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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 | bmrb_id | cing | stage | position | program | type |
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655785 |
6xn9 ![]() ![]() |
30767 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H PGL 1 -8.849 6.774 2.496 2 HA PCA 1 HA PGL 1 -7.147 8.510 1.915 3 HB2 PCA 1 HB1 PGL 1 -7.263 10.217 3.445 4 HB3 PCA 1 HB2 PGL 1 -6.290 9.204 4.547 5 HG2 PCA 1 HG1 PGL 1 -9.159 9.818 4.676 6 HG3 PCA 1 HG2 PGL 1 -8.124 8.965 5.875 7 H GLU 2 H GLU 2 -7.228 5.997 4.207 8 HA GLU 2 HA GLU 2 -4.323 5.580 4.024 9 HB2 GLU 2 HB2 GLU 2 -6.224 4.476 6.082 10 HB3 GLU 2 HB1 GLU 2 -4.478 4.342 6.077 11 HG2 GLU 2 HG2 GLU 2 -4.262 6.715 6.465 12 HG3 GLU 2 HG1 GLU 2 -6.014 6.906 6.371 13 H ALA 3 H ALA 3 -4.216 4.269 2.246 14 HA ALA 3 HA ALA 3 -5.952 1.984 2.030 15 HB1 ALA 3 HB1 ALA 3 -3.518 2.771 0.409 16 HB2 ALA 3 HB2 ALA 3 -5.192 3.126 -0.015 17 HB3 ALA 3 HB3 ALA 3 -4.628 1.456 0.024 18 H PHE 4 H PHE 4 -4.927 -0.194 1.863 19 HA PHE 4 HA PHE 4 -3.347 -0.583 4.231 20 HB2 PHE 4 HB2 PHE 4 -4.296 -2.586 2.189 21 HB3 PHE 4 HB1 PHE 4 -3.660 -2.962 3.780 22 HD1 PHE 4 HD1 PHE 4 -6.525 -2.624 1.909 23 HD2 PHE 4 HD2 PHE 4 -5.005 -1.684 5.763 24 HE1 PHE 4 HE1 PHE 4 -8.813 -2.504 2.781 25 HE2 PHE 4 HE2 PHE 4 -7.290 -1.572 6.639 26 HZ PHE 4 HZ PHE 4 -9.202 -1.992 5.136 27 H CYS 5 H CYS 5 -1.233 -1.015 4.310 28 HA CYS 5 HA CYS 5 0.158 -0.858 1.760 29 HB2 CYS 5 HB2 CYS 5 1.036 -0.019 4.500 30 HB3 CYS 5 HB1 CYS 5 2.022 0.077 3.040 31 H TYR 6 H TYR 6 1.178 -2.442 1.097 32 HA TYR 6 HA TYR 6 2.218 -4.505 2.929 33 HB2 TYR 6 HB2 TYR 6 1.449 -4.784 0.034 34 HB3 TYR 6 HB1 TYR 6 1.856 -6.088 1.150 35 HD1 TYR 6 HD1 TYR 6 -0.785 -3.835 0.030 36 HD2 TYR 6 HD2 TYR 6 0.284 -6.752 2.924 37 HE1 TYR 6 HE1 TYR 6 -3.111 -4.010 0.698 38 HE2 TYR 6 HE2 TYR 6 -2.048 -6.938 3.597 39 HH TYR 6 HH TYR 6 -4.647 -5.403 1.871 40 H SER 7 H SER 7 4.249 -4.399 3.062 41 HA SER 7 HA SER 7 5.919 -2.652 1.647 42 HB2 SER 7 HB2 SER 7 6.564 -5.108 3.217 43 HB3 SER 7 HB1 SER 7 7.760 -3.864 2.779 44 HG SER 7 HG SER 7 6.952 -3.530 4.861 45 H ASP 8 H ASP 8 4.945 -5.843 0.928 46 HA ASP 8 HA ASP 8 6.999 -6.151 -1.148 47 HB2 ASP 8 HB2 ASP 8 6.864 -7.918 0.566 48 HB3 ASP 8 HB1 ASP 8 5.179 -8.181 0.151 49 H ARG 9 H ARG 9 6.244 -6.828 -3.281 50 HA ARG 9 HA ARG 9 3.779 -5.445 -3.879 51 HB2 ARG 9 HB2 ARG 9 5.628 -6.789 -5.850 52 HB3 ARG 9 HB1 ARG 9 4.274 -5.759 -6.255 53 HG2 ARG 9 HG2 ARG 9 6.051 -4.333 -6.548 54 HG3 ARG 9 HG1 ARG 9 5.612 -3.974 -4.878 55 HD2 ARG 9 HD2 ARG 9 8.042 -4.265 -5.179 56 HD3 ARG 9 HD1 ARG 9 7.353 -5.457 -4.071 57 HE ARG 9 HE ARG 9 7.405 -6.392 -6.759 58 HH11 ARG 9 HH11 ARG 9 9.531 -5.960 -3.961 59 HH12 ARG 9 HH12 ARG 9 10.533 -7.275 -4.367 60 HH21 ARG 9 HH21 ARG 9 8.767 -8.158 -7.302 61 HH22 ARG 9 HH22 ARG 9 10.107 -8.544 -6.328 62 H PHE 10 H PHE 10 4.481 -8.601 -3.062 63 HA PHE 10 HA PHE 10 2.408 -9.630 -4.743 64 HB2 PHE 10 HB2 PHE 10 4.193 -11.002 -2.722 65 HB3 PHE 10 HB1 PHE 10 2.928 -11.835 -3.620 66 HD1 PHE 10 HD1 PHE 10 3.172 -12.236 -6.007 67 HD2 PHE 10 HD2 PHE 10 6.225 -10.309 -3.769 68 HE1 PHE 10 HE1 PHE 10 4.751 -12.616 -7.851 69 HE2 PHE 10 HE2 PHE 10 7.821 -10.682 -5.614 70 HZ PHE 10 HZ PHE 10 7.083 -11.835 -7.656 71 H CYS 11 H CYS 11 2.308 -7.775 -2.182 72 HA CYS 11 HA CYS 11 0.491 -6.992 -1.030 73 HB2 CYS 11 HB2 CYS 11 -0.997 -9.239 -2.365 74 HB3 CYS 11 HB1 CYS 11 -1.720 -7.906 -1.480 75 H GLN 12 H GLN 12 2.102 -9.591 -0.079 76 HA GLN 12 HA GLN 12 0.053 -10.305 1.879 77 