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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | position | program | type |
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6023 |
1icy ![]() ![]() |
cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H TYR 1 H TYR 1 -10.108 2.557 -20.139 2 HA TYR 1 HA TYR 1 -10.065 5.236 -21.179 3 1HB TYR 1 HB1 TYR 1 -11.508 4.052 -19.098 4 2HB TYR 1 HB2 TYR 1 -10.178 4.834 -18.207 5 HD1 TYR 1 HD1 TYR 1 -12.194 5.869 -21.197 6 HD2 TYR 1 HD2 TYR 1 -11.211 6.648 -17.125 7 HE1 TYR 1 HE1 TYR 1 -13.690 7.591 -21.208 8 HE2 TYR 1 HE2 TYR 1 -12.648 8.634 -17.170 9 HH TYR 1 HH TYR 1 -14.855 9.151 -18.629 10 HA PRO 2 HA PRO 2 -5.870 6.029 -20.010 11 1HB PRO 2 HB1 PRO 2 -6.046 8.791 -19.187 12 2HB PRO 2 HB2 PRO 2 -5.986 8.166 -20.870 13 1HG PRO 2 HG1 PRO 2 -8.200 9.032 -19.135 14 2HG PRO 2 HG2 PRO 2 -8.070 9.164 -20.964 15 1HD PRO 2 HD1 PRO 2 -9.515 7.539 -19.335 16 2HD PRO 2 HD2 PRO 2 -9.301 7.338 -21.119 17 H SER 3 H SER 3 -4.856 7.592 -17.998 18 HA SER 3 HA SER 3 -4.333 7.726 -15.780 19 1HB SER 3 HB1 SER 3 -6.678 8.476 -15.355 20 2HB SER 3 HB2 SER 3 -7.216 6.828 -15.235 21 HG SER 3 HG SER 3 -6.894 7.509 -13.312 22 H LYS 4 H LYS 4 -6.414 4.909 -15.926 23 HA LYS 4 HA LYS 4 -4.964 2.749 -16.246 24 1HB LYS 4 HB1 LYS 4 -4.248 4.016 -13.607 25 2HB LYS 4 HB2 LYS 4 -4.686 2.335 -13.464 26 1HG LYS 4 HG1 LYS 4 -2.942 1.664 -14.934 27 2HG LYS 4 HG2 LYS 4 -2.817 3.232 -15.680 28 1HD LYS 4 HD1 LYS 4 -2.144 4.090 -13.209 29 2HD LYS 4 HD2 LYS 4 -1.864 2.373 -12.920 30 1HE LYS 4 HE1 LYS 4 0.232 2.973 -13.670 31 2HE LYS 4 HE2 LYS 4 -0.619 2.565 -15.233 32 1HZ LYS 4 HZ1 LYS 4 0.582 4.624 -15.347 33 2HZ LYS 4 HZ2 LYS 4 -1.041 4.745 -15.674 34 3HZ LYS 4 HZ3 LYS 4 -0.511 5.228 -14.214 35 HA PRO 5 HA PRO 5 -8.630 1.433 -13.606 36 1HB PRO 5 HB1 PRO 5 -10.109 3.436 -12.219 37 2HB PRO 5 HB2 PRO 5 -8.803 2.416 -11.539 38 1HG PRO 5 HG1 PRO 5 -8.770 5.267 -12.299 39 2HG PRO 5 HG2 PRO 5 -7.704 4.359 -11.166 40 1HD PRO 5 HD1 PRO 5 -7.289 5.158 -13.827 41 2HD PRO 5 HD2 PRO 5 -6.209 4.202 -12.737 42 H ASP 6 H ASP 6 -11.090 1.686 -13.871 43 HA ASP 6 HA ASP 6 -12.432 3.620 -15.517 44 1HB ASP 6 HB1 ASP 6 -10.998 2.860 -17.289 45 2HB ASP 6 HB2 ASP 6 -11.093 1.157 -16.803 46 H ASN 7 H ASN 7 -14.016 3.241 -13.783 47 HA ASN 7 HA ASN 7 -15.709 1.067 -14.524 48 1HB ASN 7 HB1 ASN 7 -13.812 0.638 -12.433 49 2HB ASN 7 HB2 ASN 7 -15.374 0.932 -11.604 50 1HD2 ASN 7 HD2 ASN 7 -15.953 -1.116 -10.942 51 2HD2 ASN 7 HD2 ASN 7 -16.172 -2.430 -12.099 52 HA PRO 8 HA PRO 8 -18.539 4.072 -13.064 53 1HB PRO 8 HB1 PRO 8 -20.783 2.411 -12.466 54 2HB PRO 8 HB2 PRO 8 -20.255 3.019 -14.070 55 1HG PRO 8 HG1 PRO 8 -20.057 0.306 -12.893 56 2HG PRO 8 HG2 PRO 8 -20.049 0.790 -14.617 57 1HD PRO 8 HD1 PRO 8 -17.835 0.140 -12.915 58 2HD PRO 8 HD2 PRO 8 -17.818 0.720 -14.634 59 H GLY 9 H GLY 9 -20.373 4.081 -11.167 60 1HA GLY 9 HA1 GLY 9 -19.262 4.406 -8.568 61 2HA GLY 9 HA2 GLY 9 -20.983 4.148 -8.986 62 H GLU 10 H GLU 10 -20.182 3.373 -6.615 63 HA GLU 10 HA GLU 10 -20.411 0.509 -6.943 64 1HB GLU 10 HB1 GLU 10 -17.820 1.378 -6.628 65 2HB GLU 10 HB2 GLU 10 -18.312 1.384 -4.924 66 1HG GLU 10 HG1 GLU 10 -18.680 -0.957 -4.952 67 2HG GLU 10 HG2 GLU 10 -18.931 -1.005 -6.727 68 H ASP 11 H ASP 11 -20.825 -0.493 -4.875 69 HA ASP 11 HA ASP 11 -22.859 1.160 -3.379 70 1HB ASP 11 HB1 ASP 11 -21.947 -1.713 -3.386 71 2HB ASP 11 HB2 ASP 11 -23.262 -1.079 -2.345 72 H ALA 12 H ALA 12 -19.941 1.624 -3.083 73 HA ALA 12 HA ALA 12 -19.795 1.860 -0.291 74 1HB ALA 12 HB1 ALA 12 -18.634 0.087 0.517 75 2HB ALA 12 HB2 ALA 12 -19.265 -0.808 -0.834 76 3HB ALA 12 HB3 ALA 12 -17.660 -0.162 -0.968 77 HA PRO 13 HA PRO 13 -16.891 4.235 -3.054 78 1HB PRO 13 HB1 PRO 13 -17.943 6.781 -2.475 79 2HB PRO 13 HB2 PRO 13 -18.369 5.718 -3.865 80 1HG PRO 13 HG1 PRO 13 -19.885 6.308 -1.428 81 2HG PRO 13 HG2 PRO 13 -20.465 5.737 -3.051 82 1HD PRO 13 HD1 PRO 13 -20.107 4.232 -0.653 83 2HD PRO 13 HD2 PRO 13 -20.568 3.668 -2.308 84 H ALA 14 H ALA 14 -15.128 4.116 -1.719 85 HA ALA 14 HA ALA 14 -14.530 6.153 0.266 86 1HB ALA 14 HB1 ALA 14 -14.602 5.045 2.293 87 2HB ALA 14 HB2 ALA 14 -16.032 4.340 1.571 88 3HB ALA 14 HB3 ALA 14 -14.530 3.446 1.562 89 H GLU 15 H GLU 15 -13.282 5.752 -1.972 90 HA GLU 15 HA GLU 15 -10.762 4.342 -1.274 91 1HB GLU 15 HB1 GLU 15 -12.360 4.381 -3.775 92 2HB GLU 15 HB2 GLU 15 -10.652 4.684 -4.010 93 1HG GLU 15 HG1 GLU 15 -10.307 2.522 -2.525 94 2HG GLU 15 HG2 GLU 15 -12.028 2.236 -2.840 95 H ASP 16 H ASP 16 -11.753 7.102 -0.641 96 HA ASP 16 HA ASP 16 -10.276 9.039 -2.104 97 1HB ASP 16 HB1 ASP 16 -11.986 8.933 0.268 98 2HB ASP 16 HB2 ASP 16 -10.389 9.529 0.817 99 H LEU 17 H LEU 17 -9.493 7.521 0.907 100 HA LEU 17 HA LEU 17 -6.718 8.355 0.900 101 1HB LEU 17 HB1 LEU 17 -7.955 6.121 2.500 102 2HB LEU 17 HB2 LEU 17 -6.457 7.004 2.914 103 HG LEU 17 HG LEU 17 -9.345 7.976 2.928 104 1HD1 LEU 17 HD1 LEU 17 -7.517 7.711 5.331 105 2HD1 LEU 17 HD1 LEU 17 -9.283 7.884 5.234 106 3HD1 LEU 17 HD1 LEU 17 -8.528 6.381 4.728 107 1HD2 LEU 17 HD2 LEU 17 -7.602 9.817 4.325 108 2HD2 LEU 17 HD2 LEU 17 -6.896 9.572 2.736 109 3HD2 LEU 17 HD2 LEU 17 -8.579 10.112 2.864 110 H ALA 18 H ALA 18 -8.403 5.796 -0.607 111 HA ALA 18 HA ALA 18 -6.172 3.881 -0.997 112 1HB ALA 18 HB1 ALA 18 -8.789 3.571 -1.232 113 2HB ALA 18 HB2 ALA 18 -8.536 4.151 -2.891 114 3HB ALA 18 HB3 ALA 18 -7.745 2.690 -2.326 115 H ARG 19 H ARG 19 -7.537 6.594 -2.812 116 HA ARG 19 HA ARG 19 -5.571 6.152 -4.931 117 1HB ARG 19 HB1 ARG 19 -7.845 7.789 -4.552 118 2HB ARG 19 HB2 ARG 19 -6.515 8.941 -4.661 119 1HG ARG 19 HG1 ARG 19 -5.897 8.282 -6.798 120 2HG ARG 19 HG2 ARG 19 -6.620 6.641 -6.677 121 1HD ARG 19 HD1 ARG 19 -8.849 7.342 -6.873 122 2HD ARG 19 HD2 ARG 19 -8.437 8.974 -6.547 123 HE ARG 19 HE ARG 19 -7.730 9.415 -8.694 124 1HH1 ARG 19 HH1 ARG 19 -8.167 7.193 -11.457 125 2HH1 ARG 19 HH1 ARG 19 -7.911 8.845 -11.019 126 1HH2 ARG 19 HH2 ARG 19 -8.516 5.527 -9.770 127 2HH2 ARG 19 HH2 ARG 19 -8.580 5.984 -8.159 128 H TYR 20 H TYR 20 -5.792 8.357 -2.234 129 HA TYR 20 HA TYR 20 -3.264 9.674 -2.401 130 1HB TYR 20 HB1 TYR 20 -4.847 10.669 -1.060 131 2HB TYR 20 HB2 TYR 20 -5.163 9.149 -0.200 132 HD1 TYR 20 HD1 TYR 20 -2.188 11.423 -0.855 133 HD2 TYR 20 HD2 TYR 20 -4.317 8.797 1.897 134 HE1 TYR 20 HE1 TYR 20 -0.573 11.910 0.876 135 HE2 TYR 20 HE2 TYR 20 -2.708 9.347 3.643 136 HH TYR 20 HH TYR 20 -1.237 11.181 4.121 137 H TYR 21 H TYR 21 -3.986 6.511 -1.567 138 HA TYR 21 HA TYR 21 -1.842 5.830 0.080 139 1HB TYR 21 HB1 TYR 21 -3.923 4.539 -0.727 140 2HB TYR 21 HB2 TYR 21 -2.860 3.879 -1.994 141 HD1 TYR 21 HD1 TYR 21 -4.360 3.261 1.058 142 HD2 TYR 21 HD2 TYR 21 -0.448 3.118 -0.804 143 HE1 TYR 21 HE1 TYR 21 -3.684 1.570 2.649 144 HE2 TYR 21 HE2 TYR 21 0.268 1.462 0.824 145 HH TYR 21 HH TYR 21 -1.432 0.871 3.697 146 H SER 22 H SER 22 -2.155 5.788 -3.426 147 HA SER 22 HA SER 22 0.457 4.652 -4.034 148 1HB SER 22 HB1 SER 22 -1.706 5.070 -5.522 149 2HB SER 22 HB2 SER 22 -0.817 6.510 -6.014 150 HG SER 22 HG SER 22 -0.220 4.660 -7.296 151 H ALA 23 H ALA 23 -0.660 7.793 -3.095 152 HA ALA 23 HA ALA 23 1.411 9.435 -4.280 153 1HB ALA 23 HB1 ALA 23 0.363 10.395 -1.726 154 2HB ALA 23 HB2 ALA 23 0.170 11.012 -3.409 155 3HB ALA 23 HB3 ALA 23 -0.968 9.857 -2.738 156 H LEU 24 H LEU 24 0.952 7.988 -1.036 157 HA LEU 24 HA LEU 24 3.469 8.780 0.069 158 1HB LEU 24 HB1 LEU 24 1.949 6.205 0.584 159 2HB LEU 24 HB2 LEU 24 3.186 6.876 1.630 160 HG LEU 24 HG LEU 24 0.936 8.779 1.012 161 1HD1 LEU 24 HD1 LEU 24 -0.684 7.770 2.419 162 2HD1 LEU 24 HD1 LEU 24 -0.166 6.506 1.312 163 3HD1 LEU 24 HD1 LEU 24 0.434 6.509 2.975 164 1HD2 LEU 24 HD2 LEU 24 1.261 9.382 3.337 165 2HD2 LEU 24 HD2 LEU 24 2.245 7.956 3.642 166 3HD2 LEU 24 HD2 LEU 24 2.864 9.249 2.590 167 H ARG 25 H ARG 25 2.688 6.433 -2.392 168 HA ARG 25 HA ARG 25 5.130 4.853 -2.176 169 1HB ARG 25 HB1 ARG 25 2.746 4.591 -3.537 170 2HB ARG 25 HB2 ARG 25 3.842 5.102 -4.869 171 1HG ARG 25 HG1 ARG 25 5.243 3.303 -4.545 172 2HG ARG 25 HG2 ARG 25 4.603 2.952 -2.896 173 1HD ARG 25 HD1 ARG 25 2.381 2.825 -4.789 174 2HD ARG 25 HD2 ARG 25 3.781 1.902 -5.394 175 HE ARG 25 HE ARG 25 3.244 1.425 -2.611 176 1HH1 ARG 25 HH1 ARG 25 1.253 -1.469 -3.120 177 2HH1 ARG 25 HH1 ARG 25 2.111 -0.518 -1.948 178 1HH2 ARG 25 HH2 ARG 25 1.257 -0.772 -5.477 179 2HH2 ARG 25 HH2 ARG 25 1.940 0.728 -5.899 180 H HIS 26 H HIS 26 4.167 7.791 -3.933 181 HA HIS 26 HA HIS 26 6.436 7.988 -5.657 182 1HB HIS 26 HB1 HIS 26 4.461 9.302 -6.032 183 2HB HIS 26 HB2 HIS 26 4.714 10.141 -4.481 184 HD1 HIS 26 HD1 HIS 26 5.296 12.562 -5.101 185 HD2 HIS 26 HD2 HIS 26 7.343 9.609 -7.266 186 HE1 HIS 26 HE1 HIS 26 7.019 13.768 -6.532 187 H TYR 27 H TYR 27 5.891 8.984 -2.254 188 HA TYR 27 HA TYR 27 8.433 10.309 -1.848 189 1HB TYR 27 HB1 TYR 27 6.148 9.188 -0.181 190 2HB TYR 27 HB2 TYR 27 7.676 9.454 0.579 191 HD1 TYR 27 HD1 TYR 27 8.741 11.900 0.160 192 HD2 TYR 27 HD2 TYR 27 4.547 10.890 -0.124 193 HE1 TYR 27 HE1 TYR 27 8.179 14.243 0.202 194 HE2 TYR 27 HE2 TYR 27 4.007 13.185 0.391 195 HH TYR 27 HH TYR 27 6.361 15.885 0.299 196 H ILE 28 H ILE 28 7.190 7.101 -1.033 197 HA ILE 28 HA ILE 28 9.773 6.304 -0.053 198 HB ILE 28 HB ILE 28 7.579 4.540 -0.954 199 1HG1 ILE 28 1HG1 ILE 28 8.034 5.277 2.000 200 2HG1 ILE 28 2HG1 ILE 28 7.330 6.521 1.049 201 1HG2 ILE 28 1HG2 ILE 28 9.155 3.544 1.366 202 2HG2 ILE 28 2HG2 ILE 28 8.814 2.780 -0.193 203 3HG2 ILE 28 3HG2 ILE 28 10.215 3.839 0.035 204 1HD1 ILE 28 HD1 ILE 28 5.469 5.480 1.742 205 2HD1 ILE 28 HD1 ILE 28 5.657 4.701 0.165 206 3HD1 ILE 28 HD1 ILE 28 6.162 3.832 1.622 207 H ASN 29 H ASN 29 8.603 6.829 -3.204 208 HA ASN 29 HA ASN 29 10.314 4.862 -4.659 209 1HB ASN 29 HB1 ASN 29 8.099 6.791 -5.347 210 2HB ASN 29 HB2 ASN 29 9.413 6.645 -6.492 211 1HD2 ASN 29 HD2 ASN 29 9.854 5.086 -7.720 212 2HD2 ASN 29 HD2 ASN 29 8.663 3.851 -7.960 213 H LEU 30 H LEU 30 10.937 7.742 -2.970 214 HA LEU 30 HA LEU 30 12.862 8.729 -4.924 215 1HB LEU 30 HB1 LEU 30 12.253 9.230 -1.960 216 2HB LEU 30 HB2 LEU 30 13.612 10.023 -2.723 217 HG LEU 30 HG LEU 30 10.827 10.236 -3.969 218 1HD1 LEU 30 HD1 LEU 30 11.269 12.644 -2.756 219 2HD1 LEU 30 HD1 LEU 30 10.260 11.390 -2.068 220 3HD1 LEU 30 HD1 LEU 30 11.928 11.561 -1.506 221 1HD2 LEU 30 HD2 LEU 30 11.769 12.010 -5.176 222 2HD2 LEU 30 HD2 LEU 30 13.170 12.192 -4.096 223 3HD2 LEU 30 HD2 LEU 30 13.074 10.809 -5.173 224 H ALA 31 H ALA 31 12.784 5.913 -3.173 225 HA ALA 31 HA ALA 31 15.347 5.821 -2.011 226 1HB ALA 31 HB1 ALA 31 13.422 4.218 -1.625 227 2HB ALA 31 HB2 ALA 31 13.731 3.480 -3.219 228 3HB ALA 31 HB3 ALA 31 14.931 3.379 -1.917 229 HA PRO 32 HA PRO 32 17.837 5.321 -5.739 230 1HB PRO 32 HB1 PRO 32 19.929 3.630 -4.794 231 2HB PRO 32 HB2 PRO 32 19.705 5.357 -4.486 232 1HG PRO 32 HG1 PRO 32 19.218 3.051 -2.660 233 2HG PRO 32 HG2 PRO 32 19.607 4.770 -2.288 234 1HD PRO 32 HD1 PRO 32 17.114 3.413 -2.241 235 2HD PRO 32 HD2 PRO 32 17.444 5.136 -1.938 236 H ARG 33 H ARG 33 15.673 3.905 -6.209 237 HA ARG 33 HA ARG 33 14.642 1.934 -6.990 238 1HB ARG 33 HB1 ARG 33 15.798 2.988 -8.856 239 2HB ARG 33 HB2 ARG 33 17.246 2.009 -8.541 240 1HG ARG 33 HG1 ARG 33 16.458 0.168 -9.504 241 2HG ARG 33 HG2 ARG 33 14.901 0.224 -8.686 242 1HD ARG 33 HD1 ARG 33 15.646 1.999 -10.996 243 2HD ARG 33 HD2 ARG 33 14.966 0.386 -11.228 244 HE ARG 33 HE ARG 33 13.309 1.781 -9.372 245 1HH1 ARG 33 HH1 ARG 33 10.704 2.078 -11.727 246 2HH1 ARG 33 HH1 ARG 33 11.110 2.163 -10.054 247 1HH2 ARG 33 HH2 ARG 33 12.384 1.658 -13.276 248 2HH2 ARG 33 HH2 ARG 33 13.916 1.351 -12.680 249 H GLN 34 H GLN 34 14.972 0.883 -4.826 250 HA GLN 34 HA GLN 34 16.814 -1.562 -5.089 251 1HB GLN 34 HB1 GLN 34 17.165 -1.463 -2.840 252 2HB GLN 34 HB2 GLN 34 17.650 0.093 -3.456 253 1HG GLN 34 HG1 GLN 34 16.130 1.249 -2.249 254 2HG GLN 34 HG2 GLN 34 14.785 0.160 -2.550 255 1HE2 GLN 34 1HE2 GLN 34 15.301 -2.211 -1.564 256 2HE2 GLN 34 2HE2 GLN 34 15.559 -1.925 0.162 257 H ARG 35 H ARG 35 14.480 -1.768 -6.341 258 HA ARG 35 HA ARG 35 12.497 -2.886 -4.331 259 1HB ARG 35 HB1 ARG 35 12.150 -1.394 -6.702 260 2HB ARG 35 HB2 ARG 35 11.806 -3.047 -7.201 261 1HG ARG 35 HG1 ARG 35 9.749 -2.715 -6.373 262 2HG ARG 35 HG2 ARG 35 10.486 -2.889 -4.764 263 1HD ARG 35 HD1 ARG 35 11.060 -0.581 -4.604 264 2HD ARG 35 HD2 ARG 35 9.966 -0.194 -5.949 265 HE ARG 35 HE ARG 35 9.408 -0.820 -3.212 266 1HH1 ARG 35 HH1 ARG 35 5.920 -1.404 -3.671 267 2HH1 ARG 35 HH1 ARG 35 7.158 -0.948 -2.543 268 1HH2 ARG 35 HH2 ARG 35 6.574 -1.762 -6.083 269 2HH2 ARG 35 HH2 ARG 35 8.200 -1.502 -6.382 270 H TYR 36 H TYR 36 14.957 -4.173 -4.416 271 HA TYR 36 HA TYR 36 14.178 -6.853 -5.480 272 1HB TYR 36 HB1 TYR 36 15.429 -5.553 -7.209 273 2HB TYR 36 HB2 TYR 36 16.833 -5.544 -6.123 274 HD1 TYR 36 HD1 TYR 36 15.624 -7.199 -8.949 275 HD2 TYR 36 HD2 TYR 36 17.037 -8.290 -4.981 276 HE1 TYR 36 HE1 TYR 36 16.326 -9.370 -9.734 277 HE2 TYR 36 HE2 TYR 36 17.978 -10.223 -5.838 278 HH TYR 36 HH TYR 36 18.400 -10.925 -9.220 279 1HN NH2 37 HN1 NH2 37 16.870 -5.123 -3.970 280 2HN NH2 37 HN2 NH2 37 16.960 -6.184 -2.602 Start of MODEL 2 1 H TYR 1 H TYR 1 -11.589 -26.848 -2.130 2 HA TYR 1 HA TYR 1 -10.103 -26.639 -3.955 3 1HB TYR 1 HB1 TYR 1 -12.848 -25.813 -4.262 4 2HB TYR 1 HB2 TYR 1 -11.862 -24.842 -5.325 5 HD1 TYR 1 HD1 TYR 1 -12.127 -28.587 -4.542 6 HD2 TYR 1 HD2 TYR 1 -11.951 -25.504 -7.546 7 HE1 TYR 1 HE1 TYR 1 -12.239 -30.293 -6.342 8 HE2 TYR 1 HE2 TYR 1 -12.274 -27.253 -9.321 9 HH TYR 1 HH TYR 1 -12.913 -30.124 -9.355 10 HA PRO 2 HA PRO 2 -7.852 -22.836 -4.059 11 1HB PRO 2 HB1 PRO 2 -6.873 -22.628 -6.613 12 2HB PRO 2 HB2 PRO 2 -6.287 -23.811 -5.446 13 1HG PRO 2 HG1 PRO 2 -8.091 -24.295 -7.745 14 2HG PRO 2 HG2 PRO 2 -6.877 -25.375 -6.986 15 1HD PRO 2 HD1 PRO 2 -9.684 -25.483 -6.519 16 2HD PRO 2 HD2 PRO 2 -8.417 -26.215 -5.487 17 H SER 3 H SER 3 -10.306 -21.884 -3.776 18 HA SER 3 HA SER 3 -10.718 -19.824 -5.827 19 1HB SER 3 HB1 SER 3 -12.637 -21.829 -5.042 20 2HB SER 3 HB2 SER 3 -13.128 -20.260 -4.540 21 HG SER 3 HG SER 3 -13.217 -21.363 -6.935 22 H LYS 4 H LYS 4 -10.267 -17.792 -4.742 23 HA LYS 4 HA LYS 4 -11.649 -17.482 -2.121 24 1HB LYS 4 HB1 LYS 4 -9.641 -16.719 -0.990 25 2HB LYS 4 HB2 LYS 4 -9.486 -18.413 -1.480 26 1HG LYS 4 HG1 LYS 4 -7.644 -18.021 -2.691 27 2HG LYS 4 HG2 LYS 4 -8.502 -16.869 -3.717 28 1HD LYS 4 HD1 LYS 4 -6.632 -15.742 -2.812 29 2HD LYS 4 HD2 LYS 4 -8.094 -15.053 -2.079 30 1HE LYS 4 HE1 LYS 4 -7.731 -16.556 -0.053 31 2HE LYS 4 HE2 LYS 4 -6.195 -17.074 -0.756 32 1HZ LYS 4 HZ1 LYS 4 -6.074 -15.172 0.887 33 2HZ LYS 4 HZ2 LYS 4 -5.463 -14.707 -0.538 34 3HZ LYS 4 HZ3 LYS 4 -6.946 -14.250 -0.124 35 HA PRO 5 HA PRO 5 -11.700 -14.022 -5.183 36 1HB PRO 5 HB1 PRO 5 -14.423 -13.586 -5.130 37 2HB PRO 5 HB2 PRO 5 -13.615 -14.550 -6.349 38 1HG PRO 5 HG1 PRO 5 -15.236 -15.434 -4.012 39 2HG PRO 5 HG2 PRO 5 -14.860 -16.357 -5.501 40 1HD PRO 5 HD1 PRO 5 -13.623 -16.608 -2.920 41 2HD PRO 5 HD2 PRO 5 -13.163 -17.464 -4.407 42 H ASP 6 H ASP 6 -11.339 -12.021 -4.545 43 HA ASP 6 HA ASP 6 -12.690 -10.796 -2.190 44 1HB ASP 6 HB1 ASP 6 -10.652 -12.045 -1.511 45 2HB ASP 6 HB2 ASP 6 -9.670 -11.158 -2.668 46 H ASN 7 H ASN 7 -13.619 -9.041 -3.501 47 HA ASN 7 HA ASN 7 -11.803 -7.346 -4.997 48 1HB ASN 7 HB1 ASN 7 -12.889 -8.735 -6.806 49 2HB ASN 7 HB2 ASN 7 -14.458 -8.221 -6.254 50 1HD2 ASN 7 HD2 ASN 7 -11.667 -7.389 -8.146 51 2HD2 ASN 7 HD2 ASN 7 -12.262 -5.808 -8.691 52 HA PRO 8 HA PRO 8 -14.355 -4.717 -2.387 53 1HB PRO 8 HB1 PRO 8 -13.522 -2.205 -3.319 54 2HB PRO 8 HB2 PRO 8 -12.682 -3.164 -2.083 55 1HG PRO 8 HG1 PRO 8 -12.009 -2.753 -4.971 56 2HG PRO 8 HG2 PRO 8 -10.923 -3.122 -3.587 57 1HD PRO 8 HD1 PRO 8 -11.845 -5.011 -5.567 58 2HD PRO 8 HD2 PRO 8 -11.160 -5.438 -3.994 59 H GLY 9 H GLY 9 -16.542 -4.520 -2.848 60 1HA GLY 9 HA1 GLY 9 -17.727 -2.518 -4.387 61 2HA GLY 9 HA2 GLY 9 -17.543 -3.942 -5.445 62 H GLU 10 H GLU 10 -19.628 -2.484 -3.243 63 HA GLU 10 HA GLU 10 -21.470 -3.081 -2.130 64 1HB GLU 10 HB1 GLU 10 -21.373 -5.602 -3.820 65 2HB GLU 10 HB2 GLU 10 -22.728 -5.006 -2.877 66 1HG GLU 10 HG1 GLU 10 -21.975 -2.797 -4.460 67 2HG GLU 10 HG2 GLU 10 -21.923 -4.144 -5.542 68 H ASP 11 H ASP 11 -19.869 -3.198 -0.266 69 HA ASP 11 HA ASP 11 -20.508 -5.362 1.359 70 1HB ASP 11 HB1 ASP 11 -18.520 -6.247 -0.252 71 2HB ASP 11 HB2 ASP 11 -17.462 -5.482 0.947 72 H ALA 12 H ALA 12 -17.739 -3.209 0.763 73 HA ALA 12 HA ALA 12 -18.277 -1.268 2.743 74 1HB ALA 12 HB1 ALA 12 -15.974 -2.076 3.984 75 2HB ALA 12 HB2 ALA 12 -17.600 -2.514 4.530 76 3HB ALA 12 HB3 ALA 12 -16.664 -3.648 3.542 77 HA PRO 13 HA PRO 13 -15.306 -0.199 -0.678 78 1HB PRO 13 HB1 PRO 13 -16.656 2.038 -1.608 79 2HB PRO 13 HB2 PRO 13 -16.874 0.406 -2.255 80 1HG PRO 13 HG1 PRO 13 -18.703 1.961 -0.505 81 2HG PRO 13 HG2 PRO 13 -19.070 0.606 -1.607 82 1HD PRO 13 HD1 PRO 13 -18.759 0.508 1.257 83 2HD PRO 13 HD2 PRO 13 -18.982 -0.885 0.167 84 H ALA 14 H ALA 14 -13.706 1.385 -0.423 85 HA ALA 14 HA ALA 14 -13.932 3.842 1.000 86 1HB ALA 14 HB1 ALA 14 -14.056 2.651 3.040 87 2HB ALA 14 HB2 ALA 14 -12.835 1.461 2.538 88 3HB ALA 14 HB3 ALA 14 -12.369 3.141 2.898 89 H GLU 15 H GLU 15 -13.071 3.593 -1.462 90 HA GLU 15 HA GLU 15 -10.182 3.160 -1.525 91 1HB GLU 15 HB1 GLU 15 -12.337 3.365 -3.545 92 2HB GLU 15 HB2 GLU 15 -10.861 4.208 -3.993 93 1HG GLU 15 HG1 GLU 15 -9.519 2.177 -3.623 94 2HG GLU 15 HG2 GLU 15 -10.949 1.281 -3.142 95 H ASP 16 H ASP 16 -11.519 5.454 -0.015 96 HA ASP 16 HA ASP 16 -10.772 7.980 -1.083 97 1HB ASP 16 HB1 ASP 16 -12.241 7.935 0.794 98 2HB ASP 16 HB2 ASP 16 -11.159 6.940 1.787 99 H LEU 17 H LEU 17 -9.145 6.634 1.760 100 HA LEU 17 HA LEU 17 -6.672 7.695 1.141 101 1HB LEU 17 HB1 LEU 17 -5.764 6.411 2.981 102 2HB LEU 17 HB2 LEU 17 -7.284 7.227 3.357 103 HG LEU 17 HG LEU 17 -8.264 4.803 2.571 104 1HD1 LEU 17 HD1 LEU 17 -6.916 3.012 3.465 105 2HD1 LEU 17 HD1 LEU 17 -5.889 3.908 2.336 106 3HD1 LEU 17 HD1 LEU 17 -5.691 4.137 4.085 107 1HD2 LEU 17 HD2 LEU 17 -8.686 4.368 4.874 108 2HD2 LEU 17 HD2 LEU 17 -7.290 5.330 5.408 109 3HD2 LEU 17 HD2 LEU 17 -8.706 6.120 4.684 110 H ALA 18 H ALA 18 -8.076 4.851 -0.273 111 HA ALA 18 HA ALA 18 -5.724 3.360 -0.914 112 1HB ALA 18 HB1 ALA 18 -8.077 2.486 -1.112 113 2HB ALA 18 HB2 ALA 18 -8.237 3.556 -2.554 114 3HB ALA 18 HB3 ALA 18 -7.048 2.269 -2.552 115 H ARG 19 H ARG 19 -7.452 6.037 -2.618 116 HA ARG 19 HA ARG 19 -5.609 5.985 -4.839 117 1HB ARG 19 HB1 ARG 19 -7.841 7.765 -3.892 118 2HB ARG 19 HB2 ARG 19 -6.569 8.608 -4.779 119 1HG ARG 19 HG1 ARG 19 -7.582 5.992 -5.917 120 2HG ARG 19 HG2 ARG 19 -8.623 7.400 -6.020 121 1HD ARG 19 HD1 ARG 19 -7.280 8.603 -7.386 122 2HD ARG 19 HD2 ARG 19 -5.770 7.898 -6.847 123 HE ARG 19 HE ARG 19 -7.520 7.021 -9.040 124 1HH1 ARG 19 HH1 ARG 19 -5.669 4.111 -9.747 125 2HH1 ARG 19 HH1 ARG 19 -6.785 5.253 -10.387 126 1HH2 ARG 19 HH2 ARG 19 -4.585 4.564 -7.636 127 2HH2 ARG 19 HH2 ARG 19 -5.109 5.967 -6.754 128 H TYR 20 H TYR 20 -5.813 8.039 -1.888 129 HA TYR 20 HA TYR 20 -3.352 9.347 -2.396 130 1HB TYR 20 HB1 TYR 20 -4.923 10.322 -0.868 131 2HB TYR 20 HB2 TYR 20 -5.185 8.797 -0.060 132 HD1 TYR 20 HD1 TYR 20 -4.077 8.211 1.896 133 HD2 TYR 20 HD2 TYR 20 -2.562 11.448 -0.513 134 HE1 TYR 20 HE1 TYR 20 -2.433 8.779 3.685 135 HE2 TYR 20 HE2 TYR 20 -0.875 11.967 1.267 136 HH TYR 20 HH TYR 20 -0.757 10.203 4.350 137 H TYR 21 H TYR 21 -3.897 6.263 -1.316 138 HA TYR 21 HA TYR 21 -1.611 5.506 0.030 139 1HB TYR 21 HB1 TYR 21 -3.677 4.150 -0.820 140 2HB TYR 21 HB2 TYR 21 -2.604 3.594 -2.063 141 HD1 TYR 21 HD1 TYR 21 -3.670 3.316 1.340 142 HD2 TYR 21 HD2 TYR 21 -0.295 2.651 -1.254 143 HE1 TYR 21 HE1 TYR 21 -2.799 1.591 2.915 144 HE2 TYR 21 HE2 TYR 21 0.603 0.954 0.357 145 HH TYR 21 HH TYR 21 -1.197 0.000 3.267 146 H SER 22 H SER 22 -2.083 5.655 -3.490 147 HA SER 22 HA SER 22 0.548 4.846 -4.192 148 1HB SER 22 HB1 SER 22 -1.727 5.178 -5.608 149 2HB SER 22 HB2 SER 22 -0.915 6.674 -6.072 150 HG SER 22 HG SER 22 0.303 4.082 -6.138 151 H ALA 23 H ALA 23 -0.676 7.963 -3.042 152 HA ALA 23 HA ALA 23 1.364 9.617 -4.182 153 1HB ALA 23 HB1 ALA 23 0.246 10.478 -1.559 154 2HB ALA 23 HB2 ALA 23 0.288 11.299 -3.133 155 3HB ALA 23 HB3 ALA 23 -0.979 10.130 -2.807 156 H LEU 24 H LEU 24 0.986 7.993 -0.974 157 HA LEU 24 HA LEU 24 3.505 8.773 0.086 158 1HB LEU 24 HB1 LEU 24 2.096 6.147 0.623 159 2HB LEU 24 HB2 LEU 24 3.322 6.929 1.634 160 HG LEU 24 HG LEU 24 1.225 8.886 1.174 161 1HD1 LEU 24 HD1 LEU 24 -0.747 7.858 1.500 162 2HD1 LEU 24 HD1 LEU 24 0.044 6.403 0.978 163 3HD1 LEU 24 HD1 LEU 24 -0.117 6.710 2.700 164 1HD2 LEU 24 HD2 LEU 24 2.819 8.737 3.118 165 2HD2 LEU 24 HD2 LEU 24 1.135 9.036 3.531 166 3HD2 LEU 24 HD2 LEU 24 1.820 7.425 3.786 167 H ARG 25 H ARG 25 2.582 6.172 -2.156 168 HA ARG 25 HA ARG 25 4.956 4.752 -2.165 169 1HB ARG 25 HB1 ARG 25 2.684 4.439 -3.543 170 2HB ARG 25 HB2 ARG 25 3.638 5.235 -4.823 171 1HG ARG 25 HG1 ARG 25 5.473 3.452 -4.217 172 2HG ARG 25 HG2 ARG 25 4.172 2.641 -3.328 173 1HD ARG 25 HD1 ARG 25 2.830 3.124 -5.631 174 2HD ARG 25 HD2 ARG 25 4.454 3.079 -6.312 175 HE ARG 25 HE ARG 25 2.784 0.900 -5.270 176 1HH1 ARG 25 HH1 ARG 25 4.986 -1.655 -5.510 177 2HH1 ARG 25 HH1 ARG 25 3.409 -1.050 -5.151 178 1HH2 ARG 25 HH2 ARG 25 6.693 0.364 -6.256 179 2HH2 ARG 25 HH2 ARG 25 6.135 1.853 -5.598 180 H HIS 26 H HIS 26 4.104 7.679 -4.090 181 HA HIS 26 HA HIS 26 6.383 7.777 -5.676 182 1HB HIS 26 HB1 HIS 26 4.420 9.196 -6.038 183 2HB HIS 26 HB2 HIS 26 4.734 10.082 -4.534 184 HD1 HIS 26 HD1 HIS 26 5.290 12.477 -5.507 185 HD2 HIS 26 HD2 HIS 26 7.314 9.292 -7.394 186 HE1 HIS 26 HE1 HIS 26 6.969 13.513 -7.126 187 H TYR 27 H TYR 27 5.843 9.168 -2.427 188 HA TYR 27 HA TYR 27 8.387 10.361 -2.064 189 1HB TYR 27 HB1 TYR 27 6.063 9.483 -0.367 190 2HB TYR 27 HB2 TYR 27 7.579 9.745 0.418 191 HD1 TYR 27 HD1 TYR 27 5.517 11.499 -2.225 192 HD2 TYR 27 HD2 TYR 27 7.845 11.822 1.392 193 HE1 TYR 27 HE1 TYR 27 5.129 13.968 -2.177 194 HE2 TYR 27 HE2 TYR 27 7.389 14.277 1.456 195 HH TYR 27 HH TYR 27 5.644 15.969 -1.142 196 H ILE 28 H ILE 28 7.091 7.152 -1.065 197 HA ILE 28 HA ILE 28 9.552 6.238 -0.009 198 HB ILE 28 HB ILE 28 7.056 4.729 -0.920 199 1HG1 ILE 28 1HG1 ILE 28 7.988 5.241 1.948 200 2HG1 ILE 28 2HG1 ILE 28 6.962 6.398 1.075 201 1HG2 ILE 28 1HG2 ILE 28 8.108 2.980 0.770 202 2HG2 ILE 28 2HG2 ILE 28 8.609 2.989 -0.917 203 3HG2 ILE 28 3HG2 ILE 28 9.632 3.739 0.334 204 1HD1 ILE 28 HD1 ILE 28 6.190 3.521 1.683 205 2HD1 ILE 28 HD1 ILE 28 5.564 4.980 2.428 206 3HD1 ILE 28 HD1 ILE 28 5.249 4.671 0.719 207 H ASN 29 H ASN 29 8.492 6.525 -3.262 208 HA ASN 29 HA ASN 29 10.621 4.847 -4.393 209 1HB ASN 29 HB1 ASN 29 8.093 6.082 -5.423 210 2HB ASN 29 HB2 ASN 29 9.406 6.009 -6.550 211 1HD2 ASN 29 HD2 ASN 29 10.285 3.933 -7.159 212 2HD2 ASN 29 HD2 ASN 29 9.551 2.409 -6.666 213 H LEU 30 H LEU 30 10.894 7.672 -2.957 214 HA LEU 30 HA LEU 30 13.226 8.526 -4.603 215 1HB LEU 30 HB1 LEU 30 11.339 9.731 -5.454 216 2HB LEU 30 HB2 LEU 30 10.734 10.160 -3.829 217 HG LEU 30 HG LEU 30 13.483 11.164 -4.424 218 1HD1 LEU 30 HD1 LEU 30 12.313 13.064 -5.925 219 2HD1 LEU 30 HD1 LEU 30 13.053 11.613 -6.590 220 3HD1 LEU 30 HD1 LEU 30 11.291 11.715 -6.416 221 1HD2 LEU 30 HD2 LEU 30 12.018 13.378 -3.799 222 2HD2 LEU 30 HD2 LEU 30 11.029 12.130 -3.023 223 3HD2 LEU 30 HD2 LEU 30 12.746 12.303 -2.652 224 H ALA 31 H ALA 31 12.929 7.026 -2.111 225 HA ALA 31 HA ALA 31 13.443 8.706 0.140 226 1HB ALA 31 HB1 ALA 31 13.466 5.821 -0.445 227 2HB ALA 31 HB2 ALA 31 14.779 6.271 0.644 228 3HB ALA 31 HB3 ALA 31 13.116 6.682 1.045 229 HA PRO 32 HA PRO 32 17.559 10.118 -0.483 230 1HB PRO 32 HB1 PRO 32 18.731 10.054 2.023 231 2HB PRO 32 HB2 PRO 32 17.560 11.247 1.496 232 1HG PRO 32 HG1 PRO 32 17.107 8.958 3.305 233 2HG PRO 32 HG2 PRO 32 16.255 10.504 3.207 234 1HD PRO 32 HD1 PRO 32 15.347 8.016 2.111 235 2HD PRO 32 HD2 PRO 32 14.664 9.629 1.790 236 H ARG 33 H ARG 33 17.840 8.152 -1.835 237 HA ARG 33 HA ARG 33 19.028 6.491 -2.665 238 1HB ARG 33 HB1 ARG 33 20.965 7.717 -2.373 239 2HB ARG 33 HB2 ARG 33 21.021 7.506 -0.616 240 1HG ARG 33 HG1 ARG 33 22.136 5.558 -0.773 241 2HG ARG 33 HG2 ARG 33 21.184 4.974 -2.133 242 1HD ARG 33 HD1 ARG 33 22.623 5.832 -3.730 243 2HD ARG 33 HD2 ARG 33 23.209 7.152 -2.767 244 HE ARG 33 HE ARG 33 24.157 4.349 -2.830 245 1HH1 ARG 33 HH1 ARG 33 26.667 4.902 -0.426 246 2HH1 ARG 33 HH1 ARG 33 26.006 3.794 -1.578 247 1HH2 ARG 33 HH2 ARG 33 25.385 6.954 0.058 248 2HH2 ARG 33 HH2 ARG 33 23.940 7.188 -0.886 249 H GLN 34 H GLN 34 19.968 5.902 0.703 250 HA GLN 34 HA GLN 34 18.568 3.274 0.687 251 1HB GLN 34 HB1 GLN 34 20.479 2.251 1.773 252 2HB GLN 34 HB2 GLN 34 21.002 2.884 0.231 253 1HG GLN 34 HG1 GLN 34 21.378 4.986 2.166 254 2HG GLN 34 HG2 GLN 34 21.913 3.475 2.931 255 1HE2 GLN 34 1HE2 GLN 34 23.775 5.373 2.696 256 2HE2 GLN 34 2HE2 GLN 34 24.988 4.872 1.534 257 H ARG 35 H ARG 35 17.524 5.716 1.626 258 HA ARG 35 HA ARG 35 16.654 6.780 3.415 259 1HB ARG 35 HB1 ARG 35 15.624 4.472 3.611 260 2HB ARG 35 HB2 ARG 35 16.892 4.068 4.780 261 1HG ARG 35 HG1 ARG 35 15.197 4.697 6.215 262 2HG ARG 35 HG2 ARG 35 15.991 6.242 6.039 263 1HD ARG 35 HD1 ARG 35 14.348 6.734 4.120 264 2HD ARG 35 HD2 ARG 35 13.444 5.317 4.693 265 HE ARG 35 HE ARG 35 13.962 6.888 6.976 266 1HH1 ARG 35 HH1 ARG 35 11.227 9.087 6.844 267 2HH1 ARG 35 HH1 ARG 35 12.474 8.411 7.832 268 1HH2 ARG 35 HH2 ARG 35 11.093 8.410 4.516 269 2HH2 ARG 35 HH2 ARG 35 12.228 7.219 3.960 270 H TYR 36 H TYR 36 19.272 7.527 3.264 271 HA TYR 36 HA TYR 36 20.068 7.919 5.969 272 1HB TYR 36 HB1 TYR 36 20.682 5.469 5.603 273 2HB TYR 36 HB2 TYR 36 21.876 5.975 4.445 274 HD1 TYR 36 HD1 TYR 36 24.078 6.495 5.268 275 HD2 TYR 36 HD2 TYR 36 20.708 6.466 7.958 276 HE1 TYR 36 HE1 TYR 36 25.626 6.668 7.228 277 HE2 TYR 36 HE2 TYR 36 22.263 6.724 9.897 278 HH TYR 36 HH TYR 36 25.750 6.299 9.550 279 1HN NH2 37 HN1 NH2 37 21.332 7.498 2.662 280 2HN NH2 37 HN2 NH2 37 22.122 9.091 2.593 Start of MODEL 3 1 H TYR 1 H TYR 1 -6.326 -13.098 2.881 2 HA TYR 1 HA TYR 1 -8.337 -14.556 3.063 3 1HB TYR 1 HB1 TYR 1 -7.571 -14.318 5.818 4 2HB TYR 1 HB2 TYR 1 -9.222 -13.771 5.702 5 HD1 TYR 1 HD1 TYR 1 -7.016 -16.634 4.647 6 HD2 TYR 1 HD2 TYR 1 -10.960 -15.268 5.747 7 HE1 TYR 1 HE1 TYR 1 -7.790 -18.903 4.764 8 HE2 TYR 1 HE2 TYR 1 -11.703 -17.586 5.911 9 HH TYR 1 HH TYR 1 -9.547 -20.348 5.334 10 HA PRO 2 HA PRO 2 -10.606 -10.523 4.109 11 1HB PRO 2 HB1 PRO 2 -9.111 -8.354 5.158 12 2HB PRO 2 HB2 PRO 2 -10.082 -9.558 6.087 13 1HG PRO 2 HG1 PRO 2 -7.161 -9.308 5.826 14 2HG PRO 2 HG2 PRO 2 -8.108 -10.147 7.133 15 1HD PRO 2 HD1 PRO 2 -6.726 -11.070 4.918 16 2HD PRO 2 HD2 PRO 2 -7.718 -12.033 6.091 17 H SER 3 H SER 3 -10.853 -10.029 1.969 18 HA SER 3 HA SER 3 -8.891 -8.173 0.660 19 1HB SER 3 HB1 SER 3 -9.574 -10.933 -0.130 20 2HB SER 3 HB2 SER 3 -10.108 -9.779 -1.375 21 HG SER 3 HG SER 3 -7.834 -8.885 -0.979 22 H LYS 4 H LYS 4 -9.785 -6.491 -0.324 23 HA LYS 4 HA LYS 4 -12.773 -6.355 -0.484 24 1HB LYS 4 HB1 LYS 4 -10.704 -4.402 0.494 25 2HB LYS 4 HB2 LYS 4 -12.174 -3.826 -0.295 26 1HG LYS 4 HG1 LYS 4 -12.239 -5.858 1.989 27 2HG LYS 4 HG2 LYS 4 -12.291 -4.098 2.204 28 1HD LYS 4 HD1 LYS 4 -14.258 -4.181 0.442 29 2HD LYS 4 HD2 LYS 4 -14.353 -5.889 0.762 30 1HE LYS 4 HE1 LYS 4 -15.073 -5.642 2.972 31 