2.616 74 H VAL 12 H VAL 12 -7.519 2.666 2.666 75 HA VAL 12 HA VAL 12 -7.238 0.177 0.177 76 HB VAL 12 HB VAL 12 -5.362 2.232 2.232 77 1HG1 VAL 12 3HG1 VAL 12 -4.711 -0.296 -0.296 78 2HG1 VAL 12 2HG1 VAL 12 -3.624 1.084 1.084 79 3HG1 VAL 12 1HG1 VAL 12 -3.990 0.224 0.224 80 1HG2 VAL 12 2HG2 VAL 12 -6.330 1.545 1.545 81 2HG2 VAL 12 1HG2 VAL 12 -6.725 2.983 2.983 82 3HG2 VAL 12 3HG2 VAL 12 -5.092 2.745 2.745 83 H HIS 13 H HIS 13 -6.824 1.269 1.269 84 HA HIS 13 HA HIS 13 -6.661 0.192 0.192 85 1HB HIS 13 2HB HIS 13 -6.292 -2.451 -2.451 86 2HB HIS 13 1HB HIS 13 -6.680 -2.241 -2.241 87 HD1 HIS 13 HD1 HIS 13 -8.286 -1.945 -1.945 88 HD2 HIS 13 HD2 HIS 13 -9.365 -1.661 -1.661 89 HE1 HIS 13 HE1 HIS 13 -10.752 -1.895 -1.895 90 H HIS 14 H HIS 14 -4.510 -1.198 -1.198 91 HA HIS 14 HA HIS 14 -2.231 -1.317 -1.317 92 1HB HIS 14 2HB HIS 14 -2.309 -1.797 -1.797 93 2HB HIS 14 1HB HIS 14 -1.115 -2.416 -2.416 94 HD1 HIS 14 HD1 HIS 14 -4.700 -2.903 -2.903 95 HD2 HIS 14 HD2 HIS 14 -1.837 -4.772 -4.772 96 HE1 HIS 14 HE1 HIS 14 -5.649 -5.083 -5.083 97 H GLN 15 H GLN 15 -0.309 -0.603 -0.603 98 HA GLN 15 HA GLN 15 1.004 1.235 1.235 99 1HB GLN 15 2HB GLN 15 -1.819 1.902 1.902 100 2HB GLN 15 1HB GLN 15 -0.669 3.221 3.221 101 1HG GLN 15 2HG GLN 15 0.877 1.771 1.771 102 2HG GLN 15 1HG GLN 15 -0.373 0.532 0.532 103 1HE2 GLN 15 2HE2 GLN 15 -0.996 4.026 4.026 104 2HE2 GLN 15 1HE2 GLN 15 0.060 4.027 4.027 105 H PHE 16 H PHE 16 0.108 0.864 0.864 106 HA PHE 16 HA PHE 16 0.788 3.391 3.391 107 1HB PHE 16 2HB PHE 16 -1.613 3.598 3.598 108 2HB PHE 16 1HB PHE 16 -1.855 1.860 1.860 109 HD1 PHE 16 HD1 PHE 16 -0.143 4.418 4.418 110 HD2 PHE 16 HD2 PHE 16 -2.091 0.626 0.626 111 HE1 PHE 16 HE1 PHE 16 -0.013 4.250 4.250 112 HE2 PHE 16 HE2 PHE 16 -1.957 0.466 0.466 113 HZ PHE 16 HZ PHE 16 -0.918 2.275 2.275 114 H LEU 17 H LEU 17 2.561 2.597 2.597 115 HA LEU 17 HA LEU 17 3.947 1.330 1.330 116 1HB LEU 17 2HB LEU 17 1.581 0.261 0.261 117 2HB LEU 17 1HB LEU 17 2.113 -1.094 -1.094 118 HG LEU 17 HG LEU 17 4.418 -0.574 -0.574 119 1HD1 LEU 17 3HD1 LEU 17 3.396 1.332 1.332 120 2HD1 LEU 17 2HD1 LEU 17 2.223 0.230 0.230 121 3HD1 LEU 17 1HD1 LEU 17 3.927 0.060 0.060 122 1HD2 LEU 17 3HD2 LEU 17 2.047 -2.166 -2.166 123 2HD2 LEU 17 2HD2 LEU 17 3.257 -2.763 -2.763 124 3HD2 LEU 17 1HD2 LEU 17 3.709 -2.385 -2.385 125 H VAL 18 H VAL 18 2.195 0.235 0.235 126 HA VAL 18 HA VAL 18 4.329 -1.589 -1.589 127 HB VAL 18 HB VAL 18 1.664 -0.828 -0.828 128 1HG1 VAL 18 1HG1 VAL 18 3.776 -2.927 -2.927 129 2HG1 VAL 18 3HG1 VAL 18 2.117 -3.132 -3.132 130 3HG1 VAL 18 2HG1 VAL 18 3.044 -1.754 -1.754 131 1HG2 VAL 18 3HG2 VAL 18 2.404 -3.177 -3.177 132 2HG2 VAL 18 2HG2 VAL 18 1.213 -1.929 -1.929 133 3HG2 VAL 18 1HG2 VAL 18 0.921 -3.102 -3.102 134 H PHE 19 H PHE 19 2.717 1.414 1.414 135 HA PHE 19 HA PHE 19 4.006 2.177 2.177 136 1HB PHE 19 2HB PHE 19 2.162 3.503 3.503 137 2HB PHE 19 1HB PHE 19 2.930 3.802 3.802 138 HD1 PHE 19 HD1 PHE 19 3.133 4.547 4.547 139 HD2 PHE 19 HD2 PHE 19 4.423 5.669 5.669 140 HE1 PHE 19 HE1 PHE 19 4.102 6.609 6.609 141 HE2 PHE 19 HE2 PHE 19 5.391 7.729 7.729 142 HZ PHE 19 HZ PHE 19 5.233 8.204 8.204 143 H PHE 20 H PHE 20 5.079 2.062 2.062 144 HA PHE 20 HA PHE 20 7.577 3.520 3.520 145 1HB PHE 20 2HB PHE 20 6.338 3.749 3.749 146 2HB PHE 20 1HB PHE 20 6.425 2.019 2.019 147 HD1 PHE 20 HD1 PHE 20 9.076 4.493 4.493 148 HD2 PHE 20 HD2 PHE 20 7.802 1.660 1.660 149 HE1 PHE 20 HE1 PHE 20 11.181 4.788 4.788 150 HE2 PHE 20 HE2 PHE 20 9.911 1.963 1.963 151 HZ PHE 20 HZ PHE 20 11.608 3.526 3.526 152 H ALA 21 H ALA 21 6.396 0.277 0.277 153 HA ALA 21 HA ALA 21 8.743 -1.197 -1.197 154 1HB ALA 21 3HB ALA 21 6.395 -2.099 -2.099 155 2HB ALA 21 2HB ALA 21 6.341 -2.116 -2.116 156 3HB ALA 21 1HB ALA 21 7.499 -3.117 -3.117 157 H GLU 22 H GLU 22 7.139 -0.293 -0.293 158 HA GLU 22 HA GLU 22 8.700 -1.561 -1.561 159 1HB GLU 22 2HB GLU 22 7.162 1.036 1.036 160 2HB GLU 22 1HB GLU 22 8.209 0.752 0.752 161 1HG GLU 22 2HG GLU 22 6.151 -0.166 -0.166 162 2HG GLU 22 1HG GLU 22 7.050 -1.580 -1.580 163 H ASP 23 H ASP 23 9.346 1.400 1.400 164 HA ASP 23 HA ASP 23 11.825 1.980 1.980 165 1HB ASP 23 2HB ASP 23 11.097 4.031 4.031 166 2HB ASP 23 1HB ASP 23 9.985 3.306 3.306 167 H VAL 24 H VAL 24 10.920 0.978 0.978 168 HA VAL 24 HA VAL 24 13.305 0.760 0.760 169 HB VAL 24 HB VAL 24 11.038 -1.188 -1.188 170 1HG1 VAL 24 1HG1 VAL 24 13.086 -0.307 -0.307 171 2HG1 VAL 24 3HG1 VAL 24 11.736 -1.384 -1.384 172 3HG1 VAL 24 2HG1 VAL 24 13.025 -1.890 -1.890 173 1HG2 VAL 24 3HG2 VAL 24 10.853 1.599 1.599 174 2HG2 VAL 24 2HG2 VAL 24 9.739 0.405 0.405 175 3HG2 VAL 24 1HG2 VAL 24 11.067 0.974 0.974 176 H GLY 25 H GLY 25 11.778 -1.766 -1.766 177 1HA GLY 25 2HA GLY 25 12.573 -3.786 -3.786 178 2HA GLY 25 1HA GLY 25 13.973 -2.826 -2.826 179 H SER 26 H SER 26 13.223 -3.167 -3.167 180 HA SER 26 HA SER 26 14.322 -4.099 -4.099 181 1HB SER 26 2HB SER 26 13.359 -6.192 -6.192 182 2HB SER 26 1HB SER 26 15.046 -6.502 -6.502 183 HG SER 26 HG SER 26 15.394 -7.075 -7.075 184 H ASN 27 H ASN 27 15.963 -2.562 -2.562 185 HA ASN 27 HA ASN 27 18.621 -3.362 -3.362 186 1HB ASN 27 2HB ASN 27 18.124 -2.631 -2.631 187 2HB ASN 27 1HB ASN 27 19.659 -3.102 -3.102 188 1HD2 ASN 27 2HD2 ASN 27 18.412 -6.577 -6.577 189 2HD2 ASN 27 1HD2 ASN 27 19.035 -5.382 -5.382 190 H LYS 28 H LYS 28 16.561 -0.936 -0.936 191 