HB2 GLN 12 HB2 GLN 12 2.304 -12.014 0.848 78 HB3 GLN 12 HB1 GLN 12 1.172 -12.477 2.108 79 HG2 GLN 12 HG2 GLN 12 0.424 -11.783 -0.721 80 HG3 GLN 12 HG1 GLN 12 0.541 -13.416 -0.063 81 HE21 GLN 12 1HE2 GLN 12 -1.750 -11.958 -1.201 82 HE22 GLN 12 2HE2 GLN 12 -2.962 -11.963 0.019 83 H ASN 13 H ASN 13 2.357 -8.244 1.920 84 HA ASN 13 HA ASN 13 3.135 -9.034 4.643 85 HB2 ASN 13 HB2 ASN 13 4.862 -7.413 2.736 86 HB3 ASN 13 HB1 ASN 13 5.193 -7.585 4.450 87 HD21 ASN 13 HD21 ASN 13 6.969 -8.305 2.413 88 HD22 ASN 13 HD22 ASN 13 7.201 -10.009 2.472 89 H TYR 14 H TYR 14 1.390 -8.081 5.510 90 HA TYR 14 HA TYR 14 0.669 -5.351 4.937 91 HB2 TYR 14 HB2 TYR 14 -1.028 -7.087 5.431 92 HB3 TYR 14 HB1 TYR 14 -0.345 -7.292 7.029 93 HD1 TYR 14 HD1 TYR 14 -2.277 -5.000 4.866 94 HD2 TYR 14 HD2 TYR 14 -0.926 -5.801 8.816 95 HE1 TYR 14 HE1 TYR 14 -3.854 -3.354 5.736 96 HE2 TYR 14 HE2 TYR 14 -2.505 -4.138 9.697 97 HH TYR 14 HH TYR 14 -3.756 -2.137 8.902 98 H ILE 15 H ILE 15 1.721 -3.694 5.813 99 HA ILE 15 HA ILE 15 2.886 -4.070 8.489 100 HB ILE 15 HB ILE 15 4.210 -2.014 8.051 101 HG12 ILE 15 HG12 ILE 15 3.224 -2.324 5.196 102 HG13 ILE 15 HG11 ILE 15 2.705 -1.061 6.301 103 HG21 ILE 15 HG21 ILE 15 5.818 -3.106 6.551 104 HG22 ILE 15 HG22 ILE 15 4.591 -4.303 6.137 105 HG23 ILE 15 HG23 ILE 15 5.195 -4.194 7.790 106 HD11 ILE 15 HD11 ILE 15 5.506 -1.473 5.272 107 HD12 ILE 15 HD12 ILE 15 4.988 -0.193 6.372 108 HD13 ILE 15 HD13 ILE 15 4.362 -0.247 4.724 109 H GLY 16 H GLY 16 0.259 -2.751 6.998 110 HA2 GLY 16 HA2 GLY 16 -1.244 -1.883 8.854 111 HA3 GLY 16 HA1 GLY 16 0.000 -0.639 8.994 112 H SER 17 H SER 17 -1.734 0.843 8.468 113 HA SER 17 HA SER 17 -2.016 1.085 5.574 114 HB2 SER 17 HB2 SER 17 -4.331 2.053 6.095 115 HB3 SER 17 HB1 SER 17 -4.162 0.312 6.301 116 HG SER 17 HG SER 17 -4.431 2.328 8.261 117 H ILE 18 H ILE 18 -1.412 3.090 4.854 118 HA ILE 18 HA ILE 18 -1.441 5.352 6.660 119 HB ILE 18 HB ILE 18 0.953 5.949 5.938 120 HG12 ILE 18 HG12 ILE 18 1.062 2.968 5.448 121 HG13 ILE 18 HG11 ILE 18 1.213 4.227 4.235 122 HG21 ILE 18 HG21 ILE 18 0.447 5.482 8.231 123 HG22 ILE 18 HG22 ILE 18 1.996 4.750 7.810 124 HG23 ILE 18 HG23 ILE 18 0.549 3.748 7.933 125 HD11 ILE 18 HD11 ILE 18 3.362 3.260 4.805 126 HD12 ILE 18 HD12 ILE 18 3.123 3.707 6.496 127 HD13 ILE 18 HD13 ILE 18 3.292 4.962 5.262 128 HA PRO 19 HA PRO 19 -2.350 7.317 2.790 129 HB2 PRO 19 HB2 PRO 19 -2.230 9.883 3.534 130 HB3 PRO 19 HB1 PRO 19 -3.499 8.807 4.138 131 HG2 PRO 19 HG2 PRO 19 -1.014 9.764 5.478 132 HG3 PRO 19 HG1 PRO 19 -2.632 9.524 6.155 133 HD2 PRO 19 HD2 PRO 19 -0.531 7.746 6.422 134 HD3 PRO 19 HD1 PRO 19 -2.244 7.325 6.593 135 H ASP 20 H ASP 20 0.636 7.380 4.197 136 HA ASP 20 HA ASP 20 1.899 8.776 1.929 137 HB2 ASP 20 HB2 ASP 20 3.810 9.228 3.408 138 HB3 ASP 20 HB1 ASP 20 2.337 9.852 4.132 139 H CYS 21 H CYS 21 0.924 6.270 1.824 140 HA CYS 21 HA CYS 21 2.475 4.081 2.578 141 HB2 CYS 21 HB2 CYS 21 0.074 4.206 1.716 142 HB3 CYS 21 HB1 CYS 21 0.777 4.195 0.103 143 H CYS 22 H CYS 22 2.790 6.205 -0.190 144 HA CYS 22 HA CYS 22 4.571 4.366 -1.513 145 HB2 CYS 22 HB2 CYS 22 3.464 7.026 -2.367 146 HB3 CYS 22 HB1 CYS 22 4.497 6.000 -3.360 147 H PHE 23 H PHE 23 5.141 6.281 0.944 148 HA PHE 23 HA PHE 23 7.573 7.443 -0.135 149 HB2 PHE 23 HB2 PHE 23 6.144 7.855 2.490 150 HB3 PHE 23 HB1 PHE 23 7.730 8.548 2.146 151 HD1 PHE 23 HD1 PHE 23 4.164 8.610 1.231 152 HD2 PHE 23 HD2 PHE 23 7.968 10.416 0.681 153 HE1 PHE 23 HE1 PHE 23 3.087 10.520 0.106 154 HE2 PHE 23 HE2 PHE 23 6.907 12.326 -0.441 155 HZ PHE 23 HZ PHE 23 4.461 