2HE LYS 4 HE2 LYS 4 -14.367 -4.045 3.120 32 1HZ LYS 4 HZ1 LYS 4 -16.948 -4.538 2.518 33 2HZ LYS 4 HZ2 LYS 4 -16.235 -3.142 2.509 34 3HZ LYS 4 HZ3 LYS 4 -16.357 -3.963 1.073 35 HA PRO 5 HA PRO 5 -11.122 -6.109 -4.745 36 1HB PRO 5 HB1 PRO 5 -13.324 -7.555 -5.848 37 2HB PRO 5 HB2 PRO 5 -11.773 -8.238 -5.280 38 1HG PRO 5 HG1 PRO 5 -14.474 -8.344 -4.044 39 2HG PRO 5 HG2 PRO 5 -13.042 -9.431 -3.801 40 1HD PRO 5 HD1 PRO 5 -13.987 -7.284 -2.110 41 2HD PRO 5 HD2 PRO 5 -12.443 -8.252 -1.991 42 H ASP 6 H ASP 6 -12.770 -5.648 -6.757 43 HA ASP 6 HA ASP 6 -14.149 -4.156 -7.799 44 1HB ASP 6 HB1 ASP 6 -15.373 -3.379 -5.134 45 2HB ASP 6 HB2 ASP 6 -16.091 -3.246 -6.708 46 H ASN 7 H ASN 7 -14.015 -1.972 -8.347 47 HA ASN 7 HA ASN 7 -12.183 -0.256 -6.574 48 1HB ASN 7 HB1 ASN 7 -12.252 -0.622 -9.544 49 2HB ASN 7 HB2 ASN 7 -11.639 0.853 -8.773 50 1HD2 ASN 7 HD2 ASN 7 -11.260 -2.672 -8.784 51 2HD2 ASN 7 HD2 ASN 7 -9.581 -2.702 -8.325 52 HA PRO 8 HA PRO 8 -16.268 1.799 -7.088 53 1HB PRO 8 HB1 PRO 8 -16.437 2.641 -4.348 54 2HB PRO 8 HB2 PRO 8 -17.093 1.149 -5.064 55 1HG PRO 8 HG1 PRO 8 -14.701 1.556 -3.320 56 2HG PRO 8 HG2 PRO 8 -15.697 0.071 -3.575 57 1HD PRO 8 HD1 PRO 8 -13.143 0.710 -4.721 58 2HD PRO 8 HD2 PRO 8 -14.266 -0.661 -5.044 59 H GLY 9 H GLY 9 -16.634 4.169 -5.700 60 1HA GLY 9 HA1 GLY 9 -14.799 6.028 -5.094 61 2HA GLY 9 HA2 GLY 9 -14.566 5.897 -6.884 62 H GLU 10 H GLU 10 -17.292 6.295 -4.450 63 HA GLU 10 HA GLU 10 -18.166 8.670 -5.714 64 1HB GLU 10 HB1 GLU 10 -18.900 6.742 -7.535 65 2HB GLU 10 HB2 GLU 10 -20.129 6.430 -6.312 66 1HG GLU 10 HG1 GLU 10 -20.894 8.742 -6.516 67 2HG GLU 10 HG2 GLU 10 -19.504 9.141 -7.584 68 H ASP 11 H ASP 11 -19.710 9.570 -4.409 69 HA ASP 11 HA ASP 11 -20.892 10.007 -2.496 70 1HB ASP 11 HB1 ASP 11 -22.247 8.040 -3.788 71 2HB ASP 11 HB2 ASP 11 -21.828 7.111 -2.362 72 H ALA 12 H ALA 12 -19.033 10.321 -1.216 73 HA ALA 12 HA ALA 12 -17.597 9.902 0.570 74 1HB ALA 12 HB1 ALA 12 -18.443 8.573 2.399 75 2HB ALA 12 HB2 ALA 12 -19.684 9.665 1.721 76 3HB ALA 12 HB3 ALA 12 -19.738 7.927 1.375 77 HA PRO 13 HA PRO 13 -15.763 6.260 -1.573 78 1HB PRO 13 HB1 PRO 13 -13.185 7.378 -1.812 79 2HB PRO 13 HB2 PRO 13 -14.510 7.473 -2.999 80 1HG PRO 13 HG1 PRO 13 -13.549 9.601 -1.169 81 2HG PRO 13 HG2 PRO 13 -14.415 9.767 -2.728 82 1HD PRO 13 HD1 PRO 13 -15.355 9.955 -0.021 83 2HD PRO 13 HD2 PRO 13 -16.352 9.994 -1.525 84 H ALA 14 H ALA 14 -15.427 4.699 -0.147 85 HA ALA 14 HA ALA 14 -14.144 5.158 2.485 86 1HB ALA 14 HB1 ALA 14 -14.481 2.617 2.570 87 2HB ALA 14 HB2 ALA 14 -15.884 3.636 2.656 88 3HB ALA 14 HB3 ALA 14 -15.506 2.884 1.089 89 H GLU 15 H GLU 15 -13.266 3.843 -0.684 90 HA GLU 15 HA GLU 15 -10.585 3.035 0.326 91 1HB GLU 15 HB1 GLU 15 -12.339 2.232 -1.908 92 2HB GLU 15 HB2 GLU 15 -10.716 2.698 -2.428 93 1HG GLU 15 HG1 GLU 15 -9.768 1.109 -0.616 94 2HG GLU 15 HG2 GLU 15 -11.486 0.731 -0.183 95 H ASP 16 H ASP 16 -11.759 5.927 0.020 96 HA ASP 16 HA ASP 16 -10.395 7.154 -2.115 97 1HB ASP 16 HB1 ASP 16 -11.976 8.082 -0.077 98 2HB ASP 16 HB2 ASP 16 -10.439 8.542 0.608 99 H LEU 17 H LEU 17 -9.343 6.171 1.046 100 HA LEU 17 HA LEU 17 -6.704 7.384 0.973 101 1HB LEU 17 HB1 LEU 17 -7.469 4.969 2.600 102 2HB LEU 17 HB2 LEU 17 -6.189 6.178 2.932 103 HG LEU 17 HG LEU 17 -9.204 6.777 2.989 104 1HD1 LEU 17 HD1 LEU 17 -9.304 6.321 5.164 105 2HD1 LEU 17 HD1 LEU 17 -8.028 5.172 4.790 106 3HD1 LEU 17 HD1 LEU 17 -7.610 6.727 5.508 107 1HD2 LEU 17 HD2 LEU 17 -8.377 8.898 2.764 108 2HD2 LEU 17 HD2 LEU 17 -7.972 8.735 4.469 109 3HD2 LEU 17 HD2 LEU 17 -6.728 8.456 3.246 110 H ALA 18 H ALA 18 -8.083 4.610 -0.528 111 HA ALA 18 HA ALA 18 -5.738 3.014 -0.822 112 1HB ALA 18 HB1 ALA 18 -8.220 2.410 -1.151 113 2HB ALA 18 HB2 ALA 18 -8.063 3.045 -2.808 114 3HB ALA 18 HB3 ALA 18 -7.071 1.695 -2.298 115 H ARG 19 H ARG 19 -7.374 5.545 -2.762 116 HA ARG 19 HA ARG 19 -5.404 5.399 -4.937 117 1HB ARG 19 HB1 ARG 19 -7.748 7.047 -4.165 118 2HB ARG 19 HB2 ARG 19 -6.512 8.009 -4.970 119 1HG ARG 19 HG1 ARG 19 -6.584 6.915 -6.951 120 2HG ARG 19 HG2 ARG 19 -7.136 5.376 -6.275 121 1HD ARG 19 HD1 ARG 19 -9.265 5.826 -6.615 122 2HD ARG 19 HD2 ARG 19 -9.174 7.365 -5.737 123 HE ARG 19 HE ARG 19 -8.053 7.474 -8.387 124 1HH1 ARG 19 HH1 ARG 19 -10.764 9.386 -9.631 125 2HH1 ARG 19 HH1 ARG 19 -9.198 8.750 -10.025 126 1HH2 ARG 19 HH2 ARG 19 -11.866 8.775 -7.592 127 2HH2 ARG 19 HH2 ARG 19 -11.031 7.785 -6.470 128 H TYR 20 H TYR 20 -5.908 7.553 -2.174 129 HA TYR 20 HA TYR 20 -3.590 9.188 -2.633 130 1HB TYR 20 HB1 TYR 20 -4.890 8.375 -0.006 131 2HB TYR 20 HB2 TYR 20 -3.918 9.835 -0.235 132 HD1 TYR 20 HD1 TYR 20 -6.918 9.482 0.816 133 HD2 TYR 20 HD2 TYR 20 -5.198 10.659 -2.992 134 HE1 TYR 20 HE1 TYR 20 -8.943 10.670 0.258 135 HE2 TYR 20 HE2 TYR 20 -7.243 11.892 -3.501 136 HH TYR 20 HH TYR 20 -10.094 11.834 -1.372 137 H TYR 21 H TYR 21 -3.778 5.960 -1.729 138 HA TYR 21 HA TYR 21 -1.558 5.688 -0.042 139 1HB TYR 21 HB1 TYR 21 -3.452 4.052 -0.733 140 2HB TYR 21 HB2 TYR 21 -2.394 3.661 -2.101 141 HD1 TYR 21 HD1 TYR 21 -2.540 3.954 1.623 142 HD2 TYR 21 HD2 TYR 21 -0.806 2.009 -1.787 143 HE1 TYR 21 HE1 TYR 21 -1.520 2.329 3.068 144 HE2 TYR 21 HE2 TYR 21 0.164 0.239 -0.265 145 HH TYR 21 HH TYR 21 -0.145 0.409 3.229 146 H SER 22 H SER 22 -1.963 5.511 -3.579 147 HA SER 22 HA SER 22 0.698 4.762 -4.203 148 1HB SER 22 HB1 SER 22 -1.603 5.827 -5.689 149 2HB SER 22 HB2 SER 22 -0.088 6.322 -6.375 150 HG SER 22 HG SER 22 0.616 4.109 -6.274 151 H ALA 23 H ALA 23 -0.671 7.778 -3.116 152 HA ALA 23 HA ALA 23 1.266 9.579 -4.226 153 1HB ALA 23 HB1 ALA 23 -1.021 10.135 -3.211 154 2HB ALA 23 HB2 ALA 23 -0.243 9.963 -1.607 155 3HB ALA 23 HB3 ALA 23 0.340 11.186 -2.698 156 H LEU 24 H LEU 24 0.904 8.074 -0.968 157 HA LEU 24 HA LEU 24 3.425 9.054 0.047 158 1HB LEU 24 HB1 LEU 24 1.874 6.566 0.759 159 2HB LEU 24 HB2 LEU 24 3.183 7.297 1.745 160 HG LEU 24 HG LEU 24 0.949 9.190 1.088 161 1HD1 LEU 24 HD1 LEU 24 -0.674 8.105 2.661 162 2HD1 LEU 24 HD1 LEU 24 -0.451 7.274 1.131 163 3HD1 LEU 24 HD1 LEU 24 0.283 6.614 2.588 164 1HD2 LEU 24 HD2 LEU 24 2.411 8.312 3.621 165 2HD2 LEU 24 HD2 LEU 24 2.486 9.844 2.753 166 3HD2 LEU 24 HD2 LEU 24 1.021 9.399 3.641 167 H ARG 25 H ARG 25 2.574 6.518 -2.223 168 HA ARG 25 HA ARG 25 5.034 4.992 -1.915 169 1HB ARG 25 HB1 ARG 25 2.694 5.000 -3.646 170 2HB ARG 25 HB2 ARG 25 4.119 4.820 -4.649 171 1HG ARG 25 HG1 ARG 25 3.836 3.226 -2.142 172 2HG ARG 25 HG2 ARG 25 2.641 2.890 -3.357 173 1HD ARG 25 HD1 ARG 25 4.755 2.751 -4.986 174 2HD ARG 25 HD2 ARG 25 5.643 2.540 -3.423 175 HE ARG 25 HE ARG 25 3.266 0.859 -3.790 176 1HH1 ARG 25 HH1 ARG 25 5.099 -2.095 -4.505 177 2HH1 ARG 25 HH1 ARG 25 3.562 -1.440 -4.143 178 1HH2 ARG 25 HH2 ARG 25 7.017 -0.537 -4.781 179 2HH2 ARG 25 HH2 ARG 25 6.698 1.136 -4.545 180 H HIS 26 H HIS 26 4.090 7.832 -3.839 181 HA HIS 26 HA HIS 26 6.332 7.837 -5.610 182 1HB HIS 26 HB1 HIS 26 4.378 9.281 -5.906 183 2HB HIS 26 HB2 HIS 26 4.763 10.151 -4.412 184 HD1 HIS 26 HD1 HIS 26 5.461 12.442 -5.149 185 HD2 HIS 26 HD2 HIS 26 7.230 9.392 -7.377 186 HE1 HIS 26 HE1 HIS 26 7.114 13.549 -6.675 187 H TYR 27 H TYR 27 5.937 9.032 -2.263 188 HA TYR 27 HA TYR 27 8.557 10.237 -2.019 189 1HB TYR 27 HB1 TYR 27 6.269 9.387 -0.226 190 2HB TYR 27 HB2 TYR 27 7.812 9.615 0.494 191 HD1 TYR 27 HD1 TYR 27 4.976 11.274 -1.183 192 HD2 TYR 27 HD2 TYR 27 8.855 11.835 0.670 193 HE1 TYR 27 HE1 TYR 27 4.560 13.696 -1.020 194 HE2 TYR 27 HE2 TYR 27 8.420 14.260 0.829 195 HH TYR 27 HH TYR 27 5.284 15.698 -0.090 196 H ILE 28 H ILE 28 7.203 7.085 -1.200 197 HA ILE 28 HA ILE 28 9.794 6.147 -0.145 198 HB ILE 28 HB ILE 28 7.061 4.898 -0.764 199 1HG1 ILE 28 1HG1 ILE 28 7.708 4.199 1.789 200 2HG1 ILE 28 2HG1 ILE 28 8.739 5.620 1.692 201 1HG2 ILE 28 1HG2 ILE 28 9.521 3.357 -0.026 202 2HG2 ILE 28 2HG2 ILE 28 7.768 2.839 -0.070 203 3HG2 ILE 28 3HG2 ILE 28 8.580 3.185 -1.537 204 1HD1 ILE 28 HD1 ILE 28 6.867 7.030 1.102 205 2HD1 ILE 28 HD1 ILE 28 5.782 5.613 1.055 206 3HD1 ILE 28 HD1 ILE 28 6.461 6.173 2.580 207 H ASN 29 H ASN 29 8.626 6.744 -3.284 208 HA ASN 29 HA ASN 29 10.516 4.799 -4.520 209 1HB ASN 29 HB1 ASN 29 7.897 6.203 -5.364 210 2HB ASN 29 HB2 ASN 29 9.090 5.907 -6.619 211 1HD2 ASN 29 HD2 ASN 29 6.541 4.463 -5.333 212 2HD2 ASN 29 HD2 ASN 29 6.957 2.814 -5.850 213 H LEU 30 H LEU 30 11.071 7.431 -3.050 214 HA LEU 30 HA LEU 30 12.974 8.320 -5.121 215 1HB LEU 30 HB1 LEU 30 10.764 9.521 -5.505 216 2HB LEU 30 HB2 LEU 30 10.887 10.259 -3.910 217 HG LEU 30 HG LEU 30 13.271 10.507 -5.819 218 1HD1 LEU 30 HD1 LEU 30 11.821 12.687 -6.616 219 2HD1 LEU 30 HD1 LEU 30 11.955 11.143 -7.449 220 3HD1 LEU 30 HD1 LEU 30 10.536 11.493 -6.440 221 1HD2 LEU 30 HD2 LEU 30 12.334 11.871 -3.383 222 2HD2 LEU 30 HD2 LEU 30 13.869 12.027 -4.272 223 3HD2 LEU 30 HD2 LEU 30 12.473 13.053 -4.624 224 H ALA 31 H ALA 31 12.887 6.959 -2.485 225 HA ALA 31 HA ALA 31 13.696 8.740 -0.377 226 1HB ALA 31 HB1 ALA 31 13.762 6.813 0.767 227 2HB ALA 31 HB2 ALA 31 13.364 5.935 -0.707 228 3HB ALA 31 HB3 ALA 31 15.054 6.145 -0.213 229 HA PRO 32 HA PRO 32 18.186 7.995 -1.919 230 1HB PRO 32 HB1 PRO 32 18.535 6.715 -4.413 231 2HB PRO 32 HB2 PRO 32 18.588 5.939 -2.801 232 1HG PRO 32 HG1 PRO 32 16.489 5.830 -4.865 233 2HG PRO 32 HG2 PRO 32 16.806 4.667 -3.516 234 1HD PRO 32 HD1 PRO 32 14.838 6.668 -3.772 235 2HD PRO 32 HD2 PRO 32 15.190 5.645 -2.353 236 H ARG 33 H ARG 33 18.347 10.155 -2.295 237 HA ARG 33 HA ARG 33 18.826 11.128 -4.889 238 1HB ARG 33 HB1 ARG 33 16.123 10.983 -4.812 239 2HB ARG 33 HB2 ARG 33 16.219 12.319 -3.748 240 1HG ARG 33 HG1 ARG 33 17.670 12.208 -6.471 241 2HG ARG 33 HG2 ARG 33 15.966 12.618 -6.300 242 1HD ARG 33 HD1 ARG 33 17.061 14.362 -4.424 243 2HD ARG 33 HD2 ARG 33 18.410 14.207 -5.539 244 HE ARG 33 HE ARG 33 17.212 15.409 -7.099 245 1HH1 ARG 33 HH1 ARG 33 13.859 16.581 -6.965 246 2HH1 ARG 33 HH1 ARG 33 15.361 16.659 -7.822 247 1HH2 ARG 33 HH2 ARG 33 13.672 15.203 -4.987 248 2HH2 ARG 33 HH2 ARG 33 15.023 14.274 -4.529 249 H GLN 34 H GLN 34 20.651 11.772 -3.649 250 HA GLN 34 HA GLN 34 21.922 13.269 -2.534 251 1HB GLN 34 HB1 GLN 34 20.529 14.926 -3.959 252 2HB GLN 34 HB2 GLN 34 19.491 15.188 -2.538 253 1HG GLN 34 HG1 GLN 34 21.108 16.922 -2.559 254 2HG GLN 34 HG2 GLN 34 21.461 15.849 -1.193 255 1HE2 GLN 34 1HE2 GLN 34 23.599 16.862 -1.270 256 2HE2 GLN 34 2HE2 GLN 34 24.787 16.189 -2.397 257 H ARG 35 H ARG 35 21.629 11.577 -0.894 258 HA ARG 35 HA ARG 35 20.100 12.538 1.520 259 1HB ARG 35 HB1 ARG 35 20.442 9.967 0.340 260 2HB ARG 35 HB2 ARG 35 21.431 9.934 1.799 261 1HG ARG 35 HG1 ARG 35 19.627 10.184 3.235 262 2HG ARG 35 HG2 ARG 35 18.660 11.130 2.107 263 1HD ARG 35 HD1 ARG 35 17.508 9.251 2.060 264 2HD ARG 35 HD2 ARG 35 18.501 8.994 0.648 265 HE ARG 35 HE ARG 35 19.977 7.878 2.721 266 1HH1 ARG 35 HH1 ARG 35 18.468 4.734 2.996 267 2HH1 ARG 35 HH1 ARG 35 19.859 5.732 3.368 268 1HH2 ARG 35 HH2 ARG 35 16.583 5.740 1.919 269 2HH2 ARG 35 HH2 ARG 35 16.707 7.402 1.470 270 H TYR 36 H TYR 36 23.214 12.678 0.133 271 HA TYR 36 HA TYR 36 24.298 13.551 2.674 272 1HB TYR 36 HB1 TYR 36 24.544 10.826 1.959 273 2HB TYR 36 HB2 TYR 36 26.034 11.521 1.370 274 HD1 TYR 36 HD1 TYR 36 27.596 12.690 2.978 275 HD2 TYR 36 HD2 TYR 36 24.065 10.555 4.294 276 HE1 TYR 36 HE1 TYR 36 28.509 12.569 5.273 277 HE2 TYR 36 HE2 TYR 36 24.994 10.439 6.578 278 HH TYR 36 HH TYR 36 26.647 11.703 8.010 279 1HN NH2 37 HN1 NH2 37 25.704 15.176 2.256 280 2HN NH2 37 HN2 NH2 37 26.441 15.496 0.681 Start of MODEL 4 1 H TYR 1 H TYR 1 -20.359 -11.815 3.854 2 HA TYR 1 HA TYR 1 -21.957 -13.679 5.451 3 1HB TYR 1 HB1 TYR 1 -22.111 -10.826 5.759 4 2HB TYR 1 HB2 TYR 1 -23.487 -11.318 4.847 5 HD1 TYR 1 HD1 TYR 1 -25.411 -11.579 6.164 6 HD2 TYR 1 HD2 TYR 1 -21.590 -12.796 7.754 7 HE1 TYR 1 HE1 TYR 1 -26.542 -12.598 8.106 8 HE2 TYR 1 HE2 TYR 1 -22.724 -13.643 9.792 9 HH TYR 1 HH TYR 1 -25.544 -14.582 10.241 10 HA PRO 2 HA PRO 2 -23.803 -14.180 1.316 11 1HB PRO 2 HB1 PRO 2 -26.200 -15.428 1.906 12 2HB PRO 2 HB2 PRO 2 -24.645 -16.214 1.995 13 1HG PRO 2 HG1 PRO 2 -26.339 -15.155 4.206 14 2HG PRO 2 HG2 PRO 2 -25.242 -16.577 4.203 15 1HD PRO 2 HD1 PRO 2 -24.730 -13.952 5.167 16 2HD PRO 2 HD2 PRO 2 -23.534 -15.257 5.063 17 H SER 3 H SER 3 -26.134 -13.751 0.322 18 HA SER 3 HA SER 3 -27.782 -12.296 -0.217 19 1HB SER 3 HB1 SER 3 -28.289 -12.328 2.322 20 2HB SER 3 HB2 SER 3 -27.445 -10.779 2.410 21 HG SER 3 HG SER 3 -29.317 -9.983 1.889 22 H LYS 4 H LYS 4 -27.864 -9.918 -0.991 23 HA LYS 4 HA LYS 4 -25.920 -8.025 -0.471 24 1HB LYS 4 HB1 LYS 4 -24.958 -10.026 -2.331 25 2HB LYS 4 HB2 LYS 4 -25.078 -8.467 -3.161 26 1HG LYS 4 HG1 LYS 4 -23.713 -7.369 -1.480 27 2HG LYS 4 HG2 LYS 4 -23.730 -8.793 -0.440 28 1HD LYS 4 HD1 LYS 4 -22.675 -10.018 -2.563 29 2HD LYS 4 HD2 LYS 4 -22.378 -8.357 -3.103 30 1HE LYS 4 HE1 LYS 4 -20.364 -8.915 -1.936 31 2HE LYS 4 HE2 LYS 4 -21.302 -7.957 -0.785 32 1HZ LYS 4 HZ1 LYS 4 -21.074 -10.925 -0.749 33 2HZ LYS 4 HZ2 LYS 4 -20.374 -9.843 0.241 34 3HZ LYS 4 HZ3 LYS 4 -22.003 -10.016 0.263 35 HA PRO 5 HA PRO 5 -29.668 -6.634 -2.672 36 1HB PRO 5 HB1 PRO 5 -30.337 -4.645 -0.852 37 2HB PRO 5 HB2 PRO 5 -30.914 -6.308 -0.758 38 1HG PRO 5 HG1 PRO 5 -28.884 -4.993 0.915 39 2HG PRO 5 HG2 PRO 5 -29.839 -6.430 1.259 40 1HD PRO 5 HD1 PRO 5 -27.107 -6.254 0.366 41 2HD PRO 5 HD2 PRO 5 -28.064 -7.755 0.626 42 H ASP 6 H ASP 6 -30.163 -4.347 -3.413 43 HA ASP 6 HA ASP 6 -27.842 -3.166 -4.587 44 1HB ASP 6 HB1 ASP 6 -30.636 -2.017 -4.505 45 2HB ASP 6 HB2 ASP 6 -29.373 -1.639 -5.677 46 H ASN 7 H ASN 7 -26.533 -1.537 -3.531 47 HA ASN 7 HA ASN 7 -28.032 0.388 -1.887 48 1HB ASN 7 HB1 ASN 7 -26.413 0.543 -0.083 49 2HB ASN 7 HB2 ASN 7 -27.223 -0.994 -0.149 50 1HD2 ASN 7 HD2 ASN 7 -26.054 -2.930 -1.050 51 2HD2 ASN 7 HD2 ASN 7 -24.314 -2.818 -1.258 52 HA PRO 8 HA PRO 8 -25.597 3.105 -4.301 53 1HB PRO 8 HB1 PRO 8 -25.775 5.470 -2.887 54 2HB PRO 8 HB2 PRO 8 -27.013 4.795 -3.954 55 1HG PRO 8 HG1 PRO 8 -27.040 4.874 -0.992 56 2HG PRO 8 HG2 PRO 8 -28.390 4.793 -2.134 57 1HD PRO 8 HD1 PRO 8 -27.305 2.632 -0.661 58 2HD PRO 8 HD2 PRO 8 -28.463 2.520 -2.026 59 H GLY 9 H GLY 9 -23.661 4.808 -3.913 60 1HA GLY 9 HA1 GLY 9 -21.664 3.246 -2.430 61 2HA GLY 9 HA2 GLY 9 -21.356 4.309 -3.746 62 H GLU 10 H GLU 10 -21.756 4.038 -0.310 63 HA GLU 10 HA GLU 10 -20.688 6.626 0.411 64 1HB GLU 10 HB1 GLU 10 -22.814 7.596 1.358 65 2HB GLU 10 HB2 GLU 10 -22.643 7.607 -0.365 66 1HG GLU 10 HG1 GLU 10 -24.060 5.241 0.048 67 2HG GLU 10 HG2 GLU 10 -24.604 6.224 1.361 68 H ASP 11 H ASP 11 -19.790 4.306 1.482 69 HA ASP 11 HA ASP 11 -20.012 4.399 4.263 70 1HB ASP 11 HB1 ASP 11 -22.252 3.794 4.429 71 2HB ASP 11 HB2 ASP 11 -22.250 2.750 3.013 72 H ALA 12 H ALA 12 -20.616 1.386 2.693 73 HA ALA 12 HA ALA 12 -18.227 0.167 3.282 74 1HB ALA 12 HB1 ALA 12 -19.352 -1.631 2.560 75 2HB ALA 12 HB2 ALA 12 -20.646 -0.579 1.938 76 3HB ALA 12 HB3 ALA 12 -19.283 -1.055 0.890 77 HA PRO 13 HA PRO 13 -16.354 1.143 -0.928 78 1HB PRO 13 HB1 PRO 13 -17.582 3.000 -2.600 79 2HB PRO 13 HB2 PRO 13 -17.876 1.226 -2.676 80 1HG PRO 13 HG1 PRO 13 -19.542 3.392 -1.633 81 2HG PRO 13 HG2 PRO 13 -19.990 1.788 -2.350 82 1HD PRO 13 HD1 PRO 13 -19.878 2.525 0.421 83 2HD PRO 13 HD2 PRO 13 -20.059 0.862 -0.182 84 H ALA 14 H ALA 14 -14.673 2.353 -0.264 85 HA ALA 14 HA ALA 14 -14.698 5.214 -0.304 86 1HB ALA 14 HB1 ALA 14 -15.658 4.546 2.014 87 2HB ALA 14 HB2 ALA 14 -14.009 4.023 2.393 88 3HB ALA 14 HB3 ALA 14 -14.333 5.721 1.956 89 H GLU 15 H GLU 15 -13.351 3.870 -1.979 90 HA GLU 15 HA GLU 15 -10.676 3.153 -0.937 91 1HB GLU 15 HB1 GLU 15 -12.042 2.550 -3.493 92 2HB GLU 15 HB2 GLU 15 -10.348 2.915 -3.633 93 1HG GLU 15 HG1 GLU 15 -10.413 0.566 -3.447 94 2HG GLU 15 HG2 GLU 15 -9.833 1.111 -1.905 95 H ASP 16 H ASP 16 -11.815 5.987 -1.039 96 HA ASP 16 HA ASP 16 -10.452 7.614 -2.799 97 1HB ASP 16 HB1 ASP 16 -10.771 8.427 0.134 98 2HB ASP 16 HB2 ASP 16 -10.903 9.416 -1.303 99 H LEU 17 H LEU 17 -9.525 6.745 0.521 100 HA LEU 17 HA LEU 17 -6.916 7.794 0.424 101 1HB LEU 17 HB1 LEU 17 -7.605 5.525 2.249 102 2HB LEU 17 HB2 LEU 17 -6.409 6.777 2.452 103 HG LEU 17 HG LEU 17 -9.386 7.213 2.435 104 1HD1 LEU 17 HD1 LEU 17 -7.613 7.576 4.811 105 2HD1 LEU 17 HD1 LEU 17 -9.392 7.576 4.732 106 3HD1 LEU 17 HD1 LEU 17 -8.490 6.060 4.474 107 1HD2 LEU 17 HD2 LEU 17 -9.035 9.481 3.198 108 2HD2 LEU 17 HD2 LEU 17 -7.278 9.291 3.055 109 3HD2 LEU 17 HD2 LEU 17 -8.295 9.264 1.596 110 H ALA 18 H ALA 18 -8.260 4.783 -0.752 111 HA ALA 18 HA ALA 18 -5.873 3.189 -0.960 112 1HB ALA 18 HB1 ALA 18 -7.255 1.675 -1.977 113 2HB ALA 18 HB2 ALA 18 -8.548 2.748 -1.400 114 3HB ALA 18 HB3 ALA 18 -7.938 2.886 -3.055 115 H ARG 19 H ARG 19 -7.547 5.550 -3.129 116 HA ARG 19 HA ARG 19 -5.493 5.279 -5.154 117 1HB ARG 19 HB1 ARG 19 -7.451 7.588 -4.682 118 2HB ARG 19 HB2 ARG 19 -6.269 7.426 -5.971 119 1HG ARG 19 HG1 ARG 19 -7.749 4.947 -5.893 120 2HG ARG 19 HG2 ARG 19 -8.944 6.208 -5.722 121 1HD ARG 19 HD1 ARG 19 -7.935 7.305 -7.807 122 2HD ARG 19 HD2 ARG 19 -6.806 5.936 -7.877 123 HE ARG 19 HE ARG 19 -8.533 4.423 -8.381 124 1HH1 ARG 19 HH1 ARG 19 -11.802 5.101 -9.326 125 2HH1 ARG 19 HH1 ARG 19 -10.524 3.956 -9.366 126 1HH2 ARG 19 HH2 ARG 19 -11.528 7.156 -8.142 127 2HH2 ARG 19 HH2 ARG 19 -10.026 7.458 -7.380 128 H TYR 20 H TYR 20 -6.018 7.678 -2.567 129 HA TYR 20 HA TYR 20 -3.598 9.091 -3.060 130 1HB TYR 20 HB1 TYR 20 -5.284 10.148 -1.748 131 2HB TYR 20 HB2 TYR 20 -5.501 8.757 -0.737 132 HD1 TYR 20 HD1 TYR 20 -2.783 11.277 -1.494 133 HD2 TYR 20 HD2 TYR 20 -4.736 8.731 1.396 134 HE1 TYR 20 HE1 TYR 20 -1.228 12.082 0.267 135 HE2 TYR 20 HE2 TYR 20 -3.239 9.605 3.172 136 HH TYR 20 HH TYR 20 -0.509 11.828 2.409 137 H TYR 21 H TYR 21 -3.959 6.095 -1.563 138 HA TYR 21 HA TYR 21 -1.667 5.738 -0.056 139 1HB TYR 21 HB1 TYR 21 -3.649 4.205 -0.902 140 2HB TYR 21 HB2 TYR 21 -2.493 3.630 -2.049 141 HD1 TYR 21 HD1 TYR 21 -3.919 3.077 0.985 142 HD2 TYR 21 HD2 TYR 21 0.042 3.343 -0.672 143 HE1 TYR 21 HE1 TYR 21 -3.060 1.772 2.860 144 HE2 TYR 21 HE2 TYR 21 0.946 2.087 1.252 145 HH TYR 21 HH TYR 21 0.034 0.279 2.861 146 H SER 22 H SER 22 -2.007 5.548 -3.620 147 HA SER 22 HA SER 22 0.708 4.759 -4.020 148 1HB SER 22 HB1 SER 22 -1.518 5.452 -5.778 149 2HB SER 22 HB2 SER 22 0.018 6.111 -6.305 150 HG SER 22 HG SER 22 0.297 4.208 -7.097 151 H ALA 23 H ALA 23 -0.670 7.876 -3.264 152 HA ALA 23 HA ALA 23 1.386 9.529 -4.334 153 1HB ALA 23 HB1 ALA 23 0.338 11.254 -3.192 154 2HB ALA 23 HB2 ALA 23 -1.000 10.099 -3.342 155 3HB ALA 23 HB3 ALA 23 -0.107 10.230 -1.804 156 H LEU 24 H LEU 24 0.873 8.110 -1.063 157 HA LEU 24 HA LEU 24 3.342 8.947 0.119 158 1HB LEU 24 HB1 LEU 24 1.765 6.383 0.626 159 2HB LEU 24 HB2 LEU 24 2.970 7.125 1.704 160 HG LEU 24 HG LEU 24 0.792 9.004 0.915 161 1HD1 LEU 24 HD1 LEU 24 -0.636 7.961 2.851 162 2HD1 LEU 24 HD1 LEU 24 -0.857 7.421 1.193 163 3HD1 LEU 24 HD1 LEU 24 0.103 6.427 2.325 164 1HD2 LEU 24 HD2 LEU 24 2.675 9.262 2.708 165 2HD2 LEU 24 HD2 LEU 24 1.027 9.804 3.048 166 3HD2 LEU 24 HD2 LEU 24 1.610 8.254 3.685 167 H ARG 25 H ARG 25 2.571 6.404 -2.165 168 HA ARG 25 HA ARG 25 5.034 4.962 -1.808 169 1HB ARG 25 HB1 ARG 25 2.705 4.737 -3.371 170 2HB ARG 25 HB2 ARG 25 3.997 4.849 -4.552 171 1HG ARG 25 HG1 ARG 25 4.818 2.768 -4.011 172 2HG ARG 25 HG2 ARG 25 4.604 2.998 -2.283 173 1HD ARG 25 HD1 ARG 25 2.043 2.858 -2.740 174 2HD ARG 25 HD2 ARG 25 2.524 2.153 -4.285 175 HE ARG 25 HE ARG 25 3.904 0.973 -2.041 176 1HH1 ARG 25 HH1 ARG 25 1.904 -1.879 -1.991 177 2HH1 ARG 25 HH1 ARG 25 3.247 -1.078 -1.257 178 1HH2 ARG 25 HH2 ARG 25 0.498 -0.677 -3.553 179 2HH2 ARG 25 HH2 ARG 25 0.741 1.031 -3.655 180 H HIS 26 H HIS 26 4.068 7.760 -3.857 181 HA HIS 26 HA HIS 26 6.336 7.767 -5.515 182 1HB HIS 26 HB1 HIS 26 4.482 9.199 -5.998 183 2HB HIS 26 HB2 HIS 26 4.649 10.043 -4.475 184 HD1 HIS 26 HD1 HIS 26 5.350 12.440 -5.105 185 HD2 HIS 26 HD2 HIS 26 7.409 9.392 -7.187 186 HE1 HIS 26 HE1 HIS 26 7.106 13.587 -6.546 187 H TYR 27 H TYR 27 5.847 9.154 -2.164 188 HA TYR 27 HA TYR 27 8.307 10.384 -1.810 189 1HB TYR 27 HB1 TYR 27 6.174 9.149 -0.065 190 2HB TYR 27 HB2 TYR 27 7.695 9.544 0.618 191 HD1 TYR 27 HD1 TYR 27 8.584 11.871 0.617 192 HD2 TYR 27 HD2 TYR 27 4.584 10.900 -0.671 193 HE1 TYR 27 HE1 TYR 27 7.913 14.244 0.910 194 HE2 TYR 27 HE2 TYR 27 3.903 13.264 -0.316 195 HH TYR 27 HH TYR 27 4.992 15.290 1.353 196 H ILE 28 H ILE 28 7.349 6.985 -1.180 197 HA ILE 28 HA ILE 28 10.064 6.307 -0.287 198 HB ILE 28 HB ILE 28 7.591 4.634 -0.808 199 1HG1 ILE 28 1HG1 ILE 28 8.729 5.132 1.959 200 2HG1 ILE 28 2HG1 ILE 28 7.919 6.494 1.189 201 1HG2 ILE 28 1HG2 ILE 28 8.757 2.938 0.690 202 2HG2 ILE 28 2HG2 ILE 28 9.461 3.095 -0.922 203 3HG2 ILE 28 3HG2 ILE 28 10.262 3.842 0.473 204 1HD1 ILE 28 HD1 ILE 28 5.955 4.900 0.730 205 2HD1 ILE 28 HD1 ILE 28 6.697 3.851 1.963 206 3HD1 ILE 28 HD1 ILE 28 6.220 5.511 2.371 207 H ASN 29 H ASN 29 8.510 6.689 -3.323 208 HA ASN 29 HA ASN 29 10.030 4.734 -4.798 209 1HB ASN 29 HB1 ASN 29 7.772 6.203 -5.343 210 2HB ASN 29 HB2 ASN 29 8.952 7.088 -6.292 211 1HD2 ASN 29 HD2 ASN 29 7.065 4.217 -5.904 212 2HD2 ASN 29 HD2 ASN 29 7.548 3.426 -7.421 213 H LEU 30 H LEU 30 10.832 7.732 -3.391 214 HA LEU 30 HA LEU 30 12.854 8.532 -5.296 215 1HB LEU 30 HB1 LEU 30 12.265 9.202 -2.398 216 2HB LEU 30 HB2 LEU 30 13.772 9.729 -3.174 217 HG LEU 30 HG LEU 30 12.473 10.868 -4.969 218 1HD1 LEU 30 HD1 LEU 30 10.353 9.762 -4.982 219 2HD1 LEU 30 HD1 LEU 30 10.119 10.055 -3.249 220 3HD1 LEU 30 HD1 LEU 30 10.033 11.393 -4.395 221 1HD2 LEU 30 HD2 LEU 30 11.529 12.663 -3.278 222 2HD2 LEU 30 HD2 LEU 30 12.311 11.633 -2.063 223 3HD2 LEU 30 HD2 LEU 30 13.267 12.346 -3.380 224 H ALA 31 H ALA 31 12.698 5.686 -3.453 225 HA ALA 31 HA ALA 31 15.423 5.138 -4.128 226 1HB ALA 31 HB1 ALA 31 14.731 5.790 -1.258 227 2HB ALA 31 HB2 ALA 31 15.999 4.588 -1.590 228 3HB ALA 31 HB3 ALA 31 16.163 6.246 -2.195 229 HA PRO 32 HA PRO 32 13.595 1.100 -4.117 230 1HB PRO 32 HB1 PRO 32 15.797 -0.555 -3.833 231 2HB PRO 32 HB2 PRO 32 15.306 0.237 -5.330 232 1HG PRO 32 HG1 PRO 32 17.552 0.974 -3.519 233 2HG PRO 32 HG2 PRO 32 17.350 1.265 -5.263 234 1HD PRO 32 HD1 PRO 32 16.913 3.174 -3.192 235 2HD PRO 32 HD2 PRO 32 16.436 3.336 -4.902 236 H ARG 33 H ARG 33 12.462 1.421 -2.071 237 HA ARG 33 HA ARG 33 11.913 1.065 0.097 238 1HB ARG 33 HB1 ARG 33 11.924 -1.342 -0.825 239 2HB ARG 33 HB2 ARG 33 13.575 -1.427 -0.278 240 1HG ARG 33 HG1 ARG 33 12.089 -2.552 1.301 241 2HG ARG 33 HG2 ARG 33 12.893 -1.223 2.056 242 1HD ARG 33 HD1 ARG 33 10.745 -1.099 2.893 243 2HD ARG 33 HD2 ARG 33 10.652 0.115 1.637 244 HE ARG 33 HE ARG 33 9.485 -2.667 1.693 245 1HH1 ARG 33 HH1 ARG 33 7.768 -2.596 -1.210 246 2HH1 ARG 33 HH1 ARG 33 8.099 -3.327 0.323 247 1HH2 ARG 33 HH2 ARG 33 9.101 -0.538 -1.689 248 2HH2 ARG 33 HH2 ARG 33 10.236 -0.015 -0.463 249 H GLN 34 H GLN 34 13.456 2.952 0.688 250 HA GLN 34 HA GLN 34 15.297 3.842 1.688 251 1HB GLN 34 HB1 GLN 34 15.513 3.251 3.948 252 2HB GLN 34 HB2 GLN 34 13.811 3.315 3.526 253 1HG GLN 34 HG1 GLN 34 15.310 0.681 3.619 254 2HG GLN 34 HG2 GLN 34 14.803 1.468 5.107 255 1HE2 GLN 34 1HE2 GLN 34 13.814 -0.938 5.005 256 2HE2 GLN 34 2HE2 GLN 34 12.120 -0.924 4.575 257 H ARG 35 H ARG 35 16.099 1.645 -0.245 258 HA ARG 35 HA ARG 35 17.905 0.497 -0.906 259 1HB ARG 35 HB1 ARG 35 19.181 2.582 0.858 260 2HB ARG 35 HB2 ARG 35 20.177 1.257 0.293 261 1HG ARG 35 HG1 ARG 35 19.969 1.765 -1.934 262 2HG ARG 35 HG2 ARG 35 18.416 2.580 -1.731 263 1HD ARG 35 HD1 ARG 35 19.329 4.555 -0.935 264 2HD ARG 35 HD2 ARG 35 20.786 3.741 -0.323 265 HE ARG 35 HE ARG 35 20.554 3.652 -3.234 266 1HH1 ARG 35 HH1 ARG 35 23.248 5.866 -3.684 267 2HH1 ARG 35 HH1 ARG 35 22.208 4.700 -4.424 268 1HH2 ARG 35 HH2 ARG 35 22.941 6.366 -1.328 269 2HH2 ARG 35 HH2 ARG 35 21.660 5.553 -0.491 270 H TYR 36 H TYR 36 16.217 -0.861 0.911 271 HA TYR 36 HA TYR 36 17.996 -2.819 1.954 272 1HB TYR 36 HB1 TYR 36 18.201 -0.872 3.607 273 2HB TYR 36 HB2 TYR 36 16.509 -1.106 3.981 274 HD1 TYR 36 HD1 TYR 36 16.274 -2.045 6.103 275 HD2 TYR 36 HD2 TYR 36 19.496 -3.383 3.556 276 HE1 TYR 36 HE1 TYR 36 16.906 -3.758 7.786 277 HE2 TYR 36 HE2 TYR 36 20.058 -5.150 5.193 278 HH TYR 36 HH TYR 36 19.513 -6.129 7.238 279 1HN NH2 37 HN1 NH2 37 16.611 -4.379 3.552 280 2HN NH2 37 HN2 NH2 37 14.964 -4.653 2.951 Start of MODEL 5 1 H TYR 1 H TYR 1 5.000 -4.742 -0.115 2 HA TYR 1 HA TYR 1 4.986 -7.047 1.607 3 1HB TYR 1 HB1 TYR 1 6.473 -4.548 1.450 4 2HB TYR 1 HB2 TYR 1 5.658 -4.569 3.016 5 HD1 TYR 1 HD1 TYR 1 5.831 -6.713 4.476 6 HD2 TYR 1 HD2 TYR 1 8.485 -5.662 1.245 7 HE1 TYR 1 HE1 TYR 1 7.624 -8.057 5.497 8 HE2 TYR 1 HE2 TYR 1 10.254 -7.084 2.229 9 HH TYR 1 HH TYR 1 9.510 -8.984 5.204 10 HA PRO 2 HA PRO 2 1.954 -4.326 4.140 11 1HB PRO 2 HB1 PRO 2 0.850 -2.103 2.987 12 2HB PRO 2 HB2 PRO 2 2.291 -2.151 4.037 13 1HG PRO 2 HG1 PRO 2 2.195 -1.678 1.104 14 2HG PRO 2 HG2 PRO 2 3.463 -1.269 2.289 15 1HD PRO 2 HD1 PRO 2 3.329 -3.413 0.488 16 2HD PRO 2 HD2 PRO 2 4.587 -3.096 1.719 17 H SER 3 H SER 3 1.213 -4.162 0.642 18 HA SER 3 HA SER 3 -1.479 -4.446 0.557 19 1HB SER 3 HB1 SER 3 0.620 -5.031 -1.337 20 2HB SER 3 HB2 SER 3 -0.349 -6.486 -1.220 21 HG SER 3 HG SER 3 -1.500 -5.420 -2.617 22 H LYS 4 H LYS 4 -2.971 -6.113 0.262 23 HA LYS 4 HA LYS 4 -2.592 -8.742 0.863 24 1HB LYS 4 HB1 LYS 4 -2.270 -7.080 3.292 25 2HB LYS 4 HB2 LYS 4 -3.734 -8.015 3.449 26 1HG LYS 4 HG1 LYS 4 -1.315 -9.464 2.402 27 2HG LYS 4 HG2 LYS 4 -1.263 -8.928 4.069 28 1HD LYS 4 HD1 LYS 4 -3.017 -10.254 4.746 29 2HD LYS 4 HD2 LYS 4 -3.860 -10.142 3.208 30 1HE LYS 4 HE1 LYS 4 -2.214 -11.617 2.158 31 2HE LYS 4 HE2 LYS 4 -1.435 -11.848 3.666 32 1HZ LYS 4 HZ1 LYS 4 -4.089 -12.665 2.960 33 2HZ LYS 4 HZ2 LYS 4 -2.784 -13.550 3.492 34 3HZ LYS 4 HZ3 LYS 4 -3.605 -12.590 4.547 35 HA PRO 5 HA PRO 5 -7.141 -7.729 1.358 36 1HB PRO 5 HB1 PRO 5 -7.933 -5.104 1.562 37 2HB PRO 5 HB2 PRO 5 -7.578 -6.181 2.933 38 1HG PRO 5 HG1 PRO 5 -5.937 -3.899 2.056 39 2HG PRO 5 HG2 PRO 5 -5.999 -4.823 3.574 40 1HD PRO 5 HD1 PRO 5 -4.112 -5.011 1.525 41 2HD PRO 5 HD2 PRO 5 -4.220 -5.887 3.042 42 H ASP 6 H ASP 6 -8.768 -7.159 -0.370 43 HA ASP 6 HA ASP 6 -8.294 -5.354 -2.491 44 1HB ASP 6 HB1 ASP 6 -6.380 -7.051 -2.949 45 2HB ASP 6 HB2 ASP 6 -7.617 -8.315 -3.065 46 H ASN 7 H ASN 7 -10.058 -5.442 -3.928 47 HA ASN 7 HA ASN 7 -11.786 -7.580 -4.065 48 1HB ASN 7 HB1 ASN 7 -13.814 -6.824 -2.881 49 2HB ASN 7 HB2 ASN 7 -12.503 -7.076 -1.710 50 1HD2 ASN 7 HD2 ASN 7 -11.999 -5.341 -0.381 51 2HD2 ASN 7 HD2 ASN 7 -12.625 -3.718 -0.687 52 HA PRO 8 HA PRO 8 -12.993 -4.872 -7.334 53 1HB PRO 8 HB1 PRO 8 -15.266 -6.187 -8.278 54 2HB PRO 8 HB2 PRO 8 -13.577 -6.622 -8.658 55 1HG PRO 8 HG1 PRO 8 -15.497 -8.027 -6.864 56 2HG PRO 8 HG2 PRO 8 -14.029 -8.644 -7.654 57 1HD PRO 8 HD1 PRO 8 -14.334 -7.814 -4.936 58 2HD PRO 8 HD2 PRO 8 -12.849 -8.325 -5.786 59 H GLY 9 H GLY 9 -15.906 -6.046 -5.426 60 1HA GLY 9 HA1 GLY 9 -16.653 -3.255 -4.942 61 2HA GLY 9 HA2 GLY 9 -17.785 -4.244 -5.897 62 H GLU 10 H GLU 10 -18.170 -3.126 -3.170 63 HA GLU 10 HA GLU 10 -19.088 -5.572 -2.015 64 1HB GLU 10 HB1 GLU 10 -16.647 -4.307 -1.054 65 2HB GLU 10 HB2 GLU 10 -17.834 -4.143 0.195 66 1HG GLU 10 HG1 GLU 10 -17.008 -6.732 -1.153 67 2HG GLU 10 HG2 GLU 10 -16.525 -6.250 0.460 68 H ASP 11 H ASP 11 -19.994 -4.771 0.343 69 HA ASP 11 HA ASP 11 -21.927 -2.676 -0.410 70 1HB ASP 11 HB1 ASP 11 -22.251 -5.169 0.859 71 2HB ASP 11 HB2 ASP 11 -22.345 -4.059 2.195 72 H ALA 12 H ALA 12 -19.165 -2.089 0.367 73 HA ALA 12 HA ALA 12 -19.640 0.104 2.026 74 1HB ALA 12 HB1 ALA 12 -17.882 -1.741 3.642 75 2HB ALA 12 HB2 ALA 12 -19.046 -0.511 4.154 76 3HB ALA 12 HB3 ALA 12 -19.582 -2.111 3.664 77 HA PRO 13 HA PRO 13 -15.730 -0.209 -0.452 78 1HB PRO 13 HB1 PRO 13 -16.307 1.788 -2.299 79 2HB PRO 13 HB2 PRO 13 -16.573 0.037 -2.530 80 1HG PRO 13 HG1 PRO 13 -18.586 2.179 -2.010 81 2HG PRO 13 HG2 PRO 13 -18.801 0.543 -2.715 82 1HD PRO 13 HD1 PRO 13 -19.385 1.411 -0.040 83 2HD PRO 13 HD2 PRO 13 -19.507 -0.216 -0.758 84 H ALA 14 H ALA 14 -13.958 1.237 -0.377 85 HA ALA 14 HA ALA 14 -14.095 3.997 0.248 86 1HB ALA 14 HB1 ALA 14 -14.681 2.470 2.548 87 2HB ALA 14 HB2 ALA 14 -13.050 2.945 2.730 88 3HB ALA 14 HB3 ALA 14 -14.285 4.143 2.502 89 H GLU 15 H GLU 15 -12.804 3.128 -1.645 90 HA GLU 15 HA GLU 15 -10.095 2.408 -0.806 91 1HB GLU 15 HB1 GLU 15 -11.610 2.252 -3.282 92 2HB GLU 15 HB2 GLU 15 -10.019 2.901 -3.585 93 1HG GLU 15 HG1 GLU 15 -9.630 0.582 -3.707 94 2HG GLU 15 HG2 GLU 15 -9.219 0.806 -2.039 95 H ASP 16 H ASP 16 -11.425 5.095 -0.201 96 HA ASP 16 HA ASP 16 -10.289 7.176 -1.754 97 1HB ASP 16 HB1 ASP 16 -10.376 8.360 0.579 98 2HB ASP 16 HB2 ASP 16 -11.898 7.920 -0.211 99 H LEU 17 H LEU 17 -9.148 5.612 1.227 100 HA LEU 17 HA LEU 17 -6.560 6.915 1.159 101 1HB LEU 17 HB1 LEU 17 -7.152 4.360 2.607 102 2HB LEU 17 HB2 LEU 17 -5.940 5.569 3.009 103 HG LEU 17 HG LEU 17 -8.882 6.331 3.034 104 1HD1 LEU 17 HD1 LEU 17 -8.626 4.204 4.272 105 2HD1 LEU 17 HD1 LEU 17 -7.541 5.043 5.384 106 3HD1 LEU 17 HD1 LEU 17 -9.219 5.581 5.182 107 1HD2 LEU 17 HD2 LEU 17 -7.239 8.153 3.278 108 2HD2 LEU 17 HD2 LEU 17 -8.176 7.911 4.753 109 3HD2 LEU 17 HD2 LEU 17 -6.542 7.256 4.637 110 H ALA 18 H ALA 18 -7.863 4.179 -0.461 111 HA ALA 18 HA ALA 18 -5.447 2.727 -0.972 112 1HB ALA 18 HB1 ALA 18 -8.154 2.508 -1.554 113 2HB ALA 18 HB2 ALA 18 -7.379 2.465 -3.121 114 3HB ALA 18 HB3 ALA 18 -6.938 1.297 -1.867 115 H ARG 19 H ARG 19 -7.259 5.331 -2.658 116 HA ARG 19 HA ARG 19 -5.362 5.379 -4.869 117 1HB ARG 19 HB1 ARG 19 -7.860 6.581 -4.276 118 2HB ARG 19 HB2 ARG 19 -6.748 7.925 -4.401 119 1HG ARG 19 HG1 ARG 19 -6.236 7.575 -6.579 120 2HG ARG 19 HG2 ARG 19 -6.442 5.847 -6.567 121 1HD ARG 19 HD1 ARG 19 -8.943 7.488 -6.121 122 2HD ARG 19 HD2 ARG 19 -8.388 7.188 -7.749 123 HE ARG 19 HE ARG 19 -9.486 5.261 -5.865 124 1HH1 ARG 19 HH1 ARG 19 -9.137 2.630 -8.251 125 2HH1 ARG 19 HH1 ARG 19 -9.919 3.128 -6.780 126 1HH2 ARG 19 HH2 ARG 19 -7.973 4.190 -9.491 127 2HH2 ARG 19 HH2 ARG 19 -7.583 5.749 -8.875 128 H TYR 20 H TYR 20 -5.804 7.343 -1.989 129 HA TYR 20 HA TYR 20 -3.588 9.032 -2.375 130 1HB TYR 20 HB1 TYR 20 -4.752 8.069 0.223 131 2HB TYR 20 HB2 TYR 20 -3.904 9.590 0.013 132 HD1 TYR 20 HD1 TYR 20 -6.763 9.070 1.220 133 HD2 TYR 20 HD2 TYR 20 -5.423 10.329 -2.684 134 HE1 TYR 20 HE1 TYR 20 -8.943 10.104 0.803 135 HE2 TYR 20 HE2 TYR 20 -7.569 11.415 -3.069 136 HH TYR 20 HH TYR 20 -9.996 11.125 -2.229 137 H TYR 21 H TYR 21 -3.686 5.878 -1.675 138 HA TYR 21 HA TYR 21 -1.388 5.546 -0.109 139 1HB TYR 21 HB1 TYR 21 -3.227 3.808 -0.888 140 2HB TYR 21 HB2 TYR 21 -2.150 3.523 -2.251 141 HD1 TYR 21 HD1 TYR 21 -1.687 4.120 1.462 142 HD2 TYR 21 HD2 TYR 21 -1.068 1.474 -1.884 143 HE1 TYR 21 HE1 TYR 21 -0.599 2.508 2.936 144 HE2 TYR 21 HE2 TYR 21 -0.062 -0.157 -0.378 145 HH TYR 21 HH TYR 21 1.168 -0.059 1.812 146 H SER 22 H SER 22 -1.833 5.602 -3.622 147 HA SER 22 HA SER 22 0.737 4.850 -4.422 148 1HB SER 22 HB1 SER 22 0.147 5.710 -6.509 149 2HB SER 22 HB2 SER 22 -1.429 5.307 -5.815 150 HG SER 22 HG SER 22 -1.895 7.356 -5.625 151 H ALA 23 H ALA 23 -0.605 7.936 -3.285 152 HA ALA 23 HA ALA 23 1.397 9.771 -4.048 153 1HB ALA 23 HB1 ALA 23 0.514 11.206 -2.367 154 2HB ALA 23 HB2 ALA 23 -0.861 10.353 -3.123 155 3HB ALA 23 HB3 ALA 23 -0.269 9.888 -1.509 156 H LEU 24 H LEU 24 0.964 8.184 -0.892 157 HA LEU 24 HA LEU 24 3.505 8.947 0.133 158 1HB LEU 24 HB1 LEU 24 2.040 6.388 0.780 159 2HB LEU 24 HB2 LEU 24 3.214 7.206 1.771 160 HG LEU 24 HG LEU 24 1.033 9.081 1.122 161 1HD1 LEU 24 HD1 LEU 24 -0.003 6.887 2.816 162 2HD1 LEU 24 HD1 LEU 24 -0.847 8.025 1.721 163 3HD1 LEU 24 HD1 LEU 24 -0.044 6.614 1.068 164 1HD2 LEU 24 HD2 LEU 24 2.233 7.913 3.639 165 2HD2 LEU 24 HD2 LEU 24 2.390 9.538 2.988 166 3HD2 LEU 24 HD2 LEU 24 0.839 9.014 3.681 167 H ARG 25 H ARG 25 2.597 6.588 -2.247 168 HA ARG 25 HA ARG 25 4.960 4.913 -2.024 169 1HB ARG 25 HB1 ARG 25 2.589 4.680 -3.338 170 2HB ARG 25 HB2 ARG 25 3.639 5.193 -4.694 171 1HG ARG 25 HG1 ARG 25 5.091 3.386 -4.438 172 2HG ARG 25 HG2 ARG 25 4.457 2.968 -2.836 173 1HD ARG 25 HD1 ARG 25 2.765 1.825 -3.585 174 2HD ARG 25 HD2 ARG 25 2.206 2.977 -4.729 175 HE ARG 25 HE ARG 25 3.811 0.673 -5.268 176 1HH1 ARG 25 HH1 ARG 25 4.055 1.532 -8.745 177 2HH1 ARG 25 HH1 ARG 25 4.374 0.319 -7.520 178 1HH2 ARG 25 HH2 ARG 25 3.271 3.698 -8.024 179 2HH2 ARG 25 HH2 ARG 25 2.963 3.932 -6.334 180 H HIS 26 H HIS 26 4.016 7.809 -3.944 181 HA HIS 26 HA HIS 26 6.271 7.869 -5.634 182 1HB HIS 26 HB1 HIS 26 4.276 9.209 -5.933 183 2HB HIS 26 HB2 HIS 26 4.723 10.217 -4.566 184 HD1 HIS 26 HD1 HIS 26 7.484 9.061 -6.925 185 HD2 HIS 26 HD2 HIS 26 5.013 12.297 -6.137 186 HE1 HIS 26 HE1 HIS 26 8.437 10.997 -8.231 187 H TYR 27 H TYR 27 5.781 9.115 -2.313 188 HA TYR 27 HA TYR 27 8.297 10.382 -2.048 189 1HB TYR 27 HB1 TYR 27 6.037 9.463 -0.309 190 2HB TYR 27 HB2 TYR 27 7.613 9.662 0.438 191 HD1 TYR 27 HD1 TYR 27 5.688 11.523 -2.219 192 HD2 TYR 27 HD2 TYR 27 7.750 11.676 1.565 193 HE1 TYR 27 HE1 TYR 27 5.014 13.829 -1.933 194 HE2 TYR 27 HE2 TYR 27 7.129 14.030 1.789 195 HH TYR 27 HH TYR 27 5.191 15.653 0.918 196 H ILE 28 H ILE 28 7.111 7.131 -1.183 197 HA ILE 28 HA ILE 28 9.751 6.334 -0.166 198 HB ILE 28 HB ILE 28 7.144 4.890 -0.663 199 1HG1 ILE 28 1HG1 ILE 28 8.541 5.452 1.971 200 2HG1 ILE 28 2HG1 ILE 28 7.436 6.621 1.259 201 1HG2 ILE 28 1HG2 ILE 28 8.333 3.045 0.793 202 2HG2 ILE 28 2HG2 ILE 28 8.731 3.172 -0.923 203 3HG2 ILE 28 3HG2 ILE 28 9.819 3.854 0.308 204 1HD1 ILE 28 HD1 ILE 28 6.342 5.106 2.923 205 2HD1 ILE 28 HD1 ILE 28 5.575 5.152 1.320 206 3HD1 ILE 28 HD1 ILE 28 6.565 3.756 1.787 207 H ASN 29 H ASN 29 8.455 6.782 -3.260 208 HA ASN 29 HA ASN 29 9.901 4.575 -4.561 209 1HB ASN 29 HB1 ASN 29 7.892 6.574 -5.308 210 2HB ASN 29 HB2 ASN 29 9.178 6.537 -6.453 211 1HD2 ASN 29 HD2 ASN 29 9.058 5.108 -8.018 212 2HD2 ASN 29 HD2 ASN 29 8.095 3.663 -8.056 213 H LEU 30 H LEU 30 10.775 7.502 -3.114 214 HA LEU 30 HA LEU 30 12.607 8.317 -5.128 215 1HB LEU 30 HB1 LEU 30 11.895 9.220 -2.360 216 2HB LEU 30 HB2 LEU 30 13.522 9.547 -2.873 217 HG LEU 30 HG LEU 30 12.644 10.624 -4.961 218 1HD1 LEU 30 HD1 LEU 30 10.430 9.528 -5.055 219 2HD1 LEU 30 HD1 LEU 30 9.977 10.327 -3.520 220 3HD1 LEU 30 HD1 LEU 30 10.256 11.266 -4.972 221 1HD2 LEU 30 HD2 LEU 30 11.371 12.051 -2.668 222 2HD2 LEU 30 HD2 LEU 30 13.100 11.673 -2.537 223 3HD2 LEU 30 HD2 LEU 30 12.532 12.658 -3.842 224 H ALA 31 H ALA 31 12.519 5.582 -3.247 225 HA ALA 31 HA ALA 31 15.257 5.064 -3.713 226 1HB ALA 31 HB1 ALA 31 15.922 4.779 -1.308 227 2HB ALA 31 HB2 ALA 31 15.593 6.453 -1.691 228 3HB ALA 31 HB3 ALA 31 14.417 5.506 -0.795 229 HA PRO 32 HA PRO 32 13.361 0.997 -3.333 230 1HB PRO 32 HB1 PRO 32 15.620 -0.587 -2.828 231 2HB PRO 32 HB2 PRO 32 15.174 0.033 -4.426 232 1HG PRO 32 HG1 PRO 32 17.389 0.913 -2.776 233 2HG PRO 32 HG2 PRO 32 16.990 1.132 -4.513 234 1HD PRO 32 HD1 PRO 32 16.659 3.045 -2.369 235 2HD PRO 32 HD2 PRO 32 16.320 3.233 -4.118 236 H ARG 33 H ARG 33 12.184 0.130 -1.756 237 HA ARG 33 HA ARG 33 12.964 0.660 0.961 238 1HB ARG 33 HB1 ARG 33 10.550 0.323 -0.275 239 2HB ARG 33 HB2 ARG 33 10.697 -1.238 0.456 240 1HG ARG 33 HG1 ARG 33 11.384 0.768 2.435 241 2HG ARG 33 HG2 ARG 33 10.012 1.366 1.481 242 1HD ARG 33 HD1 ARG 33 9.409 -1.349 2.091 243 2HD ARG 33 HD2 ARG 33 10.252 -0.726 3.530 244 HE ARG 33 HE ARG 33 8.413 1.244 2.909 245 1HH1 ARG 33 HH1 ARG 33 5.545 -0.081 4.425 246 2HH1 ARG 33 HH1 ARG 33 6.366 1.340 3.872 247 1HH2 ARG 33 HH2 ARG 33 6.718 -2.157 4.362 248 2HH2 ARG 33 HH2 ARG 33 8.309 -2.170 3.666 249 H GLN 34 H GLN 34 14.969 -0.458 1.088 250 HA GLN 34 HA GLN 34 14.598 -2.931 2.212 251 1HB GLN 34 HB1 GLN 34 14.452 -3.662 -0.328 252 2HB GLN 34 HB2 GLN 34 16.109 -3.157 -0.458 253 1HG GLN 34 HG1 GLN 34 15.745 -5.595 -0.145 254 2HG GLN 34 HG2 GLN 34 16.763 -4.905 1.123 255 1HE2 GLN 34 1HE2 GLN 34 15.972 -4.789 3.241 256 2HE2 GLN 34 2HE2 GLN 34 14.507 -5.626 3.775 257 H ARG 35 H ARG 35 15.718 -1.494 3.703 258 HA ARG 35 HA ARG 35 18.720 -1.466 3.277 259 1HB ARG 35 HB1 ARG 35 18.716 0.548 4.584 260 2HB ARG 35 HB2 ARG 35 17.866 0.775 3.067 261 1HG ARG 35 HG1 ARG 35 15.682 0.506 4.207 262 2HG ARG 35 HG2 ARG 35 16.511 0.356 5.770 263 1HD ARG 35 HD1 ARG 35 17.553 2.659 4.914 264 2HD ARG 35 HD2 ARG 35 16.005 2.729 4.027 265 HE ARG 35 HE ARG 35 15.411 1.988 6.645 266 1HH1 ARG 35 HH1 ARG 35 15.856 4.973 8.463 267 2HH1 ARG 35 HH1 ARG 35 14.995 3.436 8.394 268 1HH2 ARG 35 HH2 ARG 35 17.126 5.672 6.677 269 2HH2 ARG 35 HH2 ARG 35 17.430 4.564 5.372 270 H TYR 36 H TYR 36 17.895 -3.729 4.275 271 HA TYR 36 HA TYR 36 18.009 -5.122 6.143 272 1HB TYR 36 HB1 TYR 36 20.247 -4.012 6.131 273 2HB TYR 36 HB2 TYR 36 19.661 -2.792 7.226 274 HD1 TYR 36 HD1 TYR 36 19.986 -6.483 6.956 275 HD2 TYR 36 HD2 TYR 36 19.799 -3.050 9.529 276 HE1 TYR 36 HE1 TYR 36 20.597 -7.895 8.873 277 HE2 TYR 36 HE2 TYR 36 20.559 -4.420 11.407 278 HH TYR 36 HH TYR 36 21.984 -7.234 11.256 279 1HN NH2 37 HN1 NH2 37 15.824 -5.136 6.808 280 2HN NH2 37 HN2 NH2 37 15.357 -4.064 8.197 Start of MODEL 6 1 H TYR 1 H TYR 1 -5.157 -11.428 -16.117 2 HA TYR 1 HA TYR 1 -4.155 -12.677 -13.976 3 1HB TYR 1 HB1 TYR 1 -3.073 -10.789 -15.916 4 2HB TYR 1 HB2 TYR 1 -2.323 -10.542 -14.330 5 HD1 TYR 1 HD1 TYR 1 -0.218 -11.399 -14.468 6 HD2 TYR 1 HD2 TYR 1 -3.485 -13.619 -16.212 7 HE1 TYR 1 HE1 TYR 1 1.293 -13.188 -15.004 8 HE2 TYR 1 HE2 TYR 1 -1.924 -15.475 -16.715 9 HH TYR 1 HH TYR 1 1.514 -15.207 -16.218 10 HA PRO 2 HA PRO 2 -3.861 -8.852 -11.194 11 1HB PRO 2 HB1 PRO 2 -5.208 -6.476 -12.027 12 2HB PRO 2 HB2 PRO 2 -3.460 -6.864 -12.260 13 1HG PRO 2 HG1 PRO 2 -5.663 -6.822 -14.244 14 2HG PRO 2 HG2 PRO 2 -3.887 -6.704 -14.522 15 1HD PRO 2 HD1 PRO 2 -5.637 -8.815 -14.864 16 2HD PRO 2 HD2 PRO 2 -3.827 -8.848 -14.999 17 H SER 3 H SER 3 -5.463 -7.768 -9.644 18 HA SER 3 HA SER 3 -8.275 -8.338 -10.084 19 1HB SER 3 HB1 SER 3 -6.525 -9.867 -8.117 20 2HB SER 3 HB2 SER 3 -8.124 -9.520 -7.577 21 HG SER 3 HG SER 3 -7.793 -11.577 -9.047 22 H LYS 4 H LYS 4 -8.963 -6.293 -9.638 23 HA LYS 4 HA LYS 4 -8.585 -5.311 -6.894 24 1HB LYS 4 HB1 LYS 4 -6.973 -4.268 -9.118 25 2HB LYS 4 HB2 LYS 4 -7.924 -2.974 -8.375 26 1HG LYS 4 HG1 LYS 4 -7.133 -3.540 -6.155 27 2HG LYS 4 HG2 LYS 4 -6.236 -4.923 -6.763 28 1HD LYS 4 HD1 LYS 4 -4.471 -3.522 -6.873 29 2HD LYS 4 HD2 LYS 4 -5.149 -3.152 -8.455 30 1HE LYS 4 HE1 LYS 4 -5.380 -1.043 -7.887 31 2HE LYS 4 HE2 LYS 4 -6.629 -1.459 -6.711 32 1HZ LYS 4 HZ1 LYS 4 -4.222 -1.997 -5.540 33 2HZ LYS 4 HZ2 LYS 4 -4.159 -0.489 -6.282 34 3HZ LYS 4 HZ3 LYS 4 -5.356 -0.866 -5.152 35 HA PRO 5 HA PRO 5 -12.668 -4.626 -8.928 36 1HB PRO 5 HB1 PRO 5 -14.088 -6.098 -7.126 37 2HB PRO 5 HB2 PRO 5 -13.420 -6.650 -8.708 38 1HG PRO 5 HG1 PRO 5 -12.589 -7.260 -5.932 39 2HG PRO 5 HG2 PRO 5 -12.297 -8.200 -7.443 40 1HD PRO 5 HD1 PRO 5 -10.484 -6.442 -6.086 41 2HD PRO 5 HD2 PRO 5 -10.291 -7.303 -7.657 42 H ASP 6 H ASP 6 -11.431 -2.625 -7.763 43 HA ASP 6 HA ASP 6 -13.078 -1.772 -5.368 44 1HB ASP 6 HB1 ASP 6 -10.262 -1.142 -6.428 45 2HB ASP 6 HB2 ASP 6 -11.206 0.063 -5.482 46 H ASN 7 H ASN 7 -11.538 -0.502 -8.318 47 HA ASN 7 HA ASN 7 -12.210 1.246 -9.646 48 1HB ASN 7 HB1 ASN 7 -14.084 -0.685 -9.850 49 2HB ASN 7 HB2 ASN 7 -15.134 0.667 -9.410 50 1HD2 ASN 7 HD2 ASN 7 -14.919 -0.780 -11.929 51 2HD2 ASN 7 HD2 ASN 7 -14.551 0.426 -13.144 52 HA PRO 8 HA PRO 8 -13.363 3.958 -6.202 53 1HB PRO 8 HB1 PRO 8 -11.553 5.998 -6.833 54 2HB PRO 8 HB2 PRO 8 -11.247 4.606 -5.752 55 1HG PRO 8 HG1 PRO 8 -10.194 5.069 -8.510 56 2HG PRO 8 HG2 PRO 8 -9.592 3.979 -7.203 57 1HD PRO 8 HD1 PRO 8 -11.137 3.284 -9.497 58 2HD PRO 8 HD2 PRO 8 -10.633 2.202 -8.147 59 H GLY 9 H GLY 9 -14.366 6.062 -6.230 60 1HA GLY 9 HA1 GLY 9 -14.946 8.128 -7.573 61 2HA GLY 9 HA2 GLY 9 -15.293 7.012 -8.912 62 H GLU 10 H GLU 10 -16.502 8.295 -5.869 63 HA GLU 10 HA GLU 10 -19.173 7.755 -6.612 64 1HB GLU 10 HB1 GLU 10 -17.948 5.431 -5.468 65 2HB GLU 10 HB2 GLU 10 -18.724 6.128 -4.088 66 1HG GLU 10 HG1 GLU 10 -20.848 6.316 -5.348 67 2HG GLU 10 HG2 GLU 10 -20.042 5.542 -6.748 68 H ASP 11 H ASP 11 -18.139 10.088 -6.088 69 HA ASP 11 HA ASP 11 -18.130 11.949 -4.737 70 1HB ASP 11 HB1 ASP 11 -20.708 10.720 -4.664 71 2HB ASP 11 HB2 ASP 11 -20.391 11.107 -2.998 72 H ALA 12 H ALA 12 -16.187 11.728 -3.640 73 HA ALA 12 HA ALA 12 -14.741 11.167 -1.870 74 1HB ALA 12 HB1 ALA 12 -16.661 11.736 0.289 75 2HB ALA 12 HB2 ALA 12 -15.233 12.619 -0.284 76 3HB ALA 12 HB3 ALA 12 -16.825 12.867 -1.047 77 HA PRO 13 HA PRO 13 -16.711 7.021 -1.211 78 1HB PRO 13 HB1 PRO 13 -14.632 5.521 -2.399 79 2HB PRO 13 HB2 PRO 13 -16.125 6.093 -3.186 80 1HG PRO 13 HG1 PRO 13 -13.349 7.108 -3.465 81 2HG PRO 13 HG2 PRO 13 -14.748 7.285 -4.588 82 1HD PRO 13 HD1 PRO 13 -13.703 9.223 -2.737 83 2HD PRO 13 HD2 PRO 13 -15.177 9.340 -3.757 84 H ALA 14 H ALA 14 -15.621 5.064 -0.128 85 HA ALA 14 HA ALA 14 -14.144 6.019 2.224 86 1HB ALA 14 HB1 ALA 14 -15.142 3.292 1.331 87 2HB ALA 14 HB2 ALA 14 -14.241 3.564 2.837 88 3HB ALA 14 HB3 ALA 14 -15.817 4.362 2.593 89 H GLU 15 H GLU 15 -13.339 4.782 -0.868 90 HA GLU 15 HA GLU 15 -10.635 3.987 -0.054 91 1HB GLU 15 HB1 GLU 15 -12.403 3.561 -2.423 92 2HB GLU 15 HB2 GLU 15 -10.727 3.903 -2.868 93 1HG GLU 15 HG1 GLU 15 -11.091 1.514 -2.641 94 2HG GLU 15 HG2 GLU 15 -10.000 1.989 -1.351 95 H ASP 16 H ASP 16 -11.785 6.817 0.096 96 HA ASP 16 HA ASP 16 -10.456 8.429 -1.734 97 1HB ASP 16 HB1 ASP 16 -11.873 8.822 0.701 98 2HB ASP 16 HB2 ASP 16 -10.296 9.488 1.053 99 H LEU 17 H LEU 17 -9.378 7.276 1.439 100 HA LEU 17 HA LEU 17 -6.679 8.326 1.140 101 1HB LEU 17 HB1 LEU 17 -7.440 6.036 2.955 102 2HB LEU 17 HB2 LEU 17 -6.105 7.201 3.139 103 HG LEU 17 HG LEU 17 -9.103 7.835 3.357 104 1HD1 LEU 17 HD1 LEU 17 -7.036 7.980 5.557 105 2HD1 LEU 17 HD1 LEU 17 -8.809 7.998 5.655 106 3HD1 LEU 17 HD1 LEU 17 -7.971 6.507 5.219 107 1HD2 LEU 17 HD2 LEU 17 -6.622 9.613 3.517 108 2HD2 LEU 17 HD2 LEU 17 -8.056 9.810 2.482 109 3HD2 LEU 17 HD2 LEU 17 -8.192 10.057 4.225 110 H ALA 18 H ALA 18 -8.298 5.567 -0.149 111 HA ALA 18 HA ALA 18 -6.080 3.796 -0.479 112 1HB ALA 18 HB1 ALA 18 -8.187 3.613 -2.539 113 2HB ALA 18 HB2 ALA 18 -7.662 2.403 -1.315 114 3HB ALA 18 HB3 ALA 18 -8.753 3.667 -0.861 115 H ARG 19 H ARG 19 -7.602 6.313 -2.467 116 HA ARG 19 HA ARG 19 -5.731 5.903 -4.680 117 1HB ARG 19 HB1 ARG 19 -7.740 7.973 -3.893 118 2HB ARG 19 HB2 ARG 19 -6.502 8.450 -5.126 119 1HG ARG 19 HG1 ARG 19 -7.325 6.579 -6.492 120 2HG ARG 19 HG2 ARG 19 -8.471 6.120 -5.177 121 1HD ARG 19 HD1 ARG 19 -9.690 7.276 -6.764 122 2HD ARG 19 HD2 ARG 19 -9.220 8.607 -5.611 123 HE ARG 19 HE ARG 19 -7.252 8.366 -7.634 124 1HH1 ARG 19 HH1 ARG 19 -8.606 10.879 -9.732 125 2HH1 ARG 19 HH1 ARG 19 -7.247 9.809 -9.399 126 1HH2 ARG 19 HH2 ARG 19 -10.625 10.494 -8.529 127 2HH2 ARG 19 HH2 ARG 19 -10.654 9.318 -7.266 128 H TYR 20 H TYR 20 -5.883 8.259 -2.051 129 HA TYR 20 HA TYR 20 -3.508 9.666 -2.651 130 1HB TYR 20 HB1 TYR 20 -5.013 10.638 -1.115 131 2HB TYR 20 HB2 TYR 20 -5.133 9.156 -0.175 132 HD1 TYR 20 HD1 TYR 20 -3.585 8.554 1.434 133 HD2 TYR 20 HD2 TYR 20 -3.163 12.214 -0.663 134 HE1 TYR 20 HE1 TYR 20 -1.772 9.217 3.052 135 HE2 TYR 20 HE2 TYR 20 -1.506 12.983 0.983 136 HH TYR 20 HH TYR 20 -0.169 12.402 2.785 137 H TYR 21 H TYR 21 -3.921 6.522 -1.570 138 HA TYR 21 HA TYR 21 -1.560 6.099 -0.003 139 1HB TYR 21 HB1 TYR 21 -3.739 4.610 -0.520 140 2HB TYR 21 HB2 TYR 21 -2.729 4.017 -1.851 141 HD1 TYR 21 HD1 TYR 21 -3.493 3.940 1.696 142 HD2 TYR 21 HD2 TYR 21 -0.653 2.734 -1.286 143 HE1 TYR 21 HE1 TYR 21 -2.303 2.585 3.347 144 HE2 TYR 21 HE2 TYR 21 0.427 1.303 0.356 145 HH TYR 21 HH TYR 21 -0.415 1.167 3.789 146 H SER 22 H SER 22 -2.227 5.795 -3.455 147 HA SER 22 HA SER 22 0.358 4.737 -4.170 148 1HB SER 22 HB1 SER 22 -1.859 6.141 -5.516 149 2HB SER 22 HB2 SER 22 -0.297 6.335 -6.299 150 HG SER 22 HG SER 22 -1.084 4.529 -7.137 151 H ALA 23 H ALA 23 -0.612 7.945 -3.071 152 HA ALA 23 HA ALA 23 1.533 9.433 -4.219 153 1HB ALA 23 HB1 ALA 23 0.831 11.167 -2.795 154 2HB ALA 23 HB2 ALA 23 -0.659 10.244 -3.095 155 3HB ALA 23 HB3 ALA 23 0.224 10.067 -1.547 156 H LEU 24 H LEU 24 1.057 8.063 -0.912 157 HA LEU 24 HA LEU 24 3.531 8.613 0.180 158 1HB LEU 24 HB1 LEU 24 2.882 7.412 1.872 159 2HB LEU 24 HB2 LEU 24 1.402 7.168 0.946 160 HG LEU 24 HG LEU 24 2.699 5.051 -0.034 161 1HD1 LEU 24 HD1 LEU 24 3.174 4.624 2.842 162 2HD1 LEU 24 HD1 LEU 24 4.127 4.178 1.406 163 3HD1 LEU 24 HD1 LEU 24 4.267 5.805 2.123 164 1HD2 LEU 24 HD2 LEU 24 1.304 3.901 1.843 165 2HD2 LEU 24 HD2 LEU 24 0.553 5.519 1.959 166 3HD2 LEU 24 HD2 LEU 24 0.612 4.643 0.425 167 H ARG 25 H ARG 25 2.709 6.332 -2.337 168 HA ARG 25 HA ARG 25 5.072 4.702 -2.176 169 1HB ARG 25 HB1 ARG 25 2.797 4.422 -3.537 170 2HB ARG 25 HB2 ARG 25 3.722 5.275 -4.820 171 1HG ARG 25 HG1 ARG 25 5.397 3.697 -4.931 172 2HG ARG 25 HG2 ARG 25 4.940 2.904 -3.433 173 1HD ARG 25 HD1 ARG 25 2.800 3.077 -5.535 174 2HD ARG 25 HD2 ARG 25 4.131 1.899 -5.816 175 HE ARG 25 HE ARG 25 3.513 1.360 -3.277 176 1HH1 ARG 25 HH1 ARG 25 0.678 -0.728 -3.627 177 2HH1 ARG 25 HH1 ARG 25 1.949 -0.251 -2.573 178 1HH2 ARG 25 HH2 ARG 25 0.452 0.324 -5.777 179 2HH2 ARG 25 HH2 ARG 25 1.588 1.533 -6.240 180 H HIS 26 H HIS 26 4.202 7.591 -4.164 181 HA HIS 26 HA HIS 26 6.663 7.682 -5.590 182 1HB HIS 26 HB1 HIS 26 4.566 8.934 -6.130 183 2HB HIS 26 HB2 HIS 26 4.963 10.055 -4.816 184 HD1 HIS 26 HD1 HIS 26 5.213 12.062 -6.593 185 HD2 HIS 26 HD2 HIS 26 7.851 8.823 -7.112 186 HE1 HIS 26 HE1 HIS 26 6.894 12.767 -8.329 187 H TYR 27 H TYR 27 5.672 8.807 -2.415 188 HA TYR 27 HA TYR 27 8.114 10.301 -1.741 189 1HB TYR 27 HB1 TYR 27 6.199 10.760 -0.287 190 2HB TYR 27 HB2 TYR 27 5.726 9.097 -0.326 191 HD1 TYR 27 HD1 TYR 27 5.729 8.031 1.748 192 HD2 TYR 27 HD2 TYR 27 8.847 10.808 0.712 193 HE1 TYR 27 HE1 TYR 27 6.837 7.601 3.916 194 HE2 TYR 27 HE2 TYR 27 9.943 10.357 2.786 195 HH TYR 27 HH TYR 27 9.841 9.301 4.840 196 H ILE 28 H ILE 28 7.171 6.902 -1.350 197 HA ILE 28 HA ILE 28 9.934 6.515 -0.128 198 HB ILE 28 HB ILE 28 7.746 4.569 -0.766 199 1HG1 ILE 28 1HG1 ILE 28 8.432 6.113 1.828 200 2HG1 ILE 28 2HG1 ILE 28 6.981 6.244 0.843 201 1HG2 ILE 28 1HG2 ILE 28 10.234 4.419 1.038 202 2HG2 ILE 28 2HG2 ILE 28 8.996 3.141 0.928 203 3HG2 ILE 28 3HG2 ILE 28 9.973 3.495 -0.466 204 1HD1 ILE 28 HD1 ILE 28 6.118 4.850 2.328 205 2HD1 ILE 28 HD1 ILE 28 6.807 3.653 1.228 206 3HD1 ILE 28 HD1 ILE 28 7.660 4.176 2.763 207 H ASN 29 H ASN 29 8.572 6.880 -3.244 208 HA ASN 29 HA ASN 29 10.485 4.915 -4.493 209 1HB ASN 29 HB1 ASN 29 8.044 5.154 -5.233 210 2HB ASN 29 HB2 ASN 29 8.567 6.772 -5.812 211 1HD2 ASN 29 HD2 ASN 29 8.248 6.365 -7.989 212 2HD2 ASN 29 HD2 ASN 29 9.194 5.157 -8.861 213 H LEU 30 H LEU 30 10.574 8.061 -3.276 214 HA LEU 30 HA LEU 30 11.967 9.320 -5.497 215 1HB LEU 30 HB1 LEU 30 10.759 9.990 -2.934 216 2HB LEU 30 HB2 LEU 30 12.430 10.666 -2.996 217 HG LEU 30 HG LEU 30 11.697 11.401 -5.282 218 1HD1 LEU 30 HD1 LEU 30 9.238 12.190 -5.410 219 2HD1 LEU 30 HD1 LEU 30 9.514 10.455 -5.477 220 3HD1 LEU 30 HD1 LEU 30 8.983 11.251 -3.933 221 1HD2 LEU 30 HD2 LEU 30 11.410 12.740 -2.679 222 2HD2 LEU 30 HD2 LEU 30 12.183 13.284 -4.166 223 3HD2 LEU 30 HD2 LEU 30 10.436 13.508 -3.934 224 H ALA 31 H ALA 31 12.743 6.881 -3.387 225 HA ALA 31 HA ALA 31 15.204 7.462 -2.382 226 1HB ALA 31 HB1 ALA 31 15.072 4.764 -3.593 227 2HB ALA 31 HB2 ALA 31 15.211 5.251 -1.890 228 3HB ALA 31 HB3 ALA 31 13.625 5.146 -2.657 229 HA PRO 32 HA PRO 32 17.945 7.796 -5.819 230 1HB PRO 32 HB1 PRO 32 20.182 6.336 -5.013 231 2HB PRO 32 HB2 PRO 32 19.755 7.960 -4.435 232 1HG PRO 32 HG1 PRO 32 19.596 5.382 -3.112 233 2HG PRO 32 HG2 PRO 32 19.603 6.983 -2.364 234 1HD PRO 32 HD1 PRO 32 17.356 5.305 -2.688 235 2HD PRO 32 HD2 PRO 32 17.379 7.018 -2.134 236 H ARG 33 H ARG 33 16.221 6.318 -6.892 237 HA ARG 33 HA ARG 33 17.588 4.030 -8.213 238 1HB ARG 33 HB1 ARG 33 15.232 3.932 -6.424 239 2HB ARG 33 HB2 ARG 33 14.762 3.431 -8.052 240 1HG ARG 33 HG1 ARG 33 17.234 2.398 -6.665 241 2HG ARG 33 HG2 ARG 33 15.560 1.690 -6.533 242 1HD ARG 33 HD1 ARG 33 15.563 1.490 -9.043 243 2HD ARG 33 HD2 ARG 33 17.270 1.891 -8.943 244 HE ARG 33 HE ARG 33 15.900 -0.633 -8.286 245 1HH1 ARG 33 HH1 ARG 33 18.763 -2.279 -7.279 246 2HH1 ARG 33 HH1 ARG 33 17.143 -2.504 -7.599 247 1HH2 ARG 33 HH2 ARG 33 19.837 -0.151 -7.275 248 2HH2 ARG 33 HH2 ARG 33 18.869 1.159 -7.576 249 H GLN 34 H GLN 34 16.301 3.356 -10.129 250 HA GLN 34 HA GLN 34 14.866 5.612 -11.435 251 1HB GLN 34 HB1 GLN 34 17.297 5.872 -11.966 252 2HB GLN 34 HB2 GLN 34 17.309 4.247 -12.660 253 1HG GLN 34 HG1 GLN 34 16.947 6.149 -14.305 254 2HG GLN 34 HG2 GLN 34 15.693 4.902 -14.407 255 1HE2 GLN 34 1HE2 GLN 34 13.710 5.758 -14.520 256 2HE2 GLN 34 2HE2 GLN 34 13.228 7.312 -13.896 257 H ARG 35 H ARG 35 13.287 3.805 -10.635 258 HA ARG 35 HA ARG 35 12.992 1.745 -12.893 259 1HB ARG 35 HB1 ARG 35 11.990 0.282 -11.327 260 2HB ARG 35 HB2 ARG 35 13.606 0.724 -10.742 261 1HG ARG 35 HG1 ARG 35 12.042 2.636 -9.440 262 2HG ARG 35 HG2 ARG 35 10.874 1.339 -9.550 263 1HD ARG 35 HD1 ARG 35 13.587 0.682 -8.506 264 2HD ARG 35 HD2 ARG 35 12.354 1.582 -7.548 265 HE ARG 35 HE ARG 35 11.238 -0.760 -8.849 266 1HH1 ARG 35 HH1 ARG 35 10.968 -2.572 -5.892 267 2HH1 ARG 35 HH1 ARG 35 10.556 -2.381 -7.596 268 1HH2 ARG 35 HH2 ARG 35 12.416 -0.886 -4.937 269 2HH2 ARG 35 HH2 ARG 35 12.902 0.395 -6.001 270 H TYR 36 H TYR 36 12.091 4.182 -13.575 271 HA TYR 36 HA TYR 36 9.250 3.730 -13.649 272 1HB TYR 36 HB1 TYR 36 9.977 4.858 -11.159 273 2HB TYR 36 HB2 TYR 36 9.745 6.267 -12.125 274 HD1 TYR 36 HD1 TYR 36 7.604 7.206 -11.972 275 HD2 TYR 36 HD2 TYR 36 8.062 2.933 -11.534 276 HE1 TYR 36 HE1 TYR 36 5.205 6.950 -11.584 277 HE2 TYR 36 HE2 TYR 36 5.755 2.756 -10.906 278 HH TYR 36 HH TYR 36 3.487 4.351 -11.902 279 1HN NH2 37 HN1 NH2 37 9.138 4.357 -15.743 280 2HN NH2 37 HN2 NH2 37 9.890 5.817 -16.389 Start of MODEL 7 1 H TYR 1 H TYR 1 -13.654 19.065 0.477 2 HA TYR 1 HA TYR 1 -12.265 20.758 1.706 3 1HB TYR 1 HB1 TYR 1 -12.627 19.542 3.950 4 2HB TYR 1 HB2 TYR 1 -14.005 19.698 2.853 5 HD1 TYR 1 HD1 TYR 1 -11.153 17.253 3.649 6 HD2 TYR 1 HD2 TYR 1 -15.309 17.712 2.383 7 HE1 TYR 1 HE1 TYR 1 -11.458 14.847 3.551 8 HE2 TYR 1 HE2 TYR 1 -15.601 15.314 2.626 9 HH TYR 1 HH TYR 1 -14.590 13.298 2.814 10 HA PRO 2 HA PRO 2 -8.039 19.425 2.310 11 1HB PRO 2 HB1 PRO 2 -7.311 20.954 4.534 12 2HB PRO 2 HB2 PRO 2 -7.401 21.541 2.859 13 1HG PRO 2 HG1 PRO 2 -9.262 22.118 5.107 14 2HG PRO 2 HG2 PRO 2 -9.008 23.023 3.589 15 1HD PRO 2 HD1 PRO 2 -11.111 21.197 4.234 16 2HD PRO 2 HD2 PRO 2 -10.788 22.039 2.678 17 H SER 3 H SER 3 -9.717 19.763 5.530 18 HA SER 3 HA SER 3 -9.385 16.932 6.047 19 1HB SER 3 HB1 SER 3 -7.248 18.797 6.993 20 2HB SER 3 HB2 SER 3 -8.104 18.003 8.355 21 HG SER 3 HG SER 3 -6.495 16.755 7.701 22 H LYS 4 H LYS 4 -11.193 16.457 7.119 23 HA LYS 4 HA LYS 4 -12.063 17.474 9.504 24 1HB LYS 4 HB1 LYS 4 -12.784 19.305 7.293 25 2HB LYS 4 HB2 LYS 4 -14.185 18.796 8.203 26 1HG LYS 4 HG1 LYS 4 -13.561 19.771 10.140 27 2HG LYS 4 HG2 LYS 4 -11.811 19.479 9.927 28 1HD LYS 4 HD1 LYS 4 -11.797 21.241 8.085 29 2HD LYS 4 HD2 LYS 4 -13.464 21.560 8.608 30 1HE LYS 4 HE1 LYS 4 -11.201 21.475 10.678 31 2HE LYS 4 HE2 LYS 4 -11.297 22.798 9.570 32 1HZ LYS 4 HZ1 LYS 4 -13.759 21.975 10.941 33 2HZ LYS 4 HZ2 LYS 4 -12.676 22.825 11.839 34 3HZ LYS 4 HZ3 LYS 4 -13.398 23.494 10.536 35 HA PRO 5 HA PRO 5 -14.161 13.822 7.844 36 1HB PRO 5 HB1 PRO 5 -13.839 12.307 10.209 37 2HB PRO 5 HB2 PRO 5 -12.721 12.360 8.813 38 1HG PRO 5 HG1 PRO 5 -12.472 13.583 11.416 39 2HG PRO 5 HG2 PRO 5 -11.133 13.157 10.293 40 1HD PRO 5 HD1 PRO 5 -12.300 15.720 10.861 41 2HD PRO 5 HD2 PRO 5 -11.121 15.325 9.556 42 H ASP 6 H ASP 6 -16.025 12.604 8.722 43 HA ASP 6 HA ASP 6 -17.872 14.506 9.874 44 1HB ASP 6 HB1 ASP 6 -18.072 11.807 8.598 45 2HB ASP 6 HB2 ASP 6 -19.281 12.162 9.807 46 H ASN 7 H ASN 7 -16.745 11.201 10.731 47 HA ASN 7 HA ASN 7 -16.109 11.560 13.394 48 1HB ASN 7 HB1 ASN 7 -19.092 11.878 13.110 49 2HB ASN 7 HB2 ASN 7 -18.650 10.468 14.083 50 1HD2 ASN 7 HD2 ASN 7 -19.179 13.675 14.140 51 2HD2 ASN 7 HD2 ASN 7 -18.480 14.047 15.727 52 HA PRO 8 HA PRO 8 -17.517 7.066 12.687 53 1HB PRO 8 HB1 PRO 8 -18.970 6.471 10.340 54 2HB PRO 8 HB2 PRO 8 -19.660 6.809 11.962 55 1HG PRO 8 HG1 PRO 8 -19.664 8.548 9.565 56 2HG PRO 8 HG2 PRO 8 -20.740 8.606 11.013 57 1HD PRO 8 HD1 PRO 8 -18.477 10.181 10.342 58 2HD PRO 8 HD2 PRO 8 -19.494 10.228 11.846 59 H GLY 9 H GLY 9 -16.642 5.227 11.278 60 1HA GLY 9 HA1 GLY 9 -15.473 5.299 8.841 61 2HA GLY 9 HA2 GLY 9 -14.322 6.258 9.761 62 H GLU 10 H GLU 10 -12.818 4.565 9.402 63 HA GLU 10 HA GLU 10 -11.561 2.773 9.984 64 1HB GLU 10 HB1 GLU 10 -12.848 3.691 12.469 65 2HB GLU 10 HB2 GLU 10 -12.457 1.993 12.570 66 1HG GLU 10 HG1 GLU 10 -10.145 2.442 11.818 67 2HG GLU 10 HG2 GLU 10 -10.513 4.202 11.829 68 H ASP 11 H ASP 11 -12.801 1.747 8.207 69 HA ASP 11 HA ASP 11 -13.505 -0.899 9.027 70 1HB ASP 11 HB1 ASP 11 -15.697 0.796 9.451 71 2HB ASP 11 HB2 ASP 11 -15.989 0.440 7.778 72 H ALA 12 H ALA 12 -12.109 -1.461 7.380 73 HA ALA 12 HA ALA 12 -11.212 -1.606 5.209 74 1HB ALA 12 HB1 ALA 12 -14.073 -1.994 4.315 75 2HB ALA 12 HB2 ALA 12 -12.599 -2.886 3.847 76 3HB ALA 12 HB3 ALA 12 -13.330 -3.120 5.461 77 HA PRO 13 HA PRO 13 -12.624 2.649 4.046 78 1HB PRO 13 HB1 PRO 13 -10.203 3.980 4.490 79 2HB PRO 13 HB2 PRO 13 -11.581 3.865 5.613 80 1HG PRO 13 HG1 PRO 13 -8.967 2.460 5.736 81 2HG PRO 13 HG2 PRO 13 -10.157 2.772 7.043 82 1HD PRO 13 HD1 PRO 13 -9.748 0.329 5.563 83 2HD PRO 13 HD2 PRO 13 -10.977 0.721 6.807 84 H ALA 14 H ALA 14 -12.316 3.489 2.046 85 HA ALA 14 HA ALA 14 -10.022 3.301 0.500 86 1HB ALA 14 HB1 ALA 14 -11.168 0.754 0.601 87 2HB ALA 14 HB2 ALA 14 -11.977 1.382 -0.789 88 3HB ALA 14 HB3 ALA 14 -10.207 1.350 -0.753 89 H GLU 15 H GLU 15 -11.185 5.449 0.867 90 HA GLU 15 HA GLU 15 -12.380 6.019 -1.684 91 1HB GLU 15 HB1 GLU 15 -13.906 5.979 0.863 92 2HB GLU 15 HB2 GLU 15 -13.982 7.620 0.146 93 1HG GLU 15 HG1 GLU 15 -14.603 6.671 -1.919 94 2HG GLU 15 HG2 GLU 15 -14.813 5.013 -1.205 95 H ASP 16 H ASP 16 -9.863 6.503 -0.261 96 HA ASP 16 HA ASP 16 -9.311 9.033 -1.254 97 1HB ASP 16 HB1 ASP 16 -10.747 9.367 1.176 98 2HB ASP 16 HB2 ASP 16 -9.162 9.483 1.634 99 H LEU 17 H LEU 17 -8.836 6.848 1.516 100 HA LEU 17 HA LEU 17 -5.982 7.387 1.700 101 1HB LEU 17 HB1 LEU 17 -7.226 4.910 2.819 102 2HB LEU 17 HB2 LEU 17 -5.965 6.028 3.484 103 HG LEU 17 HG LEU 17 -8.886 6.577 3.483 104 1HD1 LEU 17 HD1 LEU 17 -7.356 5.072 5.232 105 2HD1 LEU 17 HD1 LEU 17 -7.227 6.684 5.947 106 3HD1 LEU 17 HD1 LEU 17 -8.819 5.973 5.637 107 1HD2 LEU 17 HD2 LEU 17 -6.406 8.334 3.944 108 2HD2 LEU 17 HD2 LEU 17 -7.894 8.699 3.081 109 3HD2 LEU 17 HD2 LEU 17 -7.928 8.637 4.821 110 H ALA 18 H ALA 18 -8.054 5.203 -0.150 111 HA ALA 18 HA ALA 18 -5.923 3.352 -0.860 112 1HB ALA 18 HB1 ALA 18 -7.646 2.378 -2.360 113 2HB ALA 18 HB2 ALA 18 -8.598 3.124 -1.060 114 3HB ALA 18 HB3 ALA 18 -8.199 3.937 -2.649 115 H ARG 19 H ARG 19 -7.458 6.076 -2.592 116 HA ARG 19 HA ARG 19 -5.538 5.921 -4.763 117 1HB ARG 19 HB1 ARG 19 -6.359 8.151 -5.390 118 2HB ARG 19 HB2 ARG 19 -7.696 7.044 -5.030 119 1HG ARG 19 HG1 ARG 19 -8.442 8.856 -3.794 120 2HG ARG 19 HG2 ARG 19 -7.469 8.075 -2.622 121 1HD ARG 19 HD1 ARG 19 -5.496 9.703 -3.647 122 2HD ARG 19 HD2 ARG 19 -6.888 10.529 -4.281 123 HE ARG 19 HE ARG 19 -7.024 9.914 -1.387 124 1HH1 ARG 19 HH1 ARG 19 -6.386 13.214 -0.384 125 2HH1 ARG 19 HH1 ARG 19 -7.043 11.719 0.099 126 1HH2 ARG 19 HH2 ARG 19 -5.815 13.548 -2.675 127 2HH2 ARG 19 HH2 ARG 19 -5.901 12.222 -3.753 128 H TYR 20 H TYR 20 -5.773 7.795 -1.657 129 HA TYR 20 HA TYR 20 -3.378 9.246 -2.257 130 1HB TYR 20 HB1 TYR 20 -5.052 9.952 -0.435 131 2HB TYR 20 HB2 TYR 20 -4.738 8.367 0.323 132 HD1 TYR 20 HD1 TYR 20 -2.610 11.155 -0.788 133 HD2 TYR 20 HD2 TYR 20 -3.887 8.599 2.412 134 HE1 TYR 20 HE1 TYR 20 -0.908 12.215 0.750 135 HE2 TYR 20 HE2 TYR 20 -2.237 9.656 3.929 136 HH TYR 20 HH TYR 20 0.370 11.329 2.929 137 H TYR 21 H TYR 21 -3.723 6.198 -1.527 138 HA TYR 21 HA TYR 21 -1.455 5.600 -0.064 139 1HB TYR 21 HB1 TYR 21 -3.387 4.103 -0.774 140 2HB TYR 21 HB2 TYR 21 -2.472 3.773 -2.232 141 HD1 TYR 21 HD1 TYR 21 -1.565 4.063 1.470 142 HD2 TYR 21 HD2 TYR 21 -1.814 1.562 -2.032 143 HE1 TYR 21 HE1 TYR 21 -0.441 2.279 2.695 144 HE2 TYR 21 HE2 TYR 21 -0.646 -0.255 -0.784 145 HH TYR 21 HH TYR 21 -0.438 -0.804 2.012 146 H SER 22 H SER 22 -2.018 5.714 -3.513 147 HA SER 22 HA SER 22 0.559 4.866 -4.347 148 1HB SER 22 HB1 SER 22 -1.829 5.984 -5.628 149 2HB SER 22 HB2 SER 22 -0.365 6.688 -6.306 150 HG SER 22 HG SER 22 -0.081 4.872 -7.287 151 H ALA 23 H ALA 23 -0.622 7.863 -3.013 152 HA ALA 23 HA ALA 23 1.355 9.633 -4.075 153 1HB ALA 23 HB1 ALA 23 0.427 10.421 -1.444 154 2HB ALA 23 HB2 ALA 23 0.008 10.974 -3.143 155 3HB ALA 23 HB3 ALA 23 -0.959 9.783 -2.392 156 H LEU 24 H LEU 24 1.027 8.096 -0.841 157 HA LEU 24 HA LEU 24 3.586 8.840 0.118 158 1HB LEU 24 HB1 LEU 24 2.065 6.276 0.776 159 2HB LEU 24 HB2 LEU 24 3.338 7.021 1.740 160 HG LEU 24 HG LEU 24 1.209 8.991 1.226 161 1HD1 LEU 24 HD1 LEU 24 -0.218 7.025 1.032 162 2HD1 LEU 24 HD1 LEU 24 0.348 6.384 2.584 163 3HD1 LEU 24 HD1 LEU 24 -0.585 7.895 2.519 164 1HD2 LEU 24 HD2 LEU 24 3.027 8.845 3.056 165 2HD2 LEU 24 HD2 LEU 24 1.383 9.393 3.520 166 3HD2 LEU 24 HD2 LEU 24 1.925 7.763 3.898 167 H ARG 25 H ARG 25 2.647 6.517 -2.286 168 HA ARG 25 HA ARG 25 4.979 4.836 -2.148 169 1HB ARG 25 HB1 ARG 25 2.595 5.009 -3.770 170 2HB ARG 25 HB2 ARG 25 4.002 4.925 -4.848 171 1HG ARG 25 HG1 ARG 25 4.724 2.952 -3.389 172 2HG ARG 25 HG2 ARG 25 3.123 3.085 -2.596 173 1HD ARG 25 HD1 ARG 25 2.041 2.764 -4.876 174 2HD ARG 25 HD2 ARG 25 3.638 2.651 -5.590 175 HE ARG 25 HE ARG 25 3.909 0.511 -4.832 176 1HH1 ARG 25 HH1 ARG 25 1.806 -1.473 -2.779 177 2HH1 ARG 25 HH1 ARG 25 3.192 -1.470 -3.809 178 1HH2 ARG 25 HH2 ARG 25 0.609 0.575 -2.402 179 2HH2 ARG 25 HH2 ARG 25 1.172 2.011 -3.174 180 H HIS 26 H HIS 26 4.075 7.779 -4.023 181 HA HIS 26 HA HIS 26 6.341 7.804 -5.718 182 1HB HIS 26 HB1 HIS 26 4.309 9.227 -5.978 183 2HB HIS 26 HB2 HIS 26 4.805 10.197 -4.576 184 HD1 HIS 26 HD1 HIS 26 7.327 9.008 -7.224 185 HD2 HIS 26 HD2 HIS 26 5.263 12.475 -6.019 186 HE1 HIS 26 HE1 HIS 26 8.344 10.943 -8.509 187 H TYR 27 H TYR 27 5.823 9.119 -2.451 188 HA TYR 27 HA TYR 27 8.410 10.331 -2.159 189 1HB TYR 27 HB1 TYR 27 6.076 9.546 -0.430 190 2HB TYR 27 HB2 TYR 27 7.592 9.776 0.360 191 HD1 TYR 27 HD1 TYR 27 5.408 11.506 -2.196 192 HD2 TYR 27 HD2 TYR 27 8.092 11.923 1.125 193 HE1 TYR 27 HE1 TYR 27 4.994 13.944 -2.125 194 HE2 TYR 27 HE2 TYR 27 7.721 14.351 1.165 195 HH TYR 27 HH TYR 27 5.249 15.876 0.041 196 H ILE 28 H ILE 28 7.047 7.159 -1.254 197 HA ILE 28 HA ILE 28 9.525 6.257 -0.005 198 HB ILE 28 HB ILE 28 6.967 4.900 -0.913 199 1HG1 ILE 28 1HG1 ILE 28 8.072 5.271 1.911 200 2HG1 ILE 28 2HG1 ILE 28 7.102 6.532 1.149 201 1HG2 ILE 28 1HG2 ILE 28 9.369 3.652 0.490 202 2HG2 ILE 28 2HG2 ILE 28 7.764 2.878 0.379 203 3HG2 ILE 28 3HG2 ILE 28 8.661 3.177 -1.081 204 1HD1 ILE 28 HD1 ILE 28 5.712 4.010 0.725 205 2HD1 ILE 28 HD1 ILE 28 6.297 4.143 2.387 206 3HD1 ILE 28 HD1 ILE 28 5.228 5.417 1.696 207 H ASN 29 H ASN 29 8.609 6.798 -3.252 208 HA ASN 29 HA ASN 29 10.553 4.783 -4.288 209 1HB ASN 29 HB1 ASN 29 8.082 6.167 -5.365 210 2HB ASN 29 HB2 ASN 29 9.337 5.896 -6.512 211 1HD2 ASN 29 HD2 ASN 29 6.938 4.721 -6.818 212 2HD2 ASN 29 HD2 ASN 29 7.160 2.966 -6.684 213 H LEU 30 H LEU 30 11.102 7.409 -2.825 214 HA LEU 30 HA LEU 30 13.143 8.210 -4.756 215 1HB LEU 30 HB1 LEU 30 10.768 9.486 -4.988 216 2HB LEU 30 HB2 LEU 30 11.400 10.485 -3.693 217 HG LEU 30 HG LEU 30 13.210 9.935 -6.081 218 1HD1 LEU 30 HD1 LEU 30 11.902 10.845 -7.620 219 2HD1 LEU 30 HD1 LEU 30 10.551 10.959 -6.497 220 3HD1 LEU 30 HD1 LEU 30 11.669 12.306 -6.643 221 1HD2 LEU 30 HD2 LEU 30 14.048 11.297 -4.187 222 2HD2 LEU 30 HD2 LEU 30 13.941 12.246 -5.642 223 3HD2 LEU 30 HD2 LEU 30 12.689 12.423 -4.384 224 H ALA 31 H ALA 31 13.125 6.803 -2.265 225 HA ALA 31 HA ALA 31 15.078 8.357 -0.977 226 1HB ALA 31 HB1 ALA 31 13.939 8.843 1.195 227 2HB ALA 31 HB2 ALA 31 13.071 9.632 -0.087 228 3HB ALA 31 HB3 ALA 31 12.436 8.113 0.568 229 HA PRO 32 HA PRO 32 15.901 4.245 0.385 230 1HB PRO 32 HB1 PRO 32 17.468 4.737 2.638 231 2HB PRO 32 HB2 PRO 32 18.023 4.813 0.966 232 1HG PRO 32 HG1 PRO 32 17.498 7.036 2.875 233 2HG PRO 32 HG2 PRO 32 18.492 7.026 1.382 234 1HD PRO 32 HD1 PRO 32 15.865 8.055 1.749 235 2HD PRO 32 HD2 PRO 32 16.799 7.926 0.225 236 H ARG 33 H ARG 33 14.322 3.019 1.246 237 HA ARG 33 HA ARG 33 12.550 3.819 3.347 238 1HB ARG 33 HB1 ARG 33 11.935 1.340 3.215 239 2HB ARG 33 HB2 ARG 33 11.658 2.293 1.772 240 1HG ARG 33 HG1 ARG 33 14.396 1.058 1.848 241 2HG ARG 33 HG2 ARG 33 13.140 -0.110 2.063 242 1HD ARG 33 HD1 ARG 33 13.004 2.026 -0.153 243 2HD ARG 33 HD2 ARG 33 13.869 0.519 -0.417 244 HE ARG 33 HE ARG 33 11.037 0.959 -0.489 245 1HH1 ARG 33 HH1 ARG 33 10.187 -2.495 -0.376 246 2HH1 ARG 33 HH1 ARG 33 9.618 -0.893 -0.728 247 1HH2 ARG 33 HH2 ARG 33 12.434 -2.817 0.362 248 2HH2 ARG 33 HH2 ARG 33 13.443 -1.424 0.518 249 H GLN 34 H GLN 34 14.506 4.374 4.793 250 HA GLN 34 HA GLN 34 14.973 2.099 6.678 251 1HB GLN 34 HB1 GLN 34 17.318 2.802 6.901 252 2HB GLN 34 HB2 GLN 34 16.976 2.055 5.345 253 1HG GLN 34 HG1 GLN 34 18.085 3.809 4.461 254 2HG GLN 34 HG2 GLN 34 16.577 4.734 4.683 255 1HE2 GLN 34 1HE2 GLN 34 19.192 3.683 6.828 256 2HE2 GLN 34 2HE2 GLN 34 19.476 5.276 7.521 257 H ARG 35 H ARG 35 13.010 3.676 7.156 258 HA ARG 35 HA ARG 35 14.048 6.026 8.666 259 1HB ARG 35 HB1 ARG 35 11.229 4.898 8.307 260 2HB ARG 35 HB2 ARG 35 11.639 6.360 9.243 261 1HG ARG 35 HG1 ARG 35 12.642 7.321 7.055 262 2HG ARG 35 HG2 ARG 35 12.080 5.875 6.246 263 1HD ARG 35 HD1 ARG 35 10.513 7.880 6.126 264 2HD ARG 35 HD2 ARG 35 9.751 6.521 6.926 265 HE ARG 35 HE ARG 35 9.626 7.985 8.760 266 1HH1 ARG 35 HH1 ARG 35 11.082 11.149 9.220 267 2HH1 ARG 35 HH1 ARG 35 9.961 9.988 9.867 268 1HH2 ARG 35 HH2 ARG 35 12.237 10.746 7.226 269 2HH2 ARG 35 HH2 ARG 35 11.978 9.240 6.419 270 H TYR 36 H TYR 36 14.407 2.944 9.309 271 HA TYR 36 HA TYR 36 13.667 3.173 12.205 272 1HB TYR 36 HB1 TYR 36 13.716 0.622 11.798 273 2HB TYR 36 HB2 TYR 36 12.312 1.605 11.215 274 HD1 TYR 36 HD1 TYR 36 11.454 0.838 9.221 275 HD2 TYR 36 HD2 TYR 36 15.699 0.489 9.926 276 HE1 TYR 36 HE1 TYR 36 11.813 -0.066 6.905 277 HE2 TYR 36 HE2 TYR 36 16.005 -0.449 7.693 278 HH TYR 36 HH TYR 36 14.988 -0.952 5.713 279 1HN NH2 37 HN1 NH2 37 16.172 4.005 10.619 280 2HN NH2 37 HN2 NH2 37 17.441 3.036 11.383 Start of MODEL 8 1 H TYR 1 H TYR 1 -20.199 19.379 -16.748 2 HA TYR 1 HA TYR 1 -18.445 17.891 -18.011 3 1HB TYR 1 HB1 TYR 1 -16.753 18.674 -16.543 4 2HB TYR 1 HB2 TYR 1 -17.996 19.919 -16.501 5 HD1 TYR 1 HD1 TYR 1 -15.738 18.470 -14.481 6 HD2 TYR 1 HD2 TYR 1 -20.000 19.187 -14.524 7 HE1 TYR 1 HE1 TYR 1 -15.768 18.409 -12.113 8 HE2 TYR 1 HE2 TYR 1 -20.071 19.006 -12.140 9 HH TYR 1 HH TYR 1 -18.460 17.627 -10.282 10 HA PRO 2 HA PRO 2 -18.478 13.795 -15.950 11 1HB PRO 2 HB1 PRO 2 -15.929 12.943 -16.443 12 2HB PRO 2 HB2 PRO 2 -17.274 12.941 -17.593 13 1HG PRO 2 HG1 PRO 2 -14.902 14.795 -17.612 14 2HG PRO 2 HG2 PRO 2 -16.065 14.265 -18.849 15 1HD PRO 2 HD1 PRO 2 -15.994 16.690 -17.336 16 2HD PRO 2 HD2 PRO 2 -17.168 16.178 -18.576 17 H SER 3 H SER 3 -18.587 13.906 -13.651 18 HA SER 3 HA SER 3 -16.055 14.644 -12.195 19 1HB SER 3 HB1 SER 3 -17.606 15.279 -10.347 20 2HB SER 3 HB2 SER 3 -17.699 16.222 -11.884 21 HG SER 3 HG SER 3 -19.504 14.237 -11.774 22 H LYS 4 H LYS 4 -15.333 13.203 -10.689 23 HA LYS 4 HA LYS 4 -16.105 10.513 -10.930 24 1HB LYS 4 HB1 LYS 4 -14.494 12.133 -8.972 25 2HB LYS 4 HB2 LYS 4 -15.016 10.583 -8.383 26 1HG LYS 4 HG1 LYS 4 -13.660 9.385 -9.763 27 2HG LYS 4 HG2 LYS 4 -13.973 10.426 -11.113 28 1HD LYS 4 HD1 LYS 4 -12.347 12.091 -9.546 29 2HD LYS 4 HD2 LYS 4 -11.661 10.479 -9.315 30 1HE LYS 4 HE1 LYS 4 -10.632 11.548 -11.242 31 2HE LYS 4 HE2 LYS 4 -11.565 10.147 -11.788 32 1HZ LYS 4 HZ1 LYS 4 -11.798 12.185 -13.145 33 2HZ LYS 4 HZ2 LYS 4 -13.243 11.606 -12.614 34 3HZ LYS 4 HZ3 LYS 4 -12.539 12.932 -11.922 35 HA PRO 5 HA PRO 5 -19.734 10.031 -8.527 36 1HB PRO 5 HB1 PRO 5 -19.489 7.395 -7.638 37 2HB PRO 5 HB2 PRO 5 -19.941 7.938 -9.277 38 1HG PRO 5 HG1 PRO 5 -17.402 6.670 -8.473 39 2HG PRO 5 HG2 PRO 5 -18.177 6.850 -10.049 40 1HD PRO 5 HD1 PRO 5 -16.049 8.488 -9.001 41 2HD PRO 5 HD2 PRO 5 -16.944 8.617 -10.553 42 H ASP 6 H ASP 6 -20.562 9.674 -6.497 43 HA ASP 6 HA ASP 6 -18.647 10.459 -4.321 44 1HB ASP 6 HB1 ASP 6 -20.512 12.165 -5.041 45 2HB ASP 6 HB2 ASP 6 -21.659 10.896 -4.557 46 H ASN 7 H ASN 7 -21.762 8.861 -4.799 47 HA ASN 7 HA ASN 7 -22.216 7.413 -2.617 48 1HB ASN 7 HB1 ASN 7 -22.923 7.049 -5.444 49 2HB ASN 7 HB2 ASN 7 -22.686 5.475 -4.677 50 1HD2 ASN 7 HD2 ASN 7 -24.623 4.622 -4.243 51 2HD2 ASN 7 HD2 ASN 7 -25.847 5.496 -3.305 52 HA PRO 8 HA PRO 8 -18.262 5.154 -2.628 53 1HB PRO 8 HB1 PRO 8 -18.006 4.784 0.123 54 2HB PRO 8 HB2 PRO 8 -17.488 6.180 -0.835 55 1HG PRO 8 HG1 PRO 8 -19.810 5.992 0.985 56 2HG PRO 8 HG2 PRO 8 -18.829 7.375 0.448 57 1HD PRO 8 HD1 PRO 8 -21.407 6.512 -0.517 58 2HD PRO 8 HD2 PRO 8 -20.428 7.829 -1.175 59 H GLY 9 H GLY 9 -19.750 3.537 -3.811 60 1HA GLY 9 HA1 GLY 9 -19.733 1.115 -2.231 61 2HA GLY 9 HA2 GLY 9 -21.350 1.674 -2.674 62 H GLU 10 H GLU 10 -19.865 -0.628 -3.601 63 HA GLU 10 HA GLU 10 -19.573 -1.849 -5.485 64 1HB GLU 10 HB1 GLU 10 -21.935 -0.787 -5.854 65 2HB GLU 10 HB2 GLU 10 -21.146 0.206 -7.091 66 1HG GLU 10 HG1 GLU 10 -20.593 -1.747 -8.378 67 2HG GLU 10 HG2 GLU 10 -21.014 -2.822 -7.001 68 H ASP 11 H ASP 11 -18.732 -1.752 -7.747 69 HA ASP 11 HA ASP 11 -17.293 -1.001 -9.357 70 1HB ASP 11 HB1 ASP 11 -18.275 1.443 -8.504 71 2HB ASP 11 HB2 ASP 11 -16.600 1.628 -8.086 72 H ALA 12 H ALA 12 -16.227 0.243 -6.242 73 HA ALA 12 HA ALA 12 -14.263 -1.684 -5.697 74 1HB ALA 12 HB1 ALA 12 -12.377 -0.082 -5.927 75 2HB ALA 12 HB2 ALA 12 -12.973 -0.692 -7.469 76 3HB ALA 12 HB3 ALA 12 -13.397 0.961 -6.908 77 HA PRO 13 HA PRO 13 -15.774 1.151 -2.340 78 1HB PRO 13 HB1 PRO 13 -16.631 -0.873 -0.623 79 2HB PRO 13 HB2 PRO 13 -17.636 0.018 -1.790 80 1HG PRO 13 HG1 PRO 13 -16.674 -2.810 -2.001 81 2HG PRO 13 HG2 PRO 13 -18.010 -1.973 -2.836 82 1HD PRO 13 HD1 PRO 13 -15.404 -2.576 -3.830 83 2HD PRO 13 HD2 PRO 13 -16.715 -1.667 -4.640 84 H ALA 14 H ALA 14 -14.640 1.551 -0.429 85 HA ALA 14 HA ALA 14 -13.062 1.417 1.104 86 1HB ALA 14 HB1 ALA 14 -13.794 -1.375 0.908 87 2HB ALA 14 HB2 ALA 14 -12.040 -1.331 0.910 88 3HB ALA 14 HB3 ALA 14 -12.938 -0.594 2.229 89 H GLU 15 H GLU 15 -12.451 2.582 -1.143 90 HA GLU 15 HA GLU 15 -9.627 1.917 -1.485 91 1HB GLU 15 HB1 GLU 15 -11.633 1.571 -3.508 92 2HB GLU 15 HB2 GLU 15 -10.477 2.753 -4.105 93 1HG GLU 15 HG1 GLU 15 -8.701 1.205 -4.069 94 2HG GLU 15 HG2 GLU 15 -9.490 0.133 -2.869 95 H ASP 16 H ASP 16 -11.274 4.019 -0.121 96 HA ASP 16 HA ASP 16 -10.891 6.502 -1.439 97 1HB ASP 16 HB1 ASP 16 -11.274 5.518 1.333 98 2HB ASP 16 HB2 ASP 16 -10.775 7.247 1.179 99 H LEU 17 H LEU 17 -9.183 5.407 1.401 100 HA LEU 17 HA LEU 17 -6.828 7.021 0.833 101 1HB LEU 17 HB1 LEU 17 -5.795 6.045 2.772 102 2HB LEU 17 HB2 LEU 17 -7.417 6.642 3.074 103 HG LEU 17 HG LEU 17 -8.026 4.042 2.559 104 1HD1 LEU 17 HD1 LEU 17 -5.524 3.546 2.131 105 2HD1 LEU 17 HD1 LEU 17 -5.278 3.902 3.846 106 3HD1 LEU 17 HD1 LEU 17 -6.351 2.580 3.322 107 1HD2 LEU 17 HD2 LEU 17 -8.342 5.527 4.728 108 2HD2 LEU 17 HD2 LEU 17 -8.233 3.800 4.991 109 3HD2 LEU 17 HD2 LEU 17 -6.818 4.832 5.260 110 H ALA 18 H ALA 18 -7.869 4.048 -0.449 111 HA ALA 18 HA ALA 18 -5.363 2.721 -0.895 112 1HB ALA 18 HB1 ALA 18 -7.920 2.754 -2.508 113 2HB ALA 18 HB2 ALA 18 -6.744 1.513 -2.675 114 3HB ALA 18 HB3 ALA 18 -7.586 1.674 -1.124 115 H ARG 19 H ARG 19 -7.303 5.078 -2.767 116 HA ARG 19 HA ARG 19 -5.422 5.098 -4.964 117 1HB ARG 19 HB1 ARG 19 -7.951 6.089 -4.631 118 2HB ARG 19 HB2 ARG 19 -7.005 7.574 -4.427 119 1HG ARG 19 HG1 ARG 19 -5.830 7.114 -6.566 120 2HG ARG 19 HG2 ARG 19 -6.763 5.619 -6.754 121 1HD ARG 19 HD1 ARG 19 -8.356 8.071 -6.212 122 2HD ARG 19 HD2 ARG 19 -7.500 8.077 -7.776 123 HE ARG 19 HE ARG 19 -8.703 5.574 -7.635 124 1HH1 ARG 19 HH1 ARG 19 -12.017 6.206 -8.654 125 2HH1 ARG 19 HH1 ARG 19 -10.887 4.997 -8.311 126 1HH2 ARG 19 HH2 ARG 19 -11.557 8.397 -7.850 127 2HH2 ARG 19 HH2 ARG 19 -9.972 8.780 -7.280 128 H TYR 20 H TYR 20 -5.954 7.226 -2.208 129 HA TYR 20 HA TYR 20 -3.747 9.053 -2.728 130 1HB TYR 20 HB1 TYR 20 -5.297 9.873 -1.210 131 2HB TYR 20 HB2 TYR 20 -5.469 8.337 -0.355 132 HD1 TYR 20 HD1 TYR 20 -4.119 7.902 1.621 133 HD2 TYR 20 HD2 TYR 20 -3.424 11.347 -0.865 134 HE1 TYR 20 HE1 TYR 20 -2.657 8.834 3.346 135 HE2 TYR 20 HE2 TYR 20 -1.896 12.271 0.814 136 HH TYR 20 HH TYR 20 -0.676 10.311 3.357 137 H TYR 21 H TYR 21 -3.828 5.903 -1.680 138 HA TYR 21 HA TYR 21 -1.582 5.701 -0.093 139 1HB TYR 21 HB1 TYR 21 -3.357 3.980 -0.801 140 2HB TYR 21 HB2 TYR 21 -2.113 3.480 -1.983 141 HD1 TYR 21 HD1 TYR 21 -3.577 2.447 0.818 142 HD2 TYR 21 HD2 TYR 21 0.382 3.676 -0.413 143 HE1 TYR 21 HE1 TYR 21 -2.536 0.914 2.494 144 HE2 TYR 21 HE2 TYR 21 1.361 2.332 1.345 145 HH TYR 21 HH TYR 21 -0.401 -0.077 3.089 146 H SER 22 H SER 22 -1.922 5.485 -3.545 147 HA SER 22 HA SER 22 0.740 4.815 -4.259 148 1HB SER 22 HB1 SER 22 -1.277 4.779 -5.764 149 2HB SER 22 HB2 SER 22 -1.119 6.545 -5.861 150 HG SER 22 HG SER 22 -0.065 5.201 -7.523 151 H ALA 23 H ALA 23 -0.653 7.852 -3.102 152 HA ALA 23 HA ALA 23 1.306 9.668 -4.148 153 1HB ALA 23 HB1 ALA 23 -0.963 10.217 -3.114 154 2HB ALA 23 HB2 ALA 23 -0.211 9.950 -1.520 155 3HB ALA 23 HB3 ALA 23 0.420 11.208 -2.589 156 H LEU 24 H LEU 24 0.968 8.014 -0.959 157 HA LEU 24 HA LEU 24 3.504 8.926 0.093 158 1HB LEU 24 HB1 LEU 24 2.037 6.369 0.787 159 2HB LEU 24 HB2 LEU 24 3.268 7.157 1.742 160 HG LEU 24 HG LEU 24 1.090 9.057 1.124 161 1HD1 LEU 24 HD1 LEU 24 -0.180 6.925 1.056 162 2HD1 LEU 24 HD1 LEU 24 0.300 6.602 2.740 163 3HD1 LEU 24 HD1 LEU 24 -0.674 8.023 2.349 164 1HD2 LEU 24 HD2 LEU 24 1.148 9.441 3.509 165 2HD2 LEU 24 HD2 LEU 24 2.093 7.965 3.759 166 3HD2 LEU 24 HD2 LEU 24 2.811 9.341 2.892 167 H ARG 25 H ARG 25 2.569 6.462 -2.216 168 HA ARG 25 HA ARG 25 4.973 4.859 -2.004 169 1HB ARG 25 HB1 ARG 25 2.659 4.457 -3.285 170 2HB ARG 25 HB2 ARG 25 3.557 5.244 -4.619 171 1HG ARG 25 HG1 ARG 25 5.381 3.407 -3.612 172 2HG ARG 25 HG2 ARG 25 3.792 2.593 -3.433 173 1HD ARG 25 HD1 ARG 25 4.943 3.794 -5.967 174 2HD ARG 25 HD2 ARG 25 5.073 2.093 -5.512 175 HE ARG 25 HE ARG 25 2.316 3.059 -5.461 176 1HH1 ARG 25 HH1 ARG 25 1.333 1.099 -8.231 177 2HH1 ARG 25 HH1 ARG 25 0.777 2.103 -6.974 178 1HH2 ARG 25 HH2 ARG 25 3.714 0.980 -8.704 179 2HH2 ARG 25 HH2 ARG 25 4.801 1.687 -7.567 180 H HIS 26 H HIS 26 4.041 7.790 -3.876 181 HA HIS 26 HA HIS 26 6.371 7.856 -5.595 182 1HB HIS 26 HB1 HIS 26 4.425 9.305 -5.917 183 2HB HIS 26 HB2 HIS 26 4.774 10.208 -4.438 184 HD1 HIS 26 HD1 HIS 26 7.287 9.035 -7.193 185 HD2 HIS 26 HD2 HIS 26 5.287 12.467 -5.751 186 HE1 HIS 26 HE1 HIS 26 8.304 11.048 -8.412 187 H TYR 27 H TYR 27 5.861 9.160 -2.316 188 HA TYR 27 HA TYR 27 8.463 10.314 -2.121 189 1HB TYR 27 HB1 TYR 27 6.181 9.451 -0.309 190 2HB TYR 27 HB2 TYR 27 7.725 9.770 0.420 191 HD1 TYR 27 HD1 TYR 27 8.921 12.023 -0.656 192 HD2 TYR 27 HD2 TYR 27 4.735 11.291 -0.048 193 HE1 TYR 27 HE1 TYR 27 8.488 14.439 -0.635 194 HE2 TYR 27 HE2 TYR 27 4.326 13.777 -0.148 195 HH TYR 27 HH TYR 27 6.776 16.002 0.171 196 H ILE 28 H ILE 28 7.125 7.142 -1.170 197 HA ILE 28 HA ILE 28 9.658 6.215 -0.084 198 HB ILE 28 HB ILE 28 7.204 4.714 -0.963 199 1HG1 ILE 28 1HG1 ILE 28 7.969 5.451 1.885 200 2HG1 ILE 28 2HG1 ILE 28 6.947 6.529 0.955 201 1HG2 ILE 28 1HG2 ILE 28 8.477 3.375 1.206 202 2HG2 ILE 28 2HG2 ILE 28 8.417 2.835 -0.478 203 3HG2 ILE 28 3HG2 ILE 28 9.795 3.772 0.139 204 1HD1 ILE 28 HD1 ILE 28 6.010 3.739 0.875 205 2HD1 ILE 28 HD1 ILE 28 5.988 4.521 2.480 206 3HD1 ILE 28 HD1 ILE 28 5.115 5.250 1.119 207 H ASN 29 H ASN 29 8.590 6.724 -3.301 208 HA ASN 29 HA ASN 29 10.540 4.792 -4.490 209 1HB ASN 29 HB1 ASN 29 8.051 6.272 -5.413 210 2HB ASN 29 HB2 ASN 29 9.268 5.972 -6.587 211 1HD2 ASN 29 HD2 ASN 29 6.996 4.780 -7.326 212 2HD2 ASN 29 HD2 ASN 29 7.263 3.082 -7.028 213 H LEU 30 H LEU 30 10.947 7.565 -2.997 214 HA LEU 30 HA LEU 30 13.098 8.342 -4.834 215 1HB LEU 30 HB1 LEU 30 11.002 9.355 -5.537 216 2HB LEU 30 HB2 LEU 30 11.082 10.403 -4.074 217 HG LEU 30 HG LEU 30 13.222 10.121 -6.257 218 1HD1 LEU 30 HD1 LEU 30 11.309 10.973 -7.401 219 2HD1 LEU 30 HD1 LEU 30 11.028 12.206 -6.115 220 3HD1 LEU 30 HD1 LEU 30 12.412 12.339 -7.134 221 1HD2 LEU 30 HD2 LEU 30 14.235 11.099 -4.406 222 2HD2 LEU 30 HD2 LEU 30 13.749 12.525 -5.370 223 3HD2 LEU 30 HD2 LEU 30 12.769 12.047 -3.975 224 H ALA 31 H ALA 31 13.013 7.033 -2.416 225 HA ALA 31 HA ALA 31 13.322 8.740 -0.184 226 1HB ALA 31 HB1 ALA 31 13.867 6.828 0.902 227 2HB ALA 31 HB2 ALA 31 13.515 5.989 -0.612 228 3HB ALA 31 HB3 ALA 31 15.186 6.436 -0.246 229 HA PRO 32 HA PRO 32 17.238 10.658 -0.540 230 1HB PRO 32 HB1 PRO 32 18.645 10.001 1.827 231 2HB PRO 32 HB2 PRO 32 17.222 11.091 1.650 232 1HG PRO 32 HG1 PRO 32 17.345 8.414 2.865 233 2HG PRO 32 HG2 PRO 32 16.300 9.850 3.093 234 1HD PRO 32 HD1 PRO 32 15.839 7.553 1.572 235 2HD PRO 32 HD2 PRO 32 14.735 8.960 1.764 236 H ARG 33 H ARG 33 19.788 9.940 0.168 237 HA ARG 33 HA ARG 33 20.372 7.579 -1.571 238 1HB ARG 33 HB1 ARG 33 21.032 10.159 -2.160 239 2HB ARG 33 HB2 ARG 33 22.431 9.777 -1.181 240 1HG ARG 33 HG1 ARG 33 23.335 8.331 -2.685 241 2HG ARG 33 HG2 ARG 33 21.819 7.544 -3.016 242 1HD ARG 33 HD1 ARG 33 21.232 9.865 -4.261 243 2HD ARG 33 HD2 ARG 33 22.978 9.906 -4.441 244 HE ARG 33 HE ARG 33 20.919 8.136 -5.584 245 1HH1 ARG 33 HH1 ARG 33 23.221 6.207 -7.473 246 2HH1 ARG 33 HH1 ARG 33 21.551 6.581 -7.216 247 1HH2 ARG 33 HH2 ARG 33 24.898 7.323 -6.121 248 2HH2 ARG 33 HH2 ARG 33 24.348 8.448 -4.927 249 H GLN 34 H GLN 34 21.349 5.947 -0.577 250 HA GLN 34 HA GLN 34 22.257 4.712 1.154 251 1HB GLN 34 HB1 GLN 34 24.239 5.573 -0.073 252 2HB GLN 34 HB2 GLN 34 24.314 6.944 1.003 253 1HG GLN 34 HG1 GLN 34 24.313 4.564 2.676 254 2HG GLN 34 HG2 GLN 34 25.329 4.217 1.326 255 1HE2 GLN 34 1HE2 GLN 34 24.706 7.081 3.452 256 2HE2 GLN 34 2HE2 GLN 34 26.403 7.429 3.712 257 H ARG 35 H ARG 35 20.194 6.592 2.030 258 HA ARG 35 HA ARG 35 19.517 7.820 3.956 259 1HB ARG 35 HB1 ARG 35 21.033 5.383 5.002 260 2HB ARG 35 HB2 ARG 35 20.305 6.480 6.144 261 1HG ARG 35 HG1 ARG 35 18.313 5.793 5.901 262 2HG ARG 35 HG2 ARG 35 18.309 5.946 4.149 263 1HD ARG 35 HD1 ARG 35 17.993 3.628 4.392 264 2HD ARG 35 HD2 ARG 35 19.719 3.769 4.083 265 HE ARG 35 HE ARG 35 20.170 2.969 6.183 266 1HH1 ARG 35 HH1 ARG 35 18.052 2.445 8.968 267 2HH1 ARG 35 HH1 ARG 35 19.632 2.174 8.317 268 1HH2 ARG 35 HH2 ARG 35 16.406 3.646 7.679 269 2HH2 ARG 35 HH2 ARG 35 16.862 4.242 6.148 270 H TYR 36 H TYR 36 21.576 9.190 2.778 271 HA TYR 36 HA TYR 36 22.585 10.784 4.882 272 1HB TYR 36 HB1 TYR 36 24.139 8.451 5.047 273 2HB TYR 36 HB2 TYR 36 24.912 9.252 3.704 274 HD1 TYR 36 HD1 TYR 36 26.056 11.375 4.016 275 HD2 TYR 36 HD2 TYR 36 24.149 9.320 7.278 276 HE1 TYR 36 HE1 TYR 36 27.419 12.652 5.593 277 HE2 TYR 36 HE2 TYR 36 25.525 10.604 8.893 278 HH TYR 36 HH TYR 36 26.919 13.387 8.243 279 1HN NH2 37 HN1 NH2 37 23.965 9.395 1.861 280 2HN NH2 37 HN2 NH2 37 24.128 10.951 1.066 Start of MODEL 9 1 H TYR 1 H TYR 1 4.523 13.546 -24.063 2 HA TYR 1 HA TYR 1 6.338 11.349 -24.801 3 1HB TYR 1 HB1 TYR 1 6.188 13.354 -22.599 4 2HB TYR 1 HB2 TYR 1 6.416 11.745 -21.982 5 HD1 TYR 1 HD1 TYR 1 7.648 13.550 -25.044 6 HD2 TYR 1 HD2 TYR 1 8.736 11.351 -21.506 7 HE1 TYR 1 HE1 TYR 1 9.987 13.846 -25.606 8 HE2 TYR 1 HE2 TYR 1 11.100 11.660 -22.038 9 HH TYR 1 HH TYR 1 12.559 13.387 -23.194 10 HA PRO 2 HA PRO 2 3.636 8.236 -23.254 11 1HB PRO 2 HB1 PRO 2 5.304 6.623 -21.717 12 2HB PRO 2 HB2 PRO 2 5.216 6.595 -23.491 13 1HG PRO 2 HG1 PRO 2 7.372 7.665 -21.836 14 2HG PRO 2 HG2 PRO 2 7.302 7.287 -23.587 15 1HD PRO 2 HD1 PRO 2 7.222 9.795 -22.365 16 2HD PRO 2 HD2 PRO 2 7.164 9.382 -24.091 17 H SER 3 H SER 3 2.394 9.659 -21.933 18 HA SER 3 HA SER 3 2.882 9.414 -18.974 19 1HB SER 3 HB1 SER 3 2.138 11.852 -20.579 20 2HB SER 3 HB2 SER 3 1.591 11.644 -18.907 21 HG SER 3 HG SER 3 3.933 12.561 -19.516 22 H LYS 4 H LYS 4 0.450 10.207 -21.430 23 HA LYS 4 HA LYS 4 -1.649 9.389 -21.712 24 1HB LYS 4 HB1 LYS 4 -0.500 7.190 -20.885 25 2HB LYS 4 HB2 LYS 4 -1.541 7.404 -19.494 26 1HG LYS 4 HG1 LYS 4 -2.568 7.506 -22.391 27 2HG LYS 4 HG2 LYS 4 -2.313 6.000 -21.520 28 1HD LYS 4 HD1 LYS 4 -3.736 6.626 -19.765 29 2HD LYS 4 HD2 LYS 4 -4.093 8.214 -20.439 30 1HE LYS 4 HE1 LYS 4 -5.835 7.227 -21.656 31 2HE LYS 4 HE2 LYS 4 -4.656 6.129 -22.411 32 1HZ LYS 4 HZ1 LYS 4 -4.896 4.862 -20.255 33 2HZ LYS 4 HZ2 LYS 4 -6.222 5.806 -19.961 34 3HZ LYS 4 HZ3 LYS 4 -6.188 4.853 -21.269 35 HA PRO 5 HA PRO 5 -2.894 12.164 -18.360 36 1HB PRO 5 HB1 PRO 5 -4.436 13.849 -20.013 37 2HB PRO 5 HB2 PRO 5 -2.745 14.109 -19.573 38 1HG PRO 5 HG1 PRO 5 -3.946 13.219 -22.119 39 2HG PRO 5 HG2 PRO 5 -2.328 13.855 -21.831 40 1HD PRO 5 HD1 PRO 5 -3.102 11.122 -22.235 41 2HD PRO 5 HD2 PRO 5 -1.476 11.738 -21.836 42 H ASP 6 H ASP 6 -5.345 13.096 -18.148 43 HA ASP 6 HA ASP 6 -7.431 12.543 -17.599 44 1HB ASP 6 HB1 ASP 6 -7.165 11.122 -20.261 45 2HB ASP 6 HB2 ASP 6 -8.566 10.800 -19.309 46 H ASN 7 H ASN 7 -7.710 11.492 -15.707 47 HA ASN 7 HA ASN 7 -6.972 8.587 -15.612 48 1HB ASN 7 HB1 ASN 7 -5.526 9.843 -14.228 49 2HB ASN 7 HB2 ASN 7 -6.910 10.615 -13.416 50 1HD2 ASN 7 HD2 ASN 7 -8.120 9.379 -11.820 51 2HD2 ASN 7 HD2 ASN 7 -7.557 7.791 -11.363 52 HA PRO 8 HA PRO 8 -11.414 8.316 -14.799 53 1HB PRO 8 HB1 PRO 8 -11.576 5.587 -14.336 54 2HB PRO 8 HB2 PRO 8 -11.615 6.382 -15.921 55 1HG PRO 8 HG1 PRO 8 -9.403 4.852 -14.698 56 2HG PRO 8 HG2 PRO 8 -9.747 5.235 -16.402 57 1HD PRO 8 HD1 PRO 8 -7.857 6.527 -14.673 58 2HD PRO 8 HD2 PRO 8 -8.277 6.972 -16.344 59 H GLY 9 H GLY 9 -12.446 8.744 -12.886 60 1HA GLY 9 HA1 GLY 9 -11.649 7.388 -10.386 61 2HA GLY 9 HA2 GLY 9 -11.571 9.154 -10.493 62 H GLU 10 H GLU 10 -13.426 7.325 -8.915 63 HA GLU 10 HA GLU 10 -16.047 8.353 -9.903 64 1HB GLU 10 HB1 GLU 10 -15.263 5.857 -8.329 65 2HB GLU 10 HB2 GLU 10 -16.913 6.427 -8.577 66 1HG GLU 10 HG1 GLU 10 -15.061 5.925 -10.960 67 2HG GLU 10 HG2 GLU 10 -16.119 4.715 -10.287 68 H ASP 11 H ASP 11 -17.546 8.606 -7.949 69 HA ASP 11 HA ASP 11 -16.881 10.813 -6.339 70 1HB ASP 11 HB1 ASP 11 -18.718 10.116 -4.930 71 2HB ASP 11 HB2 ASP 11 -19.244 9.958 -6.555 72 H ALA 12 H ALA 12 -16.613 7.306 -5.563 73 HA ALA 12 HA ALA 12 -14.204 7.585 -4.106 74 1HB ALA 12 HB1 ALA 12 -16.711 7.525 -2.444 75 2HB ALA 12 HB2 ALA 12 -15.121 7.035 -1.799 76 3HB ALA 12 HB3 ALA 12 -15.370 8.692 -2.354 77 HA PRO 13 HA PRO 13 -15.390 3.352 -5.370 78 1HB PRO 13 HB1 PRO 13 -12.841 2.647 -6.286 79 2HB PRO 13 HB2 PRO 13 -14.166 3.415 -7.242 80 1HG PRO 13 HG1 PRO 13 -11.647 4.610 -6.224 81 2HG PRO 13 HG2 PRO 13 -12.690 5.092 -7.582 82 1HD PRO 13 HD1 PRO 13 -12.603 6.214 -4.958 83 2HD PRO 13 HD2 PRO 13 -13.774 6.597 -6.244 84 H ALA 14 H ALA 14 -14.134 1.147 -4.907 85 HA ALA 14 HA ALA 14 -13.828 0.981 -2.076 86 1HB ALA 14 HB1 ALA 14 -13.241 -1.308 -2.466 87 2HB ALA 14 HB2 ALA 14 -14.552 -0.866 -3.578 88 3HB ALA 14 HB3 ALA 14 -12.882 -0.985 -4.184 89 H GLU 15 H GLU 15 -11.532 1.363 -4.701 90 HA GLU 15 HA GLU 15 -9.235 1.279 -2.860 91 1HB GLU 15 HB1 GLU 15 -9.624 1.086 -5.820 92 2HB GLU 15 HB2 GLU 15 -8.260 2.018 -5.298 93 1HG GLU 15 HG1 GLU 15 -7.957 -0.246 -3.711 94 2HG GLU 15 HG2 GLU 15 -8.695 -0.905 -5.161 95 H ASP 16 H ASP 16 -11.466 3.478 -2.900 96 HA ASP 16 HA ASP 16 -10.446 5.932 -3.807 97 1HB ASP 16 HB1 ASP 16 -12.638 5.767 -2.739 98 2HB ASP 16 HB2 ASP 16 -11.919 5.150 -1.258 99 H LEU 17 H LEU 17 -9.844 4.238 -0.758 100 HA LEU 17 HA LEU 17 -7.910 6.183 0.024 101 1HB LEU 17 HB1 LEU 17 -8.173 3.392 1.155 102 2HB LEU 17 HB2 LEU 17 -7.363 4.740 1.929 103 HG LEU 17 HG LEU 17 -10.325 4.562 1.241 104 1HD1 LEU 17 HD1 LEU 17 -10.737 4.108 3.481 105 2HD1 LEU 17 HD1 LEU 17 -9.258 3.187 3.116 106 3HD1 LEU 17 HD1 LEU 17 -9.150 4.712 4.021 107 1HD2 LEU 17 HD2 LEU 17 -10.750 6.628 2.356 108 2HD2 LEU 17 HD2 LEU 17 -9.100 6.748 2.952 109 3HD2 LEU 17 HD2 LEU 17 -9.454 6.992 1.223 110 H ALA 18 H ALA 18 -7.612 2.944 -1.318 111 HA ALA 18 HA ALA 18 -4.797 2.643 -1.369 112 1HB ALA 18 HB1 ALA 18 -6.105 0.798 -1.875 113 2HB ALA 18 HB2 ALA 18 -7.026 1.688 -3.116 114 3HB ALA 18 HB3 ALA 18 -5.329 1.269 -3.421 115 H ARG 19 H ARG 19 -6.945 4.719 -3.234 116 HA ARG 19 HA ARG 19 -5.194 5.130 -5.453 117 1HB ARG 19 HB1 ARG 19 -7.801 6.088 -4.572 118 2HB ARG 19 HB2 ARG 19 -6.831 7.516 -4.867 119 1HG ARG 19 HG1 ARG 19 -7.219 7.340 -6.997 120 2HG ARG 19 HG2 ARG 19 -6.346 5.796 -7.056 121 1HD ARG 19 HD1 ARG 19 -8.522 4.730 -6.139 122 2HD ARG 19 HD2 ARG 19 -9.338 6.204 -6.601 123 HE ARG 19 HE ARG 19 -8.268 4.011 -8.217 124 1HH1 ARG 19 HH1 ARG 19 -8.885 5.527 -11.361 125 2HH1 ARG 19 HH1 ARG 19 -8.470 4.044 -10.528 126 1HH2 ARG 19 HH2 ARG 19 -9.117 7.520 -10.102 127 2HH2 ARG 19 HH2 ARG 19 -8.798 7.421 -8.362 128 H TYR 20 H TYR 20 -6.053 7.377 -2.792 129 HA TYR 20 HA TYR 20 -3.814 9.040 -3.344 130 1HB TYR 20 HB1 TYR 20 -4.501 10.166 -1.529 131 2HB TYR 20 HB2 TYR 20 -5.950 9.277 -1.903 132 HD1 TYR 20 HD1 TYR 20 -2.917 8.849 0.493 133 HD2 TYR 20 HD2 TYR 20 -7.125 8.173 -0.259 134 HE1 TYR 20 HE1 TYR 20 -3.101 7.508 2.527 135 HE2 TYR 20 HE2 TYR 20 -7.273 7.036 1.928 136 HH TYR 20 HH TYR 20 -4.992 5.499 3.433 137 H TYR 21 H TYR 21 -3.996 6.063 -1.700 138 HA TYR 21 HA TYR 21 -1.812 6.047 -0.042 139 1HB TYR 21 HB1 TYR 21 -3.652 4.285 -0.772 140 2HB TYR 21 HB2 TYR 21 -2.409 3.592 -1.808 141 HD1 TYR 21 HD1 TYR 21 -0.098 