HA LYS 28 HA LYS 28 17.998 1.207 1.207 192 1HB LYS 28 2HB LYS 28 17.761 1.022 1.022 193 2HB LYS 28 1HB LYS 28 17.939 2.566 2.566 194 1HG LYS 28 2HG LYS 28 20.168 2.231 2.231 195 2HG LYS 28 1HG LYS 28 20.008 1.176 1.176 196 1HD LYS 28 2HD LYS 28 19.397 -0.646 -0.646 197 2HD LYS 28 1HD LYS 28 20.214 0.482 0.482 198 1HE LYS 28 2HE LYS 28 22.288 0.269 0.269 199 2HE LYS 28 1HE LYS 28 21.520 -0.527 -0.527 200 1HZ LYS 28 1HZ LYS 28 20.947 -1.989 -1.989 201 2HZ LYS 28 3HZ LYS 28 22.616 -1.683 -1.683 202 3HZ LYS 28 2HZ LYS 28 21.858 -2.447 -2.447 Start of MODEL 12 1 1H ASP 1 3H ASP 1 -10.377 -11.173 -11.173 2 2H ASP 1 2H ASP 1 -12.013 -11.403 -11.403 3 3H ASP 1 1H ASP 1 -10.900 -10.982 -10.982 4 HA ASP 1 HA ASP 1 -11.245 -8.855 -8.855 5 1HB ASP 1 2HB ASP 1 -13.558 -9.344 -9.344 6 2HB ASP 1 1HB ASP 1 -13.124 -9.959 -9.959 7 H ALA 2 H ALA 2 -11.212 -10.234 -10.234 8 HA ALA 2 HA ALA 2 -9.164 -8.244 -8.244 9 1HB ALA 2 1HB ALA 2 -11.176 -9.935 -9.935 10 2HB ALA 2 3HB ALA 2 -9.981 -8.896 -8.896 11 3HB ALA 2 2HB ALA 2 -11.236 -8.199 -8.199 12 H GLU 3 H GLU 3 -8.017 -9.974 -9.974 13 HA GLU 3 HA GLU 3 -7.093 -12.348 -12.348 14 1HB GLU 3 2HB GLU 3 -6.022 -11.433 -11.433 15 2HB GLU 3 1HB GLU 3 -6.103 -13.055 -13.055 16 1HG GLU 3 2HG GLU 3 -8.007 -13.313 -13.313 17 2HG GLU 3 1HG GLU 3 -8.811 -12.309 -12.309 18 H PHE 4 H PHE 4 -6.485 -9.681 -9.681 19 HA PHE 4 HA PHE 4 -3.496 -9.748 -9.748 20 1HB PHE 4 2HB PHE 4 -4.946 -7.233 -7.233 21 2HB PHE 4 1HB PHE 4 -3.461 -7.383 -7.383 22 HD1 PHE 4 HD1 PHE 4 -3.889 -8.676 -8.676 23 HD2 PHE 4 HD2 PHE 4 -6.783 -6.389 -6.389 24 HE1 PHE 4 HE1 PHE 4 -5.157 -8.335 -8.335 25 HE2 PHE 4 HE2 PHE 4 -8.043 -6.052 -6.052 26 HZ PHE 4 HZ PHE 4 -7.234 -7.025 -7.025 27 H ARG 5 H ARG 5 -5.484 -11.093 -11.093 28 HA ARG 5 HA ARG 5 -4.139 -10.972 -10.972 29 1HB ARG 5 2HB ARG 5 -6.073 -10.139 -10.139 30 2HB ARG 5 1HB ARG 5 -5.645 -8.932 -8.932 31 1HG ARG 5 2HG ARG 5 -7.886 -8.941 -8.941 32 2HG ARG 5 1HG ARG 5 -7.481 -10.318 -10.318 33 1HD ARG 5 2HD ARG 5 -8.002 -11.019 -11.019 34 2HD ARG 5 1HD ARG 5 -9.388 -10.348 -10.348 35 HE ARG 5 HE ARG 5 -8.093 -12.917 -12.917 36 1HH1 ARG 5 1HH2 ARG 5 -10.156 -10.406 -10.406 37 2HH1 ARG 5 2HH2 ARG 5 -10.925 -11.435 -11.435 38 1HH2 ARG 5 2HH1 ARG 5 -9.050 -14.241 -14.241 39 2HH2 ARG 5 1HH1 ARG 5 -10.287 -13.641 -13.641 40 H HIS 6 H HIS 6 -5.588 -12.507 -12.507 41 HA HIS 6 HA HIS 6 -7.158 -14.480 -14.480 42 1HB HIS 6 2HB HIS 6 -7.669 -13.820 -13.820 43 2HB HIS 6 1HB HIS 6 -6.138 -14.513 -14.513 44 HD1 HIS 6 HD1 HIS 6 -7.168 -16.453 -16.453 45 HD2 HIS 6 HD2 HIS 6 -8.509 -16.394 -16.394 46 HE1 HIS 6 HE1 HIS 6 -8.376 -18.574 -18.574 47 H ASP 7 H ASP 7 -4.186 -14.483 -14.483 48 HA ASP 7 HA ASP 7 -2.808 -16.225 -16.225 49 1HB ASP 7 2HB ASP 7 -2.420 -17.439 -17.439 50 2HB ASP 7 1HB ASP 7 -2.974 -18.219 -18.219 51 H SER 8 H SER 8 -2.803 -13.602 -13.602 52 HA SER 8 HA SER 8 -0.286 -13.466 -13.466 53 1HB SER 8 2HB SER 8 -2.292 -12.099 -12.099 54 2HB SER 8 1HB SER 8 -2.179 -11.203 -11.203 55 HG SER 8 HG SER 8 0.252 -11.397 -11.397 56 H GLY 9 H GLY 9 -1.720 -12.300 -12.300 57 1HA GLY 9 2HA GLY 9 0.275 -12.629 -12.629 58 2HA GLY 9 1HA GLY 9 0.774 -11.141 -11.141 59 H TYR 10 H TYR 10 -2.399 -12.389 -12.389 60 HA TYR 10 HA TYR 10 -4.260 -11.305 -11.305 61 1HB TYR 10 2HB TYR 10 -3.758 -10.815 -10.815 62 2HB TYR 10 1HB TYR 10 -3.226 -12.367 -12.367 63 HD1 TYR 10 HD1 TYR 10 -2.016 -8.975 -8.975 64 HD2 TYR 10 HD2 TYR 10 -0.908 -12.965 -12.965 65 HE1 TYR 10 HE1 TYR 10 0.276 -8.541 -8.541 66 HE2 TYR 10 HE2 TYR 10 1.375 -12.513 -12.513 67 HH TYR 10 HH TYR 10 2.318 -10.443 -10.443 68 H GLU 11 H GLU 11 -4.048 -9.164 -9.164 69 HA GLU 11 HA GLU 11 -3.101 -6.753 -6.753 70 1HB GLU 11 2HB GLU 11 -5.223 -7.096 -7.096 71 2HB GLU 11 1HB GLU 11 -6.122 -7.321 -7.321 72 1HG GLU 11 2HG GLU 11 -4.582 -4.784 -4.784 73 2HG GLU 11 1HG GLU 11 -5.645 -4.862 -4.862 74 H VAL 12 H VAL 12 -2.547 -5.561 -5.561 75 HA VAL 12 HA VAL 12 -3.316 -6.226 -6.226 76 HB VAL 12 HB VAL 12 -1.328 -4.363 -4.363 77 1HG1 VAL 12 1HG1 VAL 12 -1.872 -5.142 -5.142 78 2HG1 VAL 12 3HG1 VAL 12 -0.300 -4.524 -4.524 79 3HG1 VAL 12 2HG1 VAL 12 -1.729 -3.523 -3.523 80 1HG2 VAL 12 1HG2 VAL 12 -1.115 -7.174 -7.174 81 2HG2 VAL 12 3HG2 VAL 12 -0.750 -6.629 -6.629 82 3HG2 VAL 12 2HG2 VAL 12 0.299 -6.173 -6.173 83 H HIS 13 H HIS 13 -3.728 -3.691 -3.691 84 HA HIS 13 HA HIS 13 -5.232 -1.935 -1.935 85 1HB HIS 13 2HB HIS 13 -6.484 -3.468 -3.468 86 2HB HIS 13 1HB HIS 13 -6.280 -1.898 -1.898 87 HD1 HIS 13 HD1 HIS 13 -8.283 -3.599 -3.599 88 HD2 HIS 13 HD2 HIS 13 -7.473 0.291 0.291 89 HE1 HIS 13 HE1 HIS 13 -10.000 -2.243 -2.243 90 H HIS 14 H HIS 14 -3.274 -2.236 -2.236 91 HA HIS 14 HA HIS 14 -3.223 0.597 0.597 92 1HB HIS 14 2HB HIS 14 -1.305 -1.571 -1.571 93 2HB HIS 14 1HB HIS 14 -1.629 -0.015 -0.015 94 HD1 HIS 14 HD1 HIS 14 -3.052 -3.385 -3.385 95 HD2 HIS 14 HD2 HIS 14 -4.193 0.208 0.208 96 HE1 HIS 14 HE1 HIS 14 -4.998 -3.844 -3.844 97 H GLN 15 H GLN 15 -2.686 1.286 1.286 98 HA GLN 15 HA GLN 15 -0.113 0.682 0.682 99 1HB GLN 15 2HB GLN 15 -2.268 2.742 2.742 100 2HB GLN 15 1HB GLN 15 -0.866 2.479 2.479 101 1HG GLN 15 2HG GLN 15 -1.570 0.352 0.352 102 2HG GLN 15 1HG GLN 15 -2.541 0.066 0.066 103 1HE2 GLN 15 2HE2 GLN 15 -5.458 1.484 1.484 104 2HE2 GLN 15 1HE2 GLN 15 -4.727 0.753 0.753 105 H PHE 16 H PHE 16 