12.381 -0.731 156 H GLY 24 H GLY 24 7.062 4.605 0.350 157 HA2 GLY 24 HA2 GLY 24 9.653 3.914 1.205 158 HA3 GLY 24 HA1 GLY 24 8.411 3.404 2.362 159 H ARG 25 H ARG 25 9.399 1.272 1.470 160 HA ARG 25 HA ARG 25 8.495 0.375 -1.077 161 HB2 ARG 25 HB2 ARG 25 9.072 -1.254 1.415 162 HB3 ARG 25 HB1 ARG 25 8.931 -1.886 -0.213 163 HG2 ARG 25 HG2 ARG 25 10.942 -0.684 -0.865 164 HG3 ARG 25 HG1 ARG 25 11.076 -0.011 0.766 165 HD2 ARG 25 HD2 ARG 25 11.178 -2.346 1.636 166 HD3 ARG 25 HD1 ARG 25 11.212 -2.912 -0.028 167 HE ARG 25 HE ARG 25 13.273 -1.270 -0.046 168 HH11 ARG 25 HH11 ARG 25 12.370 -3.731 2.333 169 HH12 ARG 25 HH12 ARG 25 13.961 -4.070 2.816 170 HH21 ARG 25 HH21 ARG 25 15.478 -1.746 0.625 171 HH22 ARG 25 HH22 ARG 25 15.765 -2.901 1.847 172 H GLY 26 H GLY 26 6.430 -0.146 -1.614 173 HA2 GLY 26 HA2 GLY 26 4.691 -1.395 0.185 174 HA3 GLY 26 HA1 GLY 26 4.367 0.327 0.165 175 H SER 27 H SER 27 2.920 -2.022 -0.644 176 HA SER 27 HA SER 27 2.039 -1.063 -3.257 177 HB2 SER 27 HB2 SER 27 1.628 -3.813 -2.049 178 HB3 SER 27 HB1 SER 27 1.351 -3.315 -3.717 179 HG SER 27 HG SER 27 3.617 -4.101 -2.448 180 H TYR 28 H TYR 28 -0.086 -0.474 -3.148 181 HA TYR 28 HA TYR 28 -1.358 -0.880 -0.547 182 HB2 TYR 28 HB2 TYR 28 -2.468 1.311 -0.755 183 HB3 TYR 28 HB1 TYR 28 -0.720 1.456 -0.706 184 HD1 TYR 28 HD1 TYR 28 -3.740 2.040 -2.662 185 HD2 TYR 28 HD2 TYR 28 0.515 2.072 -2.768 186 HE1 TYR 28 HE1 TYR 28 -3.803 3.373 -4.717 187 HE2 TYR 28 HE2 TYR 28 0.470 3.387 -4.793 188 HH TYR 28 HH TYR 28 -1.026 3.808 -6.640 189 H SER 29 H SER 29 -3.433 -1.354 -0.442 190 HA SER 29 HA SER 29 -5.022 -1.422 -2.853 191 HB2 SER 29 HB2 SER 29 -5.761 -3.746 -2.340 192 HB3 SER 29 HB1 SER 29 -4.046 -3.673 -2.744 193 HG SER 29 HG SER 29 -5.141 -4.644 -0.526 194 H PHE 30 H PHE 30 -7.338 -2.047 -2.137 195 HA PHE 30 HA PHE 30 -7.853 -0.646 0.376 196 HB2 PHE 30 HB2 PHE 30 -9.643 -1.007 -2.051 197 HB3 PHE 30 HB1 PHE 30 -10.021 -0.048 -0.622 198 HD1 PHE 30 HD1 PHE 30 -8.274 -0.121 -3.800 199 HD2 PHE 30 HD2 PHE 30 -8.703 2.023 -0.147 200 HE1 PHE 30 HE1 PHE 30 -7.165 1.841 -4.816 201 HE2 PHE 30 HE2 PHE 30 -7.609 3.971 -1.171 202 HZ PHE 30 HZ PHE 30 -6.841 3.882 -3.495 203 H GLU 31 H GLU 31 -7.268 -3.507 -0.381 204 HA GLU 31 HA GLU 31 -9.427 -4.745 1.150 205 HB2 GLU 31 HB2 GLU 31 -9.810 -5.215 -1.249 206 HB3 GLU 31 HB1 GLU 31 -8.179 -5.848 -1.384 207 HG2 GLU 31 HG2 GLU 31 -9.882 -7.609 -1.275 208 HG3 GLU 31 HG1 GLU 31 -8.730 -7.691 0.057 209 H LEU 32 H LEU 32 -8.740 -6.693 2.246 210 HA LEU 32 HA LEU 32 -6.047 -6.390 3.247 211 HB2 LEU 32 HB2 LEU 32 -8.298 -8.169 4.133 212 HB3 LEU 32 HB1 LEU 32 -6.742 -8.064 4.929 213 HG LEU 32 HG LEU 32 -8.747 -5.824 4.675 214 HD11 LEU 32 HD11 LEU 32 -9.426 -7.553 6.240 215 HD12 LEU 32 HD12 LEU 32 -8.959 -6.073 7.087 216 HD13 LEU 32 HD13 LEU 32 -7.854 -7.451 7.034 217 HD21 LEU 32 HD21 LEU 32 -6.466 -4.977 4.639 218 HD22 LEU 32 HD22 LEU 32 -6.078 -5.922 6.076 219 HD23 LEU 32 HD23 LEU 32 -7.251 -4.608 6.169 220 H GLN 33 H GLN 33 -4.460 -7.331 2.491 221 HA GLN 33 HA GLN 33 -3.129 -8.618 1.253 222 HB2 GLN 33 HB2 GLN 33 -4.324 -10.621 3.157 223 HB3 GLN 33 HB1 GLN 33 -2.892 -10.941 2.187 224 HG2 GLN 33 HG2 GLN 33 -1.742 -9.063 3.242 225 HG3 GLN 33 HG1 GLN 33 -3.177 -8.718 4.200 226 HE21 GLN 33 1HE2 GLN 33 -3.715 -11.540 4.740 227 HE22 GLN 33 2HE2 GLN 33 -2.524 -12.028 5.893 228 HA PRO 34 HA PRO 34 -6.097 -10.424 -1.788 229 HB2 PRO 34 HB2 PRO 34 -5.984 -8.556 -3.696 230 HB3 PRO 34 HB1 PRO 34 -6.951 -8.279 -2.243 231 HG2 PRO 34 HG2 PRO 34 -4.228 -7.253 -2.930 232 HG3 PRO 