3.197 -0.207 142 HD2 TYR 21 HD2 TYR 21 -3.950 3.795 1.432 143 HE1 TYR 21 HE1 TYR 21 0.588 1.957 1.676 144 HE2 TYR 21 HE2 TYR 21 -3.112 2.898 3.554 145 HH TYR 21 HH TYR 21 -1.082 2.202 4.666 146 H SER 22 H SER 22 -1.990 5.437 -3.576 147 HA SER 22 HA SER 22 0.733 4.721 -3.980 148 1HB SER 22 HB1 SER 22 -1.431 4.679 -5.561 149 2HB SER 22 HB2 SER 22 -0.752 6.231 -6.092 150 HG SER 22 HG SER 22 1.176 4.356 -5.943 151 H ALA 23 H ALA 23 -0.735 7.829 -3.330 152 HA ALA 23 HA ALA 23 1.377 9.403 -4.452 153 1HB ALA 23 HB1 ALA 23 0.222 11.178 -3.588 154 2HB ALA 23 HB2 ALA 23 -1.072 9.969 -3.430 155 3HB ALA 23 HB3 ALA 23 -0.078 10.347 -2.029 156 H LEU 24 H LEU 24 0.794 7.915 -1.236 157 HA LEU 24 HA LEU 24 3.144 9.062 -0.005 158 1HB LEU 24 HB1 LEU 24 1.577 6.566 0.634 159 2HB LEU 24 HB2 LEU 24 2.786 7.281 1.666 160 HG LEU 24 HG LEU 24 0.319 8.867 0.753 161 1HD1 LEU 24 HD1 LEU 24 0.692 6.862 2.796 162 2HD1 LEU 24 HD1 LEU 24 -0.113 8.262 3.465 163 3HD1 LEU 24 HD1 LEU 24 -0.833 7.541 2.034 164 1HD2 LEU 24 HD2 LEU 24 1.695 10.450 1.537 165 2HD2 LEU 24 HD2 LEU 24 1.088 9.918 3.119 166 3HD2 LEU 24 HD2 LEU 24 2.658 9.326 2.551 167 H ARG 25 H ARG 25 2.599 6.435 -2.249 168 HA ARG 25 HA ARG 25 5.087 5.036 -1.683 169 1HB ARG 25 HB1 ARG 25 2.877 4.799 -3.581 170 2HB ARG 25 HB2 ARG 25 4.473 4.602 -4.362 171 1HG ARG 25 HG1 ARG 25 5.067 2.928 -2.760 172 2HG ARG 25 HG2 ARG 25 3.495 3.162 -1.942 173 1HD ARG 25 HD1 ARG 25 2.537 2.749 -4.406 174 2HD ARG 25 HD2 ARG 25 4.086 1.934 -4.653 175 HE ARG 25 HE ARG 25 3.155 0.919 -2.247 176 1HH1 ARG 25 HH1 ARG 25 1.267 -1.796 -3.408 177 2HH1 ARG 25 HH1 ARG 25 1.944 -1.049 -2.022 178 1HH2 ARG 25 HH2 ARG 25 1.417 -0.713 -5.541 179 2HH2 ARG 25 HH2 ARG 25 2.103 0.875 -5.578 180 H HIS 26 H HIS 26 4.151 7.811 -3.727 181 HA HIS 26 HA HIS 26 6.452 7.888 -5.390 182 1HB HIS 26 HB1 HIS 26 4.578 9.276 -5.878 183 2HB HIS 26 HB2 HIS 26 4.685 10.103 -4.316 184 HD1 HIS 26 HD1 HIS 26 6.577 9.988 -7.630 185 HD2 HIS 26 HD2 HIS 26 6.291 12.129 -4.027 186 HE1 HIS 26 HE1 HIS 26 7.915 12.148 -7.956 187 H TYR 27 H TYR 27 5.965 8.976 -2.019 188 HA TYR 27 HA TYR 27 8.440 10.389 -1.734 189 1HB TYR 27 HB1 TYR 27 6.294 9.149 0.040 190 2HB TYR 27 HB2 TYR 27 7.850 9.546 0.748 191 HD1 TYR 27 HD1 TYR 27 8.803 11.952 0.091 192 HD2 TYR 27 HD2 TYR 27 4.652 10.809 0.183 193 HE1 TYR 27 HE1 TYR 27 8.152 14.315 0.379 194 HE2 TYR 27 HE2 TYR 27 4.006 13.155 0.515 195 HH TYR 27 HH TYR 27 4.837 15.329 1.061 196 H ILE 28 H ILE 28 7.490 6.973 -1.419 197 HA ILE 28 HA ILE 28 10.160 6.260 -0.405 198 HB ILE 28 HB ILE 28 7.942 4.315 -0.983 199 1HG1 ILE 28 1HG1 ILE 28 6.778 5.958 0.248 200 2HG1 ILE 28 2HG1 ILE 28 7.148 4.650 1.300 201 1HG2 ILE 28 1HG2 ILE 28 10.501 4.298 0.538 202 2HG2 ILE 28 2HG2 ILE 28 9.126 3.593 1.384 203 3HG2 ILE 28 3HG2 ILE 28 9.618 2.963 -0.207 204 1HD1 ILE 28 HD1 ILE 28 7.603 6.565 2.585 205 2HD1 ILE 28 HD1 ILE 28 9.239 6.132 2.021 206 3HD1 ILE 28 HD1 ILE 28 8.365 7.447 1.270 207 H ASN 29 H ASN 29 8.576 6.701 -3.329 208 HA ASN 29 HA ASN 29 10.009 4.712 -4.894 209 1HB ASN 29 HB1 ASN 29 7.642 5.775 -5.400 210 2HB ASN 29 HB2 ASN 29 8.586 7.177 -5.965 211 1HD2 ASN 29 HD2 ASN 29 9.760 6.902 -8.056 212 2HD2 ASN 29 HD2 ASN 29 9.461 5.454 -8.990 213 H LEU 30 H LEU 30 10.875 7.558 -3.309 214 HA LEU 30 HA LEU 30 12.621 8.594 -5.412 215 1HB LEU 30 HB1 LEU 30 12.384 9.053 -2.422 216 2HB LEU 30 HB2 LEU 30 13.557 9.897 -3.424 217 HG LEU 30 HG LEU 30 10.569 10.025 -3.987 218 1HD1 LEU 30 HD1 LEU 30 12.288 11.869 -2.315 219 2HD1 LEU 30 HD1 LEU 30 10.675 12.283 -2.938 220 3HD1 LEU 30 HD1 LEU 30 10.861 10.947 -1.797 221 1HD2 LEU 30 HD2 LEU 30 13.004 11.474 -5.058 222 2HD2 LEU 30 HD2 LEU 30 11.699 10.646 -5.933 223 3HD2 LEU 30 HD2 LEU 30 11.391 12.198 -5.136 224 H ALA 31 H ALA 31 12.628 5.675 -3.728 225 HA ALA 31 HA ALA 31 15.191 5.373 -2.858 226 1HB ALA 31 HB1 ALA 31 14.908 3.039 -3.094 227 2HB ALA 31 HB2 ALA 31 13.409 3.783 -2.592 228 3HB ALA 31 HB3 ALA 31 13.615 3.284 -4.272 229 HA PRO 32 HA PRO 32 17.692 5.583 -6.599 230 1HB PRO 32 HB1 PRO 32 19.915 4.054 -5.873 231 2HB PRO 32 HB2 PRO 32 19.610 5.710 -5.370 232 1HG PRO 32 HG1 PRO 32 19.358 3.208 -3.785 233 2HG PRO 32 HG2 PRO 32 19.559 4.862 -3.223 234 1HD PRO 32 HD1 PRO 32 17.131 3.408 -3.215 235 2HD PRO 32 HD2 PRO 32 17.311 5.138 -2.956 236 H ARG 33 H ARG 33 15.649 4.125 -7.306 237 HA ARG 33 HA ARG 33 16.798 1.851 -8.696 238 1HB ARG 33 HB1 ARG 33 15.458 1.378 -6.276 239 2HB ARG 33 HB2 ARG 33 14.152 1.266 -7.456 240 1HG ARG 33 HG1 ARG 33 15.118 -0.909 -7.223 241 2HG ARG 33 HG2 ARG 33 15.588 -0.314 -8.798 242 1HD ARG 33 HD1 ARG 33 17.549 0.426 -6.716 243 2HD ARG 33 HD2 ARG 33 17.283 -1.278 -6.694 244 HE ARG 33 HE ARG 33 17.610 -0.405 -9.416 245 1HH1 ARG 33 HH1 ARG 33 21.051 -0.885 -9.635 246 2HH1 ARG 33 HH1 ARG 33 19.600 -0.658 -10.518 247 1HH2 ARG 33 HH2 ARG 33 20.935 -1.113 -7.232 248 2HH2 ARG 33 HH2 ARG 33 19.432 -0.750 -6.515 249 H GLN 34 H GLN 34 15.117 1.016 -10.285 250 HA GLN 34 HA GLN 34 13.211 3.156 -11.015 251 1HB GLN 34 HB1 GLN 34 15.463 3.070 -12.303 252 2HB GLN 34 HB2 GLN 34 14.856 1.609 -13.044 253 1HG GLN 34 HG1 GLN 34 13.108 4.096 -12.964 254 2HG GLN 34 HG2 GLN 34 14.476 4.090 -14.054 255 1HE2 GLN 34 1HE2 GLN 34 11.354 3.939 -14.454 256 2HE2 GLN 34 2HE2 GLN 34 11.234 2.624 -15.584 257 H ARG 35 H ARG 35 12.224 1.185 -9.530 258 HA ARG 35 HA ARG 35 11.093 -0.865 -11.404 259 1HB ARG 35 HB1 ARG 35 10.726 -2.232 -9.485 260 2HB ARG 35 HB2 ARG 35 12.395 -1.737 -9.591 261 1HG ARG 35 HG1 ARG 35 11.447 0.333 -8.033 262 2HG ARG 35 HG2 ARG 35 10.291 -0.860 -7.577 263 1HD ARG 35 HD1 ARG 35 11.627 -2.161 -6.533 264 2HD ARG 35 HD2 ARG 35 13.071 -1.832 -7.498 265 HE ARG 35 HE ARG 35 12.154 0.520 -6.061 266 1HH1 ARG 35 HH1 ARG 35 14.901 0.549 -3.854 267 2HH1 ARG 35 HH1 ARG 35 13.508 1.393 -4.445 268 1HH2 ARG 35 HH2 ARG 35 14.996 -1.872 -4.363 269 2HH2 ARG 35 HH2 ARG 35 13.961 -2.435 -5.643 270 H TYR 36 H TYR 36 9.973 1.431 -11.931 271 HA TYR 36 HA TYR 36 7.337 1.272 -10.624 272 1HB TYR 36 HB1 TYR 36 8.742 2.738 -9.126 273 2HB TYR 36 HB2 TYR 36 8.893 3.871 -10.469 274 HD1 TYR 36 HD1 TYR 36 6.281 1.982 -8.530 275 HD2 TYR 36 HD2 TYR 36 7.313 5.568 -10.639 276 HE1 TYR 36 HE1 TYR 36 4.097 2.997 -7.877 277 HE2 TYR 36 HE2 TYR 36 5.178 6.573 -10.010 278 HH TYR 36 HH TYR 36 3.153 6.244 -8.984 279 1HN NH2 37 HN1 NH2 37 9.473 3.281 -12.685 280 2HN NH2 37 HN2 NH2 37 8.237 3.462 -13.935 Start of MODEL 10 1 H TYR 1 H TYR 1 -2.727 -12.011 -13.404 2 HA TYR 1 HA TYR 1 -0.921 -10.575 -12.286 3 1HB TYR 1 HB1 TYR 1 0.087 -10.937 -15.046 4 2HB TYR 1 HB2 TYR 1 -0.056 -9.263 -14.656 5 HD1 TYR 1 HD1 TYR 1 1.656 -12.430 -13.794 6 HD2 TYR 1 HD2 TYR 1 1.370 -8.181 -12.986 7 HE1 TYR 1 HE1 TYR 1 3.894 -12.466 -12.672 8 HE2 TYR 1 HE2 TYR 1 3.652 -8.255 -11.976 9 HH TYR 1 HH TYR 1 5.473 -9.436 -11.652 10 HA PRO 2 HA PRO 2 -3.311 -7.241 -14.585 11 1HB PRO 2 HB1 PRO 2 -4.856 -7.901 -16.850 12 2HB PRO 2 HB2 PRO 2 -3.232 -7.206 -16.874 13 1HG PRO 2 HG1 PRO 2 -4.104 -9.953 -17.459 14 2HG PRO 2 HG2 PRO 2 -2.531 -9.161 -17.817 15 1HD PRO 2 HD1 PRO 2 -3.143 -11.041 -15.795 16 2HD PRO 2 HD2 PRO 2 -1.576 -10.233 -16.169 17 H SER 3 H SER 3 -4.682 -7.071 -12.876 18 HA SER 3 HA SER 3 -7.064 -8.847 -12.774 19 1HB SER 3 HB1 SER 3 -5.240 -7.770 -10.813 20 2HB SER 3 HB2 SER 3 -6.821 -7.076 -10.476 21 HG SER 3 HG SER 3 -7.665 -9.229 -10.488 22 H LYS 4 H LYS 4 -9.168 -7.900 -12.894 23 HA LYS 4 HA LYS 4 -9.325 -4.965 -13.104 24 1HB LYS 4 HB1 LYS 4 -10.805 -5.107 -15.044 25 2HB LYS 4 HB2 LYS 4 -9.247 -5.832 -15.429 26 1HG LYS 4 HG1 LYS 4 -10.366 -7.615 -16.191 27 2HG LYS 4 HG2 LYS 4 -10.790 -7.978 -14.518 28 1HD LYS 4 HD1 LYS 4 -12.695 -6.053 -15.200 29 2HD LYS 4 HD2 LYS 4 -12.456 -6.859 -16.740 30 1HE LYS 4 HE1 LYS 4 -13.140 -9.033 -15.689 31 2HE LYS 4 HE2 LYS 4 -13.199 -8.245 -14.105 32 1HZ LYS 4 HZ1 LYS 4 -15.238 -8.347 -16.018 33 2HZ LYS 4 HZ2 LYS 4 -15.280 -7.824 -14.475 34 3HZ LYS 4 HZ3 LYS 4 -14.882 -6.783 -15.680 35 HA PRO 5 HA PRO 5 -12.401 -6.900 -10.269 36 1HB PRO 5 HB1 PRO 5 -11.790 -5.348 -8.070 37 2HB PRO 5 HB2 PRO 5 -11.116 -6.973 -8.374 38 1HG PRO 5 HG1 PRO 5 -9.774 -4.361 -8.578 39 2HG PRO 5 HG2 PRO 5 -9.054 -5.984 -8.423 40 1HD PRO 5 HD1 PRO 5 -9.370 -4.346 -10.813 41 2HD PRO 5 HD2 PRO 5 -8.698 -5.984 -10.680 42 H ASP 6 H ASP 6 -14.240 -5.844 -9.323 43 HA ASP 6 HA ASP 6 -14.774 -3.098 -10.291 44 1HB ASP 6 HB1 ASP 6 -17.151 -3.909 -10.498 45 2HB ASP 6 HB2 ASP 6 -16.030 -4.670 -11.673 46 H ASN 7 H ASN 7 -15.843 -1.778 -8.822 47 HA ASN 7 HA ASN 7 -17.258 -2.706 -6.554 48 1HB ASN 7 HB1 ASN 7 -14.890 -3.205 -5.736 49 2HB ASN 7 HB2 ASN 7 -14.596 -1.484 -5.751 50 1HD2 ASN 7 HD2 ASN 7 -16.898 -3.963 -4.491 51 2HD2 ASN 7 HD2 ASN 7 -17.219 -3.128 -2.991 52 HA PRO 8 HA PRO 8 -18.039 1.635 -7.906 53 1HB PRO 8 HB1 PRO 8 -20.818 1.536 -7.446 54 2HB PRO 8 HB2 PRO 8 -20.018 1.084 -8.942 55 1HG PRO 8 HG1 PRO 8 -21.184 -0.690 -6.965 56 2HG PRO 8 HG2 PRO 8 -20.879 -0.994 -8.710 57 1HD PRO 8 HD1 PRO 8 -19.343 -1.884 -6.439 58 2HD PRO 8 HD2 PRO 8 -18.892 -2.059 -8.163 59 H GLY 9 H GLY 9 -18.684 3.541 -6.679 60 1HA GLY 9 HA1 GLY 9 -18.797 3.034 -3.781 61 2HA GLY 9 HA2 GLY 9 -18.204 4.490 -4.537 62 H GLU 10 H GLU 10 -20.499 3.562 -2.621 63 HA GLU 10 HA GLU 10 -22.176 5.766 -3.261 64 1HB GLU 10 HB1 GLU 10 -23.104 3.786 -4.702 65 2HB GLU 10 HB2 GLU 10 -23.709 3.162 -3.160 66 1HG GLU 10 HG1 GLU 10 -24.596 5.704 -2.923 67 2HG GLU 10 HG2 GLU 10 -24.462 5.695 -4.656 68 H ASP 11 H ASP 11 -21.377 6.382 -1.110 69 HA ASP 11 HA ASP 11 -21.347 6.491 1.131 70 1HB ASP 11 HB1 ASP 11 -23.532 7.453 0.628 71 2HB ASP 11 HB2 ASP 11 -24.266 5.888 0.833 72 H ALA 12 H ALA 12 -20.016 4.481 1.250 73 HA ALA 12 HA ALA 12 -20.821 2.529 3.082 74 1HB ALA 12 HB1 ALA 12 -20.826 0.728 0.928 75 2HB ALA 12 HB2 ALA 12 -22.187 1.199 1.932 76 3HB ALA 12 HB3 ALA 12 -21.821 2.009 0.376 77 HA PRO 13 HA PRO 13 -16.596 1.389 1.320 78 1HB PRO 13 HB1 PRO 13 -15.750 2.300 -1.160 79 2HB PRO 13 HB2 PRO 13 -16.683 0.794 -0.928 80 1HG PRO 13 HG1 PRO 13 -17.552 3.381 -2.007 81 2HG PRO 13 HG2 PRO 13 -18.218 1.722 -2.265 82 1HD PRO 13 HD1 PRO 13 -19.291 3.751 -0.525 83 2HD PRO 13 HD2 PRO 13 -19.822 2.068 -0.709 84 H ALA 14 H ALA 14 -14.422 2.481 0.825 85 HA ALA 14 HA ALA 14 -14.196 5.352 1.082 86 1HB ALA 14 HB1 ALA 14 -14.329 3.518 3.474 87 2HB ALA 14 HB2 ALA 14 -13.073 4.728 3.399 88 3HB ALA 14 HB3 ALA 14 -14.767 5.272 3.311 89 H GLU 15 H GLU 15 -13.112 4.136 -0.866 90 HA GLU 15 HA GLU 15 -10.406 3.205 -0.168 91 1HB GLU 15 HB1 GLU 15 -12.194 2.841 -2.429 92 2HB GLU 15 HB2 GLU 15 -10.581 3.338 -2.960 93 1HG GLU 15 HG1 GLU 15 -9.935 1.326 -1.180 94 2HG GLU 15 HG2 GLU 15 -11.471 0.783 -1.778 95 H ASP 16 H ASP 16 -11.339 5.932 0.340 96 HA ASP 16 HA ASP 16 -10.207 7.749 -1.578 97 1HB ASP 16 HB1 ASP 16 -11.749 8.140 0.581 98 2HB ASP 16 HB2 ASP 16 -10.212 8.571 1.309 99 H LEU 17 H LEU 17 -9.072 6.535 1.561 100 HA LEU 17 HA LEU 17 -6.442 7.502 1.353 101 1HB LEU 17 HB1 LEU 17 -7.192 4.989 2.859 102 2HB LEU 17 HB2 LEU 17 -5.895 6.163 3.183 103 HG LEU 17 HG LEU 17 -8.861 6.616 3.520 104 1HD1 LEU 17 HD1 LEU 17 -7.873 5.325 5.294 105 2HD1 LEU 17 HD1 LEU 17 -6.647 6.595 5.537 106 3HD1 LEU 17 HD1 LEU 17 -8.384 6.918 5.846 107 1HD2 LEU 17 HD2 LEU 17 -6.698 8.613 3.252 108 2HD2 LEU 17 HD2 LEU 17 -8.462 8.781 3.012 109 3HD2 LEU 17 HD2 LEU 17 -7.788 8.801 4.636 110 H ALA 18 H ALA 18 -8.020 4.848 -0.260 111 HA ALA 18 HA ALA 18 -5.730 3.249 -0.812 112 1HB ALA 18 HB1 ALA 18 -8.334 2.808 -1.066 113 2HB ALA 18 HB2 ALA 18 -8.015 3.330 -2.749 114 3HB ALA 18 HB3 ALA 18 -7.187 1.942 -2.067 115 H ARG 19 H ARG 19 -7.279 5.976 -2.546 116 HA ARG 19 HA ARG 19 -5.437 5.775 -4.765 117 1HB ARG 19 HB1 ARG 19 -7.794 7.175 -4.253 118 2HB ARG 19 HB2 ARG 19 -6.613 8.469 -4.179 119 1HG ARG 19 HG1 ARG 19 -5.715 7.856 -6.395 120 2HG ARG 19 HG2 ARG 19 -6.758 6.450 -6.457 121 1HD ARG 19 HD1 ARG 19 -8.507 8.616 -5.876 122 2HD ARG 19 HD2 ARG 19 -7.361 9.237 -7.077 123 HE ARG 19 HE ARG 19 -8.566 6.596 -7.643 124 1HH1 ARG 19 HH1 ARG 19 -10.687 7.911 -10.157 125 2HH1 ARG 19 HH1 ARG 19 -9.973 6.478 -9.503 126 1HH2 ARG 19 HH2 ARG 19 -9.796 10.054 -9.421 127 2HH2 ARG 19 HH2 ARG 19 -9.044 10.075 -7.844 128 H TYR 20 H TYR 20 -5.669 7.760 -1.790 129 HA TYR 20 HA TYR 20 -3.281 9.236 -2.212 130 1HB TYR 20 HB1 TYR 20 -4.919 10.029 -0.665 131 2HB TYR 20 HB2 TYR 20 -5.072 8.424 0.064 132 HD1 TYR 20 HD1 TYR 20 -2.912 11.400 -0.108 133 HD2 TYR 20 HD2 TYR 20 -3.555 7.587 1.737 134 HE1 TYR 20 HE1 TYR 20 -1.397 12.055 1.761 135 HE2 TYR 20 HE2 TYR 20 -1.873 8.162 3.491 136 HH TYR 20 HH TYR 20 -1.166 10.981 4.357 137 H TYR 21 H TYR 21 -3.721 6.045 -1.319 138 HA TYR 21 HA TYR 21 -1.434 5.401 -0.019 139 1HB TYR 21 HB1 TYR 21 -3.490 3.969 -0.634 140 2HB TYR 21 HB2 TYR 21 -2.550 3.547 -2.080 141 HD1 TYR 21 HD1 TYR 21 -1.327 1.569 -1.919 142 HD2 TYR 21 HD2 TYR 21 -2.197 3.755 1.653 143 HE1 TYR 21 HE1 TYR 21 -0.393 -0.292 -0.552 144 HE2 TYR 21 HE2 TYR 21 -1.215 1.936 3.019 145 HH TYR 21 HH TYR 21 0.045 -0.014 3.005 146 H SER 22 H SER 22 -1.964 5.474 -3.583 147 HA SER 22 HA SER 22 0.723 4.688 -4.218 148 1HB SER 22 HB1 SER 22 -0.015 5.972 -6.446 149 2HB SER 22 HB2 SER 22 -0.601 4.386 -6.006 150 HG SER 22 HG SER 22 -2.011 6.715 -5.293 151 H ALA 23 H ALA 23 -0.838 7.777 -3.532 152 HA ALA 23 HA ALA 23 1.219 9.422 -4.546 153 1HB ALA 23 HB1 ALA 23 -0.918 10.422 -4.120 154 2HB ALA 23 HB2 ALA 23 -0.862 9.988 -2.397 155 3HB ALA 23 HB3 ALA 23 0.286 11.173 -3.063 156 H LEU 24 H LEU 24 0.648 8.249 -1.178 157 HA LEU 24 HA LEU 24 3.061 9.411 -0.174 158 1HB LEU 24 HB1 LEU 24 2.586 8.363 1.789 159 2HB LEU 24 HB2 LEU 24 1.001 8.390 1.041 160 HG LEU 24 HG LEU 24 2.147 5.966 0.167 161 1HD1 LEU 24 HD1 LEU 24 2.842 4.883 2.210 162 2HD1 LEU 24 HD1 LEU 24 3.932 6.175 1.872 163 3HD1 LEU 24 HD1 LEU 24 2.663 6.365 3.158 164 1HD2 LEU 24 HD2 LEU 24 -0.207 6.668 1.087 165 2HD2 LEU 24 HD2 LEU 24 0.377 4.962 1.185 166 3HD2 LEU 24 HD2 LEU 24 0.391 6.021 2.608 167 H ARG 25 H ARG 25 2.456 6.607 -2.180 168 HA ARG 25 HA ARG 25 4.861 5.257 -1.647 169 1HB ARG 25 HB1 ARG 25 2.605 4.678 -3.000 170 2HB ARG 25 HB2 ARG 25 3.656 5.030 -4.387 171 1HG ARG 25 HG1 ARG 25 5.185 3.300 -3.679 172 2HG ARG 25 HG2 ARG 25 4.371 3.103 -2.115 173 1HD ARG 25 HD1 ARG 25 2.424 2.164 -3.034 174 2HD ARG 25 HD2 ARG 25 2.781 2.703 -4.671 175 HE ARG 25 HE ARG 25 3.813 0.314 -3.297 176 1HH1 ARG 25 HH1 ARG 25 6.130 -0.472 -5.786 177 2HH1 ARG 25 HH1 ARG 25 5.277 -0.993 -4.346 178 1HH2 ARG 25 HH2 ARG 25 5.423 1.603 -6.830 179 2HH2 ARG 25 HH2 ARG 25 4.368 2.629 -5.929 180 H HIS 26 H HIS 26 4.085 8.024 -3.731 181 HA HIS 26 HA HIS 26 6.304 8.003 -5.398 182 1HB HIS 26 HB1 HIS 26 4.555 9.480 -5.802 183 2HB HIS 26 HB2 HIS 26 4.740 10.285 -4.254 184 HD1 HIS 26 HD1 HIS 26 7.804 9.609 -6.522 185 HD2 HIS 26 HD2 HIS 26 5.273 12.684 -5.180 186 HE1 HIS 26 HE1 HIS 26 8.884 11.799 -7.214 187 H TYR 27 H TYR 27 6.103 8.882 -1.880 188 HA TYR 27 HA TYR 27 8.574 10.233 -1.725 189 1HB TYR 27 HB1 TYR 27 6.791 8.732 0.262 190 2HB TYR 27 HB2 TYR 27 8.194 9.585 0.700 191 HD1 TYR 27 HD1 TYR 27 8.114 11.914 1.179 192 HD2 TYR 27 HD2 TYR 27 4.932 10.100 -1.092 193 HE1 TYR 27 HE1 TYR 27 6.774 13.992 1.318 194 HE2 TYR 27 HE2 TYR 27 3.563 12.111 -0.822 195 HH TYR 27 HH TYR 27 4.944 15.156 0.199 196 H ILE 28 H ILE 28 7.559 6.925 -0.758 197 HA ILE 28 HA ILE 28 10.252 6.077 -0.329 198 HB ILE 28 HB ILE 28 7.595 4.611 -0.575 199 1HG1 ILE 28 1HG1 ILE 28 9.471 4.712 1.804 200 2HG1 ILE 28 2HG1 ILE 28 8.444 6.128 1.440 201 1HG2 ILE 28 1HG2 ILE 28 8.973 2.871 -1.297 202 2HG2 ILE 28 2HG2 ILE 28 10.352 3.415 -0.349 203 3HG2 ILE 28 3HG2 ILE 28 8.982 2.662 0.489 204 1HD1 ILE 28 HD1 ILE 28 6.575 5.142 2.197 205 2HD1 ILE 28 HD1 ILE 28 6.966 3.648 1.338 206 3HD1 ILE 28 HD1 ILE 28 7.658 3.921 2.934 207 H ASN 29 H ASN 29 8.415 6.404 -3.195 208 HA ASN 29 HA ASN 29 10.061 4.718 -4.815 209 1HB ASN 29 HB1 ASN 29 7.933 6.753 -5.296 210 2HB ASN 29 HB2 ASN 29 8.946 6.398 -6.619 211 1HD2 ASN 29 HD2 ASN 29 6.124 5.933 -6.096 212 2HD2 ASN 29 HD2 ASN 29 5.840 4.313 -6.608 213 H LEU 30 H LEU 30 10.504 7.850 -3.516 214 HA LEU 30 HA LEU 30 12.272 8.812 -5.527 215 1HB LEU 30 HB1 LEU 30 11.033 9.832 -3.306 216 2HB LEU 30 HB2 LEU 30 12.687 9.650 -2.695 217 HG LEU 30 HG LEU 30 13.462 11.013 -4.703 218 1HD1 LEU 30 HD1 LEU 30 10.927 10.475 -5.755 219 2HD1 LEU 30 HD1 LEU 30 10.700 12.084 -5.089 220 3HD1 LEU 30 HD1 LEU 30 11.983 11.796 -6.285 221 1HD2 LEU 30 HD2 LEU 30 12.991 11.954 -2.399 222 2HD2 LEU 30 HD2 LEU 30 12.751 13.129 -3.712 223 3HD2 LEU 30 HD2 LEU 30 11.357 12.281 -2.962 224 H ALA 31 H ALA 31 12.699 6.095 -3.646 225 HA ALA 31 HA ALA 31 15.421 5.901 -4.514 226 1HB ALA 31 HB1 ALA 31 15.433 5.599 -1.550 227 2HB ALA 31 HB2 ALA 31 16.602 6.287 -2.700 228 3HB ALA 31 HB3 ALA 31 15.235 7.245 -2.142 229 HA PRO 32 HA PRO 32 13.072 1.936 -4.168 230 1HB PRO 32 HB1 PRO 32 14.233 0.847 -6.454 231 2HB PRO 32 HB2 PRO 32 12.708 1.730 -6.420 232 1HG PRO 32 HG1 PRO 32 15.296 2.600 -7.463 233 2HG PRO 32 HG2 PRO 32 13.668 3.271 -7.795 234 1HD PRO 32 HD1 PRO 32 15.674 4.340 -6.025 235 2HD PRO 32 HD2 PRO 32 14.037 4.973 -6.290 236 H ARG 33 H ARG 33 13.988 0.784 -2.573 237 HA ARG 33 HA ARG 33 16.839 0.481 -2.242 238 1HB ARG 33 HB1 ARG 33 14.369 -0.548 -0.871 239 2HB ARG 33 HB2 ARG 33 15.735 -1.631 -0.850 240 1HG ARG 33 HG1 ARG 33 16.142 -0.520 1.041 241 2HG ARG 33 HG2 ARG 33 17.174 0.383 -0.039 242 1HD ARG 33 HD1 ARG 33 14.497 1.491 -0.044 243 2HD ARG 33 HD2 ARG 33 14.983 1.260 1.637 244 HE ARG 33 HE ARG 33 16.939 2.661 -0.081 245 1HH1 ARG 33 HH1 ARG 33 16.271 5.748 1.458 246 2HH1 ARG 33 HH1 ARG 33 17.313 4.926 0.353 247 1HH2 ARG 33 HH2 ARG 33 14.531 4.594 2.553 248 2HH2 ARG 33 HH2 ARG 33 14.017 3.114 1.799 249 H GLN 34 H GLN 34 17.850 -0.420 -4.032 250 HA GLN 34 HA GLN 34 17.847 -3.242 -4.181 251 1HB GLN 34 HB1 GLN 34 15.708 -2.296 -5.646 252 2HB GLN 34 HB2 GLN 34 16.946 -2.395 -6.871 253 1HG GLN 34 HG1 GLN 34 16.057 -4.598 -4.978 254 2HG GLN 34 HG2 GLN 34 15.674 -4.489 -6.692 255 1HE2 GLN 34 1HE2 GLN 34 16.917 -5.724 -7.991 256 2HE2 GLN 34 2HE2 GLN 34 18.471 -6.439 -7.538 257 H ARG 35 H ARG 35 20.028 -2.581 -3.713 258 HA ARG 35 HA ARG 35 21.540 -1.963 -6.207 259 1HB ARG 35 HB1 ARG 35 21.804 -0.490 -3.551 260 2HB ARG 35 HB2 ARG 35 23.077 -0.501 -4.783 261 1HG ARG 35 HG1 ARG 35 21.997 0.861 -6.163 262 2HG ARG 35 HG2 ARG 35 20.424 0.104 -5.857 263 1HD ARG 35 HD1 ARG 35 20.153 2.277 -5.143 264 2HD ARG 35 HD2 ARG 35 20.316 1.302 -3.681 265 HE ARG 35 HE ARG 35 22.780 2.504 -4.884 266 1HH1 ARG 35 HH1 ARG 35 22.958 5.188 -2.615 267 2HH1 ARG 35 HH1 ARG 35 23.805 4.200 -3.786 268 1HH2 ARG 35 HH2 ARG 35 20.562 4.750 -2.331 269 2HH2 ARG 35 HH2 ARG 35 19.948 3.315 -3.024 270 H TYR 36 H TYR 36 21.555 -4.473 -5.790 271 HA TYR 36 HA TYR 36 24.148 -5.072 -4.880 272 1HB TYR 36 HB1 TYR 36 22.260 -4.900 -2.728 273 2HB TYR 36 HB2 TYR 36 22.408 -6.566 -3.040 274 HD1 TYR 36 HD1 TYR 36 24.854 -7.533 -3.223 275 HD2 TYR 36 HD2 TYR 36 23.876 -3.805 -1.347 276 HE1 TYR 36 HE1 TYR 36 26.893 -7.718 -1.785 277 HE2 TYR 36 HE2 TYR 36 25.831 -4.043 0.176 278 HH TYR 36 HH TYR 36 27.304 -5.808 1.019 279 1HN NH2 37 HN1 NH2 37 20.828 -6.538 -5.014 280 2HN NH2 37 HN2 NH2 37 21.322 -7.880 -5.983 Start of MODEL 11 1 H TYR 1 H TYR 1 -17.164 8.505 -14.228 2 HA TYR 1 HA TYR 1 -16.287 8.070 -16.411 3 1HB TYR 1 HB1 TYR 1 -15.118 6.434 -14.125 4 2HB TYR 1 HB2 TYR 1 -14.300 6.414 -15.637 5 HD1 TYR 1 HD1 TYR 1 -13.861 8.727 -16.764 6 HD2 TYR 1 HD2 TYR 1 -14.505 8.173 -12.585 7 HE1 TYR 1 HE1 TYR 1 -12.669 10.897 -16.255 8 HE2 TYR 1 HE2 TYR 1 -13.367 10.338 -12.151 9 HH TYR 1 HH TYR 1 -11.641 12.124 -14.659 10 HA PRO 2 HA PRO 2 -17.671 4.213 -18.194 11 1HB PRO 2 HB1 PRO 2 -15.772 3.831 -20.223 12 2HB PRO 2 HB2 PRO 2 -17.116 5.003 -20.293 13 1HG PRO 2 HG1 PRO 2 -14.259 5.574 -19.943 14 2HG PRO 2 HG2 PRO 2 -15.609 6.636 -20.506 15 1HD PRO 2 HD1 PRO 2 -14.389 6.527 -17.899 16 2HD PRO 2 HD2 PRO 2 -15.799 7.515 -18.466 17 H SER 3 H SER 3 -14.840 4.374 -16.313 18 HA SER 3 HA SER 3 -14.638 1.402 -16.398 19 1HB SER 3 HB1 SER 3 -12.696 2.952 -17.461 20 2HB SER 3 HB2 SER 3 -12.189 3.090 -15.803 21 HG SER 3 HG SER 3 -12.267 0.904 -17.480 22 H LYS 4 H LYS 4 -15.284 0.744 -14.403 23 HA LYS 4 HA LYS 4 -14.034 1.699 -12.111 24 1HB LYS 4 HB1 LYS 4 -16.457 3.150 -12.905 25 2HB LYS 4 HB2 LYS 4 -16.773 2.248 -11.421 26 1HG LYS 4 HG1 LYS 4 -14.589 3.290 -10.458 27 2HG LYS 4 HG2 LYS 4 -14.422 4.180 -11.903 28 1HD LYS 4 HD1 LYS 4 -17.144 4.372 -10.802 29 2HD LYS 4 HD2 LYS 4 -16.033 4.738 -9.573 30 1HE LYS 4 HE1 LYS 4 -15.257 6.083 -12.046 31 2HE LYS 4 HE2 LYS 4 -16.872 6.570 -11.514 32 1HZ LYS 4 HZ1 LYS 4 -14.738 7.765 -10.635 33 2HZ LYS 4 HZ2 LYS 4 -15.967 7.449 -9.559 34 3HZ LYS 4 HZ3 LYS 4 -14.634 6.464 -9.646 35 HA PRO 5 HA PRO 5 -15.380 -2.296 -10.903 36 1HB PRO 5 HB1 PRO 5 -15.497 -2.003 -8.080 37 2HB PRO 5 HB2 PRO 5 -14.007 -2.233 -9.058 38 1HG PRO 5 HG1 PRO 5 -14.995 0.199 -7.688 39 2HG PRO 5 HG2 PRO 5 -13.369 -0.180 -8.246 40 1HD PRO 5 HD1 PRO 5 -15.202 1.514 -9.621 41 2HD PRO 5 HD2 PRO 5 -13.586 0.947 -10.166 42 H ASP 6 H ASP 6 -17.076 -3.472 -9.361 43 HA ASP 6 HA ASP 6 -19.579 -1.897 -9.003 44 1HB ASP 6 HB1 ASP 6 -19.025 -3.754 -11.293 45 2HB ASP 6 HB2 ASP 6 -20.401 -4.264 -10.322 46 H ASN 7 H ASN 7 -19.689 -2.378 -6.889 47 HA ASN 7 HA ASN 7 -20.715 -4.627 -5.832 48 1HB ASN 7 HB1 ASN 7 -17.853 -5.275 -6.486 49 2HB ASN 7 HB2 ASN 7 -18.139 -5.293 -4.783 50 1HD2 ASN 7 HD2 ASN 7 -19.912 -6.584 -3.898 51 2HD2 ASN 7 HD2 ASN 7 -20.363 -8.017 -4.806 52 HA PRO 8 HA PRO 8 -18.409 -2.320 -2.384 53 1HB PRO 8 HB1 PRO 8 -16.446 -0.432 -3.079 54 2HB PRO 8 HB2 PRO 8 -16.164 -2.108 -2.695 55 1HG PRO 8 HG1 PRO 8 -16.093 -0.782 -5.375 56 2HG PRO 8 HG2 PRO 8 -15.298 -2.303 -4.820 57 1HD PRO 8 HD1 PRO 8 -17.643 -1.950 -6.345 58 2HD PRO 8 HD2 PRO 8 -16.940 -3.470 -5.695 59 H GLY 9 H GLY 9 -18.817 -0.312 -1.370 60 1HA GLY 9 HA1 GLY 9 -19.588 1.949 -1.308 61 2HA GLY 9 HA2 GLY 9 -20.064 1.838 -2.996 62 H GLU 10 H GLU 10 -20.863 0.114 0.006 63 HA GLU 10 HA GLU 10 -23.566 0.929 0.032 64 1HB GLU 10 HB1 GLU 10 -24.526 -1.321 -0.676 65 2HB GLU 10 HB2 GLU 10 -23.964 -0.370 -2.042 66 1HG GLU 10 HG1 GLU 10 -21.862 -1.676 -2.110 67 2HG GLU 10 HG2 GLU 10 -22.298 -2.465 -0.575 68 H ASP 11 H ASP 11 -21.839 1.026 1.933 69 HA ASP 11 HA ASP 11 -23.048 -0.518 4.007 70 1HB ASP 11 HB1 ASP 11 -21.122 -1.963 4.620 71 2HB ASP 11 HB2 ASP 11 -21.997 -2.558 3.200 72 H ALA 12 H ALA 12 -19.800 0.555 3.026 73 HA ALA 12 HA ALA 12 -19.679 2.889 4.600 74 1HB ALA 12 HB1 ALA 12 -18.048 2.003 6.303 75 2HB ALA 12 HB2 ALA 12 -19.717 1.540 6.572 76 3HB ALA 12 HB3 ALA 12 -18.602 0.357 5.890 77 HA PRO 13 HA PRO 13 -16.437 2.120 1.477 78 1HB PRO 13 HB1 PRO 13 -17.163 4.352 -0.076 79 2HB PRO 13 HB2 PRO 13 -17.777 2.657 -0.286 80 1HG PRO 13 HG1 PRO 13 -19.061 5.018 0.863 81 2HG PRO 13 HG2 PRO 13 -19.815 3.525 0.081 82 1HD PRO 13 HD1 PRO 13 -19.633 4.247 2.741 83 2HD PRO 13 HD2 PRO 13 -20.073 2.618 2.080 84 H ALA 14 H ALA 14 -14.452 3.151 1.472 85 HA ALA 14 HA ALA 14 -14.055 5.910 2.191 86 1HB ALA 14 HB1 ALA 14 -14.706 4.584 4.466 87 2HB ALA 14 HB2 ALA 14 -13.027 4.094 4.381 88 3HB ALA 14 HB3 ALA 14 -13.443 5.815 4.415 89 H GLU 15 H GLU 15 -13.186 4.842 -0.001 90 HA GLU 15 HA GLU 15 -10.512 3.711 0.445 91 1HB GLU 15 HB1 GLU 15 -12.532 3.588 -1.715 92 2HB GLU 15 HB2 GLU 15 -10.907 3.911 -2.322 93 1HG GLU 15 HG1 GLU 15 -11.231 1.535 -2.224 94 2HG GLU 15 HG2 GLU 15 -10.045 1.959 -1.013 95 H ASP 16 H ASP 16 -11.464 6.613 0.921 96 HA ASP 16 HA ASP 16 -10.289 8.317 -1.014 97 1HB ASP 16 HB1 ASP 16 -11.189 8.498 1.853 98 2HB ASP 16 HB2 ASP 16 -9.902 9.617 1.415 99 H LEU 17 H LEU 17 -9.035 7.018 2.039 100 HA LEU 17 HA LEU 17 -6.379 8.070 1.672 101 1HB LEU 17 HB1 LEU 17 -7.090 5.727 3.430 102 2HB LEU 17 HB2 LEU 17 -5.772 6.912 3.607 103 HG LEU 17 HG LEU 17 -8.715 7.530 3.982 104 1HD1 LEU 17 HD1 LEU 17 -7.385 6.081 5.714 105 2HD1 LEU 17 HD1 LEU 17 -6.628 7.624 6.150 106 3HD1 LEU 17 HD1 LEU 17 -8.396 7.434 6.233 107 1HD2 LEU 17 HD2 LEU 17 -7.662 9.527 3.171 108 2HD2 LEU 17 HD2 LEU 17 -7.684 9.693 4.934 109 3HD2 LEU 17 HD2 LEU 17 -6.184 9.242 4.098 110 H ALA 18 H ALA 18 -8.082 5.348 0.417 111 HA ALA 18 HA ALA 18 -5.920 3.570 -0.091 112 1HB ALA 18 HB1 ALA 18 -7.996 3.396 -2.167 113 2HB ALA 18 HB2 ALA 18 -7.607 2.395 -0.772 114 3HB ALA 18 HB3 ALA 18 -8.701 3.637 -0.532 115 H ARG 19 H ARG 19 -7.517 6.201 -1.951 116 HA ARG 19 HA ARG 19 -5.796 5.860 -4.297 117 1HB ARG 19 HB1 ARG 19 -7.419 8.253 -3.325 118 2HB ARG 19 HB2 ARG 19 -6.603 8.126 -4.904 119 1HG ARG 19 HG1 ARG 19 -7.954 5.967 -5.276 120 2HG ARG 19 HG2 ARG 19 -8.870 6.423 -3.818 121 1HD ARG 19 HD1 ARG 19 -9.031 8.768 -5.179 122 2HD ARG 19 HD2 ARG 19 -8.766 7.640 -6.531 123 HE ARG 19 HE ARG 19 -10.831 6.859 -4.566 124 1HH1 ARG 19 HH1 ARG 19 -13.522 7.579 -6.722 125 2HH1 ARG 19 HH1 ARG 19 -13.013 6.817 -5.246 126 1HH2 ARG 19 HH2 ARG 19 -11.851 8.785 -8.069 127 2HH2 ARG 19 HH2 ARG 19 -10.236 8.752 -7.440 128 H TYR 20 H TYR 20 -5.796 8.085 -1.538 129 HA TYR 20 HA TYR 20 -3.447 9.535 -2.241 130 1HB TYR 20 HB1 TYR 20 -4.869 10.475 -0.559 131 2HB TYR 20 HB2 TYR 20 -4.954 8.941 0.290 132 HD1 TYR 20 HD1 TYR 20 -2.511 11.654 -0.506 133 HD2 TYR 20 HD2 TYR 20 -3.603 8.418 2.148 134 HE1 TYR 20 HE1 TYR 20 -0.723 12.325 1.054 135 HE2 TYR 20 HE2 TYR 20 -1.827 9.090 3.698 136 HH TYR 20 HH TYR 20 0.040 12.070 3.240 137 H TYR 21 H TYR 21 -3.792 6.354 -1.225 138 HA TYR 21 HA TYR 21 -1.436 5.920 0.250 139 1HB TYR 21 HB1 TYR 21 -3.531 4.417 -0.194 140 2HB TYR 21 HB2 TYR 21 -2.680 4.002 -1.668 141 HD1 TYR 21 HD1 TYR 21 -0.590 2.592 -1.509 142 HD2 TYR 21 HD2 TYR 21 -2.842 3.793 1.956 143 HE1 TYR 21 HE1 TYR 21 0.478 0.811 -0.193 144 HE2 TYR 21 HE2 TYR 21 -1.673 2.075 3.302 145 HH TYR 21 HH TYR 21 0.020 -0.483 2.113 146 H SER 22 H SER 22 -2.204 5.710 -3.243 147 HA SER 22 HA SER 22 0.360 4.691 -4.078 148 1HB SER 22 HB1 SER 22 -1.754 4.696 -5.490 149 2HB SER 22 HB2 SER 22 -1.540 6.465 -5.535 150 HG SER 22 HG SER 22 0.729 5.099 -6.288 151 H ALA 23 H ALA 23 -0.806 7.893 -3.187 152 HA ALA 23 HA ALA 23 1.291 9.434 -4.464 153 1HB ALA 23 HB1 ALA 23 -1.090 9.984 -3.030 154 2HB ALA 23 HB2 ALA 23 0.188 10.533 -1.932 155 3HB ALA 23 HB3 ALA 23 0.098 11.163 -3.596 156 H LEU 24 H LEU 24 0.896 7.812 -1.260 157 HA LEU 24 HA LEU 24 3.308 8.837 -0.105 158 1HB LEU 24 HB1 LEU 24 2.356 7.901 1.610 159 2HB LEU 24 HB2 LEU 24 1.149 7.133 0.623 160 HG LEU 24 HG LEU 24 2.974 5.258 0.160 161 1HD1 LEU 24 HD1 LEU 24 4.153 5.151 2.630 162 2HD1 LEU 24 HD1 LEU 24 4.928 5.959 1.249 163 3HD1 LEU 24 HD1 LEU 24 4.162 6.913 2.461 164 1HD2 LEU 24 HD2 LEU 24 0.799 4.990 1.277 165 2HD2 LEU 24 HD2 LEU 24 2.132 3.928 1.889 166 3HD2 LEU 24 HD2 LEU 24 1.655 5.354 2.758 167 H ARG 25 H ARG 25 2.582 6.367 -2.476 168 HA ARG 25 HA ARG 25 5.020 4.890 -2.180 169 1HB ARG 25 HB1 ARG 25 2.717 4.683 -3.781 170 2HB ARG 25 HB2 ARG 25 3.948 5.092 -4.965 171 1HG ARG 25 HG1 ARG 25 4.468 2.926 -2.857 172 2HG ARG 25 HG2 ARG 25 3.336 2.611 -4.148 173 1HD ARG 25 HD1 ARG 25 5.499 3.667 -5.601 174 2HD ARG 25 HD2 ARG 25 6.307 2.912 -4.245 175 HE ARG 25 HE ARG 25 5.735 0.845 -5.139 176 1HH1 ARG 