0.066 1.721 1.721 106 HA PHE 16 HA PHE 16 1.725 4.161 4.161 107 1HB PHE 16 2HB PHE 16 -0.101 4.908 4.908 108 2HB PHE 16 1HB PHE 16 -0.182 3.368 3.368 109 HD1 PHE 16 HD2 PHE 16 2.375 6.064 6.064 110 HD2 PHE 16 HD1 PHE 16 0.682 3.353 3.353 111 HE1 PHE 16 HE2 PHE 16 3.871 6.931 6.931 112 HE2 PHE 16 HE1 PHE 16 2.180 4.223 4.223 113 HZ PHE 16 HZ PHE 16 3.778 6.013 6.013 114 H LEU 17 H LEU 17 1.048 1.310 1.310 115 HA LEU 17 HA LEU 17 3.706 1.046 1.046 116 1HB LEU 17 2HB LEU 17 1.292 -0.815 -0.815 117 2HB LEU 17 1HB LEU 17 2.804 -1.341 -1.341 118 HG LEU 17 HG LEU 17 2.402 1.119 1.119 119 1HD1 LEU 17 1HD1 LEU 17 0.082 1.184 1.184 120 2HD1 LEU 17 3HD1 LEU 17 -0.304 -0.269 -0.269 121 3HD1 LEU 17 2HD1 LEU 17 0.091 1.219 1.219 122 1HD2 LEU 17 1HD2 LEU 17 1.515 -1.647 -1.647 123 2HD2 LEU 17 3HD2 LEU 17 3.127 -0.970 -0.970 124 3HD2 LEU 17 2HD2 LEU 17 1.781 -0.264 -0.264 125 H VAL 18 H VAL 18 1.808 -0.425 -0.425 126 HA VAL 18 HA VAL 18 3.911 -2.109 -2.109 127 HB VAL 18 HB VAL 18 1.336 -1.050 -1.050 128 1HG1 VAL 18 3HG1 VAL 18 3.527 -2.704 -2.704 129 2HG1 VAL 18 2HG1 VAL 18 1.909 -3.340 -3.340 130 3HG1 VAL 18 1HG1 VAL 18 2.290 -1.732 -1.732 131 1HG2 VAL 18 1HG2 VAL 18 2.170 -3.712 -3.712 132 2HG2 VAL 18 3HG2 VAL 18 1.106 -2.531 -2.531 133 3HG2 VAL 18 2HG2 VAL 18 0.592 -3.386 -3.386 134 H PHE 19 H PHE 19 2.844 1.147 1.147 135 HA PHE 19 HA PHE 19 4.487 1.641 1.641 136 1HB PHE 19 2HB PHE 19 2.816 3.318 3.318 137 2HB PHE 19 1HB PHE 19 3.496 3.538 3.538 138 HD1 PHE 19 HD2 PHE 19 4.233 3.961 3.961 139 HD2 PHE 19 HD1 PHE 19 5.313 5.069 5.069 140 HE1 PHE 19 HE2 PHE 19 5.746 5.676 5.676 141 HE2 PHE 19 HE1 PHE 19 6.824 6.782 6.782 142 HZ PHE 19 HZ PHE 19 7.045 7.089 7.089 143 H PHE 20 H PHE 20 5.063 1.739 1.739 144 HA PHE 20 HA PHE 20 7.700 2.815 2.815 145 1HB PHE 20 2HB PHE 20 5.868 1.988 1.988 146 2HB PHE 20 1HB PHE 20 7.181 0.842 0.842 147 HD1 PHE 20 HD2 PHE 20 6.857 4.528 4.528 148 HD2 PHE 20 HD1 PHE 20 8.793 1.473 1.473 149 HE1 PHE 20 HE2 PHE 20 8.152 6.231 6.231 150 HE2 PHE 20 HE1 PHE 20 10.083 3.181 3.181 151 HZ PHE 20 HZ PHE 20 9.769 5.562 5.562 152 H ALA 21 H ALA 21 6.423 -0.441 -0.441 153 HA ALA 21 HA ALA 21 8.747 -1.937 -1.937 154 1HB ALA 21 1HB ALA 21 6.212 -2.609 -2.609 155 2HB ALA 21 3HB ALA 21 6.372 -2.685 -2.685 156 3HB ALA 21 2HB ALA 21 7.355 -3.732 -3.732 157 H GLU 22 H GLU 22 7.019 -0.751 -0.751 158 HA GLU 22 HA GLU 22 8.813 -1.680 -1.680 159 1HB GLU 22 2HB GLU 22 6.903 0.684 0.684 160 2HB GLU 22 1HB GLU 22 7.689 0.049 0.049 161 1HG GLU 22 2HG GLU 22 6.481 -1.991 -1.991 162 2HG GLU 22 1HG GLU 22 6.058 -1.810 -1.810 163 H ASP 23 H ASP 23 8.630 1.213 1.213 164 HA ASP 23 HA ASP 23 10.953 2.465 2.465 165 1HB ASP 23 2HB ASP 23 8.839 3.360 3.360 166 2HB ASP 23 1HB ASP 23 10.214 4.378 4.378 167 H VAL 24 H VAL 24 10.949 0.152 0.152 168 HA VAL 24 HA VAL 24 13.169 1.341 1.341 169 HB VAL 24 HB VAL 24 10.974 -0.453 -0.453 170 1HG1 VAL 24 3HG1 VAL 24 13.440 0.583 0.583 171 2HG1 VAL 24 2HG1 VAL 24 12.056 -0.103 -0.103 172 3HG1 VAL 24 1HG1 VAL 24 12.991 -1.098 -1.098 173 1HG2 VAL 24 2HG2 VAL 24 10.757 2.283 2.283 174 2HG2 VAL 24 1HG2 VAL 24 9.976 1.342 1.342 175 3HG2 VAL 24 3HG2 VAL 24 11.479 2.169 2.169 176 H GLY 25 H GLY 25 11.653 -1.656 -1.656 177 1HA GLY 25 2HA GLY 25 14.165 -2.833 -2.833 178 2HA GLY 25 1HA GLY 25 13.524 -3.569 -3.569 179 H SER 26 H SER 26 13.432 -3.635 -3.635 180 HA SER 26 HA SER 26 11.341 -5.646 -5.646 181 1HB SER 26 2HB SER 26 10.084 -3.422 -3.422 182 2HB SER 26 1HB SER 26 10.936 -3.139 -3.139 183 HG SER 26 HG SER 26 8.840 -4.722 -4.722 184 H ASN 27 H ASN 27 13.641 -3.718 -3.718 185 HA ASN 27 HA ASN 27 14.338 -6.019 -6.019 186 1HB ASN 27 2HB ASN 27 12.741 -4.281 -4.281 187 2HB ASN 27 1HB ASN 27 14.120 -3.193 -3.193 188 1HD2 ASN 27 2HD2 ASN 27 14.222 -6.540 -6.540 189 2HD2 ASN 27 1HD2 ASN 27 13.172 -6.495 -6.495 190 H LYS 28 H LYS 28 15.549 -5.169 -5.169 191 HA LYS 28 HA LYS 28 17.778 -3.395 -3.395 192 1HB LYS 28 2HB LYS 28 17.518 -5.528 -5.528 193 2HB LYS 28 1HB LYS 28 18.554 -4.117 -4.117 194 1HG LYS 28 2HG LYS 28 15.498 -4.065 -4.065 195 2HG LYS 28 1HG LYS 28 16.489 -3.827 -3.827 196 1HD LYS 28 2HD LYS 28 16.459 -1.610 -1.610 197 2HD LYS 28 1HD LYS 28 17.573 -1.943 -1.943 198 1HE LYS 28 2HE LYS 28 15.973 -1.028 -1.028 199 2HE LYS 28 1HE LYS 28 15.109 -2.542 -2.542 200 1HZ LYS 28 2HZ LYS 28 14.591 -0.952 -0.952 201 2HZ LYS 28 1HZ LYS 28 14.337 -0.021 -0.021 202 3HZ LYS 28 3HZ LYS 28 13.514 -1.494 -1.494 Start of MODEL 13 1 1H ASP 1 3H ASP 1 -11.574 -14.978 -14.978 2 2H ASP 1 2H ASP 1 -11.209 -14.221 -14.221 3 3H ASP 1 1H ASP 1 -12.571 -15.224 -15.224 4 HA ASP 1 HA ASP 1 -13.822 -13.542 -13.542 5 1HB ASP 1 2HB ASP 1 -11.171 -12.108 -12.108 6 2HB ASP 1 1HB ASP 1 -12.567 -11.211 -11.211 7 H ALA 2 H ALA 2 -14.778 -13.080 -13.080 8 HA ALA 2 HA ALA 2 -13.384 -12.200 -12.200 9 1HB ALA 2 2HB ALA 2 -14.720 -14.954 -14.954 10 2HB ALA 2 1HB ALA 2 -14.142 -14.173 -14.173 11 3HB ALA 2 3HB ALA 2 -13.002 -14.660 -14.660 12 H GLU 3 H GLU 3 -15.114 -10.828 -10.828 13 HA GLU 3 HA GLU 3 -17.868 -11.200 -11.200 14 1HB GLU 3 2HB GLU 3 -16.722 -8.986 -8.986 15 2HB GLU 3 1HB GLU 3 -18.414 -9.347 -9.347 16 1HG GLU 3 2HG GLU 3 -18.279 -10.670 -10.670 17 2HG GLU 3 1HG GLU 3 -17.416 -11.824 -11.824 18 H PHE 4 H PHE 4 -15.833 -10.707 -10.707 19 HA PHE 4 HA PHE 4 -15.315 -9.481 -9.481 20 1HB PHE 4 2HB PHE 4 -18.107 -8.257 -8.257 21 2HB PHE 4 1HB PHE 4 -17.234 -8.545 -8.545 22 HD1 PHE 4 HD1 PHE 4 -16.705 -10.979 -10.979 23 HD2 PHE 4 HD2 PHE 4 -19.484 -9.969 -9.969 24 HE1 PHE 4 HE1 PHE 4 -17.686 -13.223 -13.223 25 HE2 PHE 4 HE2 PHE 4 -20.461 -12.210 -12.210 26 HZ PHE 4 HZ PHE 4 -19.567 -13.844 -13.844 27 H ARG 5 H ARG 5 -14.812 -8.265 -8.265 28 HA ARG 5 HA ARG 5 -15.109 -5.414 -5.414 29 1HB ARG 5 2HB ARG 5 -13.073 -6.728 -6.728 30 2HB ARG 5 1HB ARG 5 -13.942 -5.228 -5.228 31 1HG ARG 5 2HG ARG 5 -16.078 -6.848 -6.848 32 2HG ARG 5 1HG ARG 5 -14.895 -8.069 -8.069 33 1HD ARG 5 2HD ARG 5 -14.548 -5.721 -5.721 34 2HD ARG 5 1HD ARG 5 -16.215 -6.257 -6.257 35 HE ARG 5 HE ARG 5 -15.553 -8.194 -8.194 36 1HH1 ARG 5 2HH1 ARG 5 -12.801 -6.659 -6.659 37 2HH1 ARG 5 1HH1 ARG 5 -11.670 -7.716 -7.716 38 1HH2 ARG 5 1HH2 ARG 5 -14.137 -9.532 -9.532 39 2HH2 ARG 5 2HH2 ARG 5 -12.436 -9.364 -9.364 40 H HIS 6 H HIS 6 -13.492 -7.217 -7.217 41 HA HIS 6 HA HIS 6 -10.859 -5.999 -5.999 42 1HB HIS 6 2HB HIS 6 -12.249 -7.877 -7.877 43 2HB HIS 6 1HB HIS 6 -10.525 -7.522 -7.522 44 HD1 HIS 6 HD1 HIS 6 -9.197 -8.802 -8.802 45 HD2 HIS 6 HD2 HIS 6 -13.207 -9.409 -9.409 46 HE1 HIS 6 HE1 HIS 6 -9.445 -10.603 -10.603 47 H ASP 7 H ASP 7 -13.959 -5.416 -5.416 48 HA ASP 7 HA ASP 7 -14.831 -3.871 -3.871 49 1HB ASP 7 2HB ASP 7 -13.345 -2.379 -2.379 50 2HB ASP 7 1HB ASP 7 -12.170 -2.366 -2.366 51 H SER 8 H SER 8 -13.317 -6.092 -6.092 52 HA SER 8 HA SER 8 -11.555 -5.779 -5.779 53 1HB SER 8 2HB SER 8 -13.830 -7.813 -7.813 54 2HB SER 8 1HB SER 8 -12.370 -7.998 -7.998 55 HG SER 8 HG SER 8 -11.691 -7.226 -7.226 56 H GLY 9 H GLY 9 -14.849 -4.882 -4.882 57 1HA GLY 9 2HA GLY 9 -15.558 -5.029 -5.029 58 2HA GLY 9 1HA GLY 9 -16.194 -3.844 -3.844 59 H TYR 10 H TYR 10 -13.455 -2.758 -2.758 60 HA TYR 10 HA TYR 10 -13.482 -0.740 -0.740 61 1HB TYR 10 2HB TYR 10 -11.997 0.388 0.388 62 2HB TYR 10 1HB TYR 10 -12.731 -0.697 -0.697 63 HD1 TYR 10 HD1 TYR 10 -11.373 -3.270 -3.270 64 HD2 TYR 10 HD2 TYR 10 -9.760 0.674 0.674 65 HE1 TYR 10 HE1 TYR 10 -9.165 -4.154 -4.154 66 HE2 TYR 10 HE2 TYR 10 -7.552 -0.218 -0.218 67 HH TYR 10 HH TYR 10 -6.565 -3.063 -3.063 68 H GLU 11 H GLU 11 -11.125 -0.117 -0.117 69 HA GLU 11 HA GLU 11 -9.307 -2.164 -2.164 70 1HB GLU 11 2HB GLU 11 -11.110 -2.988 -2.988 71 2HB GLU 11 1HB GLU 11 -11.432 -1.365 -1.365 72 1HG GLU 11 2HG GLU 11 -10.122 -2.624 -2.624 73 2HG GLU 11 1HG GLU 11 -9.166 -1.294 -1.294 74 H VAL 12 H VAL 12 -7.629 -0.982 -0.982 75 HA VAL 12 HA VAL 12 -7.601 1.847 1.847 76 HB VAL 12 HB VAL 12 -5.558 -0.161 -0.161 77 1HG1 VAL 12 1HG1 VAL 12 -5.246 2.831 2.831 78 2HG1 VAL 12 3HG1 VAL 12 -4.251 2.025 2.025 79 3HG1 VAL 12 2HG1 VAL 12 -4.153 1.539 1.539 80 1HG2 VAL 12 2HG2 VAL 12 -7.401 0.387 0.387 81 2HG2 VAL 12 1HG2 VAL 12 -5.832 0.856 0.856 82 3HG2 VAL 12 3HG2 VAL 12 -6.915 2.072 2.072 83 H HIS 13 H HIS 13 -7.534 -0.766 -0.766 84 HA HIS 13 HA HIS 13 -7.117 -1.203 -1.203 85 1HB HIS 13 2HB HIS 13 -7.717 1.360 1.360 86 2HB HIS 13 1HB HIS 13 -5.990 1.609 1.609 87 HD1 HIS 13 HD1 HIS 13 -4.971 0.471 0.471 88 HD2 HIS 13 HD2 HIS 13 -9.047 0.334 0.334 89 HE1 HIS 13 HE1 HIS 13 -5.711 -0.116 -0.116 90 H HIS 14 H HIS 14 -4.832 -0.555 -0.555 91 HA HIS 14 HA HIS 14 -2.465 -0.524 -0.524 92 1HB HIS 14 2HB HIS 14 -1.848 -3.080 -3.080 93 2HB HIS 14 1HB HIS 14 -2.876 -2.736 -2.736 94 HD1 HIS 14 HD1 HIS 14 -3.517 -3.318 -3.318 95 HD2 HIS 14 HD2 HIS 14 -5.145 -4.242 -4.242 96 HE1 HIS 14 HE1 HIS 14 -5.495 -4.721 -4.721 97 H GLN 15 H GLN 15 -2.372 1.039 1.039 98 HA GLN 15 HA GLN 15 -0.674 0.063 0.063 99 1HB GLN 15 2HB GLN 15 -1.886 1.647 1.647 100 2HB GLN 15 1HB GLN 15 -2.947 0.414 0.414 101 1HG GLN 15 2HG GLN 15 -3.820 1.973 1.973 102 2HG GLN 15 1HG GLN 15 -2.706 3.227 3.227 103 1HE2 GLN 15 2HE2 GLN 15 -6.113 3.640 3.640 104 2HE2 GLN 15 1HE2 GLN 15 -5.644 3.366 3.366 105 H PHE 16 H PHE 16 -0.102 1.237 1.237 106 HA PHE 16 HA PHE 16 1.348 3.724 3.724 107 1HB PHE 16 2HB PHE 16 -0.344 4.273 4.273 108 2HB PHE 16 1HB PHE 16 0.218 2.949 2.949 109 HD1 PHE 16 HD2 PHE 16 1.136 6.258 6.258 110 HD2 PHE 16 HD1 PHE 16 2.246 3.180 3.180 111 HE1 PHE 16 HE2 PHE 16 2.827 7.738 7.738 112 HE2 PHE 16 HE1 PHE 16 3.934 4.661 4.661 113 HZ PHE 16 HZ PHE 16 4.228 6.943 6.943 114 H LEU 17 H LEU 17 1.249 0.971 0.971 115 HA LEU 17 HA LEU 17 4.012 0.913 0.913 116 1HB LEU 17 2HB LEU 17 2.043 -1.412 -1.412 117 2HB LEU 17 1HB LEU 17 3.522 -1.391 -1.391 118 HG LEU 17 HG LEU 17 2.160 0.922 0.922 119 1HD1 LEU 17 3HD1 LEU 17 0.092 0.148 0.148 120 2HD1 LEU 17 2HD1 LEU 17 0.146 -1.354 -1.354 121 3HD1 LEU 17 1HD1 LEU 17 -0.126 0.168 0.168 122 1HD2 LEU 17 3HD2 LEU 17 2.143 -1.869 -1.869 123 2HD2 LEU 17 2HD2 LEU 17 3.410 -0.668 -0.668 124 3HD2 LEU 17 1HD2 LEU 17 1.811 -0.376 -0.376 125 H VAL 18 H VAL 18 2.038 -0.463 -0.463 126 HA VAL 18 HA VAL 18 4.120 -1.999 -1.999 127 HB VAL 18 HB VAL 18 1.404 -1.033 -1.033 128 1HG1 VAL 18 3HG1 VAL 18 3.437 -2.982 -2.982 129 2HG1 VAL 18 2HG1 VAL 18 1.728 -3.148 -3.148 130 3HG1 VAL 18 1HG1 VAL 18 2.575 -1.686 -1.686 131 1HG2 VAL 18 2HG2 VAL 18 2.358 -3.614 -3.614 132 2HG2 VAL 18 1HG2 VAL 18 1.250 -2.444 -2.444 133 3HG2 VAL 18 3HG2 VAL 18 0.753 -3.402 -3.402 134 H PHE 19 H PHE 19 2.576 1.076 1.076 135 HA PHE 19 HA PHE 19 3.911 1.895 1.895 136 1HB PHE 19 2HB PHE 19 2.089 3.233 3.233 