34 HG1 PRO 34 -5.594 -6.393 -2.196 233 HD2 PRO 34 HD2 PRO 34 -3.476 -7.453 -0.773 234 HD3 PRO 34 HD1 PRO 34 -5.078 -7.129 -0.105 235 HA PRO 35 HA PRO 35 -2.924 -12.132 -4.508 236 HB2 PRO 35 HB2 PRO 35 -3.966 -11.670 -7.053 237 HB3 PRO 35 HB1 PRO 35 -4.350 -13.062 -6.039 238 HG2 PRO 35 HG2 PRO 35 -5.868 -10.526 -6.436 239 HG3 PRO 35 HG1 PRO 35 -6.479 -12.181 -6.273 240 HD2 PRO 35 HD2 PRO 35 -6.613 -10.460 -4.240 241 HD3 PRO 35 HD1 PRO 35 -6.240 -12.171 -3.965 242 HA PRO 36 HA PRO 36 0.101 -9.058 -5.363 243 HB2 PRO 36 HB2 PRO 36 0.956 -10.006 -7.894 244 HB3 PRO 36 HB1 PRO 36 1.664 -10.392 -6.334 245 HG2 PRO 36 HG2 PRO 36 -0.303 -11.918 -7.951 246 HG3 PRO 36 HG1 PRO 36 0.957 -12.514 -6.858 247 HD2 PRO 36 HD2 PRO 36 -1.596 -12.598 -6.152 248 HD3 PRO 36 HD1 PRO 36 -0.356 -12.141 -4.961 249 H TRP 37 H TRP 37 -1.981 -9.735 -8.096 250 HA TRP 37 HA TRP 37 -1.238 -7.355 -9.489 251 HB2 TRP 37 HB2 TRP 37 -3.099 -8.031 -11.062 252 HB3 TRP 37 HB1 TRP 37 -1.754 -9.148 -10.897 253 HD1 TRP 37 HD TRP 37 -5.473 -8.785 -9.796 254 HE1 TRP 37 HE1 TRP 37 -6.388 -11.142 -9.360 255 HE3 TRP 37 3HE TRP 37 -1.157 -11.483 -10.351 256 HZ2 TRP 37 HZ2 TRP 37 -5.429 -13.791 -9.255 257 HZ3 TRP 37 HZ3 TRP 37 -1.248 -13.921 -10.061 258 HH2 TRP 37 HH TRP 37 -3.346 -15.047 -9.523 259 H GLU 38 H GLU 38 -3.399 -7.844 -6.952 260 HA GLU 38 HA GLU 38 -5.295 -5.864 -7.895 261 HB2 GLU 38 HB2 GLU 38 -5.198 -7.534 -5.404 262 HB3 GLU 38 HB1 GLU 38 -6.460 -6.353 -5.746 263 HG2 GLU 38 HG2 GLU 38 -5.787 -8.686 -7.507 264 HG3 GLU 38 HG1 GLU 38 -7.092 -8.698 -6.328 265 H CYS 39 H CYS 39 -2.412 -5.792 -6.241 266 HA CYS 39 HA CYS 39 -3.128 -3.387 -4.741 267 HB2 CYS 39 HB2 CYS 39 -0.489 -4.847 -4.896 268 HB3 CYS 39 HB1 CYS 39 -0.862 -3.488 -3.844 269 H TYR 40 H TYR 40 -1.867 -1.477 -5.016 270 HA TYR 40 HA TYR 40 -0.768 -1.183 -7.717 271 HB2 TYR 40 HB2 TYR 40 -1.502 0.956 -5.701 272 HB3 TYR 40 HB1 TYR 40 -1.055 1.203 -7.379 273 HD1 TYR 40 HD1 TYR 40 -3.702 0.115 -5.095 274 HD2 TYR 40 HD2 TYR 40 -2.677 0.902 -9.144 275 HE1 TYR 40 HE1 TYR 40 -6.075 0.112 -5.683 276 HE2 TYR 40 HE2 TYR 40 -5.050 0.903 -9.747 277 HH TYR 40 HH TYR 40 -7.185 -0.085 -8.809 278 H GLN 41 H GLN 41 1.429 -1.094 -7.773 279 HA GLN 41 HA GLN 41 2.805 -1.010 -5.239 280 HB2 GLN 41 HB2 GLN 41 4.853 -1.542 -6.485 281 HB3 GLN 41 HB1 GLN 41 3.572 -2.672 -6.867 282 HG2 GLN 41 HG2 GLN 41 3.191 -1.535 -8.994 283 HG3 GLN 41 HG1 GLN 41 4.444 -0.360 -8.595 284 HE21 GLN 41 1HE2 GLN 41 5.724 -0.886 -10.323 285 HE22 GLN 41 2HE2 GLN 41 6.599 -2.364 -10.454 286 H CYS 42 H CYS 42 3.893 0.635 -4.439 287 HA CYS 42 HA CYS 42 3.620 3.163 -5.685 288 HB2 CYS 42 HB2 CYS 42 5.045 2.294 -3.180 289 HB3 CYS 42 HB1 CYS 42 4.914 3.969 -3.705 Start of MODEL 2 1 H PCA 1 H PGL 1 -10.073 3.227 3.583 2 HA PCA 1 HA PGL 1 -10.489 5.782 3.432 3 HB2 PCA 1 HB1 PGL 1 -11.060 6.683 5.438 4 HB3 PCA 1 HB2 PGL 1 -9.457 6.240 6.091 5 HG2 PCA 1 HG1 PGL 1 -11.997 4.987 6.656 6 HG3 PCA 1 HG2 PGL 1 -10.364 4.502 7.233 7 H GLU 2 H GLU 2 -8.097 3.685 4.843 8 HA GLU 2 HA GLU 2 -6.017 5.455 3.765 9 HB2 GLU 2 HB2 GLU 2 -5.753 3.519 6.072 10 HB3 GLU 2 HB1 GLU 2 -4.514 4.614 5.476 11 HG2 GLU 2 HG2 GLU 2 -5.933 6.520 6.127 12 HG3 GLU 2 HG1 GLU 2 -7.102 5.385 6.795 13 H ALA 3 H ALA 3 -4.225 4.360 2.787 14 HA ALA 3 HA ALA 3 -5.066 1.994 1.414 15 HB1 ALA 3 HB1 ALA 3 -3.887 3.820 0.247 16 HB2 ALA 3 HB2 ALA 3 -3.043 2.285 0.122 17 HB3 ALA 3 HB3 ALA 3 -2.463 3.518 1.245 18 H PHE 4 H PHE 4 -4.374 -0.004 1.775 19 HA PHE 4 HA PHE 4 -2.844 -0.504 4.175 20 HB2 PHE 4 HB2 PHE 4 -4.105 -2.409 2.190 21 HB3 PHE 4 HB1 PHE 4 -3.387 -2.881 3.720 22 HD1 PHE 4 HD1 PHE 4 -4.452 -1.853 5.865 23 HD2 PHE 4 HD2 PHE 4 -6.320 -1.890 2.054 24 HE1 PHE 4 HE1 PHE 4 -6.612 -1.527 6.930 25 HE2 PHE 4 HE2 PHE 4 -8.500 -1.565 3.128 26 HZ PHE 4 HZ PHE 4 -8.644 -1.384 5.574 27 H CYS 5 H CYS 5 -0.761 -0.771 4.121 28 HA CYS 5 HA CYS 5 0.517 -0.945 1.516 29 HB2 CYS 5 HB2 CYS 5 1.673 -0.182 4.184 30 HB3 CYS 5 HB1 CYS 5 2.466 -0.060 2.617 31 H TYR 6 H TYR 6 1.619 -2.598 0.952 32 HA TYR 6 HA TYR 6 2.476 -4.607 2.935 33 HB2 TYR 6 HB2 TYR 6 1.715 -5.177 0.053 34 HB3 TYR 6 HB1 TYR 6 2.067 -6.335 1.316 35 HD1 TYR 6 HD1 TYR 6 -0.464 -4.012 0.022 36 HD2 TYR 6 HD2 TYR 6 0.399 -6.970 2.946 37 HE1 TYR 6 HE1 TYR 6 -2.821 -4.128 0.580 38 HE2 TYR 6 HE2 TYR 6 -1.967 -7.094 3.524 39 HH TYR 6 HH TYR 6 -4.409 -5.449 1.634 40 H SER 7 H SER 7 4.560 -4.817 2.986 41 HA SER 7 HA SER 7 6.102 -3.298 1.109 42 HB2 SER 7 HB2 SER 7 8.000 -4.024 2.618 43 HB3 SER 7 HB1 SER 7 6.648 -3.151 3.369 44 HG SER 7 HG SER 7 7.288 -5.884 3.563 45 H ASP 8 H ASP 8 4.735 -6.086 0.883 46 HA ASP 8 HA ASP 8 6.812 -7.382 -0.721 47 HB2 ASP 8 HB2 ASP 8 6.159 -8.799 1.102 48 HB3 ASP 8 HB1 ASP 8 4.456 -8.484 0.805 49 H ARG 9 H ARG 9 6.289 -7.855 -2.807 50 HA ARG 9 HA ARG 9 4.124 -6.338 -3.942 51 HB2 ARG 9 HB2 ARG 9 6.391 -7.879 -5.182 52 HB3 ARG 9 HB1 ARG 9 5.066 -7.275 -6.156 53 HG2 ARG 9 HG2 ARG 9 6.908 -5.742 -6.282 54 HG3 ARG 9 HG1 ARG 9 5.590 -4.986 -5.400 55 HD2 ARG 9 HD2 ARG 9 6.752 -5.573 -3.281 56 HD3 ARG 9 HD1 ARG 9 8.091 -6.204 -4.241 57 HE ARG 9 HE ARG 9 7.376 -3.513 -4.887 58 HH11 ARG 9 HH11 ARG 9 9.243 -5.437 -2.569 59 HH12 ARG 9 HH12 ARG 9 10.429 -4.239 -2.338 60 HH21 ARG 9 HH21 ARG 9 8.990 -1.866 -4.499 61 HH22 ARG 9 HH22 ARG 9 10.282 -2.186 -3.440 62 H PHE 10 H PHE 10 4.240 -9.399 -2.687 63 HA PHE 10 HA PHE 10 2.281 -10.359 -4.600 64 HB2 PHE 10 HB2 PHE 10 3.633 -11.842 -2.337 65 HB3 PHE 10 HB1 PHE 10 2.587 -12.549 -3.558 66 HD1 PHE 10 HD1 PHE 10 5.914 -11.837 -2.643 67 HD2 PHE 10 HD2 PHE 10 3.374 -12.282 -6.026 68 HE1 PHE 10 HE1 PHE 10 7.874 -12.252 -4.058 69 HE2 PHE 10 HE2 PHE 10 5.333 -12.694 -7.440 70 HZ PHE 10 HZ PHE 10 7.585 -12.678 -6.460 71 H CYS 11 H CYS 11 2.309 -8.392 -2.157 72 HA CYS 11 HA CYS 11 0.703 -7.497 -0.804 73 HB2 CYS 11 HB2 CYS 11 -1.113 -9.666 -1.883 74 HB3 CYS 11 HB1 CYS 11 -1.600 -8.190 -1.061 75 H GLN 12 H GLN 12 2.403 -9.984 -0.033 76 HA GLN 12 HA GLN 12 0.578 -11.105 1.943 77 HB2 GLN 12 HB2 GLN 12 3.243 -12.112 0.997 78 HB3 GLN 12 HB1 GLN 12 2.253 -12.903 2.214 79 HG2 GLN 12 HG2 GLN 12 1.452 -12.399 -0.649 80 HG3 GLN 12 HG1 GLN 12 1.988 -13.940 0.014 81 HE21 GLN 12 1HE2 GLN 12 0.520 -13.627 2.520 82 HE22 GLN 12 2HE2 GLN 12 -1.137 -13.864 2.136 83 H ASN 13 H ASN 13 2.703 -8.609 2.010 84 HA ASN 13 HA ASN 13 3.292 -9.210 4.830 85 HB2 ASN 13 HB2 ASN 13 5.163 -7.848 2.881 86 HB3 ASN 13 HB1 ASN 13 5.368 -7.733 4.618 87 HD21 ASN 13 HD21 ASN 13 4.624 -10.410 5.233 88 HD22 ASN 13 HD22 ASN 13 5.864 -11.454 4.648 89 H TYR 14 H TYR 14 1.559 -8.183 5.577 90 HA TYR 14 HA TYR 14 0.894 -5.522 4.786 91 HB2 TYR 14 HB2 TYR 14 -0.858 -7.104 5.375 92 HB3 TYR 14 HB1 TYR 14 -0.173 -7.312 6.977 93 HD1 TYR 14 HD1 TYR 14 -1.248 -6.217 8.687 94 HD2 TYR 14 HD2 TYR 14 -1.375 -4.500 4.801 95 HE1 TYR 14 HE1 TYR 14 -2.641 -4.416 9.540 96 HE2 TYR 14 HE2 TYR 14 -2.750 -2.691 5.637 97 HH TYR 14 HH TYR 14 -3.244 -2.114 8.977 98 H ILE 15 H ILE 15 1.992 -3.814 5.507 99 HA ILE 15 HA ILE 15 3.312 -4.004 8.110 100 HB ILE 15 HB ILE 15 4.545 -1.933 7.491 101 HG12 ILE 15 HG12 ILE 15 