25 HH1 ARG 25 3.551 0.021 -7.812 177 2HH1 ARG 25 HH1 ARG 25 4.739 -0.607 -6.757 178 1HH2 ARG 25 HH2 ARG 25 2.958 2.328 -7.757 179 2HH2 ARG 25 HH2 ARG 25 3.681 3.339 -6.640 180 H HIS 26 H HIS 26 4.140 7.814 -3.983 181 HA HIS 26 HA HIS 26 6.451 7.942 -5.652 182 1HB HIS 26 HB1 HIS 26 4.558 9.411 -6.068 183 2HB HIS 26 HB2 HIS 26 4.600 9.996 -4.486 184 HD1 HIS 26 HD1 HIS 26 7.803 9.471 -6.680 185 HD2 HIS 26 HD2 HIS 26 5.236 12.531 -5.402 186 HE1 HIS 26 HE1 HIS 26 8.765 11.607 -7.569 187 H TYR 27 H TYR 27 5.875 8.889 -2.275 188 HA TYR 27 HA TYR 27 8.384 10.221 -1.836 189 1HB TYR 27 HB1 TYR 27 6.802 10.739 -0.227 190 2HB TYR 27 HB2 TYR 27 6.154 9.113 -0.202 191 HD1 TYR 27 HD1 TYR 27 6.246 8.022 1.801 192 HD2 TYR 27 HD2 TYR 27 9.588 10.460 0.502 193 HE1 TYR 27 HE1 TYR 27 7.481 7.427 3.833 194 HE2 TYR 27 HE2 TYR 27 10.822 9.841 2.542 195 HH TYR 27 HH TYR 27 9.329 8.397 5.182 196 H ILE 28 H ILE 28 7.161 6.936 -1.044 197 HA ILE 28 HA ILE 28 9.705 6.025 -0.001 198 HB ILE 28 HB ILE 28 7.317 4.562 -1.205 199 1HG1 ILE 28 1HG1 ILE 28 8.206 4.842 1.711 200 2HG1 ILE 28 2HG1 ILE 28 7.036 5.884 0.919 201 1HG2 ILE 28 1HG2 ILE 28 9.955 3.461 -0.281 202 2HG2 ILE 28 2HG2 ILE 28 8.616 2.662 0.408 203 3HG2 ILE 28 3HG2 ILE 28 8.704 2.774 -1.362 204 1HD1 ILE 28 HD1 ILE 28 5.577 3.942 0.404 205 2HD1 ILE 28 HD1 ILE 28 6.701 2.839 1.208 206 3HD1 ILE 28 HD1 ILE 28 5.934 4.050 2.157 207 H ASN 29 H ASN 29 8.723 6.737 -3.200 208 HA ASN 29 HA ASN 29 10.882 5.084 -4.426 209 1HB ASN 29 HB1 ASN 29 8.304 5.716 -5.316 210 2HB ASN 29 HB2 ASN 29 9.311 6.847 -6.198 211 1HD2 ASN 29 HD2 ASN 29 8.453 3.561 -5.502 212 2HD2 ASN 29 HD2 ASN 29 9.289 2.884 -6.912 213 H LEU 30 H LEU 30 10.686 7.953 -2.852 214 HA LEU 30 HA LEU 30 11.954 9.694 -4.740 215 1HB LEU 30 HB1 LEU 30 10.499 10.272 -2.610 216 2HB LEU 30 HB2 LEU 30 11.985 10.025 -1.689 217 HG LEU 30 HG LEU 30 11.703 12.338 -2.074 218 1HD1 LEU 30 HD1 LEU 30 13.595 11.676 -4.320 219 2HD1 LEU 30 HD1 LEU 30 13.653 12.978 -3.133 220 3HD1 LEU 30 HD1 LEU 30 13.984 11.367 -2.566 221 1HD2 LEU 30 HD2 LEU 30 10.463 11.501 -4.589 222 2HD2 LEU 30 HD2 LEU 30 10.359 13.031 -3.711 223 3HD2 LEU 30 HD2 LEU 30 11.665 12.760 -4.874 224 H ALA 31 H ALA 31 12.879 7.225 -2.599 225 HA ALA 31 HA ALA 31 15.480 7.839 -1.944 226 1HB ALA 31 HB1 ALA 31 14.924 5.822 -1.033 227 2HB ALA 31 HB2 ALA 31 14.073 5.264 -2.505 228 3HB ALA 31 HB3 ALA 31 15.837 5.189 -2.426 229 HA PRO 32 HA PRO 32 17.703 8.110 -5.712 230 1HB PRO 32 HB1 PRO 32 20.283 7.268 -4.911 231 2HB PRO 32 HB2 PRO 32 19.551 8.844 -4.610 232 1HG PRO 32 HG1 PRO 32 19.970 6.588 -2.719 233 2HG PRO 32 HG2 PRO 32 19.778 8.347 -2.384 234 1HD PRO 32 HD1 PRO 32 17.824 6.260 -2.129 235 2HD PRO 32 HD2 PRO 32 17.618 8.029 -1.926 236 H ARG 33 H ARG 33 16.103 6.014 -6.105 237 HA ARG 33 HA ARG 33 17.562 4.377 -7.800 238 1HB ARG 33 HB1 ARG 33 17.970 3.410 -5.210 239 2HB ARG 33 HB2 ARG 33 16.436 2.682 -5.545 240 1HG ARG 33 HG1 ARG 33 17.820 2.134 -7.899 241 2HG ARG 33 HG2 ARG 33 19.121 2.269 -6.738 242 1HD ARG 33 HD1 ARG 33 17.309 0.654 -5.334 243 2HD ARG 33 HD2 ARG 33 16.907 0.256 -6.987 244 HE ARG 33 HE ARG 33 18.937 -0.789 -7.311 245 1HH1 ARG 33 HH1 ARG 33 21.589 -1.185 -4.968 246 2HH1 ARG 33 HH1 ARG 33 20.959 -1.654 -6.521 247 1HH2 ARG 33 HH2 ARG 33 20.451 0.302 -3.666 248 2HH2 ARG 33 HH2 ARG 33 18.981 1.052 -4.269 249 H GLN 34 H GLN 34 16.052 2.579 -8.639 250 HA GLN 34 HA GLN 34 13.123 3.373 -8.299 251 1HB GLN 34 HB1 GLN 34 14.175 4.066 -10.477 252 2HB GLN 34 HB2 GLN 34 14.559 2.369 -10.767 253 1HG GLN 34 HG1 GLN 34 11.760 2.405 -10.078 254 2HG GLN 34 HG2 GLN 34 11.978 3.848 -11.005 255 1HE2 GLN 34 1HE2 GLN 34 13.131 0.421 -11.055 256 2HE2 GLN 34 2HE2 GLN 34 12.771 0.162 -12.760 257 H ARG 35 H ARG 35 14.484 1.521 -6.599 258 HA ARG 35 HA ARG 35 14.481 -0.773 -5.975 259 1HB ARG 35 HB1 ARG 35 11.694 -0.300 -7.060 260 2HB ARG 35 HB2 ARG 35 12.070 -1.770 -6.161 261 1HG ARG 35 HG1 ARG 35 12.387 -0.692 -4.160 262 2HG ARG 35 HG2 ARG 35 12.779 0.832 -5.037 263 1HD ARG 35 HD1 ARG 35 10.760 1.571 -4.379 264 2HD ARG 35 HD2 ARG 35 10.205 0.686 -5.761 265 HE ARG 35 HE ARG 35 9.339 -1.033 -4.453 266 1HH1 ARG 35 HH1 ARG 35 9.147 -1.164 -0.960 267 2HH1 ARG 35 HH1 ARG 35 8.540 -1.881 -2.407 268 1HH2 ARG 35 HH2 ARG 35 10.668 0.628 -0.962 269 2HH2 ARG 35 HH2 ARG 35 11.217 1.276 -2.452 270 H TYR 36 H TYR 36 15.762 -0.526 -8.446 271 HA TYR 36 HA TYR 36 15.562 -3.127 -9.492 272 1HB TYR 36 HB1 TYR 36 13.380 -1.635 -10.482 273 2HB TYR 36 HB2 TYR 36 14.613 -1.155 -11.575 274 HD1 TYR 36 HD1 TYR 36 13.499 -4.357 -9.869 275 HD2 TYR 36 HD2 TYR 36 14.494 -2.315 -13.551 276 HE1 TYR 36 HE1 TYR 36 12.989 -6.408 -11.149 277 HE2 TYR 36 HE2 TYR 36 13.934 -4.379 -14.802 278 HH TYR 36 HH TYR 36 12.556 -6.486 -14.480 279 1HN NH2 37 HN1 NH2 37 16.029 0.234 -10.640 280 2HN NH2 37 HN2 NH2 37 17.701 -0.049 -11.187 Start of MODEL 12 1 H TYR 1 H TYR 1 -13.202 -11.156 -18.979 2 HA TYR 1 HA TYR 1 -14.807 -13.122 -20.365 3 1HB TYR 1 HB1 TYR 1 -12.046 -12.304 -20.372 4 2HB TYR 1 HB2 TYR 1 -12.078 -13.987 -19.827 5 HD1 TYR 1 HD1 TYR 1 -11.956 -15.675 -21.343 6 HD2 TYR 1 HD2 TYR 1 -13.571 -11.857 -22.505 7 HE1 TYR 1 HE1 TYR 1 -12.074 -16.404 -23.725 8 HE2 TYR 1 HE2 TYR 1 -13.639 -12.625 -24.880 9 HH TYR 1 HH TYR 1 -12.014 -15.185 -26.027 10 HA PRO 2 HA PRO 2 -13.461 -15.876 -16.687 11 1HB PRO 2 HB1 PRO 2 -12.314 -14.642 -14.472 12 2HB PRO 2 HB2 PRO 2 -11.464 -15.375 -15.867 13 1HG PRO 2 HG1 PRO 2 -11.799 -12.490 -15.216 14 2HG PRO 2 HG2 PRO 2 -10.558 -13.279 -16.207 15 1HD PRO 2 HD1 PRO 2 -12.842 -11.896 -16.985 16 2HD PRO 2 HD2 PRO 2 -11.724 -12.742 -18.062 17 H SER 3 H SER 3 -14.011 -12.657 -15.015 18 HA SER 3 HA SER 3 -16.862 -13.192 -14.733 19 1HB SER 3 HB1 SER 3 -16.933 -13.747 -12.404 20 2HB SER 3 HB2 SER 3 -15.738 -14.881 -13.024 21 HG SER 3 HG SER 3 -14.126 -13.297 -12.390 22 H LYS 4 H LYS 4 -17.846 -11.283 -14.108 23 HA LYS 4 HA LYS 4 -16.213 -9.130 -12.912 24 1HB LYS 4 HB1 LYS 4 -16.872 -7.523 -14.581 25 2HB LYS 4 HB2 LYS 4 -15.844 -8.795 -15.276 26 1HG LYS 4 HG1 LYS 4 -17.485 -9.680 -16.601 27 2HG LYS 4 HG2 LYS 4 -18.794 -9.336 -15.492 28 1HD LYS 4 HD1 LYS 4 -19.046 -7.113 -16.037 29 2HD LYS 4 HD2 LYS 4 -17.453 -6.951 -16.765 30 1HE LYS 4 HE1 LYS 4 -19.384 -8.965 -17.975 31 2HE LYS 4 HE2 LYS 4 -19.670 -7.249 -18.288 32 1HZ LYS 4 HZ1 LYS 4 -16.989 -8.329 -18.696 33 2HZ LYS 4 HZ2 LYS 4 -18.102 -8.506 -19.898 34 3HZ LYS 4 HZ3 LYS 4 -17.655 -7.032 -19.383 35 HA PRO 5 HA PRO 5 -20.556 -9.605 -11.461 36 1HB PRO 5 HB1 PRO 5 -19.839 -9.922 -8.867 37 2HB PRO 5 HB2 PRO 5 -20.230 -11.293 -10.029 38 1HG PRO 5 HG1 PRO 5 -17.633 -10.547 -8.785 39 2HG PRO 5 HG2 PRO 5 -18.081 -12.075 -9.635 40 1HD PRO 5 HD1 PRO 5 -16.620 -9.866 -10.679 41 2HD PRO 5 HD2 PRO 5 -17.151 -11.334 -11.515 42 H ASP 6 H ASP 6 -17.749 -7.755 -10.619 43 HA ASP 6 HA ASP 6 -17.417 -5.671 -9.879 44 1HB ASP 6 HB1 ASP 6 -20.374 -5.415 -10.632 45 2HB ASP 6 HB2 ASP 6 -19.400 -4.088 -10.043 46 H ASN 7 H ASN 7 -16.945 -5.507 -7.765 47 HA ASN 7 HA ASN 7 -19.109 -6.181 -5.787 48 1HB ASN 7 HB1 ASN 7 -16.107 -6.185 -5.532 49 2HB ASN 7 HB2 ASN 7 -17.237 -6.258 -4.155 50 1HD2 ASN 7 HD2 ASN 7 -18.710 -8.004 -3.943 51 2HD2 ASN 7 HD2 ASN 7 -18.453 -9.540 -4.718 52 HA PRO 8 HA PRO 8 -18.917 -1.727 -5.039 53 1HB PRO 8 HB1 PRO 8 -20.631 -1.768 -2.866 54 2HB PRO 8 HB2 PRO 8 -21.137 -1.674 -4.599 55 1HG PRO 8 HG1 PRO 8 -21.284 -3.864 -2.594 56 2HG PRO 8 HG2 PRO 8 -22.228 -3.675 -4.123 57 1HD PRO 8 HD1 PRO 8 -19.968 -5.379 -3.617 58 2HD PRO 8 HD2 PRO 8 -20.809 -5.024 -5.193 59 H GLY 9 H GLY 9 -18.704 -4.045 -2.252 60 1HA GLY 9 HA1 GLY 9 -16.325 -2.583 -1.288 61 2HA GLY 9 HA2 GLY 9 -17.763 -2.678 -0.203 62 H GLU 10 H GLU 10 -17.354 -4.237 1.231 63 HA GLU 10 HA GLU 10 -16.817 -6.195 2.205 64 1HB GLU 10 HB1 GLU 10 -17.488 -7.137 -0.632 65 2HB GLU 10 HB2 GLU 10 -16.700 -8.241 0.435 66 1HG GLU 10 HG1 GLU 10 -18.912 -8.674 0.955 67 2HG GLU 10 HG2 GLU 10 -18.623 -7.417 2.160 68 H ASP 11 H ASP 11 -15.137 -7.889 2.372 69 HA ASP 11 HA ASP 11 -12.908 -8.321 2.611 70 1HB ASP 11 HB1 ASP 11 -13.344 -7.883 -0.344 71 2HB ASP 11 HB2 ASP 11 -11.678 -7.877 0.198 72 H ALA 12 H ALA 12 -12.251 -6.827 4.013 73 HA ALA 12 HA ALA 12 -11.340 -4.765 4.786 74 1HB ALA 12 HB1 ALA 12 -9.349 -4.210 3.125 75 2HB ALA 12 HB2 ALA 12 -9.259 -5.547 4.307 76 3HB ALA 12 HB3 ALA 12 -9.633 -5.855 2.581 77 HA PRO 13 HA PRO 13 -13.588 -2.253 1.625 78 1HB PRO 13 HB1 PRO 13 -15.439 -1.219 3.371 79 2HB PRO 13 HB2 PRO 13 -15.698 -2.671 2.375 80 1HG PRO 13 HG1 PRO 13 -15.203 -2.611 5.337 81 2HG PRO 13 HG2 PRO 13 -15.935 -3.913 4.313 82 1HD PRO 13 HD1 PRO 13 -13.309 -3.666 5.419 83 2HD PRO 13 HD2 PRO 13 -13.950 -4.938 4.309 84 H ALA 14 H ALA 14 -14.017 0.131 1.741 85 HA ALA 14 HA ALA 14 -13.479 2.294 2.303 86 1HB ALA 14 HB1 ALA 14 -13.565 1.153 4.807 87 2HB ALA 14 HB2 ALA 14 -11.866 1.513 4.624 88 3HB ALA 14 HB3 ALA 14 -13.085 2.836 4.514 89 H GLU 15 H GLU 15 -12.167 1.054 0.367 90 HA GLU 15 HA GLU 15 -9.248 1.427 0.863 91 1HB GLU 15 HB1 GLU 15 -10.916 -0.165 -0.796 92 2HB GLU 15 HB2 GLU 15 -9.683 0.667 -1.793 93 1HG GLU 15 HG1 GLU 15 -8.681 -1.483 -1.085 94 2HG GLU 15 HG2 GLU 15 -7.969 -0.204 -0.091 95 H ASP 16 H ASP 16 -11.460 3.591 0.616 96 HA ASP 16 HA ASP 16 -11.046 4.945 -1.851 97 1HB ASP 16 HB1 ASP 16 -11.994 6.840 -0.779 98 2HB ASP 16 HB2 ASP 16 -12.799 5.424 -0.055 99 H LEU 17 H LEU 17 -9.235 4.786 1.182 100 HA LEU 17 HA LEU 17 -7.540 6.946 0.544 101 1HB LEU 17 HB1 LEU 17 -7.757 6.270 2.777 102 2HB LEU 17 HB2 LEU 17 -7.161 4.576 2.338 103 HG LEU 17 HG LEU 17 -4.923 5.453 1.968 104 1HD1 LEU 17 HD1 LEU 17 -4.345 7.665 2.097 105 2HD1 LEU 17 HD1 LEU 17 -6.069 7.948 1.670 106 3HD1 LEU 17 HD1 LEU 17 -5.566 8.117 3.311 107 1HD2 LEU 17 HD2 LEU 17 -5.978 4.809 4.339 108 2HD2 LEU 17 HD2 LEU 17 -4.317 5.337 4.146 109 3HD2 LEU 17 HD2 LEU 17 -5.541 6.481 4.708 110 H ALA 18 H ALA 18 -7.778 3.814 -0.763 111 HA ALA 18 HA ALA 18 -5.171 3.031 -1.326 112 1HB ALA 18 HB1 ALA 18 -7.580 2.809 -3.195 113 2HB ALA 18 HB2 ALA 18 -6.145 1.777 -3.169 114 3HB ALA 18 HB3 ALA 18 -7.285 1.726 -1.817 115 H ARG 19 H ARG 19 -7.158 5.651 -2.602 116 HA ARG 19 HA ARG 19 -5.564 6.057 -4.948 117 1HB ARG 19 HB1 ARG 19 -7.923 6.979 -4.087 118 2HB ARG 19 HB2 ARG 19 -7.019 8.412 -3.636 119 1HG ARG 19 HG1 ARG 19 -6.689 9.012 -5.832 120 2HG ARG 19 HG2 ARG 19 -6.282 7.446 -6.366 121 1HD ARG 19 HD1 ARG 19 -9.172 7.945 -5.677 122 2HD ARG 19 HD2 ARG 19 -8.522 8.745 -7.093 123 HE ARG 19 HE ARG 19 -7.813 5.921 -6.925 124 1HH1 ARG 19 HH1 ARG 19 -10.129 4.976 -9.447 125 2HH1 ARG 19 HH1 ARG 19 -8.708 4.519 -8.546 126 1HH2 ARG 19 HH2 ARG 19 -11.046 7.078 -9.087 127 2HH2 ARG 19 HH2 ARG 19 -10.369 8.164 -7.883 128 H TYR 20 H TYR 20 -5.802 7.831 -1.845 129 HA TYR 20 HA TYR 20 -3.432 9.436 -2.421 130 1HB TYR 20 HB1 TYR 20 -4.740 8.576 0.189 131 2HB TYR 20 HB2 TYR 20 -3.697 9.976 0.095 132 HD1 TYR 20 HD1 TYR 20 -4.537 12.031 -0.800 133 HD2 TYR 20 HD2 TYR 20 -7.112 8.589 -0.554 134 HE1 TYR 20 HE1 TYR 20 -6.538 13.450 -1.320 135 HE2 TYR 20 HE2 TYR 20 -9.019 9.917 -0.961 136 HH TYR 20 HH TYR 20 -8.794 13.602 -1.229 137 H TYR 21 H TYR 21 -3.880 6.336 -1.159 138 HA TYR 21 HA TYR 21 -1.542 5.779 0.052 139 1HB TYR 21 HB1 TYR 21 -3.603 4.307 -0.557 140 2HB TYR 21 HB2 TYR 21 -2.571 3.754 -1.890 141 HD1 TYR 21 HD1 TYR 21 -3.718 2.970 1.291 142 HD2 TYR 21 HD2 TYR 21 -0.033 3.198 -0.908 143 HE1 TYR 21 HE1 TYR 21 -2.607 1.266 2.775 144 HE2 TYR 21 HE2 TYR 21 0.993 1.611 0.662 145 HH TYR 21 HH TYR 21 0.702 0.623 2.869 146 H SER 22 H SER 22 -2.149 5.760 -3.389 147 HA SER 22 HA SER 22 0.385 4.759 -4.194 148 1HB SER 22 HB1 SER 22 -1.733 4.969 -5.634 149 2HB SER 22 HB2 SER 22 -1.332 6.688 -5.810 150 HG SER 22 HG SER 22 0.871 5.643 -6.410 151 H ALA 23 H ALA 23 -0.689 7.894 -3.056 152 HA ALA 23 HA ALA 23 1.399 9.412 -4.181 153 1HB ALA 23 HB1 ALA 23 0.685 11.171 -2.645 154 2HB ALA 23 HB2 ALA 23 -0.783 10.306 -3.198 155 3HB ALA 23 HB3 ALA 23 -0.067 10.000 -1.583 156 H LEU 24 H LEU 24 1.014 7.920 -1.005 157 HA LEU 24 HA LEU 24 3.542 8.714 0.033 158 1HB LEU 24 HB1 LEU 24 1.991 6.157 0.530 159 2HB LEU 24 HB2 LEU 24 3.274 6.782 1.573 160 HG LEU 24 HG LEU 24 1.039 8.724 1.086 161 1HD1 LEU 24 HD1 LEU 24 0.163 7.134 3.284 162 2HD1 LEU 24 HD1 LEU 24 -0.642 7.423 1.738 163 3HD1 LEU 24 HD1 LEU 24 0.392 6.014 1.954 164 1HD2 LEU 24 HD2 LEU 24 2.494 7.859 3.622 165 2HD2 LEU 24 HD2 LEU 24 3.010 9.179 2.550 166 3HD2 LEU 24 HD2 LEU 24 1.461 9.282 3.399 167 H ARG 25 H ARG 25 2.685 6.446 -2.475 168 HA ARG 25 HA ARG 25 5.019 4.812 -2.291 169 1HB ARG 25 HB1 ARG 25 2.666 4.663 -3.706 170 2HB ARG 25 HB2 ARG 25 3.737 5.238 -4.980 171 1HG ARG 25 HG1 ARG 25 4.521 2.936 -3.173 172 2HG ARG 25 HG2 ARG 25 3.437 2.671 -4.540 173 1HD ARG 25 HD1 ARG 25 5.120 2.679 -6.046 174 2HD ARG 25 HD2 ARG 25 5.719 4.216 -5.466 175 HE ARG 25 HE ARG 25 7.360 3.181 -4.366 176 1HH1 ARG 25 HH1 ARG 25 7.856 -0.135 -3.290 177 2HH1 ARG 25 HH1 ARG 25 8.546 1.443 -3.443 178 1HH2 ARG 25 HH2 ARG 25 5.599 -0.479 -4.096 179 2HH2 ARG 25 HH2 ARG 25 4.786 0.854 -4.831 180 H HIS 26 H HIS 26 4.157 7.776 -4.108 181 HA HIS 26 HA HIS 26 6.490 7.904 -5.735 182 1HB HIS 26 HB1 HIS 26 4.425 9.277 -6.041 183 2HB HIS 26 HB2 HIS 26 4.830 10.174 -4.564 184 HD1 HIS 26 HD1 HIS 26 5.333 12.494 -5.539 185 HD2 HIS 26 HD2 HIS 26 7.394 9.343 -7.437 186 HE1 HIS 26 HE1 HIS 26 6.993 13.559 -7.146 187 H TYR 27 H TYR 27 5.850 9.092 -2.449 188 HA TYR 27 HA TYR 27 8.418 10.308 -2.088 189 1HB TYR 27 HB1 TYR 27 6.063 9.422 -0.417 190 2HB TYR 27 HB2 TYR 27 7.553 9.687 0.418 191 HD1 TYR 27 HD1 TYR 27 8.838 11.980 -0.336 192 HD2 TYR 27 HD2 TYR 27 4.577 11.247 -0.488 193 HE1 TYR 27 HE1 TYR 27 8.408 14.415 -0.240 194 HE2 TYR 27 HE2 TYR 27 4.167 13.692 -0.383 195 HH TYR 27 HH TYR 27 6.763 16.020 0.176 196 H ILE 28 H ILE 28 7.044 7.119 -1.250 197 HA ILE 28 HA ILE 28 9.473 6.194 0.043 198 HB ILE 28 HB ILE 28 7.060 4.760 -1.111 199 1HG1 ILE 28 1HG1 ILE 28 7.743 5.133 1.861 200 2HG1 ILE 28 2HG1 ILE 28 6.944 6.422 0.984 201 1HG2 ILE 28 1HG2 ILE 28 8.866 3.131 -1.021 202 2HG2 ILE 28 2HG2 ILE 28 9.311 3.672 0.617 203 3HG2 ILE 28 3HG2 ILE 28 7.789 2.805 0.298 204 1HD1 ILE 28 HD1 ILE 28 5.368 4.288 0.190 205 2HD1 ILE 28 HD1 ILE 28 5.885 3.824 1.823 206 3HD1 ILE 28 HD1 ILE 28 5.090 5.403 1.514 207 H ASN 29 H ASN 29 8.693 6.828 -3.231 208 HA ASN 29 HA ASN 29 10.752 4.933 -4.245 209 1HB ASN 29 HB1 ASN 29 8.242 6.219 -5.377 210 2HB ASN 29 HB2 ASN 29 9.579 6.092 -6.494 211 1HD2 ASN 29 HD2 ASN 29 8.245 4.687 -7.634 212 2HD2 ASN 29 HD2 ASN 29 8.271 3.016 -7.276 213 H LEU 30 H LEU 30 11.123 7.527 -2.693 214 HA LEU 30 HA LEU 30 13.202 8.512 -4.513 215 1HB LEU 30 HB1 LEU 30 11.333 9.737 -5.314 216 2HB LEU 30 HB2 LEU 30 10.759 10.166 -3.706 217 HG LEU 30 HG LEU 30 13.556 11.093 -4.179 218 1HD1 LEU 30 HD1 LEU 30 11.622 11.606 -6.332 219 2HD1 LEU 30 HD1 LEU 30 12.352 13.047 -5.625 220 3HD1 LEU 30 HD1 LEU 30 13.385 11.746 -6.248 221 1HD2 LEU 30 HD2 LEU 30 12.715 13.084 -3.134 222 2HD2 LEU 30 HD2 LEU 30 11.023 12.689 -3.540 223 3HD2 LEU 30 HD2 LEU 30 11.863 11.788 -2.296 224 H ALA 31 H ALA 31 13.098 6.985 -2.039 225 HA ALA 31 HA ALA 31 15.001 8.515 -0.632 226 1HB ALA 31 HB1 ALA 31 13.207 8.441 1.537 227 2HB ALA 31 HB2 ALA 31 13.607 9.876 0.567 228 3HB ALA 31 HB3 ALA 31 12.165 8.905 0.204 229 HA PRO 32 HA PRO 32 15.717 4.502 0.908 230 1HB PRO 32 HB1 PRO 32 16.846 4.980 3.438 231 2HB PRO 32 HB2 PRO 32 17.674 5.123 1.865 232 1HG PRO 32 HG1 PRO 32 16.711 7.291 3.636 233 2HG PRO 32 HG2 PRO 32 17.976 7.348 2.369 234 1HD PRO 32 HD1 PRO 32 15.270 8.266 2.280 235 2HD PRO 32 HD2 PRO 32 16.449 8.217 0.941 236 H ARG 33 H ARG 33 14.339 3.012 1.606 237 HA ARG 33 HA ARG 33 12.170 3.746 3.387 238 1HB ARG 33 HB1 ARG 33 12.528 1.828 1.341 239 2HB ARG 33 HB2 ARG 33 12.509 0.848 2.792 240 1HG ARG 33 HG1 ARG 33 10.386 3.008 2.500 241 2HG ARG 33 HG2 ARG 33 10.279 1.587 1.474 242 1HD ARG 33 HD1 ARG 33 9.005 0.944 3.375 243 2HD ARG 33 HD2 ARG 33 10.541 0.166 3.635 244 HE ARG 33 HE ARG 33 11.035 1.587 5.404 245 1HH1 ARG 33 HH1 ARG 33 9.096 4.145 6.841 246 2HH1 ARG 33 HH1 ARG 33 10.462 3.095 7.025 247 1HH2 ARG 33 HH2 ARG 33 7.765 3.949 4.877 248 2HH2 ARG 33 HH2 ARG 33 8.211 2.755 3.697 249 H GLN 34 H GLN 34 15.326 2.343 3.697 250 HA GLN 34 HA GLN 34 14.757 1.711 6.582 251 1HB GLN 34 HB1 GLN 34 16.425 0.137 4.551 252 2HB GLN 34 HB2 GLN 34 16.466 -0.108 6.308 253 1HG GLN 34 HG1 GLN 34 13.888 -0.320 4.669 254 2HG GLN 34 HG2 GLN 34 14.929 -1.695 5.043 255 1HE2 GLN 34 1HE2 GLN 34 15.601 -1.833 7.439 256 2HE2 GLN 34 2HE2 GLN 34 14.309 -1.553 8.628 257 H ARG 35 H ARG 35 15.372 4.197 6.024 258 HA ARG 35 HA ARG 35 18.240 4.620 5.844 259 1HB ARG 35 HB1 ARG 35 16.183 6.270 5.468 260 2HB ARG 35 HB2 ARG 35 16.371 6.578 7.198 261 1HG ARG 35 HG1 ARG 35 18.791 7.104 6.816 262 2HG ARG 35 HG2 ARG 35 18.583 6.848 5.092 263 1HD ARG 35 HD1 ARG 35 17.774 8.937 4.804 264 2HD ARG 35 HD2 ARG 35 16.536 8.697 6.068 265 HE ARG 35 HE ARG 35 18.988 9.069 7.381 266 1HH1 ARG 35 HH1 ARG 35 18.888 12.589 7.656 267 2HH1 ARG 35 HH1 ARG 35 19.598 11.133 8.260 268 1HH2 ARG 35 HH2 ARG 35 17.270 12.467 5.899 269 2HH2 ARG 35 HH2 ARG 35 16.841 10.911 5.270 270 H TYR 36 H TYR 36 16.316 3.239 8.302 271 HA TYR 36 HA TYR 36 18.434 3.324 10.210 272 1HB TYR 36 HB1 TYR 36 16.488 5.488 10.179 273 2HB TYR 36 HB2 TYR 36 16.164 4.541 11.599 274 HD1 TYR 36 HD1 TYR 36 18.470 6.894 10.058 275 HD2 TYR 36 HD2 TYR 36 17.881 4.145 13.342 276 HE1 TYR 36 HE1 TYR 36 20.322 7.954 11.264 277 HE2 TYR 36 HE2 TYR 36 19.719 5.272 14.582 278 HH TYR 36 HH TYR 36 21.608 7.947 13.134 279 1HN NH2 37 HN1 NH2 37 18.142 1.064 10.057 280 2HN NH2 37 HN2 NH2 37 16.723 0.286 10.775 Start of MODEL 13 1 H TYR 1 H TYR 1 8.335 6.626 23.059 2 HA TYR 1 HA TYR 1 6.107 6.058 22.676 3 1HB TYR 1 HB1 TYR 1 6.928 8.736 22.079 4 2HB TYR 1 HB2 TYR 1 5.839 8.312 20.768 5 HD1 TYR 1 HD1 TYR 1 3.637 8.839 21.057 6 HD2 TYR 1 HD2 TYR 1 5.976 7.778 24.512 7 HE1 TYR 1 HE1 TYR 1 1.765 9.495 22.477 8 HE2 TYR 1 HE2 TYR 1 4.046 8.306 25.961 9 HH TYR 1 HH TYR 1 1.307 10.136 24.927 10 HA PRO 2 HA PRO 2 6.692 4.034 18.558 11 1HB PRO 2 HB1 PRO 2 5.351 1.665 19.219 12 2HB PRO 2 HB2 PRO 2 7.086 1.935 19.362 13 1HG PRO 2 HG1 PRO 2 5.028 1.790 21.480 14 2HG PRO 2 HG2 PRO 2 6.783 1.675 21.639 15 1HD PRO 2 HD1 PRO 2 5.088 3.903 22.243 16 2HD PRO 2 HD2 PRO 2 6.856 3.840 22.354 17 H SER 3 H SER 3 4.780 2.824 17.151 18 HA SER 3 HA SER 3 2.076 3.268 17.796 19 1HB SER 3 HB1 SER 3 1.598 5.027 16.023 20 2HB SER 3 HB2 SER 3 2.437 5.678 17.418 21 HG SER 3 HG SER 3 3.841 4.761 15.132 22 H LYS 4 H LYS 4 0.807 2.123 16.336 23 HA LYS 4 HA LYS 4 2.007 1.240 13.749 24 1HB LYS 4 HB1 LYS 4 1.256 -1.011 14.206 25 2HB LYS 4 HB2 LYS 4 2.628 -0.485 15.172 26 1HG LYS 4 HG1 LYS 4 1.504 -0.546 17.195 27 2HG LYS 4 HG2 LYS 4 -0.027 -0.079 16.497 28 1HD LYS 4 HD1 LYS 4 -0.381 -2.280 17.080 29 2HD LYS 4 HD2 LYS 4 -0.135 -2.330 15.326 30 1HE LYS 4 HE1 LYS 4 2.346 -2.889 15.849 31 2HE LYS 4 HE2 LYS 4 1.830 -3.029 17.531 32 1HZ LYS 4 HZ1 LYS 4 1.281 -4.808 15.246 33 2HZ LYS 4 HZ2 LYS 4 1.668 -5.213 16.782 34 3HZ LYS 4 HZ3 LYS 4 0.152 -4.715 16.456 35 HA PRO 5 HA PRO 5 -2.329 2.726 13.349 36 1HB PRO 5 HB1 PRO 5 -1.926 3.976 10.915 37 2HB PRO 5 HB2 PRO 5 -1.811 4.751 12.526 38 1HG PRO 5 HG1 PRO 5 0.389 3.980 10.673 39 2HG PRO 5 HG2 PRO 5 0.369 5.191 11.969 40 1HD PRO 5 HD1 PRO 5 1.458 2.561 11.998 41 2HD PRO 5 HD2 PRO 5 1.295 3.662 13.425 42 H ASP 6 H ASP 6 -3.906 2.169 11.692 43 HA ASP 6 HA ASP 6 -3.337 0.526 9.458 44 1HB ASP 6 HB1 ASP 6 -3.535 -0.932 12.088 45 2HB ASP 6 HB2 ASP 6 -4.654 -1.430 10.823 46 H ASN 7 H ASN 7 -5.686 0.699 12.066 47 HA ASN 7 HA ASN 7 -7.943 1.076 12.091 48 1HB ASN 7 HB1 ASN 7 -7.266 2.994 9.878 49 2HB ASN 7 HB2 ASN 7 -8.815 2.904 10.656 50 1HD2 ASN 7 HD2 ASN 7 -7.352 5.297 10.744 51 2HD2 ASN 7 HD2 ASN 7 -6.843 5.573 12.371 52 HA PRO 8 HA PRO 8 -8.685 -1.875 8.647 53 1HB PRO 8 HB1 PRO 8 -10.256 -3.626 10.083 54 2HB PRO 8 HB2 PRO 8 -8.478 -3.738 9.940 55 1HG PRO 8 HG1 PRO 8 -10.076 -2.878 12.301 56 2HG PRO 8 HG2 PRO 8 -8.417 -3.520 12.204 57 1HD PRO 8 HD1 PRO 8 -9.286 -0.804 12.488 58 2HD PRO 8 HD2 PRO 8 -7.592 -1.308 12.267 59 H GLY 9 H GLY 9 -10.937 -0.710 11.106 60 1HA GLY 9 HA1 GLY 9 -12.899 -0.140 8.891 61 2HA GLY 9 HA2 GLY 9 -13.323 -0.904 10.437 62 H GLU 10 H GLU 10 -12.015 2.122 9.061 63 HA GLU 10 HA GLU 10 -13.617 3.767 10.422 64 1HB GLU 10 HB1 GLU 10 -11.434 2.779 12.203 65 2HB GLU 10 HB2 GLU 10 -11.291 4.481 11.935 66 1HG GLU 10 HG1 GLU 10 -14.075 3.463 12.550 67 2HG GLU 10 HG2 GLU 10 -12.866 3.514 13.849 68 H ASP 11 H ASP 11 -12.823 5.973 10.283 69 HA ASP 11 HA ASP 11 -12.136 7.612 8.866 70 1HB ASP 11 HB1 ASP 11 -9.629 5.998 9.514 71 2HB ASP 11 HB2 ASP 11 -9.496 7.329 8.371 72 H ALA 12 H ALA 12 -10.696 8.016 6.754 73 HA ALA 12 HA ALA 12 -12.171 6.962 4.656 74 1HB ALA 12 HB1 ALA 12 -10.031 7.684 3.306 75 2HB ALA 12 HB2 ALA 12 -11.195 8.823 4.010 76 3HB ALA 12 HB3 ALA 12 -9.651 8.511 4.848 77 HA PRO 13 HA PRO 13 -10.107 2.931 4.856 78 1HB PRO 13 HB1 PRO 13 -12.013 1.499 3.341 79 2HB PRO 13 HB2 PRO 13 -12.062 1.800 5.085 80 1HG PRO 13 HG1 PRO 13 -13.651 3.062 2.915 81 2HG PRO 13 HG2 PRO 13 -13.983 2.940 4.639 82 1HD PRO 13 HD1 PRO 13 -12.939 5.196 3.174 83 2HD PRO 13 HD2 PRO 13 -13.223 5.057 4.920 84 H ALA 14 H ALA 14 -10.107 1.164 2.765 85 HA ALA 14 HA ALA 14 -8.327 2.567 0.876 86 1HB ALA 14 HB1 ALA 14 -7.624 0.420 0.253 87 2HB ALA 14 HB2 ALA 14 -7.982 0.184 1.979 88 3HB ALA 14 HB3 ALA 14 -9.156 -0.322 0.738 89 H GLU 15 H GLU 15 -11.603 2.517 1.112 90 HA GLU 15 HA GLU 15 -12.188 1.904 -1.688 91 1HB GLU 15 HB1 GLU 15 -13.690 2.108 0.871 92 2HB GLU 15 HB2 GLU 15 -14.436 3.051 -0.401 93 1HG GLU 15 HG1 GLU 15 -14.018 0.833 -1.836 94 2HG GLU 15 HG2 GLU 15 -13.934 0.078 -0.233 95 H ASP 16 H ASP 16 -10.384 4.174 -0.766 96 HA ASP 16 HA ASP 16 -11.139 6.060 -2.730 97 1HB ASP 16 HB1 ASP 16 -12.838 6.518 -0.674 98 2HB ASP 16 HB2 ASP 16 -11.447 7.344 0.006 99 H LEU 17 H LEU 17 -9.659 5.553 0.455 100 HA LEU 17 HA LEU 17 -7.561 7.449 0.052 101 1HB LEU 17 HB1 LEU 17 -8.236 6.514 2.310 102 2HB LEU 17 HB2 LEU 17 -7.646 4.940 1.811 103 HG LEU 17 HG LEU 17 -5.308 5.912 1.586 104 1HD1 LEU 17 HD1 LEU 17 -6.283 8.374 1.504 105 2HD1 LEU 17 HD1 LEU 17 -6.362 8.187 3.278 106 3HD1 LEU 17 HD1 LEU 17 -4.822 8.011 2.423 107 1HD2 LEU 17 HD2 LEU 17 -5.527 4.623 3.464 108 2HD2 LEU 17 HD2 LEU 17 -5.244 6.173 4.246 109 3HD2 LEU 17 HD2 LEU 17 -6.905 5.535 4.068 110 H ALA 18 H ALA 18 -8.082 4.255 -1.218 111 HA ALA 18 HA ALA 18 -5.441 3.290 -1.735 112 1HB ALA 18 HB1 ALA 18 -8.115 2.682 -2.556 113 2HB ALA 18 HB2 ALA 18 -7.204 2.906 -4.034 114 3HB ALA 18 HB3 ALA 18 -6.644 1.722 -2.834 115 H ARG 19 H ARG 19 -7.316 5.963 -3.133 116 HA ARG 19 HA ARG 19 -5.518 6.254 -5.375 117 1HB ARG 19 HB1 ARG 19 -7.987 7.376 -4.765 118 2HB ARG 19 HB2 ARG 19 -6.918 8.651 -4.275 119 1HG ARG 19 HG1 ARG 19 -5.795 7.948 -6.713 120 2HG ARG 19 HG2 ARG 19 -7.474 7.517 -6.966 121 1HD ARG 19 HD1 ARG 19 -7.940 9.667 -7.397 122 2HD ARG 19 HD2 ARG 19 -7.559 10.086 -5.774 123 HE ARG 19 HE ARG 19 -5.958 10.472 -8.180 124 1HH1 ARG 19 HH1 ARG 19 -3.192 12.019 -6.598 125 2HH1 ARG 19 HH1 ARG 19 -3.921 11.605 -8.095 126 1HH2 ARG 19 HH2 ARG 19 -4.208 11.167 -4.587 127 2HH2 ARG 19 HH2 ARG 19 -5.733 10.361 -4.703 128 H TYR 20 H TYR 20 -5.918 8.142 -2.324 129 HA TYR 20 HA TYR 20 -3.383 9.518 -2.822 130 1HB TYR 20 HB1 TYR 20 -5.359 10.312 -1.312 131 2HB TYR 20 HB2 TYR 20 -4.897 8.977 -0.206 132 HD1 TYR 20 HD1 TYR 20 -3.838 9.702 1.710 133 HD2 TYR 20 HD2 TYR 20 -2.894 11.669 -2.039 134 HE1 TYR 20 HE1 TYR 20 -2.607 11.441 2.923 135 HE2 TYR 20 HE2 TYR 20 -1.590 13.354 -0.791 136 HH TYR 20 HH TYR 20 -0.953 13.046 2.648 137 H TYR 21 H TYR 21 -4.032 6.487 -1.663 138 HA TYR 21 HA TYR 21 -1.857 5.912 0.009 139 1HB TYR 21 HB1 TYR 21 -3.856 4.520 -0.401 140 2HB TYR 21 HB2 TYR 21 -3.159 4.019 -1.967 141 HD1 TYR 21 HD1 TYR 21 -0.759 3.034 -1.880 142 HD2 TYR 21 HD2 TYR 21 -3.320 3.342 1.558 143 HE1 TYR 21 HE1 TYR 21 0.497 1.244 -0.807 144 HE2 TYR 21 HE2 TYR 21 -2.196 1.399 2.567 145 HH TYR 21 HH TYR 21 -0.022 -0.635 0.933 146 H SER 22 H SER 22 -2.208 5.754 -3.563 147 HA SER 22 HA SER 22 0.355 4.641 -3.969 148 1HB SER 22 HB1 SER 22 -1.812 5.319 -5.583 149 2HB SER 22 HB2 SER 22 -0.505 6.334 -6.215 150 HG SER 22 HG SER 22 0.401 4.634 -6.970 151 H ALA 23 H ALA 23 -0.599 7.773 -3.007 152 HA ALA 23 HA ALA 23 1.450 9.345 -4.241 153 1HB ALA 23 HB1 ALA 23 0.409 11.089 -3.310 154 2HB ALA 23 HB2 ALA 23 -0.887 9.951 -2.939 155 3HB ALA 23 HB3 ALA 23 0.320 10.354 -1.695 156 H LEU 24 H LEU 24 0.978 7.914 -1.061 157 HA LEU 24 HA LEU 24 3.425 8.748 0.093 158 1HB LEU 24 HB1 LEU 24 1.883 6.200 0.576 159 2HB LEU 24 HB2 LEU 24 3.129 6.863 1.611 160 HG LEU 24 HG LEU 24 0.829 8.726 1.063 161 1HD1 LEU 24 HD1 LEU 24 -0.348 7.448 3.074 162 2HD1 LEU 24 HD1 LEU 24 -0.649 7.020 1.385 163 3HD1 LEU 24 HD1 LEU 24 0.450 6.034 2.371 164 1HD2 LEU 24 HD2 LEU 24 2.275 7.878 3.604 165 2HD2 LEU 24 HD2 LEU 24 2.742 9.251 2.572 166 3HD2 LEU 24 HD2 LEU 24 1.162 9.244 3.390 167 H ARG 25 H ARG 25 2.697 6.349 -2.365 168 HA ARG 25 HA ARG 25 5.114 4.780 -2.149 169 1HB ARG 25 HB1 ARG 25 2.799 4.517 -3.582 170 2HB ARG 25 HB2 ARG 25 3.902 5.127 -4.837 171 1HG ARG 25 HG1 ARG 25 5.520 3.343 -4.207 172 2HG ARG 25 HG2 ARG 25 4.358 2.763 -3.004 173 1HD ARG 25 HD1 ARG 25 2.958 3.025 -5.554 174 2HD ARG 25 HD2 ARG 25 4.484 2.217 -5.853 175 HE ARG 25 HE ARG 25 3.797 0.366 -4.667 176 1HH1 ARG 25 HH1 ARG 25 0.783 -0.232 -2.935 177 2HH1 ARG 25 HH1 ARG 25 2.241 -0.949 -3.516 178 1HH2 ARG 25 HH2 ARG 25 0.403 2.087 -3.275 179 2HH2 ARG 25 HH2 ARG 25 1.584 3.010 -4.115 180 H HIS 26 H HIS 26 4.189 7.741 -4.000 181 HA HIS 26 HA HIS 26 6.520 7.900 -5.631 182 1HB HIS 26 HB1 HIS 26 4.536 9.262 -6.039 183 2HB HIS 26 HB2 HIS 26 4.733 10.071 -4.483 184 HD1 HIS 26 HD1 HIS 26 5.371 12.480 -5.015 185 HD2 HIS 26 HD2 HIS 26 7.423 9.596 -7.295 186 HE1 HIS 26 HE1 HIS 26 7.068 13.749 -6.427 187 H TYR 27 H TYR 27 5.857 9.038 -2.285 188 HA TYR 27 HA TYR 27 8.373 10.382 -1.902 189 1HB TYR 27 HB1 TYR 27 6.082 9.322 -0.212 190 2HB TYR 27 HB2 TYR 27 7.606 9.620 0.552 191 HD1 TYR 27 HD1 TYR 27 7.706 11.650 1.656 192 HD2 TYR 27 HD2 TYR 27 5.467 11.413 -2.018 193 HE1 TYR 27 HE1 TYR 27 7.105 14.010 1.883 194 HE2 TYR 27 HE2 TYR 27 4.914 13.806 -1.842 195 HH TYR 27 HH TYR 27 4.806 15.608 -0.181 196 H ILE 28 H ILE 28 7.212 7.030 -1.353 197 HA ILE 28 HA ILE 28 9.729 6.218 -0.091 198 HB ILE 28 HB ILE 28 7.444 4.555 -1.105 199 1HG1 ILE 28 1HG1 ILE 28 7.910 5.292 1.799 200 2HG1 ILE 28 2HG1 ILE 28 7.049 6.385 0.749 201 1HG2 ILE 28 1HG2 ILE 28 8.645 2.739 -0.477 202 2HG2 ILE 28 2HG2 ILE 28 9.999 3.772 0.070 203 3HG2 ILE 28 3HG2 ILE 28 8.699 3.350 1.180 204 1HD1 ILE 28 HD1 ILE 28 6.208 3.556 1.324 205 2HD1 ILE 28 HD1 ILE 28 5.430 5.106 1.812 206 3HD1 ILE 28 HD1 ILE 28 5.442 4.615 0.123 207 H ASN 29 H ASN 29 8.690 6.798 -3.278 208 HA ASN 29 HA ASN 29 10.711 4.980 -4.493 209 1HB ASN 29 HB1 ASN 29 8.067 6.129 -5.369 210 2HB ASN 29 HB2 ASN 29 9.337 6.098 -6.574 211 1HD2 ASN 29 HD2 ASN 29 9.688 4.317 -7.691 212 2HD2 ASN 29 HD2 ASN 29 9.109 2.723 -7.268 213 H