137 2HB PHE 19 1HB PHE 19 3.081 3.605 3.605 138 HD1 PHE 19 HD2 PHE 19 3.009 3.964 3.964 139 HD2 PHE 19 HD1 PHE 19 4.464 5.531 5.531 140 HE1 PHE 19 HE2 PHE 19 3.932 5.905 5.905 141 HE2 PHE 19 HE1 PHE 19 5.383 7.467 7.467 142 HZ PHE 19 HZ PHE 19 5.120 7.660 7.660 143 H PHE 20 H PHE 20 4.961 1.808 1.808 144 HA PHE 20 HA PHE 20 7.473 3.189 3.189 145 1HB PHE 20 2HB PHE 20 6.008 1.825 1.825 146 2HB PHE 20 1HB PHE 20 7.752 1.806 1.806 147 HD1 PHE 20 HD1 PHE 20 5.189 4.311 4.311 148 HD2 PHE 20 HD2 PHE 20 8.557 3.550 3.550 149 HE1 PHE 20 HE1 PHE 20 5.123 6.627 6.627 150 HE2 PHE 20 HE2 PHE 20 8.487 5.871 5.871 151 HZ PHE 20 HZ PHE 20 6.771 7.414 7.414 152 H ALA 21 H ALA 21 6.472 -0.146 -0.146 153 HA ALA 21 HA ALA 21 8.829 -1.534 -1.534 154 1HB ALA 21 2HB ALA 21 6.445 -2.422 -2.422 155 2HB ALA 21 1HB ALA 21 6.379 -2.430 -2.430 156 3HB ALA 21 3HB ALA 21 7.548 -3.437 -3.437 157 H GLU 22 H GLU 22 7.048 -0.482 -0.482 158 HA GLU 22 HA GLU 22 8.528 -1.578 -1.578 159 1HB GLU 22 2HB GLU 22 6.832 0.888 0.888 160 2HB GLU 22 1HB GLU 22 7.783 0.743 0.743 161 1HG GLU 22 2HG GLU 22 5.813 -0.322 -0.322 162 2HG GLU 22 1HG GLU 22 6.788 -1.692 -1.692 163 H ASP 23 H ASP 23 9.556 0.914 0.914 164 HA ASP 23 HA ASP 23 12.082 1.163 1.163 165 1HB ASP 23 2HB ASP 23 10.313 2.975 2.975 166 2HB ASP 23 1HB ASP 23 10.581 3.628 3.628 167 H VAL 24 H VAL 24 11.154 -0.056 -0.056 168 HA VAL 24 HA VAL 24 13.043 1.260 1.260 169 HB VAL 24 HB VAL 24 10.277 0.235 0.235 170 1HG1 VAL 24 1HG1 VAL 24 12.474 0.930 0.930 171 2HG1 VAL 24 3HG1 VAL 24 10.777 0.925 0.925 172 3HG1 VAL 24 2HG1 VAL 24 11.537 -0.556 -0.556 173 1HG2 VAL 24 3HG2 VAL 24 10.636 2.691 2.691 174 2HG2 VAL 24 2HG2 VAL 24 9.749 2.489 2.489 175 3HG2 VAL 24 1HG2 VAL 24 11.436 2.958 2.958 176 H GLY 25 H GLY 25 11.535 -1.591 -1.591 177 1HA GLY 25 2HA GLY 25 12.945 -3.601 -3.601 178 2HA GLY 25 1HA GLY 25 13.532 -3.340 -3.340 179 H SER 26 H SER 26 12.776 -5.590 -5.590 180 HA SER 26 HA SER 26 10.222 -5.695 -5.695 181 1HB SER 26 2HB SER 26 9.521 -5.976 -5.976 182 2HB SER 26 1HB SER 26 10.529 -7.428 -7.428 183 HG SER 26 HG SER 26 8.093 -7.126 -7.126 184 H ASN 27 H ASN 27 12.108 -6.087 -6.087 185 HA ASN 27 HA ASN 27 13.682 -8.451 -8.451 186 1HB ASN 27 2HB ASN 27 12.695 -6.973 -6.973 187 2HB ASN 27 1HB ASN 27 14.123 -7.992 -7.992 188 1HD2 ASN 27 2HD2 ASN 27 14.751 -4.207 -4.207 189 2HD2 ASN 27 1HD2 ASN 27 13.619 -4.934 -4.934 190 H LYS 28 H LYS 28 10.489 -7.814 -7.814 191 HA LYS 28 HA LYS 28 10.097 -10.435 -10.435 192 1HB LYS 28 2HB LYS 28 8.125 -8.208 -8.208 193 2HB LYS 28 1HB LYS 28 7.753 -9.620 -9.620 194 1HG LYS 28 2HG LYS 28 8.611 -8.658 -8.658 195 2HG LYS 28 1HG LYS 28 10.157 -8.415 -8.415 196 1HD LYS 28 2HD LYS 28 9.475 -6.224 -6.224 197 2HD LYS 28 1HD LYS 28 9.093 -6.335 -6.335 198 1HE LYS 28 2HE LYS 28 6.721 -6.856 -6.856 199 2HE LYS 28 1HE LYS 28 7.104 -6.809 -6.809 200 1HZ LYS 28 2HZ LYS 28 8.028 -4.447 -4.447 201 2HZ LYS 28 1HZ LYS 28 6.427 -4.696 -4.696 202 3HZ LYS 28 3HZ LYS 28 6.796 -4.652 -4.652 Start of MODEL 14 1 1H ASP 1 2H ASP 1 -2.364 -20.854 -20.854 2 2H ASP 1 1H ASP 1 -2.804 -22.345 -22.345 3 3H ASP 1 3H ASP 1 -3.389 -20.896 -20.896 4 HA ASP 1 HA ASP 1 -1.680 -20.766 -20.766 5 1HB ASP 1 2HB ASP 1 -1.658 -23.262 -23.262 6 2HB ASP 1 1HB ASP 1 -0.636 -23.236 -23.236 7 H ALA 2 H ALA 2 0.077 -19.538 -19.538 8 HA ALA 2 HA ALA 2 1.705 -18.038 -18.038 9 1HB ALA 2 1HB ALA 2 2.998 -20.166 -20.166 10 2HB ALA 2 3HB ALA 2 2.485 -20.465 -20.465 11 3HB ALA 2 2HB ALA 2 3.536 -19.104 -19.104 12 H GLU 3 H GLU 3 -0.082 -16.853 -16.853 13 HA GLU 3 HA GLU 3 -0.373 -16.973 -16.973 14 1HB GLU 3 2HB GLU 3 -1.722 -15.528 -15.528 15 2HB GLU 3 1HB GLU 3 -1.920 -14.856 -14.856 16 1HG GLU 3 2HG GLU 3 -3.731 -16.504 -16.504 17 2HG GLU 3 1HG GLU 3 -2.917 -16.893 -16.893 18 H PHE 4 H PHE 4 2.157 -16.218 -16.218 19 HA PHE 4 HA PHE 4 2.578 -13.394 -13.394 20 1HB PHE 4 2HB PHE 4 4.687 -15.504 -15.504 21 2HB PHE 4 1HB PHE 4 4.859 -13.759 -13.759 22 HD1 PHE 4 HD2 PHE 4 3.129 -12.556 -12.556 23 HD2 PHE 4 HD1 PHE 4 4.016 -16.722 -16.722 24 HE1 PHE 4 HE2 PHE 4 2.272 -12.642 -12.642 25 HE2 PHE 4 HE1 PHE 4 3.159 -16.801 -16.801 26 HZ PHE 4 HZ PHE 4 2.284 -14.764 -14.764 27 H ARG 5 H ARG 5 1.649 -15.338 -15.338 28 HA ARG 5 HA ARG 5 3.187 -14.667 -14.667 29 1HB ARG 5 2HB ARG 5 3.340 -17.149 -17.149 30 2HB ARG 5 1HB ARG 5 4.382 -16.738 -16.738 31 1HG ARG 5 2HG ARG 5 3.440 -18.488 -18.488 32 2HG ARG 5 1HG ARG 5 2.036 -17.475 -17.475 33 1HD ARG 5 2HD ARG 5 1.027 -18.380 -18.380 34 2HD ARG 5 1HD ARG 5 2.459 -19.367 -19.367 35 HE ARG 5 HE ARG 5 1.703 -20.836 -20.836 36 1HH1 ARG 5 2HH1 ARG 5 -0.048 -17.848 -17.848 37 2HH1 ARG 5 1HH1 ARG 5 -1.201 -18.444 -18.444 38 1HH2 ARG 5 1HH2 ARG 5 0.258 -21.613 -21.613 39 2HH2 ARG 5 2HH2 ARG 5 -1.027 -20.613 -20.613 40 H HIS 6 H HIS 6 0.688 -14.283 -14.283 41 HA HIS 6 HA HIS 6 -1.203 -15.009 -15.009 42 1HB HIS 6 2HB HIS 6 -1.272 -15.847 -15.847 43 2HB HIS 6 1HB HIS 6 -2.687 -14.877 -14.877 44 HD1 HIS 6 HD1 HIS 6 -0.931 -17.623 -17.623 45 HD2 HIS 6 HD2 HIS 6 -4.703 -16.508 -16.508 46 HE1 HIS 6 HE1 HIS 6 -2.457 -19.329 -19.329 47 H ASP 7 H ASP 7 -0.665 -13.021 -13.021 48 HA ASP 7 HA ASP 7 -1.196 -10.800 -10.800 49 1HB ASP 7 2HB ASP 7 0.349 -10.107 -10.107 50 2HB ASP 7 1HB ASP 7 -0.538 -10.844 -10.844 51 H SER 8 H SER 8 -3.166 -12.203 -12.203 52 HA SER 8 HA SER 8 -5.484 -12.441 -12.441 53 1HB SER 8 2HB SER 8 -5.175 -9.912 -9.912 54 2HB SER 8 1HB SER 8 -5.590 -9.588 -9.588 55 HG SER 8 HG SER 8 -7.306 -11.383 -11.383 56 H GLY 9 H GLY 9 -4.094 -13.305 -13.305 57 1HA GLY 9 2HA GLY 9 -4.887 -14.528 -14.528 58 2HA GLY 9 1HA GLY 9 -6.298 -13.456 -13.456 59 H TYR 10 H TYR 10 -5.248 -11.050 -11.050 60 HA TYR 10 HA TYR 10 -2.954 -10.376 -10.376 61 1HB TYR 10 2HB TYR 10 -4.879 -11.430 -11.430 62 2HB TYR 10 1HB TYR 10 -5.163 -9.706 -9.706 63 HD1 TYR 10 HD2 TYR 10 -3.332 -8.178 -8.178 64 HD2 TYR 10 HD1 TYR 10 -2.763 -12.394 -12.394 65 HE1 TYR 10 HE2 TYR 10 -1.322 -7.908 -7.908 66 HE2 TYR 10 HE1 TYR 10 -0.755 -12.128 -12.128 67 HH TYR 10 HH TYR 10 0.968 -9.657 -9.657 68 H GLU 11 H GLU 11 -3.007 -8.068 -8.068 69 HA GLU 11 HA GLU 11 -5.099 -6.296 -6.296 70 1HB GLU 11 2HB GLU 11 -4.103 -6.855 -6.855 71 2HB GLU 11 1HB GLU 11 -2.517 -6.422 -6.422 72 1HG GLU 11 2HG GLU 11 -4.803 -4.419 -4.419 73 2HG GLU 11 1HG GLU 11 -3.851 -4.622 -4.622 74 H VAL 12 H VAL 12 -4.940 -4.789 -4.789 75 HA VAL 12 HA VAL 12 -2.295 -4.116 -4.116 76 HB VAL 12 HB VAL 12 -4.949 -4.438 -4.438 77 1HG1 VAL 12 2HG1 VAL 12 -2.525 -2.921 -2.921 78 2HG1 VAL 12 1HG1 VAL 12 -3.731 -3.599 -3.599 79 3HG1 VAL 12 3HG1 VAL 12 -4.187 -2.358 -2.358 80 1HG2 VAL 12 2HG2 VAL 12 -2.203 -5.640 -5.640 81 2HG2 VAL 12 1HG2 VAL 12 -3.698 -6.448 -6.448 82 3HG2 VAL 12 3HG2 VAL 12 -3.497 -5.836 -5.836 83 H HIS 13 H HIS 13 -5.558 -2.995 -2.995 84 HA HIS 13 HA HIS 13 -6.611 -1.056 -1.056 85 1HB HIS 13 2HB HIS 13 -4.839 -0.970 -0.970 86 2HB HIS 13 1HB HIS 13 -3.856 0.040 0.040 87 HD1 HIS 13 HD1 HIS 13 -5.248 2.251 2.251 88 HD2 HIS 13 HD2 HIS 13 -6.614 0.482 0.482 89 HE1 HIS 13 HE1 HIS 13 -6.649 3.933 3.933 90 H HIS 14 H HIS 14 -3.514 -0.383 -0.383 91 HA HIS 14 HA HIS 14 -4.698 0.851 0.851 92 1HB HIS 14 2HB HIS 14 -3.583 2.560 2.560 93 2HB HIS 14 1HB HIS 14 -3.195 3.058 3.058 94 HD1 HIS 14 HD1 HIS 14 -5.739 3.518 3.518 95 HD2 HIS 14 HD2 HIS 14 -5.753 3.158 3.158 96 HE1 HIS 14 HE1 HIS 14 -7.889 4.447 4.447 97 H GLN 15 H GLN 15 -2.944 1.629 1.629 98 HA GLN 15 HA GLN 15 -0.802 -0.332 -0.332 99 1HB GLN 15 2HB GLN 15 -1.826 1.799 1.799 100 2HB GLN 15 1HB GLN 15 -0.196 1.227 1.227 101 1HG GLN 15 2HG GLN 15 -2.458 -0.752 -0.752 102 2HG GLN 15 1HG GLN 15 -2.160 -0.025 -0.025 103 1HE2 GLN 15 2HE2 GLN 15 0.416 -2.827 -2.827 104 2HE2 GLN 15 1HE2 GLN 15 -0.840 -2.218 -2.218 105 H PHE 16 H PHE 16 -0.877 1.898 1.898 106 HA PHE 16 HA PHE 16 1.435 3.560 3.560 107 1HB PHE 16 2HB PHE 16 1.169 4.292 4.292 108 2HB PHE 16 1HB PHE 16 -0.461 3.897 3.897 109 HD1 PHE 16 HD2 PHE 16 -1.571 1.829 1.829 110 HD2 PHE 16 HD1 PHE 16 2.315 2.953 2.953 111 HE1 PHE 16 HE2 PHE 16 -1.762 0.275 0.275 112 HE2 PHE 16 HE1 PHE 16 2.115 1.395 1.395 113 HZ PHE 16 HZ PHE 16 0.074 0.052 0.052 114 H LEU 17 H LEU 17 0.984 0.344 0.344 115 HA LEU 17 HA LEU 17 3.472 -0.103 -0.103 116 1HB LEU 17 2HB LEU 17 1.621 -2.014 -2.014 117 2HB LEU 17 1HB LEU 17 2.944 -2.551 -2.551 118 HG LEU 17 HG LEU 17 0.812 -0.705 -0.705 119 1HD1 LEU 17 1HD1 LEU 17 0.630 -3.734 -3.734 120 2HD1 LEU 17 3HD1 LEU 17 -0.400 -2.763 -2.763 121 3HD1 LEU 17 2HD1 LEU 17 -0.467 -2.555 -2.555 122 1HD2 LEU 17 2HD2 LEU 17 2.630 -2.834 -2.834 123 2HD2 LEU 17 1HD2 LEU 17 2.836 -1.096 -1.096 124 3HD2 LEU 17 3HD2 LEU 17 1.461 -1.881 -1.881 125 H VAL 18 H VAL 18 2.267 -0.449 -0.449 126 HA VAL 18 HA VAL 18 4.691 -1.420 -1.420 127 HB VAL 18 HB VAL 18 1.993 -0.504 -0.504 128 1HG1 VAL 18 1HG1 VAL 18 4.399 -0.094 -0.094 129 2HG1 VAL 18 3HG1 VAL 18 2.792 -0.397 -0.397 130 3HG1 VAL 18 2HG1 VAL 18 3.095 1.028 1.028 131 1HG2 VAL 18 2HG2 VAL 18 3.963 -2.649 -2.649 132 2HG2 VAL 18 1HG2 VAL 18 2.591 -2.850 -2.850 133 3HG2 VAL 18 3HG2 VAL 18 2.329 -2.506 -2.506 134 H PHE 19 H PHE 19 3.188 1.720 1.720 135 HA PHE 19 HA PHE 19 5.279 3.181 3.181 136 1HB PHE 19 2HB PHE 19 2.811 3.909 3.909 137 2HB PHE 19 1HB PHE 19 3.480 4.356 4.356 138 HD1 PHE 19 HD1 PHE 19 3.939 4.900 4.900 139 HD2 PHE 19 HD2 PHE 19 4.601 6.445 6.445 140 HE1 PHE 19 HE1 PHE 19 4.741 7.008 7.008 141 HE2 PHE 19 HE2 PHE 19 5.402 8.551 8.551 142 HZ PHE 19 HZ PHE 19 5.474 8.837 8.837 143 H PHE 20 H PHE 20 5.553 1.409 1.409 144 HA PHE 20 HA PHE 20 7.823 2.997 2.997 145 1HB PHE 20 2HB PHE 20 5.598 3.231 3.231 146 2HB PHE 20 1HB PHE 20 5.922 1.587 1.587 147 HD1 PHE 20 HD1 PHE 20 7.594 4.928 4.928 148 HD2 PHE 20 HD2 PHE 20 7.391 1.265 1.265 149 HE1 PHE 20 HE1 PHE 20 9.207 5.800 5.800 150 HE2 PHE 20 HE2 PHE 20 9.004 2.143 2.143 151 HZ PHE 20 HZ PHE 20 9.916 4.411 4.411 152 H ALA 21 H ALA 21 7.129 0.259 0.259 153 HA ALA 21 HA ALA 21 9.328 -1.174 -1.174 154 1HB ALA 21 2HB ALA 21 7.149 -2.001 -2.001 155 2HB ALA 21 1HB ALA 21 6.654 -2.553 -2.553 156 3HB ALA 21 3HB ALA 21 8.057 -3.267 -3.267 157 H GLU 22 H GLU 22 7.136 -0.843 -0.843 158 HA GLU 22 HA GLU 22 8.408 -2.712 -2.712 159 1HB GLU 22 2HB GLU 22 5.980 -1.597 -1.597 160 2HB GLU 22 1HB GLU 22 6.780 -0.307 -0.307 161 1HG GLU 22 2HG GLU 22 7.578 -1.956 -1.956 162 2HG GLU 22 1HG GLU 22 6.761 -3.246 -3.246 163 H ASP 23 H ASP 23 8.366 0.635 0.635 164 HA ASP 23 HA ASP 23 10.440 1.414 1.414 165 1HB ASP 23 2HB ASP 23 10.007 3.692 3.692 166 2HB ASP 23 1HB ASP 23 8.479 2.880 2.880 167 H VAL 24 H VAL 24 10.123 1.189 1.189 168 HA VAL 24 HA VAL 24 12.799 2.067 2.067 169 HB VAL 