3.223 -2.311 4.789 102 HG13 ILE 15 HG11 ILE 15 2.899 -0.999 5.913 103 HG21 ILE 15 HG21 ILE 15 6.014 -2.997 5.839 104 HG22 ILE 15 HG22 ILE 15 4.787 -4.236 5.571 105 HG23 ILE 15 HG23 ILE 15 5.559 -4.085 7.150 106 HD11 ILE 15 HD11 ILE 15 5.191 -0.203 5.639 107 HD12 ILE 15 HD12 ILE 15 4.343 -0.285 4.095 108 HD13 ILE 15 HD13 ILE 15 5.516 -1.530 4.524 109 H GLY 16 H GLY 16 0.684 -2.381 6.569 110 HA2 GLY 16 HA2 GLY 16 -0.730 -1.695 8.688 111 HA3 GLY 16 HA1 GLY 16 0.489 -0.428 8.710 112 H SER 17 H SER 17 -1.571 0.839 8.456 113 HA SER 17 HA SER 17 -2.187 1.083 5.622 114 HB2 SER 17 HB2 SER 17 -4.505 1.753 6.472 115 HB3 SER 17 HB1 SER 17 -4.090 0.042 6.551 116 HG SER 17 HG SER 17 -4.992 1.394 8.500 117 H ILE 18 H ILE 18 -1.934 3.038 4.852 118 HA ILE 18 HA ILE 18 -2.227 5.418 6.436 119 HB ILE 18 HB ILE 18 -0.002 6.335 5.603 120 HG12 ILE 18 HG12 ILE 18 0.622 3.408 5.171 121 HG13 ILE 18 HG11 ILE 18 0.518 4.651 3.932 122 HG21 ILE 18 HG21 ILE 18 0.121 4.179 7.689 123 HG22 ILE 18 HG22 ILE 18 -0.244 5.891 7.932 124 HG23 ILE 18 HG23 ILE 18 1.367 5.396 7.416 125 HD11 ILE 18 HD11 ILE 18 2.825 4.085 4.447 126 HD12 ILE 18 HD12 ILE 18 2.551 4.505 6.138 127 HD13 ILE 18 HD13 ILE 18 2.477 5.760 4.895 128 HA PRO 19 HA PRO 19 -3.431 6.541 2.276 129 HB2 PRO 19 HB2 PRO 19 -4.179 9.067 2.689 130 HB3 PRO 19 HB1 PRO 19 -5.071 7.729 3.426 131 HG2 PRO 19 HG2 PRO 19 -3.089 9.583 4.647 132 HG3 PRO 19 HG1 PRO 19 -4.584 8.926 5.337 133 HD2 PRO 19 HD2 PRO 19 -2.005 7.954 5.812 134 HD3 PRO 19 HD1 PRO 19 -3.513 7.070 6.114 135 H ASP 20 H ASP 20 -0.676 7.206 3.611 136 HA ASP 20 HA ASP 20 0.334 9.038 1.516 137 HB2 ASP 20 HB2 ASP 20 1.320 8.704 4.374 138 HB3 ASP 20 HB1 ASP 20 2.058 9.756 3.187 139 H CYS 21 H CYS 21 0.004 6.257 1.347 140 HA CYS 21 HA CYS 21 2.082 4.683 2.354 141 HB2 CYS 21 HB2 CYS 21 -0.185 3.924 1.528 142 HB3 CYS 21 HB1 CYS 21 0.456 4.063 -0.104 143 H CYS 22 H CYS 22 1.892 6.578 -0.592 144 HA CYS 22 HA CYS 22 4.102 5.168 -1.731 145 HB2 CYS 22 HB2 CYS 22 2.529 7.514 -2.744 146 HB3 CYS 22 HB1 CYS 22 3.902 6.814 -3.607 147 H PHE 23 H PHE 23 4.218 7.136 0.717 148 HA PHE 23 HA PHE 23 6.670 8.455 -0.150 149 HB2 PHE 23 HB2 PHE 23 5.128 8.618 2.453 150 HB3 PHE 23 HB1 PHE 23 6.663 9.426 2.179 151 HD1 PHE 23 HD1 PHE 23 6.804 11.274 0.536 152 HD2 PHE 23 HD2 PHE 23 3.111 9.483 1.599 153 HE1 PHE 23 HE1 PHE 23 5.607 13.230 -0.361 154 HE2 PHE 23 HE2 PHE 23 1.894 11.437 0.706 155 HZ PHE 23 HZ PHE 23 3.147 13.312 -0.276 156 H GLY 24 H GLY 24 5.822 5.479 0.715 157 HA2 GLY 24 HA2 GLY 24 8.421 4.935 1.929 158 HA3 GLY 24 HA1 GLY 24 6.953 4.274 2.647 159 H ARG 25 H ARG 25 8.669 2.467 1.966 160 HA ARG 25 HA ARG 25 8.456 1.511 -0.739 161 HB2 ARG 25 HB2 ARG 25 10.417 1.054 0.654 162 HB3 ARG 25 HB1 ARG 25 9.414 0.177 1.792 163 HG2 ARG 25 HG2 ARG 25 8.877 -1.415 -0.080 164 HG3 ARG 25 HG1 ARG 25 10.134 -0.603 -1.017 165 HD2 ARG 25 HD2 ARG 25 10.493 -1.966 1.648 166 HD3 ARG 25 HD1 ARG 25 11.013 -2.588 0.085 167 HE ARG 25 HE ARG 25 12.289 -0.265 0.173 168 HH11 ARG 25 HH11 ARG 25 12.001 -2.827 2.638 169 HH12 ARG 25 HH12 ARG 25 13.527 -2.556 3.311 170 HH21 ARG 25 HH21 ARG 25 14.432 0.109 1.120 171 HH22 ARG 25 HH22 ARG 25 14.942 -0.841 2.428 172 H GLY 26 H GLY 26 6.753 0.292 -1.527 173 HA2 GLY 26 HA2 GLY 26 5.811 -1.963 -0.471 174 HA3 GLY 26 HA1 GLY 26 4.849 -0.752 0.353 175 H SER 27 H SER 27 3.595 -2.529 -0.942 176 HA SER 27 HA SER 27 2.594 -1.370 -3.440 177 HB2 SER 27 HB2 SER 27 1.895 -4.034 -2.174 178 HB3 SER 27 HB1 SER 27 1.718 -3.547 -3.861 179 HG SER 27 HG SER 27 3.714 -4.787 -2.682 