LEU 30 H LEU 30 10.914 7.812 -3.005 214 HA LEU 30 HA LEU 30 12.929 8.762 -4.883 215 1HB LEU 30 HB1 LEU 30 10.556 9.709 -5.469 216 2HB LEU 30 HB2 LEU 30 10.750 10.701 -4.054 217 HG LEU 30 HG LEU 30 12.776 10.552 -6.332 218 1HD1 LEU 30 HD1 LEU 30 10.404 12.406 -6.036 219 2HD1 LEU 30 HD1 LEU 30 11.743 12.644 -7.188 220 3HD1 LEU 30 HD1 LEU 30 10.700 11.214 -7.328 221 1HD2 LEU 30 HD2 LEU 30 13.870 11.626 -4.549 222 2HD2 LEU 30 HD2 LEU 30 13.213 12.991 -5.457 223 3HD2 LEU 30 HD2 LEU 30 12.382 12.430 -3.990 224 H ALA 31 H ALA 31 13.101 7.457 -2.366 225 HA ALA 31 HA ALA 31 14.674 9.384 -1.049 226 1HB ALA 31 HB1 ALA 31 12.575 10.354 -0.171 227 2HB ALA 31 HB2 ALA 31 12.001 8.736 0.273 228 3HB ALA 31 HB3 ALA 31 13.337 9.480 1.149 229 HA PRO 32 HA PRO 32 16.250 5.574 0.389 230 1HB PRO 32 HB1 PRO 32 17.575 6.301 2.692 231 2HB PRO 32 HB2 PRO 32 18.199 6.527 1.036 232 1HG PRO 32 HG1 PRO 32 17.132 8.622 2.888 233 2HG PRO 32 HG2 PRO 32 18.193 8.783 1.474 234 1HD PRO 32 HD1 PRO 32 15.415 9.289 1.683 235 2HD PRO 32 HD2 PRO 32 16.411 9.321 0.201 236 H ARG 33 H ARG 33 15.141 3.970 1.305 237 HA ARG 33 HA ARG 33 12.949 4.137 2.892 238 1HB ARG 33 HB1 ARG 33 14.367 2.045 1.824 239 2HB ARG 33 HB2 ARG 33 14.698 1.759 3.530 240 1HG ARG 33 HG1 ARG 33 12.461 1.433 4.093 241 2HG ARG 33 HG2 ARG 33 11.845 2.259 2.664 242 1HD ARG 33 HD1 ARG 33 13.586 -0.110 2.133 243 2HD ARG 33 HD2 ARG 33 12.016 -0.454 2.873 244 HE ARG 33 HE ARG 33 11.246 1.226 0.919 245 1HH1 ARG 33 HH1 ARG 33 11.310 -0.735 -2.005 246 2HH1 ARG 33 HH1 ARG 33 10.661 0.678 -1.255 247 1HH2 ARG 33 HH2 ARG 33 12.866 -2.105 -0.782 248 2HH2 ARG 33 HH2 ARG 33 13.263 -1.654 0.840 249 H GLN 34 H GLN 34 16.211 3.488 4.153 250 HA GLN 34 HA GLN 34 15.391 4.716 6.760 251 1HB GLN 34 HB1 GLN 34 17.113 2.247 6.394 252 2HB GLN 34 HB2 GLN 34 16.707 3.010 7.914 253 1HG GLN 34 HG1 GLN 34 14.580 2.239 8.030 254 2HG GLN 34 HG2 GLN 34 14.312 2.216 6.297 255 1HE2 GLN 34 1HE2 GLN 34 16.347 0.737 5.259 256 2HE2 GLN 34 2HE2 GLN 34 16.225 -0.892 5.897 257 H ARG 35 H ARG 35 16.484 6.284 4.892 258 HA ARG 35 HA ARG 35 18.369 7.535 4.320 259 1HB ARG 35 HB1 ARG 35 17.839 7.771 7.060 260 2HB ARG 35 HB2 ARG 35 19.580 7.452 7.014 261 1HG ARG 35 HG1 ARG 35 19.352 9.805 6.827 262 2HG ARG 35 HG2 ARG 35 19.735 9.244 5.211 263 1HD ARG 35 HD1 ARG 35 17.929 10.382 4.521 264 2HD ARG 35 HD2 ARG 35 16.930 9.094 5.229 265 HE ARG 35 HE ARG 35 17.370 10.672 7.384 266 1HH1 ARG 35 HH1 ARG 35 15.227 13.383 6.860 267 2HH1 ARG 35 HH1 ARG 35 16.147 12.489 8.053 268 1HH2 ARG 35 HH2 ARG 35 15.220 12.751 4.610 269 2HH2 ARG 35 HH2 ARG 35 16.204 11.413 4.115 270 H TYR 36 H TYR 36 18.740 4.778 3.669 271 HA TYR 36 HA TYR 36 21.551 4.603 3.354 272 1HB TYR 36 HB1 TYR 36 20.890 4.063 6.022 273 2HB TYR 36 HB2 TYR 36 20.709 2.471 5.302 274 HD1 TYR 36 HD1 TYR 36 22.609 1.142 5.498 275 HD2 TYR 36 HD2 TYR 36 23.112 5.407 5.115 276 HE1 TYR 36 HE1 TYR 36 25.048 0.878 5.716 277 HE2 TYR 36 HE2 TYR 36 25.537 5.149 5.336 278 HH TYR 36 HH TYR 36 27.153 2.300 4.910 279 1HN NH2 37 HN1 NH2 37 18.845 2.473 4.204 280 2HN NH2 37 HN2 NH2 37 18.920 1.554 2.708 Start of MODEL 14 1 H TYR 1 H TYR 1 3.862 -7.183 -10.294 2 HA TYR 1 HA TYR 1 3.586 -5.571 -8.615 3 1HB TYR 1 HB1 TYR 1 5.531 -4.701 -9.074 4 2HB TYR 1 HB2 TYR 1 5.342 -4.659 -10.807 5 HD1 TYR 1 HD1 TYR 1 3.756 -2.721 -7.941 6 HD2 TYR 1 HD2 TYR 1 5.557 -2.537 -11.852 7 HE1 TYR 1 HE1 TYR 1 3.472 -0.299 -7.949 8 HE2 TYR 1 HE2 TYR 1 5.077 -0.113 -11.921 9 HH TYR 1 HH TYR 1 4.383 1.648 -10.866 10 HA PRO 2 HA PRO 2 1.023 -1.993 -10.201 11 1HB PRO 2 HB1 PRO 2 0.202 -1.962 -12.863 12 2HB PRO 2 HB2 PRO 2 1.609 -1.080 -12.223 13 1HG PRO 2 HG1 PRO 2 1.426 -3.516 -13.927 14 2HG PRO 2 HG2 PRO 2 2.825 -2.468 -13.652 15 1HD PRO 2 HD1 PRO 2 2.172 -5.014 -12.556 16 2HD PRO 2 HD2 PRO 2 3.603 -3.975 -12.200 17 H SER 3 H SER 3 -1.483 -1.719 -10.415 18 HA SER 3 HA SER 3 -2.905 -4.344 -10.697 19 1HB SER 3 HB1 SER 3 -3.144 -2.230 -8.521 20 2HB SER 3 HB2 SER 3 -4.408 -3.391 -8.906 21 HG SER 3 HG SER 3 -3.322 -4.571 -7.543 22 H LYS 4 H LYS 4 -4.729 -4.254 -11.704 23 HA LYS 4 HA LYS 4 -5.094 -2.293 -13.617 24 1HB LYS 4 HB1 LYS 4 -7.384 -3.318 -13.868 25 2HB LYS 4 HB2 LYS 4 -6.030 -4.437 -13.919 26 1HG LYS 4 HG1 LYS 4 -6.821 -4.602 -11.193 27 2HG LYS 4 HG2 LYS 4 -8.257 -3.988 -11.970 28 1HD LYS 4 HD1 LYS 4 -8.663 -6.230 -12.155 29 2HD LYS 4 HD2 LYS 4 -7.877 -5.952 -13.710 30 1HE LYS 4 HE1 LYS 4 -5.614 -6.499 -12.548 31 2HE LYS 4 HE2 LYS 4 -6.581 -7.007 -11.144 32 1HZ LYS 4 HZ1 LYS 4 -7.501 -8.663 -12.297 33 2HZ LYS 4 HZ2 LYS 4 -6.964 -8.209 -13.816 34 3HZ LYS 4 HZ3 LYS 4 -5.898 -8.751 -12.679 35 HA PRO 5 HA PRO 5 -7.136 0.903 -11.373 36 1HB PRO 5 HB1 PRO 5 -8.813 2.039 -13.300 37 2HB PRO 5 HB2 PRO 5 -7.059 2.312 -13.252 38 1HG PRO 5 HG1 PRO 5 -8.557 0.647 -15.177 39 2HG PRO 5 HG2 PRO 5 -6.897 1.305 -15.291 40 1HD PRO 5 HD1 PRO 5 -7.616 -1.307 -14.676 41 2HD PRO 5 HD2 PRO 5 -5.977 -0.536 -14.640 42 H ASP 6 H ASP 6 -8.983 -1.648 -12.744 43 HA ASP 6 HA ASP 6 -11.643 -0.992 -12.137 44 1HB ASP 6 HB1 ASP 6 -10.875 -2.996 -13.507 45 2HB ASP 6 HB2 ASP 6 -10.330 -3.737 -11.958 46 H ASN 7 H ASN 7 -12.690 -1.009 -10.282 47 HA ASN 7 HA ASN 7 -12.634 -2.088 -7.828 48 1HB ASN 7 HB1 ASN 7 -10.112 -0.411 -8.143 49 2HB ASN 7 HB2 ASN 7 -11.089 -0.119 -6.662 50 1HD2 ASN 7 HD2 ASN 7 -8.789 -2.203 -8.066 51 2HD2 ASN 7 HD2 ASN 7 -8.747 -3.307 -6.698 52 HA PRO 8 HA PRO 8 -14.112 2.320 -7.097 53 1HB PRO 8 HB1 PRO 8 -13.738 4.307 -9.030 54 2HB PRO 8 HB2 PRO 8 -12.749 3.985 -7.567 55 1HG PRO 8 HG1 PRO 8 -12.260 3.269 -10.464 56 2HG PRO 8 HG2 PRO 8 -11.063 3.568 -9.161 57 1HD PRO 8 HD1 PRO 8 -11.985 1.148 -10.204 58 2HD PRO 8 HD2 PRO 8 -10.930 1.417 -8.756 59 H GLY 9 H GLY 9 -16.017 3.717 -8.043 60 1HA GLY 9 HA1 GLY 9 -17.423 4.040 -10.041 61 2HA GLY 9 HA2 GLY 9 -17.356 2.318 -10.340 62 H GLU 10 H GLU 10 -17.618 1.353 -7.667 63 HA GLU 10 HA GLU 10 -20.396 1.218 -7.325 64 1HB GLU 10 HB1 GLU 10 -18.315 -0.109 -6.125 65 2HB GLU 10 HB2 GLU 10 -18.652 1.028 -4.856 66 1HG GLU 10 HG1 GLU 10 -20.356 -0.298 -4.179 67 2HG GLU 10 HG2 GLU 10 -21.221 -0.035 -5.687 68 H ASP 11 H ASP 11 -21.619 2.032 -5.282 69 HA ASP 11 HA ASP 11 -22.091 4.716 -5.167 70 1HB ASP 11 HB1 ASP 11 -22.390 2.549 -3.075 71 2HB ASP 11 HB2 ASP 11 -22.458 4.222 -2.544 72 H ALA 12 H ALA 12 -19.750 3.060 -3.226 73 HA ALA 12 HA ALA 12 -17.892 5.111 -3.331 74 1HB ALA 12 HB1 ALA 12 -18.713 4.879 -0.434 75 2HB ALA 12 HB2 ALA 12 -17.937 6.216 -1.296 76 3HB ALA 12 HB3 ALA 12 -19.675 5.937 -1.491 77 HA PRO 13 HA PRO 13 -16.247 0.991 -2.007 78 1HB PRO 13 HB1 PRO 13 -13.956 0.948 -3.573 79 2HB PRO 13 HB2 PRO 13 -15.562 0.360 -4.029 80 1HG PRO 13 HG1 PRO 13 -14.214 2.827 -4.933 81 2HG PRO 13 HG2 PRO 13 -15.572 1.898 -5.631 82 1HD PRO 13 HD1 PRO 13 -15.709 4.341 -4.145 83 2HD PRO 13 HD2 PRO 13 -17.031 3.344 -4.831 84 H ALA 14 H ALA 14 -15.437 3.975 -1.308 85 HA ALA 14 HA ALA 14 -14.064 5.045 0.129 86 1HB ALA 14 HB1 ALA 14 -13.009 2.468 1.263 87 2HB ALA 14 HB2 ALA 14 -12.981 4.066 1.960 88 3HB ALA 14 HB3 ALA 14 -14.526 3.236 1.800 89 H GLU 15 H GLU 15 -13.288 4.968 -2.391 90 HA GLU 15 HA GLU 15 -10.509 4.087 -2.357 91 1HB GLU 15 HB1 GLU 15 -12.382 4.621 -4.445 92 2HB GLU 15 HB2 GLU 15 -10.894 5.513 -4.639 93 1HG GLU 15 HG1 GLU 15 -9.936 2.926 -4.017 94 2HG GLU 15 HG2 GLU 15 -11.400 2.581 -4.873 95 H ASP 16 H ASP 16 -11.727 6.478 -0.704 96 HA ASP 16 HA ASP 16 -10.591 8.823 -1.654 97 1HB ASP 16 HB1 ASP 16 -11.867 7.948 0.885 98 2HB ASP 16 HB2 ASP 16 -10.439 8.933 1.266 99 H LEU 17 H LEU 17 -9.371 7.011 0.977 100 HA LEU 17 HA LEU 17 -6.708 8.197 0.791 101 1HB LEU 17 HB1 LEU 17 -5.914 6.809 2.572 102 2HB LEU 17 HB2 LEU 17 -7.442 7.587 2.938 103 HG LEU 17 HG LEU 17 -8.612 5.549 2.249 104 1HD1 LEU 17 HD1 LEU 17 -6.932 3.359 2.785 105 2HD1 LEU 17 HD1 LEU 17 -7.628 3.858 1.269 106 3HD1 LEU 17 HD1 LEU 17 -6.000 4.402 1.696 107 1HD2 LEU 17 HD2 LEU 17 -7.066 4.637 4.681 108 2HD2 LEU 17 HD2 LEU 17 -7.753 6.253 4.761 109 3HD2 LEU 17 HD2 LEU 17 -8.789 4.878 4.421 110 H ALA 18 H ALA 18 -8.295 5.681 -0.950 111 HA ALA 18 HA ALA 18 -6.093 3.876 -1.454 112 1HB ALA 18 HB1 ALA 18 -8.466 3.308 -1.883 113 2HB ALA 18 HB2 ALA 18 -8.445 4.456 -3.244 114 3HB ALA 18 HB3 ALA 18 -7.431 3.042 -3.307 115 H ARG 19 H ARG 19 -7.426 6.827 -3.043 116 HA ARG 19 HA ARG 19 -5.445 6.730 -5.196 117 1HB ARG 19 HB1 ARG 19 -7.368 8.768 -4.254 118 2HB ARG 19 HB2 ARG 19 -5.971 9.355 -5.182 119 1HG ARG 19 HG1 ARG 19 -7.720 7.052 -6.256 120 2HG ARG 19 HG2 ARG 19 -8.094 8.762 -6.476 121 1HD ARG 19 HD1 ARG 19 -5.884 9.179 -7.467 122 2HD ARG 19 HD2 ARG 19 -5.599 7.400 -7.353 123 HE ARG 19 HE ARG 19 -8.110 8.085 -8.558 124 1HH1 ARG 19 HH1 ARG 19 -6.953 7.185 -11.770 125 2HH1 ARG 19 HH1 ARG 19 -8.338 7.620 -10.817 126 1HH2 ARG 19 HH2 ARG 19 -4.748 7.229 -10.757 127 2HH2 ARG 19 HH2 ARG 19 -4.674 7.669 -9.073 128 H TYR 20 H TYR 20 -5.640 8.566 -2.180 129 HA TYR 20 HA TYR 20 -3.024 9.866 -2.361 130 1HB TYR 20 HB1 TYR 20 -4.690 10.650 -0.871 131 2HB TYR 20 HB2 TYR 20 -4.982 9.075 -0.166 132 HD1 TYR 20 HD1 TYR 20 -3.818 8.299 1.831 133 HD2 TYR 20 HD2 TYR 20 -2.607 11.935 -0.223 134 HE1 TYR 20 HE1 TYR 20 -2.380 8.929 3.708 135 HE2 TYR 20 HE2 TYR 20 -0.823 12.198 1.396 136 HH TYR 20 HH TYR 20 0.458 10.937 3.219 137 H TYR 21 H TYR 21 -3.957 6.689 -1.634 138 HA TYR 21 HA TYR 21 -1.855 5.706 -0.156 139 1HB TYR 21 HB1 TYR 21 -3.964 4.595 -1.211 140 2HB TYR 21 HB2 TYR 21 -2.822 3.975 -2.422 141 HD1 TYR 21 HD1 TYR 21 -4.503 3.315 0.499 142 HD2 TYR 21 HD2 TYR 21 -0.535 3.067 -1.137 143 HE1 TYR 21 HE1 TYR 21 -4.014 1.605 2.099 144 HE2 TYR 21 HE2 TYR 21 0.033 1.328 0.478 145 HH TYR 21 HH TYR 21 -2.353 0.126 2.906 146 H SER 22 H SER 22 -2.065 6.056 -3.590 147 HA SER 22 HA SER 22 0.460 4.887 -4.304 148 1HB SER 22 HB1 SER 22 -1.742 6.113 -5.693 149 2HB SER 22 HB2 SER 22 -0.276 6.907 -6.226 150 HG SER 22 HG SER 22 -0.554 4.051 -6.194 151 H ALA 23 H ALA 23 -0.426 8.000 -3.053 152 HA ALA 23 HA ALA 23 1.786 9.488 -4.096 153 1HB ALA 23 HB1 ALA 23 0.673 10.331 -1.471 154 2HB ALA 23 HB2 ALA 23 0.763 11.180 -3.004 155 3HB ALA 23 HB3 ALA 23 -0.573 10.066 -2.668 156 H LEU 24 H LEU 24 1.089 8.044 -0.901 157 HA LEU 24 HA LEU 24 3.617 8.459 0.353 158 1HB LEU 24 HB1 LEU 24 1.840 6.012 0.619 159 2HB LEU 24 HB2 LEU 24 3.122 6.456 1.716 160 HG LEU 24 HG LEU 24 1.192 8.663 1.322 161 1HD1 LEU 24 HD1 LEU 24 -0.615 7.560 2.633 162 2HD1 LEU 24 HD1 LEU 24 -0.365 6.893 1.005 163 3HD1 LEU 24 HD1 LEU 24 0.221 6.016 2.439 164 1HD2 LEU 24 HD2 LEU 24 1.498 7.457 3.997 165 2HD2 LEU 24 HD2 LEU 24 2.999 8.139 3.311 166 3HD2 LEU 24 HD2 LEU 24 1.551 9.136 3.502 167 H ARG 25 H ARG 25 2.583 6.209 -2.151 168 HA ARG 25 HA ARG 25 5.004 4.568 -2.085 169 1HB ARG 25 HB1 ARG 25 2.610 4.628 -3.566 170 2HB ARG 25 HB2 ARG 25 3.928 4.976 -4.724 171 1HG ARG 25 HG1 ARG 25 5.111 2.979 -3.984 172 2HG ARG 25 HG2 ARG 25 3.820 2.703 -2.779 173 1HD ARG 25 HD1 ARG 25 3.224 1.327 -4.677 174 2HD ARG 25 HD2 ARG 25 2.091 2.680 -4.572 175 HE ARG 25 HE ARG 25 4.140 1.943 -6.539 176 1HH1 ARG 25 HH1 ARG 25 3.422 4.586 -8.749 177 2HH1 ARG 25 HH1 ARG 25 4.251 3.068 -8.567 178 1HH2 ARG 25 HH2 ARG 25 1.957 5.336 -7.164 179 2HH2 ARG 25 HH2 ARG 25 1.902 4.458 -5.664 180 H HIS 26 H HIS 26 4.043 7.406 -4.143 181 HA HIS 26 HA HIS 26 6.487 7.495 -5.582 182 1HB HIS 26 HB1 HIS 26 4.401 8.786 -6.145 183 2HB HIS 26 HB2 HIS 26 4.877 9.967 -4.919 184 HD1 HIS 26 HD1 HIS 26 7.275 8.197 -7.380 185 HD2 HIS 26 HD2 HIS 26 5.423 11.897 -6.728 186 HE1 HIS 26 HE1 HIS 26 8.388 9.775 -8.955 187 H TYR 27 H TYR 27 5.519 9.037 -2.546 188 HA TYR 27 HA TYR 27 7.857 10.585 -1.924 189 1HB TYR 27 HB1 TYR 27 5.907 10.877 -0.610 190 2HB TYR 27 HB2 TYR 27 5.707 9.160 -0.346 191 HD1 TYR 27 HD1 TYR 27 5.979 8.470 1.877 192 HD2 TYR 27 HD2 TYR 27 8.553 11.542 0.269 193 HE1 TYR 27 HE1 TYR 27 7.295 8.378 3.893 194 HE2 TYR 27 HE2 TYR 27 9.724 11.667 2.396 195 HH TYR 27 HH TYR 27 9.499 11.142 4.612 196 H ILE 28 H ILE 28 7.238 7.061 -1.465 197 HA ILE 28 HA ILE 28 9.894 6.666 -0.150 198 HB ILE 28 HB ILE 28 7.722 4.738 -0.862 199 1HG1 ILE 28 1HG1 ILE 28 8.216 5.940 1.904 200 2HG1 ILE 28 2HG1 ILE 28 7.123 6.739 0.824 201 1HG2 ILE 28 1HG2 ILE 28 9.988 4.634 1.188 202 2HG2 ILE 28 2HG2 ILE 28 8.766 3.375 1.006 203 3HG2 ILE 28 3HG2 ILE 28 9.922 3.705 -0.320 204 1HD1 ILE 28 HD1 ILE 28 6.144 4.213 0.551 205 2HD1 ILE 28 HD1 ILE 28 6.830 4.218 2.211 206 3HD1 ILE 28 HD1 ILE 28 5.592 5.403 1.740 207 H ASN 29 H ASN 29 8.520 6.661 -3.270 208 HA ASN 29 HA ASN 29 10.467 4.843 -4.543 209 1HB ASN 29 HB1 ASN 29 7.810 5.968 -5.081 210 2HB ASN 29 HB2 ASN 29 8.920 6.545 -6.330 211 1HD2 ASN 29 HD2 ASN 29 8.230 3.574 -4.442 212 2HD2 ASN 29 HD2 ASN 29 8.441 2.525 -5.810 213 H LEU 30 H LEU 30 10.385 8.061 -3.545 214 HA LEU 30 HA LEU 30 12.000 9.155 -5.672 215 1HB LEU 30 HB1 LEU 30 10.878 10.054 -3.054 216 2HB LEU 30 HB2 LEU 30 12.475 10.664 -3.403 217 HG LEU 30 HG LEU 30 11.642 11.347 -5.706 218 1HD1 LEU 30 HD1 LEU 30 9.526 9.944 -5.693 219 2HD1 LEU 30 HD1 LEU 30 8.913 10.981 -4.400 220 3HD1 LEU 30 HD1 LEU 30 9.226 11.668 -6.014 221 1HD2 LEU 30 HD2 LEU 30 12.011 12.993 -3.967 222 2HD2 LEU 30 HD2 LEU 30 10.469 13.371 -4.766 223 3HD2 LEU 30 HD2 LEU 30 10.482 12.571 -3.175 224 H ALA 31 H ALA 31 12.585 6.708 -3.405 225 HA ALA 31 HA ALA 31 15.040 7.152 -2.287 226 1HB ALA 31 HB1 ALA 31 13.730 4.676 -3.426 227 2HB ALA 31 HB2 ALA 31 15.389 4.596 -2.825 228 3HB ALA 31 HB3 ALA 31 14.095 5.142 -1.750 229 HA PRO 32 HA PRO 32 17.856 7.763 -5.663 230 1HB PRO 32 HB1 PRO 32 20.293 6.946 -4.457 231 2HB PRO 32 HB2 PRO 32 19.409 8.477 -4.152 232 1HG PRO 32 HG1 PRO 32 19.608 6.068 -2.419 233 2HG PRO 32 HG2 PRO 32 19.351 7.794 -2.037 234 1HD PRO 32 HD1 PRO 32 17.393 5.762 -2.214 235 2HD PRO 32 HD2 PRO 32 17.156 7.533 -2.009 236 H ARG 33 H ARG 33 16.471 5.742 -6.504 237 HA ARG 33 HA ARG 33 16.299 3.768 -7.627 238 1HB ARG 33 HB1 ARG 33 17.921 4.631 -9.061 239 2HB ARG 33 HB2 ARG 33 19.235 4.351 -7.967 240 1HG ARG 33 HG1 ARG 33 17.839 1.795 -8.670 241 2HG ARG 33 HG2 ARG 33 18.533 2.670 -10.025 242 1HD ARG 33 HD1 ARG 33 20.137 2.295 -7.459 243 2HD ARG 33 HD2 ARG 33 20.133 1.074 -8.769 244 HE ARG 33 HE ARG 33 20.649 3.315 -10.123 245 1HH1 ARG 33 HH1 ARG 33 24.110 3.677 -9.659 246 2HH1 ARG 33 HH1 ARG 33 22.722 3.996 -10.672 247 1HH2 ARG 33 HH2 ARG 33 23.664 2.561 -7.500 248 2HH2 ARG 33 HH2 ARG 33 22.068 1.953 -7.286 249 H GLN 34 H GLN 34 15.522 2.170 -6.370 250 HA GLN 34 HA GLN 34 17.546 0.313 -5.409 251 1HB GLN 34 HB1 GLN 34 17.063 2.266 -3.621 252 2HB GLN 34 HB2 GLN 34 15.651 1.281 -3.294 253 1HG GLN 34 HG1 GLN 34 18.454 -0.017 -3.462 254 2HG GLN 34 HG2 GLN 34 17.970 0.951 -2.081 255 1HE2 GLN 34 1HE2 GLN 34 17.029 -1.978 -3.868 256 2HE2 GLN 34 2HE2 GLN 34 15.995 -2.539 -2.545 257 H ARG 35 H ARG 35 16.335 -0.263 -7.402 258 HA ARG 35 HA ARG 35 14.035 -1.966 -6.489 259 1HB ARG 35 HB1 ARG 35 14.270 -0.158 -8.720 260 2HB ARG 35 HB2 ARG 35 14.259 -1.799 -9.338 261 1HG ARG 35 HG1 ARG 35 12.176 -1.748 -9.211 262 2HG ARG 35 HG2 ARG 35 12.206 -2.083 -7.503 263 1HD ARG 35 HD1 ARG 35 11.651 0.072 -6.876 264 2HD ARG 35 HD2 ARG 35 12.354 0.875 -8.307 265 HE ARG 35 HE ARG 35 9.714 0.296 -8.037 266 1HH1 ARG 35 HH1 ARG 35 9.057 0.713 -11.460 267 2HH1 ARG 35 HH1 ARG 35 8.393 0.542 -9.872 268 1HH2 ARG 35 HH2 ARG 35 11.446 0.482 -11.718 269 2HH2 ARG 35 HH2 ARG 35 12.392 0.373 -10.275 270 H TYR 36 H TYR 36 17.204 -2.153 -7.200 271 HA TYR 36 HA TYR 36 17.105 -4.899 -8.377 272 1HB TYR 36 HB1 TYR 36 18.331 -3.356 -9.760 273 2HB TYR 36 HB2 TYR 36 19.108 -2.639 -8.351 274 HD1 TYR 36 HD1 TYR 36 19.451 -5.346 -10.799 275 HD2 TYR 36 HD2 TYR 36 20.691 -3.882 -6.910 276 HE1 TYR 36 HE1 TYR 36 21.278 -6.938 -10.790 277 HE2 TYR 36 HE2 TYR 36 22.512 -5.500 -6.913 278 HH TYR 36 HH TYR 36 23.515 -7.034 -10.011 279 1HN NH2 37 HN1 NH2 37 17.296 -3.231 -5.329 280 2HN NH2 37 HN2 NH2 37 18.174 -4.596 -4.616 Start of MODEL 15 1 H TYR 1 H TYR 1 -2.437 -12.512 -21.415 2 HA TYR 1 HA TYR 1 -0.310 -13.062 -20.230 3 1HB TYR 1 HB1 TYR 1 0.200 -10.580 -21.764 4 2HB TYR 1 HB2 TYR 1 0.573 -10.326 -20.070 5 HD1 TYR 1 HD1 TYR 1 1.918 -12.509 -19.026 6 HD2 TYR 1 HD2 TYR 1 2.004 -11.163 -23.087 7 HE1 TYR 1 HE1 TYR 1 4.172 -13.637 -19.360 8 HE2 TYR 1 HE2 TYR 1 4.258 -12.296 -23.407 9 HH TYR 1 HH TYR 1 6.128 -13.342 -20.839 10 HA PRO 2 HA PRO 2 -3.274 -11.190 -17.443 11 1HB PRO 2 HB1 PRO 2 -3.712 -13.406 -15.905 12 2HB PRO 2 HB2 PRO 2 -4.692 -12.998 -17.299 13 1HG PRO 2 HG1 PRO 2 -2.615 -15.086 -17.041 14 2HG PRO 2 HG2 PRO 2 -3.879 -14.938 -18.246 15 1HD PRO 2 HD1 PRO 2 -1.100 -14.316 -18.588 16 2HD PRO 2 HD2 PRO 2 -2.382 -14.059 -19.754 17 H SER 3 H SER 3 -1.180 -9.983 -17.062 18 HA SER 3 HA SER 3 0.065 -11.052 -14.672 19 1HB SER 3 HB1 SER 3 1.813 -9.305 -15.109 20 2HB SER 3 HB2 SER 3 1.625 -10.441 -16.430 21 HG SER 3 HG SER 3 1.355 -8.707 -17.652 22 H LYS 4 H LYS 4 -1.340 -7.984 -16.023 23 HA LYS 4 HA LYS 4 -2.064 -7.272 -13.271 24 1HB LYS 4 HB1 LYS 4 -0.063 -6.005 -14.601 25 2HB LYS 4 HB2 LYS 4 -1.433 -5.049 -15.131 26 1HG LYS 4 HG1 LYS 4 -1.339 -3.949 -13.150 27 2HG LYS 4 HG2 LYS 4 -1.891 -5.418 -12.371 28 1HD LYS 4 HD1 LYS 4 0.306 -6.101 -11.793 29 2HD LYS 4 HD2 LYS 4 1.051 -5.100 -13.023 30 1HE LYS 4 HE1 LYS 4 0.080 -3.070 -11.676 31 2HE LYS 4 HE2 LYS 4 -0.165 -4.220 -10.377 32 1HZ LYS 4 HZ1 LYS 4 2.385 -3.559 -11.671 33 2HZ LYS 4 HZ2 LYS 4 1.952 -3.249 -10.127 34 3HZ LYS 4 HZ3 LYS 4 2.210 -4.788 -10.610 35 HA PRO 5 HA PRO 5 -5.767 -7.339 -15.769 36 1HB PRO 5 HB1 PRO 5 -7.396 -8.472 -13.891 37 2HB PRO 5 HB2 PRO 5 -6.515 -9.406 -15.084 38 1HG PRO 5 HG1 PRO 5 -5.947 -9.074 -12.201 39 2HG PRO 5 HG2 PRO 5 -5.359 -10.305 -13.302 40 1HD PRO 5 HD1 PRO 5 -3.901 -8.036 -12.328 41 2HD PRO 5 HD2 PRO 5 -3.354 -9.201 -13.516 42 H ASP 6 H ASP 6 -4.691 -5.682 -13.146 43 HA ASP 6 HA ASP 6 -5.371 -3.922 -12.068 44 1HB ASP 6 HB1 ASP 6 -6.283 -3.559 -14.859 45 2HB ASP 6 HB2 ASP 6 -7.200 -2.586 -13.726 46 H ASN 7 H ASN 7 -7.704 -2.441 -11.767 47 HA ASN 7 HA ASN 7 -9.752 -4.465 -11.315 48 1HB ASN 7 HB1 ASN 7 -8.712 -2.287 -9.458 49 2HB ASN 7 HB2 ASN 7 -10.350 -2.882 -9.273 50 1HD2 ASN 7 HD2 ASN 7 -10.200 -3.971 -7.421 51 2HD2 ASN 7 HD2 ASN 7 -9.183 -5.342 -7.129 52 HA PRO 8 HA PRO 8 -11.608 -1.122 -13.684 53 1HB PRO 8 HB1 PRO 8 -13.431 -2.651 -15.028 54 2HB PRO 8 HB2 PRO 8 -11.816 -2.334 -15.630 55 1HG PRO 8 HG1 PRO 8 -12.891 -4.808 -14.420 56 2HG PRO 8 HG2 PRO 8 -11.452 -4.600 -15.397 57 1HD PRO 8 HD1 PRO 8 -11.561 -4.933 -12.550 58 2HD PRO 8 HD2 PRO 8 -10.133 -4.609 -13.513 59 H GLY 9 H GLY 9 -13.720 -3.708 -12.507 60 1HA GLY 9 HA1 GLY 9 -14.933 -2.038 -10.567 61 2HA GLY 9 HA2 GLY 9 -15.924 -2.093 -12.011 62 H GLU 10 H GLU 10 -15.705 -3.439 -9.052 63 HA GLU 10 HA GLU 10 -17.351 -5.564 -9.682 64 1HB GLU 10 HB1 GLU 10 -15.144 -6.499 -10.560 65 2HB GLU 10 HB2 GLU 10 -14.551 -6.487 -8.911 66 1HG GLU 10 HG1 GLU 10 -16.209 -8.085 -8.189 67 2HG GLU 10 HG2 GLU 10 -17.153 -7.884 -9.652 68 H ASP 11 H ASP 11 -18.503 -6.056 -7.831 69 HA ASP 11 HA ASP 11 -19.147 -5.998 -5.763 70 1HB ASP 11 HB1 ASP 11 -16.211 -6.539 -5.497 71 2HB ASP 11 HB2 ASP 11 -17.022 -6.025 -4.032 72 H ALA 12 H ALA 12 -18.812 -4.683 -3.516 73 HA ALA 12 HA ALA 12 -18.965 -1.981 -4.110 74 1HB ALA 12 HB1 ALA 12 -19.762 -1.994 -2.010 75 2HB ALA 12 HB2 ALA 12 -19.297 -3.708 -1.880 76 3HB ALA 12 HB3 ALA 12 -18.161 -2.436 -1.369 77 HA PRO 13 HA PRO 13 -14.636 -1.301 -4.510 78 1HB PRO 13 HB1 PRO 13 -14.813 1.133 -5.740 79 2HB PRO 13 HB2 PRO 13 -14.838 -0.386 -6.613 80 1HG PRO 13 HG1 PRO 13 -17.080 1.445 -6.014 81 2HG PRO 13 HG2 PRO 13 -16.993 0.174 -7.217 82 1HD PRO 13 HD1 PRO 13 -18.366 0.064 -4.701 83 2HD PRO 13 HD2 PRO 13 -18.181 -1.244 -5.851 84 H ALA 14 H ALA 14 -12.979 0.196 -3.721 85 HA ALA 14 HA ALA 14 -13.822 2.313 -2.052 86 1HB ALA 14 HB1 ALA 14 -14.004 1.352 -0.018 87 2HB ALA 14 HB2 ALA 14 -14.137 -0.198 -0.883 88 3HB ALA 14 HB3 ALA 14 -12.556 0.350 -0.276 89 H GLU 15 H GLU 15 -12.170 2.640 -4.033 90 HA GLU 15 HA GLU 15 -9.487 2.092 -3.090 91 1HB GLU 15 HB1 GLU 15 -10.766 2.449 -5.713 92 2HB GLU 15 HB2 GLU 15 -9.307 3.410 -5.566 93 1HG GLU 15 HG1 GLU 15 -7.948 1.487 -5.093 94 2HG GLU 15 HG2 GLU 15 -9.340 0.484 -4.736 95 H ASP 16 H ASP 16 -11.509 4.199 -2.033 96 HA ASP 16 HA ASP 16 -10.741 6.700 -2.824 97 1HB ASP 16 HB1 ASP 16 -12.093 5.461 -0.510 98 2HB ASP 16 HB2 ASP 16 -11.228 6.917 -0.060 99 H LEU 17 H LEU 17 -9.555 4.628 -0.071 100 HA LEU 17 HA LEU 17 -7.499 6.481 0.618 101 1HB LEU 17 HB1 LEU 17 -6.769 4.441 2.028 102 2HB LEU 17 HB2 LEU 17 -8.225 5.325 2.439 103 HG LEU 17 HG LEU 17 -8.659 3.041 0.617 104 1HD1 LEU 17 HD1 LEU 17 -7.263 1.664 1.729 105 2HD1 LEU 17 HD1 LEU 17 -7.207 2.701 3.175 106 3HD1 LEU 17 HD1 LEU 17 -8.593 1.616 2.911 107 1HD2 LEU 17 HD2 LEU 17 -10.010 4.395 2.896 108 2HD2 LEU 17 HD2 LEU 17 -10.657 3.843 1.332 109 3HD2 LEU 17 HD2 LEU 17 -10.366 2.670 2.640 110 H ALA 18 H ALA 18 -7.856 3.662 -1.510 111 HA ALA 18 HA ALA 18 -5.155 3.028 -1.787 112 1HB ALA 18 HB1 ALA 18 -6.764 1.478 -2.574 113 2HB ALA 18 HB2 ALA 18 -7.611 2.713 -3.536 114 3HB ALA 18 HB3 ALA 18 -6.012 2.126 -4.051 115 H ARG 19 H ARG 19 -7.026 5.788 -2.828 116 HA ARG 19 HA ARG 19 -5.501 6.415 -5.078 117 1HB ARG 19 HB1 ARG 19 -7.740 7.507 -3.647 118 2HB ARG 19 HB2 ARG 19 -6.562 8.798 -3.785 119 1HG ARG 19 HG1 ARG 19 -6.795 7.300 -6.303 120 2HG ARG 19 HG2 ARG 19 -8.351 7.921 -5.790 121 1HD ARG 19 HD1 ARG 19 -7.714 9.916 -6.686 122 2HD ARG 19 HD2 ARG 19 -6.639 10.087 -5.312 123 HE ARG 19 HE ARG 19 -5.879 9.306 -8.052 124 1HH1 ARG 19 HH1 ARG 19 -2.488 9.246 -7.229 125 2HH1 ARG 19 HH1 ARG 19 -3.644 9.206 -8.518 126 1HH2 ARG 19 HH2 ARG 19 -3.209 9.401 -5.028 127 2HH2 ARG 19 HH2 ARG 19 -4.903 9.477 -4.675 128 H TYR 20 H TYR 20 -5.680 8.270 -1.947 129 HA TYR 20 HA TYR 20 -3.300 9.636 -2.317 130 1HB TYR 20 HB1 TYR 20 -3.779 10.320 -0.064 131 2HB TYR 20 HB2 TYR 20 -5.355 9.788 -0.618 132 HD1 TYR 20 HD1 TYR 20 -6.548 8.239 0.655 133 HD2 TYR 20 HD2 TYR 20 -2.302 8.476 1.121 134 HE1 TYR 20 HE1 TYR 20 -6.660 6.587 2.585 135 HE2 TYR 20 HE2 TYR 20 -2.428 6.824 3.049 136 HH TYR 20 HH TYR 20 -5.443 5.211 3.846 137 H TYR 21 H TYR 21 -3.817 6.287 -1.601 138 HA TYR 21 HA TYR 21 -1.581 5.803 0.029 139 1HB TYR 21 HB1 TYR 21 -3.718 4.455 -1.441 140 2HB TYR 21 HB2 TYR 21 -2.217 3.636 -1.822 141 HD1 TYR 21 HD1 TYR 21 -4.022 4.968 1.194 142 HD2 TYR 21 HD2 TYR 21 -1.589 1.864 -0.464 143 HE1 TYR 21 HE1 TYR 21 -4.164 3.679 3.380 144 HE2 TYR 21 HE2 TYR 21 -1.739 0.586 1.729 145 HH TYR 21 HH TYR 21 -2.853 0.429 3.645 146 H SER 22 H SER 22 -2.056 5.882 -3.544 147 HA SER 22 HA SER 22 0.442 4.829 -4.149 148 1HB SER 22 HB1 SER 22 -1.777 5.449 -5.590 149 2HB SER 22 HB2 SER 22 -0.788 6.833 -6.009 150 HG SER 22 HG SER 22 -0.272 4.043 -6.482 151 H ALA 23 H ALA 23 -0.607 7.963 -2.993 152 HA ALA 23 HA ALA 23 1.441 9.546 -4.082 153 1HB ALA 23 HB1 ALA 23 0.273 11.160 -3.029 154 2HB ALA 23 HB2 ALA 23 -0.846 9.882 -2.498 155 3HB ALA 23 HB3 ALA 23 0.498 10.381 -1.444 156 H LEU 24 H LEU 24 1.087 7.852 -0.890 157 HA LEU 24 HA LEU 24 3.556 8.637 0.115 158 1HB LEU 24 HB1 LEU 24 2.029 6.094 0.690 159 2HB LEU 24 HB2 LEU 24 3.265 6.822 1.697 160 HG LEU 24 HG LEU 24 1.171 8.746 1.182 161 1HD1 LEU 24 HD1 LEU 24 -0.375 7.191 2.813 162 2HD1 LEU 24 HD1 LEU 24 -0.610 7.393 1.060 163 3HD1 LEU 24 HD1 LEU 24 0.285 5.986 1.682 164 1HD2 LEU 24 HD2 LEU 24 2.956 8.441 3.090 165 2HD2 LEU 24 HD2 LEU 24 1.377 9.193 3.423 166 3HD2 LEU 24 HD2 LEU 24 1.661 7.489 3.855 167 H ARG 25 H ARG 25 2.711 6.422 -2.439 168 HA ARG 25 HA ARG 25 4.964 4.775 -2.184 169 1HB ARG 25 HB1 ARG 25 2.647 4.978 -3.881 170 2HB ARG 25 HB2 ARG 25 4.045 4.942 -4.937 171 1HG ARG 25 HG1 ARG 25 3.858 2.964 -2.648 172 2HG ARG 25 HG2 ARG 25 2.943 2.673 -4.114 173 1HD ARG 25 HD1 ARG 25 5.115 2.952 -5.433 174 2HD ARG 25 HD2 ARG 25 5.970 3.030 -3.905 175 HE ARG 25 HE ARG 25 4.554 0.713 -3.600 176 1HH1 ARG 25 HH1 ARG 25 6.232 -1.558 -5.652 177 2HH1 ARG 25 HH1 ARG 25 5.176 -1.375 -4.291 178 1HH2 ARG 25 HH2 ARG 25 7.014 0.318 -6.774 179 2HH2 ARG 25 HH2 ARG 25 6.543 1.900 -6.250 180 H HIS 26 H HIS 26 4.138 7.682 -4.182 181 HA HIS 26 HA HIS 26 6.418 7.734 -5.726 182 1HB HIS 26 HB1 HIS 26 4.352 9.090 -6.047 183 2HB HIS 26 HB2 HIS 26 4.824 10.096 -4.692 184 HD1 HIS 26 HD1 HIS 26 7.256 8.871 -7.354 185 HD2 HIS 26 HD2 HIS 26 5.351 12.406 -6.140 186 HE1 HIS 26 HE1 HIS 26 8.324 10.758 -8.700 187 H TYR 27 H TYR 27 5.780 9.087 -2.440 188 HA TYR 27 HA TYR 27 8.305 10.335 -2.216 189 1HB TYR 27 HB1 TYR 27 5.928 9.491 -0.541 190 2HB TYR 27 HB2 TYR 27 7.406 9.787 0.353 191 HD1 TYR 27 HD1 TYR 27 4.491 11.278 -0.152 192 HD2 TYR 27 HD2 TYR 27 8.607 12.081 -0.996 193 HE1 TYR 27 HE1 TYR 27 4.008 13.775 -0.169 194 HE2 TYR 27 HE2 TYR 27 8.111 14.575 -1.010 195 HH TYR 27 HH TYR 27 6.618 16.111 -0.784 196 H ILE 28 H ILE 28 7.035 7.071 -1.431 197 HA ILE 28 HA ILE 28 9.381 6.332 0.017 198 HB ILE 28 HB ILE 28 7.004 4.816 -1.046 199 1HG1 ILE 28 1HG1 ILE 28 7.723 5.189 1.846 200 2HG1 ILE 28 2HG1 ILE 28 6.961 6.504 0.973 201 1HG2 ILE 28 1HG2 ILE 28 9.573 3.809 0.001 202 2HG2 ILE 28 2HG2 ILE 28 8.118 3.124 0.763 203 3HG2 ILE 28 3HG2 ILE 28 8.338 3.008 -1.000 204 1HD1 ILE 28 HD1 ILE 28 5.510 4.155 0.258 205 2HD1 ILE 28 HD1 ILE 28 5.755 4.084 2.020 206 3HD1 ILE 28 HD1 ILE 28 4.960 5.498 1.289 207 H ASN 29 H ASN 29 8.661 6.831 -3.284 208 HA ASN 29 HA ASN 29 10.731 4.926 -4.037 209 1HB ASN 29 HB1 ASN 29 8.186 5.716 -5.242 210 2HB ASN 29 HB2 ASN 29 9.488 6.049 -6.366 211 1HD2 ASN 29 HD2 ASN 29 7.584 3.677 -4.798 212 2HD2 ASN 29 HD2 ASN 29 8.261 2.254 -5.517 213 H LEU 30 H LEU 30 10.794 7.840 -2.877 214 HA LEU 30 HA LEU 30 12.832 8.782 -4.663 215 1HB LEU 30 HB1 LEU 30 10.308 9.615 -5.267 216 2HB LEU 30 HB2 LEU 30 10.824 10.879 -4.168 217 HG LEU 30 HG LEU 30 12.596 10.067 -6.459 218 1HD1 LEU 30 HD1 LEU 30 10.237 11.961 -6.635 219 2HD1 LEU 30 HD1 LEU 30 11.519 11.797 -7.859 220 3HD1 LEU 30 HD1 LEU 30 10.445 10.423 -7.505 221 1HD2 LEU 30 HD2 LEU 30 12.477 12.881 -5.890 222 2HD2 LEU 30 HD2 LEU 30 12.745 11.974 -4.382 223 3HD2 LEU 30 HD2 LEU 30 13.850 11.756 -5.761 224 H ALA 31 H ALA 31 12.915 7.720 -2.051 225 HA ALA 31 HA ALA 31 14.336 9.710 -0.731 226 1HB ALA 31 HB1 ALA 31 11.502 9.273 0.290 227 2HB ALA 31 HB2 ALA 31 12.791 10.086 1.210 228 3HB ALA 31 HB3 ALA 31 12.202 10.795 -0.312 229 HA PRO 32 HA PRO 32 15.531 6.106 1.337 230 1HB PRO 32 HB1 PRO 32 16.754 7.088 3.575 231 2HB PRO 32 HB2 PRO 32 17.526 7.044 2.002 232 1HG PRO 32 HG1 PRO 32 16.390 9.360 3.445 233 2HG PRO 32 HG2 PRO 32 17.520 9.348 2.106 234 1HD PRO 32 HD1 PRO 32 14.717 9.944 1.981 235 2HD PRO 32 HD2 PRO 32 15.822 9.818 0.628 236 H ARG 33 H ARG 33 14.093 4.644 2.000 237 HA ARG 33 HA ARG 33 11.957 5.261 3.512 238 1HB ARG 33 HB1 ARG 33 13.279 2.862 2.584 239 2HB ARG 33 HB2 ARG 33 12.802 2.593 4.248 240 1HG ARG 33 HG1 ARG 33 10.811 3.845 2.343 241 2HG ARG 33 HG2 ARG 33 11.098 2.119 2.252 242 1HD ARG 33 HD1 ARG 33 10.562 3.377 4.956 243 2HD ARG 33 HD2 ARG 33 9.217 3.082 3.872 244 HE ARG 33 HE ARG 33 10.989 0.765 4.189 245 1HH1 ARG 33 HH1 ARG 33 8.655 -0.974 6.113 246 2HH1 ARG 33 HH1 ARG 33 10.136 -1.085 5.222 247 1HH2 ARG 33 HH2 ARG 33 7.537 1.055 6.257 