24 HB VAL 24 10.770 0.472 0.472 170 1HG1 VAL 24 3HG1 VAL 24 13.360 1.769 1.769 171 2HG1 VAL 24 2HG1 VAL 24 12.103 1.215 1.215 172 3HG1 VAL 24 1HG1 VAL 24 12.951 0.063 0.063 173 1HG2 VAL 24 3HG2 VAL 24 11.474 3.436 3.436 174 2HG2 VAL 24 2HG2 VAL 24 9.959 2.719 2.719 175 3HG2 VAL 24 1HG2 VAL 24 10.403 2.687 2.687 176 H GLY 25 H GLY 25 11.227 -1.080 -1.080 177 1HA GLY 25 2HA GLY 25 13.774 -2.545 -2.545 178 2HA GLY 25 1HA GLY 25 12.155 -3.254 -3.254 179 H SER 26 H SER 26 13.068 -4.728 -4.728 180 HA SER 26 HA SER 26 13.261 -5.538 -5.538 181 1HB SER 26 2HB SER 26 11.744 -3.059 -3.059 182 2HB SER 26 1HB SER 26 11.677 -4.701 -4.701 183 HG SER 26 HG SER 26 10.181 -5.079 -5.079 184 H ASN 27 H ASN 27 15.066 -3.256 -3.256 185 HA ASN 27 HA ASN 27 16.063 -1.727 -1.727 186 1HB ASN 27 2HB ASN 27 16.594 -1.471 -1.471 187 2HB ASN 27 1HB ASN 27 17.720 -2.808 -2.808 188 1HD2 ASN 27 2HD2 ASN 27 18.678 0.872 0.872 189 2HD2 ASN 27 1HD2 ASN 27 17.122 0.561 0.561 190 H LYS 28 H LYS 28 16.621 -4.994 -4.994 191 HA LYS 28 HA LYS 28 18.979 -5.529 -5.529 192 1HB LYS 28 2HB LYS 28 18.359 -7.918 -7.918 193 2HB LYS 28 1HB LYS 28 18.218 -7.004 -7.004 194 1HG LYS 28 2HG LYS 28 15.680 -6.703 -6.703 195 2HG LYS 28 1HG LYS 28 16.004 -8.046 -8.046 196 1HD LYS 28 2HD LYS 28 16.704 -9.455 -9.455 197 2HD LYS 28 1HD LYS 28 16.513 -8.110 -8.110 198 1HE LYS 28 2HE LYS 28 14.222 -9.200 -9.200 199 2HE LYS 28 1HE LYS 28 14.547 -9.723 -9.723 200 1HZ LYS 28 1HZ LYS 28 14.551 -6.930 -6.930 201 2HZ LYS 28 3HZ LYS 28 13.158 -7.467 -7.467 202 3HZ LYS 28 2HZ LYS 28 13.466 -7.978 -7.978 Start of MODEL 15 1 1H ASP 1 1H ASP 1 3.785 17.924 17.924 2 2H ASP 1 3H ASP 1 3.960 19.499 19.499 3 3H ASP 1 2H ASP 1 3.963 18.174 18.174 4 HA ASP 1 HA ASP 1 6.130 17.974 17.974 5 1HB ASP 1 2HB ASP 1 7.392 19.795 19.795 6 2HB ASP 1 1HB ASP 1 5.954 20.492 20.492 7 H ALA 2 H ALA 2 7.697 18.486 18.486 8 HA ALA 2 HA ALA 2 6.736 16.742 16.742 9 1HB ALA 2 2HB ALA 2 8.881 15.676 15.676 10 2HB ALA 2 1HB ALA 2 8.469 14.922 14.922 11 3HB ALA 2 3HB ALA 2 7.287 14.978 14.978 12 H GLU 3 H GLU 3 7.345 18.952 18.952 13 HA GLU 3 HA GLU 3 10.194 19.525 19.525 14 1HB GLU 3 2HB GLU 3 8.172 21.196 21.196 15 2HB GLU 3 1HB GLU 3 7.921 20.989 20.989 16 1HG GLU 3 2HG GLU 3 10.419 21.655 21.655 17 2HG GLU 3 1HG GLU 3 10.362 22.121 22.121 18 H PHE 4 H PHE 4 9.184 17.112 17.112 19 HA PHE 4 HA PHE 4 9.225 15.850 15.850 20 1HB PHE 4 2HB PHE 4 11.453 17.832 17.832 21 2HB PHE 4 1HB PHE 4 11.282 16.209 16.209 22 HD1 PHE 4 HD1 PHE 4 11.305 14.223 14.223 23 HD2 PHE 4 HD2 PHE 4 12.427 18.148 18.148 24 HE1 PHE 4 HE1 PHE 4 12.420 13.287 13.287 25 HE2 PHE 4 HE2 PHE 4 13.539 17.205 17.205 26 HZ PHE 4 HZ PHE 4 13.539 14.776 14.776 27 H ARG 5 H ARG 5 7.276 17.828 17.828 28 HA ARG 5 HA ARG 5 6.793 18.008 18.008 29 1HB ARG 5 2HB ARG 5 6.359 20.499 20.499 30 2HB ARG 5 1HB ARG 5 8.024 20.120 20.120 31 1HG ARG 5 2HG ARG 5 7.770 21.440 21.440 32 2HG ARG 5 1HG ARG 5 6.999 20.049 20.049 33 1HD ARG 5 2HD ARG 5 4.865 20.972 20.972 34 2HD ARG 5 1HD ARG 5 5.219 21.827 21.827 35 HE ARG 5 HE ARG 5 6.088 23.635 23.635 36 1HH1 ARG 5 2HH1 ARG 5 5.414 20.933 20.933 37 2HH1 ARG 5 1HH1 ARG 5 5.596 21.855 21.855 38 1HH2 ARG 5 1HH2 ARG 5 6.323 24.814 24.814 39 2HH2 ARG 5 2HH2 ARG 5 6.119 24.084 24.084 40 H HIS 6 H HIS 6 5.801 16.823 16.823 41 HA HIS 6 HA HIS 6 3.028 16.709 16.709 42 1HB HIS 6 2HB HIS 6 2.044 17.935 17.935 43 2HB HIS 6 1HB HIS 6 3.126 19.078 19.078 44 HD1 HIS 6 HD1 HIS 6 2.351 17.849 17.849 45 HD2 HIS 6 HD2 HIS 6 5.847 18.998 18.998 46 HE1 HIS 6 HE1 HIS 6 3.933 18.298 18.298 47 H ASP 7 H ASP 7 5.423 16.659 16.659 48 HA ASP 7 HA ASP 7 6.000 15.141 15.141 49 1HB ASP 7 2HB ASP 7 5.268 13.211 13.211 50 2HB ASP 7 1HB ASP 7 6.300 12.833 12.833 51 H SER 8 H SER 8 3.952 16.084 16.084 52 HA SER 8 HA SER 8 1.540 14.648 14.648 53 1HB SER 8 2HB SER 8 1.763 17.023 17.023 54 2HB SER 8 1HB SER 8 2.733 16.461 16.461 55 HG SER 8 HG SER 8 0.961 15.854 15.854 56 H GLY 9 H GLY 9 4.155 14.775 14.775 57 1HA GLY 9 2HA GLY 9 4.792 13.364 13.364 58 2HA GLY 9 1HA GLY 9 4.526 12.085 12.085 59 H TYR 10 H TYR 10 2.383 14.307 14.307 60 HA TYR 10 HA TYR 10 0.356 14.078 14.078 61 1HB TYR 10 2HB TYR 10 0.474 12.711 12.711 62 2HB TYR 10 1HB TYR 10 2.046 13.416 13.416 63 HD1 TYR 10 HD2 TYR 10 0.124 10.239 10.239 64 HD2 TYR 10 HD1 TYR 10 3.969 12.023 12.023 65 HE1 TYR 10 HE2 TYR 10 1.119 8.033 8.033 66 HE2 TYR 10 HE1 TYR 10 4.971 9.793 9.793 67 HH TYR 10 HH TYR 10 4.174 7.436 7.436 68 H GLU 11 H GLU 11 -1.199 12.146 12.146 69 HA GLU 11 HA GLU 11 -1.535 9.956 9.956 70 1HB GLU 11 2HB GLU 11 -3.937 10.812 10.812 71 2HB GLU 11 1HB GLU 11 -2.588 11.594 11.594 72 1HG GLU 11 2HG GLU 11 -2.635 13.448 13.448 73 2HG GLU 11 1HG GLU 11 -3.816 12.650 12.650 74 H VAL 12 H VAL 12 -1.293 8.862 8.862 75 HA VAL 12 HA VAL 12 -3.043 9.062 9.062 76 HB VAL 12 HB VAL 12 -1.172 6.981 6.981 77 1HG1 VAL 12 1HG1 VAL 12 -2.642 7.002 7.002 78 2HG1 VAL 12 3HG1 VAL 12 -1.302 5.930 5.930 79 3HG1 VAL 12 2HG1 VAL 12 -2.816 5.775 5.775 80 1HG2 VAL 12 1HG2 VAL 12 -0.519 9.362 9.362 81 2HG2 VAL 12 3HG2 VAL 12 0.417 7.945 7.945 82 3HG2 VAL 12 2HG2 VAL 12 -0.795 8.588 8.588 83 H HIS 13 H HIS 13 -3.180 7.538 7.538 84 HA HIS 13 HA HIS 13 -4.772 6.318 6.318 85 1HB HIS 13 2HB HIS 13 -6.230 8.163 8.163 86 2HB HIS 13 1HB HIS 13 -6.822 6.766 6.766 87 HD1 HIS 13 HD1 HIS 13 -7.973 4.924 4.924 88 HD2 HIS 13 HD2 HIS 13 -7.237 8.458 8.458 89 HE1 HIS 13 HE1 HIS 13 -9.321 4.892 4.892 90 H HIS 14 H HIS 14 -3.209 5.225 5.225 91 HA HIS 14 HA HIS 14 -4.122 2.519 2.519 92 1HB HIS 14 2HB HIS 14 -5.411 4.046 4.046 93 2HB HIS 14 1HB HIS 14 -4.210 3.100 3.100 94 HD1 HIS 14 HD1 HIS 14 -6.944 2.500 2.500 95 HD2 HIS 14 HD2 HIS 14 -4.931 0.472 0.472 96 HE1 HIS 14 HE1 HIS 14 -8.042 0.299 0.299 97 H GLN 15 H GLN 15 -2.789 1.036 1.036 98 HA GLN 15 HA GLN 15 -0.701 0.137 0.137 99 1HB GLN 15 2HB GLN 15 -0.678 2.292 2.292 100 2HB GLN 15 1HB GLN 15 0.341 0.863 0.863 101 1HG GLN 15 2HG GLN 15 -1.957 -0.452 -0.452 102 2HG GLN 15 1HG GLN 15 -2.649 1.060 1.060 103 1HE2 GLN 15 2HE2 GLN 15 -0.086 -1.003 -1.003 104 2HE2 GLN 15 1HE2 GLN 15 0.080 -1.164 -1.164 105 H PHE 16 H PHE 16 -0.765 2.433 2.433 106 HA PHE 16 HA PHE 16 1.697 3.921 3.921 107 1HB PHE 16 2HB PHE 16 1.372 4.073 4.073 108 2HB PHE 16 1HB PHE 16 0.352 4.978 4.978 109 HD1 PHE 16 HD1 PHE 16 -1.985 4.301 4.301 110 HD2 PHE 16 HD2 PHE 16 0.488 2.109 2.109 111 HE1 PHE 16 HE1 PHE 16 -3.968 3.163 3.163 112 HE2 PHE 16 HE2 PHE 16 -1.495 0.972 0.972 113 HZ PHE 16 HZ PHE 16 -3.725 1.500 1.500 114 H LEU 17 H LEU 17 0.912 0.803 0.803 115 HA LEU 17 HA LEU 17 3.332 0.268 0.268 116 1HB LEU 17 2HB LEU 17 1.196 -1.508 -1.508 117 2HB LEU 17 1HB LEU 17 2.536 -2.172 -2.172 118 HG LEU 17 HG LEU 17 0.972 0.048 0.048 119 1HD1 LEU 17 2HD1 LEU 17 -0.087 -2.799 -2.799 120 2HD1 LEU 17 1HD1 LEU 17 -0.743 -1.564 -1.564 121 3HD1 LEU 17 3HD1 LEU 17 -0.834 -1.358 -1.358 122 1HD2 LEU 17 2HD2 LEU 17 2.943 -1.034 -1.034 123 2HD2 LEU 17 1HD2 LEU 17 1.468 -1.260 -1.260 124 3HD2 LEU 17 3HD2 LEU 17 2.106 -2.577 -2.577 125 H VAL 18 H VAL 18 2.186 -0.063 -0.063 126 HA VAL 18 HA VAL 18 4.380 -1.601 -1.601 127 HB VAL 18 HB VAL 18 2.403 0.238 0.238 128 1HG1 VAL 18 2HG1 VAL 18 4.332 -0.497 -0.497 129 2HG1 VAL 18 1HG1 VAL 18 3.931 -2.174 -2.174 130 3HG1 VAL 18 3HG1 VAL 18 2.815 -1.174 -1.174 131 1HG2 VAL 18 3HG2 VAL 18 2.238 -2.679 -2.679 132 2HG2 VAL 18 2HG2 VAL 18 1.169 -1.375 -1.375 133 3HG2 VAL 18 1HG2 VAL 18 1.138 -1.957 -1.957 134 H PHE 19 H PHE 19 3.490 1.771 1.771 135 HA PHE 19 HA PHE 19 5.786 2.774 2.774 136 1HB PHE 19 2HB PHE 19 3.607 4.068 4.068 137 2HB PHE 19 1HB PHE 19 4.297 4.281 4.281 138 HD1 PHE 19 HD1 PHE 19 4.717 5.081 5.081 139 HD2 PHE 19 HD2 PHE 19 6.201 5.774 5.774 140 HE1 PHE 19 HE1 PHE 19 6.057 6.958 6.958 141 HE2 PHE 19 HE2 PHE 19 7.539 7.649 7.649 142 HZ PHE 19 HZ PHE 19 7.471 8.246 8.246 143 H PHE 20 H PHE 20 5.292 1.548 1.548 144 HA PHE 20 HA PHE 20 7.824 2.641 2.641 145 1HB PHE 20 2HB PHE 20 5.760 2.581 2.581 146 2HB PHE 20 1HB PHE 20 5.772 0.826 0.826 147 HD1 PHE 20 HD1 PHE 20 8.033 3.693 3.693 148 HD2 PHE 20 HD2 PHE 20 7.020 -0.391 -0.391 149 HE1 PHE 20 HE1 PHE 20 9.662 3.595 3.595 150 HE2 PHE 20 HE2 PHE 20 8.651 -0.480 -0.480 151 HZ PHE 20 HZ PHE 20 9.976 1.510 1.510 152 H ALA 21 H ALA 21 6.577 -0.202 -0.202 153 HA ALA 21 HA ALA 21 8.990 -1.720 -1.720 154 1HB ALA 21 3HB ALA 21 6.298 -2.677 -2.677 155 2HB ALA 21 2HB ALA 21 7.671 -3.733 -3.733 156 3HB ALA 21 1HB ALA 21 6.919 -2.850 -2.850 157 H GLU 22 H GLU 22 6.822 -1.782 -1.782 158 HA GLU 22 HA GLU 22 8.604 -2.715 -2.715 159 1HB GLU 22 2HB GLU 22 6.045 -2.195 -2.195 160 2HB GLU 22 1HB GLU 22 6.532 -0.618 -0.618 161 1HG GLU 22 2HG GLU 22 7.777 -1.720 -1.720 162 2HG GLU 22 1HG GLU 22 7.238 -3.290 -3.290 163 H ASP 23 H ASP 23 8.108 0.508 0.508 164 HA ASP 23 HA ASP 23 10.102 1.616 1.616 165 1HB ASP 23 2HB ASP 23 7.670 2.586 2.586 166 2HB ASP 23 1HB ASP 23 8.790 3.502 3.502 167 H VAL 24 H VAL 24 10.733 0.084 0.084 168 HA VAL 24 HA VAL 24 12.870 1.969 1.969 169 HB VAL 24 HB VAL 24 11.169 0.417 0.417 170 1HG1 VAL 24 2HG1 VAL 24 13.394 2.456 2.456 171 2HG1 VAL 24 1HG1 VAL 24 12.273 2.060 2.060 172 3HG1 VAL 24 3HG1 VAL 24 13.323 0.816 0.816 173 1HG2 VAL 24 2HG2 VAL 24 11.061 3.378 3.378 174 2HG2 VAL 24 1HG2 VAL 24 9.766 2.204 2.204 175 3HG2 VAL 24 3HG2 VAL 24 10.271 2.717 2.717 176 H GLY 25 H GLY 25 11.687 -1.340 -1.340 177 1HA GLY 25 2HA GLY 25 12.825 -3.354 -3.354 178 2HA GLY 25 1HA GLY 25 14.302 -2.438 -2.438 179 H SER 26 H SER 26 15.474 -1.690 -1.690 180 HA SER 26 HA SER 26 14.833 -2.681 -2.681 181 1HB SER 26 2HB SER 26 17.084 -3.907 -3.907 182 2HB SER 26 1HB SER 26 16.011 -4.635 -4.635 183 HG SER 26 HG SER 26 18.369 -3.423 -3.423 184 H ASN 27 H ASN 27 15.751 -0.220 -0.220 185 HA ASN 27 HA ASN 27 18.091 0.866 0.866 186 1HB ASN 27 2HB ASN 27 16.737 1.707 1.707 187 2HB ASN 27 1HB ASN 27 15.683 2.512 2.512 188 1HD2 ASN 27 2HD2 ASN 27 18.175 4.905 4.905 189 2HD2 ASN 27 1HD2 ASN 27 16.824 4.054 4.054 190 H LYS 28 H LYS 28 14.812 0.809 0.809 191 HA LYS 28 HA LYS 28 14.894 2.710 2.710 192 1HB LYS 28 2HB LYS 28 12.865 1.427 1.427 193 2HB LYS 28 1HB LYS 28 12.743 1.971 1.971 194 1HG LYS 28 2HG LYS 28 13.716 -0.465 -0.465 195 2HG LYS 28 1HG LYS 28 13.199 -0.837 -0.837 196 1HD LYS 28 2HD LYS 28 10.953 -0.696 -0.696 197 2HD LYS 28 1HD LYS 28 11.166 0.549 0.549 198 1HE LYS 28 2HE LYS 28 10.508 -1.592 -1.592 199 2HE LYS 28 1HE LYS 28 12.128 -1.148 -1.148 200 1HZ LYS 28 3HZ LYS 28 12.314 -2.641 -2.641 201 2HZ LYS 28 2HZ LYS 28 11.299 -3.471 -3.471 202 3HZ LYS 28 1HZ LYS 28 12.870 -3.036 -3.036
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