248 2HH2 ARG 33 HH2 ARG 33 8.184 2.458 5.473 249 H GLN 34 H GLN 34 11.431 5.204 5.774 250 HA GLN 34 HA GLN 34 11.749 5.213 7.933 251 1HB GLN 34 HB1 GLN 34 13.199 3.134 7.498 252 2HB GLN 34 HB2 GLN 34 14.593 4.193 7.565 253 1HG GLN 34 HG1 GLN 34 14.154 3.144 9.775 254 2HG GLN 34 HG2 GLN 34 14.013 4.889 9.862 255 1HE2 GLN 34 1HE2 GLN 34 12.575 5.197 11.416 256 2HE2 GLN 34 2HE2 GLN 34 10.956 4.583 11.454 257 H ARG 35 H ARG 35 11.605 7.571 7.592 258 HA ARG 35 HA ARG 35 14.201 8.844 7.912 259 1HB ARG 35 HB1 ARG 35 11.665 9.643 6.498 260 2HB ARG 35 HB2 ARG 35 12.584 10.933 7.249 261 1HG ARG 35 HG1 ARG 35 14.660 9.938 6.034 262 2HG ARG 35 HG2 ARG 35 13.520 8.992 5.097 263 1HD ARG 35 HD1 ARG 35 14.021 11.037 3.857 264 2HD ARG 35 HD2 ARG 35 12.359 11.123 4.405 265 HE ARG 35 HE ARG 35 13.684 12.356 6.465 266 1HH1 ARG 35 HH1 ARG 35 14.465 15.491 5.144 267 2HH1 ARG 35 HH1 ARG 35 14.227 14.572 6.593 268 1HH2 ARG 35 HH2 ARG 35 14.233 14.471 3.073 269 2HH2 ARG 35 HH2 ARG 35 13.821 12.791 2.975 270 H TYR 36 H TYR 36 11.067 10.467 8.426 271 HA TYR 36 HA TYR 36 11.835 11.014 11.163 272 1HB TYR 36 HB1 TYR 36 10.675 12.440 9.123 273 2HB TYR 36 HB2 TYR 36 9.211 11.784 9.828 274 HD1 TYR 36 HD1 TYR 36 9.511 11.918 12.662 275 HD2 TYR 36 HD2 TYR 36 10.973 14.657 9.718 276 HE1 TYR 36 HE1 TYR 36 9.514 13.784 14.389 277 HE2 TYR 36 HE2 TYR 36 10.970 16.514 11.455 278 HH TYR 36 HH TYR 36 9.344 16.272 14.347 279 1HN NH2 37 HN1 NH2 37 11.559 9.101 12.256 280 2HN NH2 37 HN2 NH2 37 10.015 8.369 12.537 Start of MODEL 16 1 H TYR 1 H TYR 1 -7.772 24.780 10.745 2 HA TYR 1 HA TYR 1 -9.729 25.951 11.265 3 1HB TYR 1 HB1 TYR 1 -9.915 26.024 8.363 4 2HB TYR 1 HB2 TYR 1 -11.466 25.562 9.058 5 HD1 TYR 1 HD1 TYR 1 -12.896 27.078 10.171 6 HD2 TYR 1 HD2 TYR 1 -9.048 28.357 8.753 7 HE1 TYR 1 HE1 TYR 1 -13.377 29.397 10.837 8 HE2 TYR 1 HE2 TYR 1 -9.500 30.653 9.575 9 HH TYR 1 HH TYR 1 -11.264 32.107 10.424 10 HA PRO 2 HA PRO 2 -12.446 22.257 10.663 11 1HB PRO 2 HB1 PRO 2 -11.893 20.151 8.886 12 2HB PRO 2 HB2 PRO 2 -12.898 21.574 8.560 13 1HG PRO 2 HG1 PRO 2 -10.178 20.961 7.615 14 2HG PRO 2 HG2 PRO 2 -11.404 22.046 6.924 15 1HD PRO 2 HD1 PRO 2 -9.109 22.769 8.434 16 2HD PRO 2 HD2 PRO 2 -10.461 23.832 7.916 17 H SER 3 H SER 3 -9.641 20.256 9.686 18 HA SER 3 HA SER 3 -8.355 18.760 10.770 19 1HB SER 3 HB1 SER 3 -7.377 20.913 11.546 20 2HB SER 3 HB2 SER 3 -8.411 20.870 12.995 21 HG SER 3 HG SER 3 -7.136 18.612 12.965 22 H LYS 4 H LYS 4 -10.713 17.632 10.839 23 HA LYS 4 HA LYS 4 -11.053 16.090 13.048 24 1HB LYS 4 HB1 LYS 4 -12.145 18.782 13.587 25 2HB LYS 4 HB2 LYS 4 -13.392 17.572 13.695 26 1HG LYS 4 HG1 LYS 4 -10.751 17.091 15.106 27 2HG LYS 4 HG2 LYS 4 -12.009 18.111 15.825 28 1HD LYS 4 HD1 LYS 4 -13.633 16.367 15.769 29 2HD LYS 4 HD2 LYS 4 -12.573 15.376 14.716 30 1HE LYS 4 HE1 LYS 4 -11.529 14.383 16.341 31 2HE LYS 4 HE2 LYS 4 -11.181 15.913 17.143 32 1HZ LYS 4 HZ1 LYS 4 -13.808 14.593 17.448 33 2HZ LYS 4 HZ2 LYS 4 -12.530 14.303 18.427 34 3HZ LYS 4 HZ3 LYS 4 -13.189 15.807 18.360 35 HA PRO 5 HA PRO 5 -14.911 15.635 10.302 36 1HB PRO 5 HB1 PRO 5 -15.573 17.568 8.459 37 2HB PRO 5 HB2 PRO 5 -16.195 17.543 10.128 38 1HG PRO 5 HG1 PRO 5 -14.129 19.304 8.946 39 2HG PRO 5 HG2 PRO 5 -15.192 19.611 10.350 40 1HD PRO 5 HD1 PRO 5 -12.445 18.744 10.370 41 2HD PRO 5 HD2 PRO 5 -13.525 18.929 11.757 42 H ASP 6 H ASP 6 -14.927 14.510 8.453 43 HA ASP 6 HA ASP 6 -13.272 14.883 6.158 44 1HB ASP 6 HB1 ASP 6 -11.896 12.880 6.468 45 2HB ASP 6 HB2 ASP 6 -11.584 14.106 7.687 46 H ASN 7 H ASN 7 -13.574 12.919 4.752 47 HA ASN 7 HA ASN 7 -16.275 11.680 5.040 48 1HB ASN 7 HB1 ASN 7 -16.379 11.515 2.646 49 2HB ASN 7 HB2 ASN 7 -16.182 13.210 3.167 50 1HD2 ASN 7 HD2 ASN 7 -14.910 10.764 1.063 51 2HD2 ASN 7 HD2 ASN 7 -13.523 11.643 0.574 52 HA PRO 8 HA PRO 8 -13.266 8.214 5.298 53 1HB PRO 8 HB1 PRO 8 -14.910 6.511 6.762 54 2HB PRO 8 HB2 PRO 8 -13.818 7.748 7.448 55 1HG PRO 8 HG1 PRO 8 -16.783 7.817 7.200 56 2HG PRO 8 HG2 PRO 8 -15.690 8.645 8.358 57 1HD PRO 8 HD1 PRO 8 -16.944 9.764 6.048 58 2HD PRO 8 HD2 PRO 8 -15.651 10.508 7.046 59 H GLY 9 H GLY 9 -16.804 7.871 4.622 60 1HA GLY 9 HA1 GLY 9 -16.993 7.038 2.111 61 2HA GLY 9 HA2 GLY 9 -16.395 5.537 2.861 62 H GLU 10 H GLU 10 -18.890 5.384 1.808 63 HA GLU 10 HA GLU 10 -20.711 4.713 3.932 64 1HB GLU 10 HB1 GLU 10 -20.794 7.462 2.730 65 2HB GLU 10 HB2 GLU 10 -22.324 6.641 2.752 66 1HG GLU 10 HG1 GLU 10 -22.705 6.957 4.866 67 2HG GLU 10 HG2 GLU 10 -21.113 6.384 5.386 68 H ASP 11 H ASP 11 -20.104 2.901 2.428 69 HA ASP 11 HA ASP 11 -22.226 2.083 0.805 70 1HB ASP 11 HB1 ASP 11 -21.613 3.546 -0.964 71 2HB ASP 11 HB2 ASP 11 -19.885 3.208 -0.778 72 H ALA 12 H ALA 12 -18.730 1.788 0.241 73 HA ALA 12 HA ALA 12 -18.305 -0.517 1.827 74 1HB ALA 12 HB1 ALA 12 -17.729 -1.899 -0.378 75 2HB ALA 12 HB2 ALA 12 -19.394 -1.822 0.208 76 3HB ALA 12 HB3 ALA 12 -18.883 -0.774 -1.126 77 HA PRO 13 HA PRO 13 -14.667 2.099 0.532 78 1HB PRO 13 HB1 PRO 13 -13.841 2.902 3.049 79 2HB PRO 13 HB2 PRO 13 -14.981 3.805 2.039 80 1HG PRO 13 HG1 PRO 13 -15.547 2.134 4.430 81 2HG PRO 13 HG2 PRO 13 -16.444 3.527 3.814 82 1HD PRO 13 HD1 PRO 13 -17.094 0.775 3.461 83 2HD PRO 13 HD2 PRO 13 -17.845 2.143 2.618 84 H ALA 14 H ALA 14 -12.646 1.213 0.440 85 HA ALA 14 HA ALA 14 -11.492 -0.532 2.440 86 1HB ALA 14 HB1 ALA 14 -11.423 -2.330 0.261 87 2HB ALA 14 HB2 ALA 14 -12.380 -2.485 1.744 88 3HB ALA 14 HB3 ALA 14 -13.109 -1.774 0.292 89 H GLU 15 H GLU 15 -11.341 -0.362 -1.154 90 HA GLU 15 HA GLU 15 -8.526 0.451 -0.968 91 1HB GLU 15 HB1 GLU 15 -10.229 -1.032 -2.872 92 2HB GLU 15 HB2 GLU 15 -9.268 0.150 -3.703 93 1HG GLU 15 HG1 GLU 15 -7.299 -0.908 -3.305 94 2HG GLU 15 HG2 GLU 15 -7.748 -1.456 -1.684 95 H ASP 16 H ASP 16 -10.783 2.284 -0.308 96 HA ASP 16 HA ASP 16 -11.035 4.280 -2.368 97 1HB ASP 16 HB1 ASP 16 -12.477 4.010 -0.267 98 2HB ASP 16 HB2 ASP 16 -11.219 4.845 0.631 99 H LEU 17 H LEU 17 -9.231 4.441 0.710 100 HA LEU 17 HA LEU 17 -7.439 6.430 0.030 101 1HB LEU 17 HB1 LEU 17 -7.749 5.653 2.338 102 2HB LEU 17 HB2 LEU 17 -7.065 4.078 1.929 103 HG LEU 17 HG LEU 17 -4.867 5.147 1.502 104 1HD1 LEU 17 HD1 LEU 17 -5.538 7.646 2.956 105 2HD1 LEU 17 HD1 LEU 17 -4.416 7.370 1.637 106 3HD1 LEU 17 HD1 LEU 17 -6.168 7.584 1.326 107 1HD2 LEU 17 HD2 LEU 17 -5.452 4.145 3.673 108 2HD2 LEU 17 HD2 LEU 17 -4.286 5.453 3.818 109 3HD2 LEU 17 HD2 LEU 17 -5.994 5.743 4.253 110 H ALA 18 H ALA 18 -7.449 3.108 -1.106 111 HA ALA 18 HA ALA 18 -4.713 2.561 -1.523 112 1HB ALA 18 HB1 ALA 18 -6.714 1.034 -2.010 113 2HB ALA 18 HB2 ALA 18 -6.792 1.842 -3.631 114 3HB ALA 18 HB3 ALA 18 -5.348 0.964 -3.096 115 H ARG 19 H ARG 19 -6.943 4.697 -3.230 116 HA ARG 19 HA ARG 19 -5.160 5.137 -5.453 117 1HB ARG 19 HB1 ARG 19 -7.735 5.754 -4.967 118 2HB ARG 19 HB2 ARG 19 -7.093 7.327 -4.516 119 1HG ARG 19 HG1 ARG 19 -6.397 7.822 -6.712 120 2HG ARG 19 HG2 ARG 19 -6.052 6.144 -7.081 121 1HD ARG 19 HD1 ARG 19 -7.852 6.257 -8.359 122 2HD ARG 19 HD2 ARG 19 -8.710 5.808 -6.928 123 HE ARG 19 HE ARG 19 -8.772 8.280 -8.430 124 1HH1 ARG 19 HH1 ARG 19 -10.869 10.057 -6.284 125 2HH1 ARG 19 HH1 ARG 19 -10.127 9.987 -7.854 126 1HH2 ARG 19 HH2 ARG 19 -10.438 8.300 -4.675 127 2HH2 ARG 19 HH2 ARG 19 -9.422 7.009 -5.153 128 H TYR 20 H TYR 20 -5.826 7.043 -2.477 129 HA TYR 20 HA TYR 20 -3.709 8.940 -3.020 130 1HB TYR 20 HB1 TYR 20 -5.060 8.292 -0.396 131 2HB TYR 20 HB2 TYR 20 -4.308 9.848 -0.807 132 HD1 TYR 20 HD1 TYR 20 -5.914 9.719 -3.723 133 HD2 TYR 20 HD2 TYR 20 -7.012 9.565 0.450 134 HE1 TYR 20 HE1 TYR 20 -8.241 10.240 -4.306 135 HE2 TYR 20 HE2 TYR 20 -9.306 10.210 -0.138 136 HH TYR 20 HH TYR 20 -10.642 11.108 -1.827 137 H TYR 21 H TYR 21 -3.771 5.826 -1.755 138 HA TYR 21 HA TYR 21 -1.476 5.738 -0.096 139 1HB TYR 21 HB1 TYR 21 -3.251 3.954 -0.543 140 2HB TYR 21 HB2 TYR 21 -2.325 3.561 -2.034 141 HD1 TYR 21 HD1 TYR 21 -2.762 2.766 1.410 142 HD2 TYR 21 HD2 TYR 21 0.182 3.025 -1.719 143 HE1 TYR 21 HE1 TYR 21 -1.255 1.249 2.687 144 HE2 TYR 21 HE2 TYR 21 1.737 1.641 -0.384 145 HH TYR 21 HH TYR 21 0.735 -0.362 1.933 146 H SER 22 H SER 22 -1.835 5.393 -3.677 147 HA SER 22 HA SER 22 0.807 4.819 -4.258 148 1HB SER 22 HB1 SER 22 -1.476 5.870 -5.808 149 2HB SER 22 HB2 SER 22 0.126 6.275 -6.444 150 HG SER 22 HG SER 22 -0.535 4.241 -7.218 151 H ALA 23 H ALA 23 -0.591 7.896 -3.257 152 HA ALA 23 HA ALA 23 1.427 9.685 -4.214 153 1HB ALA 23 HB1 ALA 23 -0.190 9.994 -1.669 154 2HB ALA 23 HB2 ALA 23 0.397 11.263 -2.747 155 3HB ALA 23 HB3 ALA 23 -0.917 10.191 -3.288 156 H LEU 24 H LEU 24 0.952 8.077 -1.030 157 HA LEU 24 HA LEU 24 3.411 8.970 0.167 158 1HB LEU 24 HB1 LEU 24 1.697 6.515 0.719 159 2HB LEU 24 HB2 LEU 24 2.987 7.088 1.758 160 HG LEU 24 HG LEU 24 0.741 9.008 1.074 161 1HD1 LEU 24 HD1 LEU 24 0.536 6.574 2.867 162 2HD1 LEU 24 HD1 LEU 24 -0.341 8.069 3.250 163 3HD1 LEU 24 HD1 LEU 24 -0.633 7.249 1.706 164 1HD2 LEU 24 HD2 LEU 24 2.421 8.563 3.582 165 2HD2 LEU 24 HD2 LEU 24 2.689 9.822 2.363 166 3HD2 LEU 24 HD2 LEU 24 1.213 9.839 3.335 167 H ARG 25 H ARG 25 2.483 6.280 -1.930 168 HA ARG 25 HA ARG 25 4.937 4.877 -1.765 169 1HB ARG 25 HB1 ARG 25 2.614 4.670 -3.289 170 2HB ARG 25 HB2 ARG 25 3.883 4.794 -4.511 171 1HG ARG 25 HG1 ARG 25 3.901 2.904 -2.109 172 2HG ARG 25 HG2 ARG 25 3.212 2.454 -3.669 173 1HD ARG 25 HD1 ARG 25 5.261 2.493 -4.778 174 2HD ARG 25 HD2 ARG 25 6.075 3.460 -3.525 175 HE ARG 25 HE ARG 25 5.482 1.332 -2.059 176 1HH1 ARG 25 HH1 ARG 25 7.906 -1.054 -2.945 177 2HH1 ARG 25 HH1 ARG 25 6.801 -0.529 -1.718 178 1HH2 ARG 25 HH2 ARG 25 8.086 0.159 -4.940 179 2HH2 ARG 25 HH2 ARG 25 6.923 1.426 -5.277 180 H HIS 26 H HIS 26 4.043 7.673 -3.908 181 HA HIS 26 HA HIS 26 6.383 7.655 -5.443 182 1HB HIS 26 HB1 HIS 26 4.443 9.056 -5.927 183 2HB HIS 26 HB2 HIS 26 4.775 10.055 -4.501 184 HD1 HIS 26 HD1 HIS 26 5.175 12.266 -5.822 185 HD2 HIS 26 HD2 HIS 26 7.509 9.020 -7.108 186 HE1 HIS 26 HE1 HIS 26 6.960 13.223 -7.396 187 H TYR 27 H TYR 27 5.780 9.237 -2.257 188 HA TYR 27 HA TYR 27 8.268 10.494 -1.888 189 1HB TYR 27 HB1 TYR 27 6.025 9.408 -0.172 190 2HB TYR 27 HB2 TYR 27 7.526 9.771 0.590 191 HD1 TYR 27 HD1 TYR 27 7.719 11.907 1.543 192 HD2 TYR 27 HD2 TYR 27 5.414 11.467 -2.091 193 HE1 TYR 27 HE1 TYR 27 7.399 14.321 1.407 194 HE2 TYR 27 HE2 TYR 27 4.675 13.852 -1.874 195 HH TYR 27 HH TYR 27 4.929 15.861 -0.724 196 H ILE 28 H ILE 28 7.224 7.137 -1.286 197 HA ILE 28 HA ILE 28 9.939 6.361 -0.397 198 HB ILE 28 HB ILE 28 7.115 5.189 -0.477 199 1HG1 ILE 28 1HG1 ILE 28 8.097 4.462 1.903 200 2HG1 ILE 28 2HG1 ILE 28 9.265 5.713 1.582 201 1HG2 ILE 28 1HG2 ILE 28 9.387 3.258 -0.035 202 2HG2 ILE 28 2HG2 ILE 28 7.615 3.018 -0.023 203 3HG2 ILE 28 3HG2 ILE 28 8.392 3.342 -1.526 204 1HD1 ILE 28 HD1 ILE 28 6.230 5.990 1.757 205 2HD1 ILE 28 HD1 ILE 28 7.486 6.705 2.813 206 3HD1 ILE 28 HD1 ILE 28 7.282 7.302 1.185 207 H ASN 29 H ASN 29 8.446 6.744 -3.397 208 HA ASN 29 HA ASN 29 10.120 4.640 -4.646 209 1HB ASN 29 HB1 ASN 29 7.666 5.750 -5.385 210 2HB ASN 29 HB2 ASN 29 8.776 6.529 -6.488 211 1HD2 ASN 29 HD2 ASN 29 8.154 3.357 -4.960 212 2HD2 ASN 29 HD2 ASN 29 8.435 2.410 -6.434 213 H LEU 30 H LEU 30 10.424 7.874 -3.636 214 HA LEU 30 HA LEU 30 12.268 8.760 -5.590 215 1HB LEU 30 HB1 LEU 30 11.054 9.784 -3.153 216 2HB LEU 30 HB2 LEU 30 12.781 9.992 -3.024 217 HG LEU 30 HG LEU 30 12.607 10.869 -5.514 218 1HD1 LEU 30 HD1 LEU 30 9.926 10.220 -5.218 219 2HD1 LEU 30 HD1 LEU 30 9.891 11.939 -4.830 220 3HD1 LEU 30 HD1 LEU 30 10.565 11.379 -6.378 221 1HD2 LEU 30 HD2 LEU 30 13.076 12.155 -3.258 222 2HD2 LEU 30 HD2 LEU 30 12.748 12.999 -4.792 223 3HD2 LEU 30 HD2 LEU 30 11.467 12.819 -3.573 224 H ALA 31 H ALA 31 12.690 6.251 -3.477 225 HA ALA 31 HA ALA 31 15.479 5.912 -3.933 226 1HB ALA 31 HB1 ALA 31 14.780 7.507 -1.537 227 2HB ALA 31 HB2 ALA 31 15.801 6.091 -1.193 228 3HB ALA 31 HB3 ALA 31 16.310 7.299 -2.371 229 HA PRO 32 HA PRO 32 13.932 2.361 -1.295 230 1HB PRO 32 HB1 PRO 32 11.616 2.561 0.270 231 2HB PRO 32 HB2 PRO 32 13.298 2.837 0.794 232 1HG PRO 32 HG1 PRO 32 11.157 4.769 0.239 233 2HG PRO 32 HG2 PRO 32 12.554 4.965 1.300 234 1HD PRO 32 HD1 PRO 32 12.290 6.109 -1.299 235 2HD PRO 32 HD2 PRO 32 13.751 5.886 -0.317 236 H ARG 33 H ARG 33 13.326 2.725 -3.861 237 HA ARG 33 HA ARG 33 10.686 2.211 -4.747 238 1HB ARG 33 HB1 ARG 33 13.460 1.908 -5.831 239 2HB ARG 33 HB2 ARG 33 12.260 0.857 -6.603 240 1HG ARG 33 HG1 ARG 33 10.924 2.651 -7.346 241 2HG ARG 33 HG2 ARG 33 11.607 3.733 -6.138 242 1HD ARG 33 HD1 ARG 33 12.532 4.641 -7.935 243 2HD ARG 33 HD2 ARG 33 13.846 3.575 -7.530 244 HE ARG 33 HE ARG 33 12.145 3.676 -9.872 245 1HH1 ARG 33 HH1 ARG 33 13.173 0.638 -11.347 246 2HH1 ARG 33 HH1 ARG 33 12.353 2.147 -11.588 247 1HH2 ARG 33 HH2 ARG 33 14.108 0.167 -9.153 248 2HH2 ARG 33 HH2 ARG 33 13.944 1.403 -7.943 249 H GLN 34 H GLN 34 13.246 -0.107 -3.960 250 HA GLN 34 HA GLN 34 11.511 -2.074 -2.966 251 1HB GLN 34 HB1 GLN 34 11.339 -2.076 -5.750 252 2HB GLN 34 HB2 GLN 34 12.657 -3.192 -5.559 253 1HG GLN 34 HG1 GLN 34 9.914 -3.316 -4.269 254 2HG GLN 34 HG2 GLN 34 10.529 -4.407 -5.519 255 1HE2 GLN 34 1HE2 GLN 34 12.761 -5.566 -4.750 256 2HE2 GLN 34 2HE2 GLN 34 12.627 -6.173 -3.109 257 H ARG 35 H ARG 35 13.218 -1.707 -1.371 258 HA ARG 35 HA ARG 35 15.807 -3.077 -2.078 259 1HB ARG 35 HB1 ARG 35 15.624 -0.465 -1.389 260 2HB ARG 35 HB2 ARG 35 15.733 -1.134 0.221 261 1HG ARG 35 HG1 ARG 35 17.890 -1.958 -0.114 262 2HG ARG 35 HG2 ARG 35 17.711 -2.088 -1.871 263 1HD ARG 35 HD1 ARG 35 18.019 0.254 -2.222 264 2HD ARG 35 HD2 ARG 35 17.577 0.617 -0.553 265 HE ARG 35 HE ARG 35 19.652 0.354 0.194 266 1HH1 ARG 35 HH1 ARG 35 22.640 -0.776 -1.264 267 2HH1 ARG 35 HH1 ARG 35 21.893 -0.028 0.111 268 1HH2 ARG 35 HH2 ARG 35 21.237 -1.429 -3.124 269 2HH2 ARG 35 HH2 ARG 35 19.531 -1.172 -2.992 270 H TYR 36 H TYR 36 13.462 -4.490 -1.411 271 HA TYR 36 HA TYR 36 14.335 -5.781 1.101 272 1HB TYR 36 HB1 TYR 36 12.597 -3.788 1.399 273 2HB TYR 36 HB2 TYR 36 11.420 -4.942 0.827 274 HD1 TYR 36 HD1 TYR 36 11.766 -7.406 2.060 275 HD2 TYR 36 HD2 TYR 36 12.857 -3.567 3.689 276 HE1 TYR 36 HE1 TYR 36 11.691 -8.352 4.355 277 HE2 TYR 36 HE2 TYR 36 12.732 -4.511 5.982 278 HH TYR 36 HH TYR 36 13.006 -6.800 7.085 279 1HN NH2 37 HN1 NH2 37 14.806 -7.679 -0.011 280 2HN NH2 37 HN2 NH2 37 13.583 -8.573 -0.917 Start of MODEL 17 1 H TYR 1 H TYR 1 -12.701 -13.765 -21.323 2 HA TYR 1 HA TYR 1 -10.138 -12.913 -21.598 3 1HB TYR 1 HB1 TYR 1 -11.361 -13.605 -24.244 4 2HB TYR 1 HB2 TYR 1 -10.340 -12.185 -24.183 5 HD1 TYR 1 HD1 TYR 1 -8.058 -12.460 -22.916 6 HD2 TYR 1 HD2 TYR 1 -10.279 -15.634 -24.817 7 HE1 TYR 1 HE1 TYR 1 -5.953 -13.807 -23.120 8 HE2 TYR 1 HE2 TYR 1 -8.174 -16.914 -24.915 9 HH TYR 1 HH TYR 1 -5.281 -16.161 -23.388 10 HA PRO 2 HA PRO 2 -13.496 -9.876 -21.121 11 1HB PRO 2 HB1 PRO 2 -12.716 -8.877 -18.618 12 2HB PRO 2 HB2 PRO 2 -13.938 -10.131 -18.982 13 1HG PRO 2 HG1 PRO 2 -11.285 -10.507 -17.794 14 2HG PRO 2 HG2 PRO 2 -12.614 -11.596 -17.783 15 1HD PRO 2 HD1 PRO 2 -10.358 -11.878 -19.583 16 2HD PRO 2 HD2 PRO 2 -11.797 -12.800 -19.538 17 H SER 3 H SER 3 -13.098 -7.325 -20.326 18 HA SER 3 HA SER 3 -10.353 -6.436 -21.040 19 1HB SER 3 HB1 SER 3 -11.068 -5.020 -22.836 20 2HB SER 3 HB2 SER 3 -11.737 -6.618 -23.209 21 HG SER 3 HG SER 3 -13.553 -5.316 -21.800 22 H LYS 4 H LYS 4 -9.942 -5.307 -19.262 23 HA LYS 4 HA LYS 4 -11.587 -4.285 -17.366 24 1HB LYS 4 HB1 LYS 4 -8.877 -3.545 -18.334 25 2HB LYS 4 HB2 LYS 4 -9.720 -2.415 -17.247 26 1HG LYS 4 HG1 LYS 4 -9.137 -3.652 -15.484 27 2HG LYS 4 HG2 LYS 4 -10.169 -4.946 -16.035 28 1HD LYS 4 HD1 LYS 4 -8.157 -6.084 -15.905 29 2HD LYS 4 HD2 LYS 4 -8.230 -5.669 -17.617 30 1HE LYS 4 HE1 LYS 4 -6.048 -5.071 -16.940 31 2HE LYS 4 HE2 LYS 4 -6.880 -3.505 -16.987 32 1HZ LYS 4 HZ1 LYS 4 -7.059 -3.586 -14.645 33 2HZ LYS 4 HZ2 LYS 4 -6.503 -5.133 -14.524 34 3HZ LYS 4 HZ3 LYS 4 -5.486 -3.955 -14.986 35 HA PRO 5 HA PRO 5 -13.742 -1.379 -20.029 36 1HB PRO 5 HB1 PRO 5 -16.070 -1.328 -18.430 37 2HB PRO 5 HB2 PRO 5 -15.733 -2.477 -19.778 38 1HG PRO 5 HG1 PRO 5 -15.579 -2.942 -16.842 39 2HG PRO 5 HG2 PRO 5 -15.878 -4.139 -18.172 40 1HD PRO 5 HD1 PRO 5 -13.557 -3.513 -16.602 41 2HD PRO 5 HD2 PRO 5 -13.698 -4.625 -17.960 42 H ASP 6 H ASP 6 -12.873 -1.308 -16.667 43 HA ASP 6 HA ASP 6 -12.264 1.433 -16.736 44 1HB ASP 6 HB1 ASP 6 -14.895 1.450 -16.509 45 2HB ASP 6 HB2 ASP 6 -14.603 0.833 -14.886 46 H ASN 7 H ASN 7 -13.567 -1.029 -14.497 47 HA ASN 7 HA ASN 7 -11.055 -1.563 -13.349 48 1HB ASN 7 HB1 ASN 7 -12.212 0.873 -12.383 49 2HB ASN 7 HB2 ASN 7 -12.412 -0.397 -11.142 50 1HD2 ASN 7 HD2 ASN 7 -10.316 1.837 -12.374 51 2HD2 ASN 7 HD2 ASN 7 -8.835 1.206 -11.507 52 HA PRO 8 HA PRO 8 -14.019 -4.799 -12.157 53 1HB PRO 8 HB1 PRO 8 -12.143 -6.466 -10.770 54 2HB PRO 8 HB2 PRO 8 -12.439 -6.417 -12.545 55 1HG PRO 8 HG1 PRO 8 -10.171 -5.353 -10.987 56 2HG PRO 8 HG2 PRO 8 -10.239 -5.774 -12.748 57 1HD PRO 8 HD1 PRO 8 -10.502 -3.149 -11.501 58 2HD PRO 8 HD2 PRO 8 -10.570 -3.618 -13.258 59 H GLY 9 H GLY 9 -14.482 -6.085 -9.970 60 1HA GLY 9 HA1 GLY 9 -13.772 -5.045 -7.417 61 2HA GLY 9 HA2 GLY 9 -15.208 -4.157 -8.009 62 H GLU 10 H GLU 10 -14.211 -6.694 -6.108 63 HA GLU 10 HA GLU 10 -16.823 -7.753 -5.891 64 1HB GLU 10 HB1 GLU 10 -16.401 -10.057 -6.754 65 2HB GLU 10 HB2 GLU 10 -16.248 -8.901 -8.063 66 1HG GLU 10 HG1 GLU 10 -13.599 -9.044 -6.996 67 2HG GLU 10 HG2 GLU 10 -14.248 -10.594 -6.837 68 H ASP 11 H ASP 11 -16.721 -9.711 -4.415 69 HA ASP 11 HA ASP 11 -16.028 -10.792 -2.589 70 1HB ASP 11 HB1 ASP 11 -13.631 -10.572 -3.991 71 2HB ASP 11 HB2 ASP 11 -13.253 -9.622 -2.564 72 H ALA 12 H ALA 12 -14.314 -7.654 -2.708 73 HA ALA 12 HA ALA 12 -16.022 -6.380 -0.858 74 1HB ALA 12 HB1 ALA 12 -13.302 -7.132 0.372 75 2HB ALA 12 HB2 ALA 12 -14.734 -6.381 1.142 76 3HB ALA 12 HB3 ALA 12 -14.719 -8.071 0.676 77 HA PRO 13 HA PRO 13 -13.244 -3.719 -3.423 78 1HB PRO 13 HB1 PRO 13 -15.240 -1.854 -4.054 79 2HB PRO 13 HB2 PRO 13 -14.790 -3.321 -4.988 80 1HG PRO 13 HG1 PRO 13 -17.159 -2.856 -3.285 81 2HG PRO 13 HG2 PRO 13 -16.947 -4.041 -4.629 82 1HD PRO 13 HD1 PRO 13 -16.847 -4.473 -1.790 83 2HD PRO 13 HD2 PRO 13 -16.464 -5.665 -3.081 84 H ALA 14 H ALA 14 -12.030 -2.207 -2.503 85 HA ALA 14 HA ALA 14 -12.969 0.071 -1.051 86 1HB ALA 14 HB1 ALA 14 -13.520 -1.287 0.818 87 2HB ALA 14 HB2 ALA 14 -12.134 -2.373 0.566 88 3HB ALA 14 HB3 ALA 14 -11.911 -0.716 1.204 89 H GLU 15 H GLU 15 -11.386 0.009 -3.151 90 HA GLU 15 HA GLU 15 -8.569 0.040 -2.212 91 1HB GLU 15 HB1 GLU 15 -9.898 -0.299 -4.780 92 2HB GLU 15 HB2 GLU 15 -8.577 0.816 -4.907 93 1HG GLU 15 HG1 GLU 15 -7.178 -0.944 -3.705 94 2HG GLU 15 HG2 GLU 15 -8.560 -2.065 -3.912 95 H ASP 16 H ASP 16 -10.843 2.021 -1.506 96 HA ASP 16 HA ASP 16 -10.313 4.493 -2.724 97 1HB ASP 16 HB1 ASP 16 -11.311 3.640 -0.037 98 2HB ASP 16 HB2 ASP 16 -11.008 5.335 -0.300 99 H LEU 17 H LEU 17 -9.104 3.157 0.333 100 HA LEU 17 HA LEU 17 -7.266 5.161 0.745 101 1HB LEU 17 HB1 LEU 17 -6.010 3.390 2.183 102 2HB LEU 17 HB2 LEU 17 -7.588 3.969 2.674 103 HG LEU 17 HG LEU 17 -7.767 1.596 0.882 104 1HD1 LEU 17 HD1 LEU 17 -6.759 1.081 3.664 105 2HD1 LEU 17 HD1 LEU 17 -6.887 -0.002 2.258 106 3HD1 LEU 17 HD1 LEU 17 -5.640 1.234 2.298 107 1HD2 LEU 17 HD2 LEU 17 -9.143 2.739 3.355 108 2HD2 LEU 17 HD2 LEU 17 -9.788 2.042 1.875 109 3HD2 LEU 17 HD2 LEU 17 -9.123 0.996 3.120 110 H ALA 18 H ALA 18 -7.096 2.376 -1.224 111 HA ALA 18 HA ALA 18 -4.297 2.297 -1.683 112 1HB ALA 18 HB1 ALA 18 -5.111 0.506 -2.621 113 2HB ALA 18 HB2 ALA 18 -6.716 1.038 -2.758 114 3HB ALA 18 HB3 ALA 18 -5.592 1.438 -4.081 115 H ARG 19 H ARG 19 -6.718 4.513 -2.662 116 HA ARG 19 HA ARG 19 -5.421 5.492 -5.034 117 1HB ARG 19 HB1 ARG 19 -7.353 6.931 -3.119 118 2HB ARG 19 HB2 ARG 19 -6.902 7.472 -4.719 119 1HG ARG 19 HG1 ARG 19 -7.875 5.565 -5.755 120 2HG ARG 19 HG2 ARG 19 -8.170 4.750 -4.246 121 1HD ARG 19 HD1 ARG 19 -10.309 5.644 -4.533 122 2HD ARG 19 HD2 ARG 19 -9.586 6.840 -3.533 123 HE ARG 19 HE ARG 19 -10.002 8.309 -5.275 124 1HH1 ARG 19 HH1 ARG 19 -10.347 7.784 -8.736 125 2HH1 ARG 19 HH1 ARG 19 -10.374 8.953 -7.474 126 1HH2 ARG 19 HH2 ARG 19 -9.950 5.451 -8.220 127 2HH2 ARG 19 HH2 ARG 19 -9.699 5.019 -6.599 128 H TYR 20 H TYR 20 -5.906 7.182 -1.846 129 HA TYR 20 HA TYR 20 -3.778 8.964 -2.403 130 1HB TYR 20 HB1 TYR 20 -4.304 9.710 -0.090 131 2HB TYR 20 HB2 TYR 20 -5.776 8.897 -0.560 132 HD1 TYR 20 HD1 TYR 20 -6.623 7.178 0.805 133 HD2 TYR 20 HD2 TYR 20 -2.464 8.258 1.216 134 HE1 TYR 20 HE1 TYR 20 -6.309 5.668 2.779 135 HE2 TYR 20 HE2 TYR 20 -2.182 6.636 2.987 136 HH TYR 20 HH TYR 20 -3.623 5.633 4.761 137 H TYR 21 H TYR 21 -3.706 5.877 -1.551 138 HA TYR 21 HA TYR 21 -1.318 5.637 -0.087 139 1HB TYR 21 HB1 TYR 21 -3.110 3.882 -1.374 140 2HB TYR 21 HB2 TYR 21 -1.545 3.346 -1.841 141 HD1 TYR 21 HD1 TYR 21 -0.536 1.790 -0.472 142 HD2 TYR 21 HD2 TYR 21 -3.440 4.412 1.278 143 HE1 TYR 21 HE1 TYR 21 -0.344 0.612 1.705 144 HE2 TYR 21 HE2 TYR 21 -3.287 3.136 3.423 145 HH TYR 21 HH TYR 21 -2.076 0.286 3.740 146 H SER 22 H SER 22 -1.957 5.586 -3.527 147 HA SER 22 HA SER 22 0.658 4.995 -4.425 148 1HB SER 22 HB1 SER 22 -1.806 6.344 -5.572 149 2HB SER 22 HB2 SER 22 -0.256 6.708 -6.385 150 HG SER 22 HG SER 22 -1.460 4.802 -7.106 151 H ALA 23 H ALA 23 -0.644 7.896 -2.978 152 HA ALA 23 HA ALA 23 1.273 9.769 -4.032 153 1HB ALA 23 HB1 ALA 23 0.163 11.281 -2.675 154 2HB ALA 23 HB2 ALA 23 -1.073 9.993 -2.602 155 3HB ALA 23 HB3 ALA 23 0.218 10.103 -1.370 156 H LEU 24 H LEU 24 1.005 7.983 -0.879 157 HA LEU 24 HA LEU 24 3.559 8.854 0.066 158 1HB LEU 24 HB1 LEU 24 3.224 7.374 1.862 159 2HB LEU 24 HB2 LEU 24 1.621 7.922 1.399 160 HG LEU 24 HG LEU 24 2.132 5.498 -0.041 161 1HD1 LEU 24 HD1 LEU 24 2.685 3.950 1.772 162 2HD1 LEU 24 HD1 LEU 24 4.028 4.961 1.224 163 3HD1 LEU 24 HD1 LEU 24 3.208 5.307 2.769 164 1HD2 LEU 24 HD2 LEU 24 0.025 6.516 1.218 165 2HD2 LEU 24 HD2 LEU 24 0.247 4.713 1.060 166 3HD2 LEU 24 HD2 LEU 24 0.667 5.607 2.498 167 H ARG 25 H ARG 25 2.545 6.433 -2.204 168 HA ARG 25 HA ARG 25 4.866 4.769 -2.073 169 1HB ARG 25 HB1 ARG 25 2.572 4.263 -3.186 170 2HB ARG 25 HB2 ARG 25 3.134 5.279 -4.447 171 1HG ARG 25 HG1 ARG 25 3.964 3.336 -5.359 172 2HG ARG 25 HG2 ARG 25 5.356 3.707 -4.325 173 1HD ARG 25 HD1 ARG 25 4.487 2.351 -2.534 174 2HD ARG 25 HD2 ARG 25 2.994 2.180 -3.418 175 HE ARG 25 HE ARG 25 4.860 1.193 -5.229 176 1HH1 ARG 25 HH1 ARG 25 5.670 -2.043 -4.024 177 2HH1 ARG 25 HH1 ARG 25 5.589 -1.046 -5.406 178 1HH2 ARG 25 HH2 ARG 25 4.791 -1.219 -1.870 179 2HH2 ARG 25 HH2 ARG 25 4.213 0.373 -1.802 180 H HIS 26 H HIS 26 3.982 7.747 -3.892 181 HA HIS 26 HA HIS 26 6.098 7.677 -5.680 182 1HB HIS 26 HB1 HIS 26 4.178 9.218 -5.840 183 2HB HIS 26 HB2 HIS 26 4.761 10.135 -4.427 184 HD1 HIS 26 HD1 HIS 26 5.441 9.583 -8.129 185 HD2 HIS 26 HD2 HIS 26 6.837 11.788 -4.917 186 HE1 HIS 26 HE1 HIS 26 7.020 11.336 -9.082 187 H TYR 27 H TYR 27 5.898 9.275 -2.478 188 HA TYR 27 HA TYR 27 8.505 10.261 -2.345 189 1HB TYR 27 HB1 TYR 27 6.765 9.153 -0.108 190 2HB TYR 27 HB2 TYR 27 7.967 10.430 -0.065 191 HD1 TYR 27 HD1 TYR 27 6.880 11.737 -2.751 192 HD2 TYR 27 HD2 TYR 27 5.074 10.620 0.895 193 HE1 TYR 27 HE1 TYR 27 5.097 13.350 -3.121 194 HE2 TYR 27 HE2 TYR 27 3.310 12.197 0.629 195 HH TYR 27 HH TYR 27 2.764 14.113 -0.559 196 H ILE 28 H ILE 28 7.079 7.247 -1.029 197 HA ILE 28 HA ILE 28 9.499 6.299 0.062 198 HB ILE 28 HB ILE 28 6.800 5.282 -0.398 199 1HG1 ILE 28 1HG1 ILE 28 7.887 3.443 1.265 200 2HG1 ILE 28 2HG1 ILE 28 9.061 4.757 1.463 201 1HG2 ILE 28 1HG2 ILE 28 7.771 4.001 -2.296 202 2HG2 ILE 28 2HG2 ILE 28 8.750 3.124 -1.089 203 3HG2 ILE 28 3HG2 ILE 28 6.967 3.069 -1.062 204 1HD1 ILE 28 HD1 ILE 28 6.839 6.229 1.707 205 2HD1 ILE 28 HD1 ILE 28 6.164 4.647 2.165 206 3HD1 ILE 28 HD1 ILE 28 7.527 5.328 3.069 207 H ASN 29 H ASN 29 8.593 6.629 -3.214 208 HA ASN 29 HA ASN 29 10.875 4.951 -4.135 209 1HB ASN 29 HB1 ASN 29 8.173 5.244 -5.098 210 2HB ASN 29 HB2 ASN 29 9.175 5.893 -6.316 211 1HD2 ASN 29 HD2 ASN 29 7.766 3.218 -5.288 212 2HD2 ASN 29 HD2 ASN 29 8.847 1.977 -6.001 213 H LEU 30 H LEU 30 11.006 7.655 -2.930 214 HA LEU 30 HA LEU 30 12.708 8.850 -4.964 215 1HB LEU 30 HB1 LEU 30 9.940 9.828 -4.425 216 2HB LEU 30 HB2 LEU 30 11.034 11.046 -4.023 217 HG LEU 30 HG LEU 30 12.065 10.138 -6.529 218 1HD1 LEU 30 HD1 LEU 30 10.309 8.964 -7.418 219 2HD1 LEU 30 HD1 LEU 30 9.099 9.763 -6.391 220 3HD1 LEU 30 HD1 LEU 30 9.722 10.574 -7.813 221 1HD2 LEU 30 HD2 LEU 30 11.697 12.245 -7.198 222 2HD2 LEU 30 HD2 LEU 30 10.135 12.443 -6.355 223 3HD2 LEU 30 HD2 LEU 30 11.669 12.508 -5.470 224 H ALA 31 H ALA 31 12.791 7.607 -2.265 225 HA ALA 31 HA ALA 31 14.726 9.428 -1.154 226 1HB ALA 31 HB1 ALA 31 11.990 9.340 0.120 227 2HB ALA 31 HB2 ALA 31 13.454 9.720 1.054 228 3HB ALA 31 HB3 ALA 31 12.997 10.740 -0.307 229 HA PRO 32 HA PRO 32 15.084 5.001 -0.090 230 1HB PRO 32 HB1 PRO 32 17.855 4.826 -0.652 231 2HB PRO 32 HB2 PRO 32 16.508 4.487 -1.811 232 1HG PRO 32 HG1 PRO 32 18.313 6.827 -1.695 233 2HG PRO 32 HG2 PRO 32 17.316 6.184 -3.067 234 1HD PRO 32 HD1 PRO 32 16.770 8.423 -1.345 235 2HD PRO 32 HD2 PRO 32 15.712 7.756 -2.609 236 H ARG 33 H ARG 33 15.197 4.567 2.016 237 HA ARG 33 HA ARG 33 17.532 5.093 3.554 238 1HB ARG 33 HB1 ARG 33 16.216 7.381 3.416 239 2HB ARG 33 HB2 ARG 33 15.138 6.598 4.564 240 1HG ARG 33 HG1 ARG 33 18.084 6.507 5.077 241 2HG ARG 33 HG2 ARG 33 17.314 8.074 5.247 242 1HD ARG 33 HD1 ARG 33 16.156 7.457 7.178 243 2HD ARG 33 HD2 ARG 33 15.791 5.863 6.596 244 HE ARG 33 HE ARG 33 17.609 4.983 7.614 245 1HH1 ARG 33 HH1 ARG 33 20.393 6.535 9.144 246 2HH1 ARG 33 HH1 ARG 33 19.577 5.039 8.842 247 1HH2 ARG 33 HH2 ARG 33 19.526 8.541 8.228 248 2HH2 ARG 33 HH2 ARG 33 18.072 8.467 7.288 249 H GLN 34 H GLN 34 17.328 2.927 4.093 250 HA GLN 34 HA GLN 34 16.712 1.152 5.309 251 1HB GLN 34 HB1 GLN 34 16.563 2.912 7.170 252 2HB GLN 34 HB2 GLN 34 14.807 3.010 6.874 253 1HG GLN 34 HG1 GLN 34 15.140 1.508 8.675 254 2HG GLN 34 HG2 GLN 34 14.603 0.592 7.262 255 1HE2 GLN 34 1HE2 GLN 34 15.576 -1.401 7.425 256 2HE2 GLN 34 2HE2 GLN 34 17.184 -1.677 7.610 257 H ARG 35 H ARG 35 15.772 0.552 3.184 258 HA ARG 35 HA ARG 35 12.739 0.353 3.304 259 1HB ARG 35 HB1 ARG 35 14.597 0.357 1.021 260 2HB ARG 35 HB2 ARG 35 12.794 0.209 0.920 261 1HG ARG 35 HG1 ARG 35 12.566 2.453 1.896 262 2HG ARG 35 HG2 ARG 35 14.284 2.666 1.978 263 1HD ARG 35 HD1 ARG 35 12.674 2.310 -0.610 264 2HD ARG 35 HD2 ARG 35 13.322 3.786 -0.009 265 HE ARG 35 HE ARG 35 15.515 3.136 -0.598 266 1HH1 ARG 35 HH1 ARG 35 16.580 0.222 -2.231 267 2HH1 ARG 35 HH1 ARG 35 17.022 1.812 -1.733 268 1HH2 ARG 35 HH2 ARG 35 14.326 -0.602 -1.858 269 2HH2 ARG 35 HH2 ARG 35 13.262 0.465 -1.059 270 H TYR 36 H TYR 36 13.954 -1.454 4.855 271 HA TYR 36 HA TYR 36 13.310 -3.924 3.516 272 1HB TYR 36 HB1 TYR 36 15.724 -3.230 2.626 273 2HB TYR 36 HB2 TYR 36 16.250 -3.497 4.252 274 HD1 TYR 36 HD1 TYR 36 16.693 -5.778 4.993 275 HD2 TYR 36 HD2 TYR 36 14.616 -5.031 1.279 276 HE1 TYR 36 HE1 TYR 36 16.965 -8.149 4.375 277 HE2 TYR 36 HE2 TYR 36 15.037 -7.370 0.615 278 HH TYR 36 HH TYR 36 15.987 -9.370 1.189 279 1HN NH2 37 HN1 NH2 37 12.158 -3.047 5.722 280 2HN NH2 37 HN2 NH2 37 12.806 -3.834 7.144
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