180 H TYR 28 H TYR 28 0.209 -1.054 -3.351 181 HA TYR 28 HA TYR 28 -0.841 -1.155 -0.635 182 HB2 TYR 28 HB2 TYR 28 -1.666 1.105 -0.663 183 HB3 TYR 28 HB1 TYR 28 0.063 1.119 -0.938 184 HD1 TYR 28 HD1 TYR 28 -3.209 1.906 -2.312 185 HD2 TYR 28 HD2 TYR 28 0.958 1.747 -3.207 186 HE1 TYR 28 HE1 TYR 28 -3.581 3.295 -4.279 187 HE2 TYR 28 HE2 TYR 28 0.590 3.129 -5.171 188 HH TYR 28 HH TYR 28 -1.179 3.765 -6.681 189 H SER 29 H SER 29 -2.987 -1.372 -0.426 190 HA SER 29 HA SER 29 -4.676 -1.278 -2.779 191 HB2 SER 29 HB2 SER 29 -5.686 -3.472 -2.136 192 HB3 SER 29 HB1 SER 29 -4.002 -3.634 -2.643 193 HG SER 29 HG SER 29 -5.119 -4.318 -0.294 194 H PHE 30 H PHE 30 -7.052 -1.511 -1.931 195 HA PHE 30 HA PHE 30 -7.134 -0.163 0.658 196 HB2 PHE 30 HB2 PHE 30 -9.106 0.023 -1.641 197 HB3 PHE 30 HB1 PHE 30 -9.213 0.910 -0.119 198 HD1 PHE 30 HD1 PHE 30 -7.355 2.539 0.431 199 HD2 PHE 30 HD2 PHE 30 -7.873 0.836 -3.430 200 HE1 PHE 30 HE1 PHE 30 -5.950 4.303 -0.537 201 HE2 PHE 30 HE2 PHE 30 -6.471 2.596 -4.401 202 HZ PHE 30 HZ PHE 30 -5.504 4.338 -2.952 203 H GLU 31 H GLU 31 -7.026 -2.986 -0.045 204 HA GLU 31 HA GLU 31 -9.264 -3.877 1.569 205 HB2 GLU 31 HB2 GLU 31 -9.802 -4.150 -0.912 206 HB3 GLU 31 HB1 GLU 31 -8.478 -5.304 -0.977 207 HG2 GLU 31 HG2 GLU 31 -10.651 -6.397 -0.736 208 HG3 GLU 31 HG1 GLU 31 -9.591 -6.717 0.643 209 H LEU 32 H LEU 32 -8.739 -5.829 2.711 210 HA LEU 32 HA LEU 32 -5.925 -6.093 3.214 211 HB2 LEU 32 HB2 LEU 32 -8.316 -7.398 4.473 212 HB3 LEU 32 HB1 LEU 32 -6.684 -7.889 4.860 213 HG LEU 32 HG LEU 32 -7.488 -6.499 6.589 214 HD11 LEU 32 HD11 LEU 32 -5.163 -6.217 6.060 215 HD12 LEU 32 HD12 LEU 32 -5.861 -4.709 6.644 216 HD13 LEU 32 HD13 LEU 32 -5.551 -4.922 4.923 217 HD21 LEU 32 HD21 LEU 32 -8.076 -4.418 4.502 218 HD22 LEU 32 HD22 LEU 32 -8.189 -4.180 6.244 219 HD23 LEU 32 HD23 LEU 32 -9.270 -5.326 5.438 220 H GLN 33 H GLN 33 -4.606 -7.436 2.502 221 HA GLN 33 HA GLN 33 -3.615 -8.968 1.196 222 HB2 GLN 33 HB2 GLN 33 -5.489 -10.850 2.630 223 HB3 GLN 33 HB1 GLN 33 -3.971 -11.286 1.860 224 HG2 GLN 33 HG2 GLN 33 -2.787 -9.814 3.453 225 HG3 GLN 33 HG1 GLN 33 -4.325 -9.502 4.256 226 HE21 GLN 33 1HE2 GLN 33 -5.301 -11.171 5.411 227 HE22 GLN 33 2HE2 GLN 33 -4.441 -12.567 5.928 228 HA PRO 34 HA PRO 34 -6.741 -9.631 -2.075 229 HB2 PRO 34 HB2 PRO 34 -6.186 -7.611 -3.716 230 HB3 PRO 34 HB1 PRO 34 -7.088 -7.309 -2.226 231 HG2 PRO 34 HG2 PRO 34 -4.227 -6.768 -2.848 232 HG3 PRO 34 HG1 PRO 34 -5.369 -5.812 -1.891 233 HD2 PRO 34 HD2 PRO 34 -3.463 -7.621 -0.888 234 HD3 PRO 34 HD1 PRO 34 -4.812 -6.912 0.014 235 HA PRO 35 HA PRO 35 -3.945 -11.687 -5.004 236 HB2 PRO 35 HB2 PRO 35 -5.048 -10.040 -7.200 237 HB3 PRO 35 HB1 PRO 35 -4.947 -11.793 -7.066 238 HG2 PRO 35 HG2 PRO 35 -7.249 -10.434 -6.779 239 HG3 PRO 35 HG1 PRO 35 -6.923 -11.952 -5.919 240 HD2 PRO 35 HD2 PRO 35 -7.024 -9.178 -4.902 241 HD3 PRO 35 HD1 PRO 35 -7.279 -10.706 -4.048 242 HA PRO 36 HA PRO 36 -0.382 -9.080 -5.308 243 HB2 PRO 36 HB2 PRO 36 0.727 -10.151 -7.654 244 HB3 PRO 36 HB1 PRO 36 0.999 -10.748 -6.018 245 HG2 PRO 36 HG2 PRO 36 -0.887 -11.729 -8.102 246 HG3 PRO 36 HG1 PRO 36 0.050 -12.646 -6.910 247 HD2 PRO 36 HD2 PRO 36 -2.566 -12.239 -6.601 248 HD3 PRO 36 HD1 PRO 36 -1.471 -12.209 -5.204 249 H TRP 37 H TRP 37 -2.197 -9.552 -8.262 250 HA TRP 37 HA TRP 37 -1.151 -7.228 -9.558 251 HB2 TRP 37 HB2 TRP 37 -2.979 -7.708 -11.249 252 HB3 TRP 37 HB1 TRP 37 -1.769 -8.962 -11.021 253 HD1 TRP 37 HD TRP 37 -5.479 -8.214 -10.106 254 HE1 TRP 37 HE1 TRP 37 -6.668 -10.471 -9.762 255 HE3 TRP 37 3HE TRP 37 -1.456 -11.352 -10.512 256 HZ2 TRP 37 HZ2 TRP 37 -6.008 -13.197 -9.659 257 HZ3 TRP 37 HZ3 TRP 37 -1.830 -13.775 -10.272 258 HH2 TRP 37 HH TRP 37 -4.059 -14.671 -9.854 259 H GLU 38 H GLU 38 -3.539 -7.668 -7.229 260 HA GLU 38 HA GLU 38 -5.148 -5.429 -8.078 261 HB2 GLU 38 HB2 GLU 38 -5.290 -7.244 -5.684 262 HB3 GLU 38 HB1 GLU 38 -6.422 -5.929 -5.985 263 HG2 GLU 38 HG2 GLU 38 -5.939 -8.184 -7.901 264 HG3 GLU 38 HG1 GLU 38 -7.207 -8.220 -6.690 265 H CYS 39 H CYS 39 -2.433 -6.064 -6.094 266 HA CYS 39 HA CYS 39 -2.713 -3.667 -4.527 267 HB2 CYS 39 HB2 CYS 39 -0.377 -5.558 -4.893 268 HB3 CYS 39 HB1 CYS 39 -0.343 -4.141 -3.854 269 H TYR 40 H TYR 40 -2.162 -1.730 -5.170 270 HA TYR 40 HA TYR 40 -0.960 -1.353 -7.766 271 HB2 TYR 40 HB2 TYR 40 -1.662 0.726 -5.680 272 HB3 TYR 40 HB1 TYR 40 -1.376 1.000 -7.388 273 HD1 TYR 40 HD1 TYR 40 -3.067 -0.050 -9.042 274 HD2 TYR 40 HD2 TYR 40 -3.798 0.371 -4.875 275 HE1 TYR 40 HE1 TYR 40 -5.476 -0.234 -9.451 276 HE2 TYR 40 HE2 TYR 40 -6.210 0.184 -5.266 277 HH TYR 40 HH TYR 40 -7.513 -0.928 -8.101 278 H GLN 41 H GLN 41 0.964 0.055 -7.928 279 HA GLN 41 HA GLN 41 2.707 -0.292 -5.605 280 HB2 GLN 41 HB2 GLN 41 3.419 -0.603 -8.516 281 HB3 GLN 41 HB1 GLN 41 4.583 -0.601 -7.201 282 HG2 GLN 41 HG2 GLN 41 3.482 -2.592 -6.261 283 HG3 GLN 41 HG1 GLN 41 2.370 -2.589 -7.625 284 HE21 GLN 41 1HE2 GLN 41 5.633 -3.047 -6.631 285 HE22 GLN 41 2HE2 GLN 41 6.157 -3.888 -8.053 286 H CYS 42 H CYS 42 4.148 1.333 -5.190 287 HA CYS 42 HA CYS 42 3.348 3.872 -6.259 288 HB2 CYS 42 HB2 CYS 42 5.265 3.155 -4.030 289 HB3 CYS 42 HB1 CYS 42 4.787 4.796 -4.459 Start of MODEL 3 1 H PCA 1 H PGL 1 -10.162 4.322 2.306 2 HA PCA 1 HA PGL 1 -9.666 6.827 1.950 3 HB2 PCA 1 HB1 PGL 1 -10.391 8.132 3.670 4 HB3 PCA 1 HB2 PGL 1 -9.252 7.313 4.774 5 HG2 PCA 1 HG1 PGL 1 -12.131 6.943 4.550 6 HG3 PCA 1 HG2 PGL 1 -10.992 6.185 5.712 7 H GLU 2 H GLU 2 -8.510 4.349 4.069 8 HA GLU 2 HA GLU 2 -5.784 5.368 3.781 9 HB2 GLU 2 HB2 GLU 2 -6.846 3.225 5.616 10 HB3 GLU 2 HB1 GLU 2 -5.177 3.762 5.531 11 HG2 GLU 2 HG2 GLU 2 -5.877 5.994 6.242 12 HG3 GLU 2 HG1 GLU 2 -7.538 5.410 6.369 13 H ALA 3 H ALA 3 -4.169 4.023 3.041 14 HA ALA 3 HA ALA 3 -5.129 1.793 1.447 15 HB1 ALA 3 HB1 ALA 3 -3.053 2.061 0.215 16 HB2 ALA 3 HB2 ALA 3 -2.563 3.375 1.287 17 HB3 ALA 3 HB3 ALA 3 -3.961 3.571 0.225 18 H PHE 4 H PHE 4 -4.377 -0.173 1.883 19 HA PHE 4 HA PHE 4 -2.875 -0.556 4.329 20 HB2 PHE 4 HB2 PHE 4 -3.966 -2.618 2.384 21 HB3 PHE 4 HB1 PHE 4 -3.426 -2.917 4.028 22 HD1 PHE 4 HD1 PHE 4 -6.181 -2.162 1.936 23 HD2 PHE 4 HD2 PHE 4 -4.806 -1.799 5.935 24 HE1 PHE 4 HE1 PHE 4 -8.496 -1.840 2.711 25 HE2 PHE 4 HE2 PHE 4 -7.104 -1.475 6.705 26 HZ PHE 4 HZ PHE 4 -8.954 -1.499 5.095 27 H CYS 5 H CYS 5 -0.728 -0.790 4.253 28 HA CYS 5 HA CYS 5 0.504 -0.922 1.620 29 HB2 CYS 5 HB2 CYS 5 1.700 -0.186 4.288 30 HB3 CYS 5 HB1 CYS 5 2.471 -0.022 2.715 31 H TYR 6 H TYR 6 1.764 -2.527 1.022 32 HA TYR 6 HA TYR 6 2.532 -4.590 2.972 33 HB2 TYR 6 HB2 TYR 6 1.744 -5.253 0.103 34 HB3 TYR 6 HB1 TYR 6 2.063 -6.333 1.422 35 HD1 TYR 6 HD1 TYR 6 -0.417 -3.986 0.068 36 HD2 TYR 6 HD2 TYR 6 0.374 -6.922 3.035 37 HE1 TYR 6 HE1 TYR 6 -2.777 -4.051 0.613 38 HE2 TYR 6 HE2 TYR 6 -2.015 -6.994 3.598 39 HH TYR 6 HH TYR 6 -4.395 -5.319 1.672 40 H SER 7 H SER 7 4.566 -4.920 3.024 41 HA SER 7 HA SER 7 6.349 -3.522 1.329 42 HB2 SER 7 HB2 SER 7 7.980 -4.910 2.713 43 HB3 SER 7 HB1 SER 7 6.867 -3.837 3.591 44 HG SER 7 HG SER 7 7.018 -6.053 4.416 45 H ASP 8 H ASP 8 5.106 -6.698 1.637 46 HA ASP 8 HA ASP 8 6.789 -7.992 -0.266 47 HB2 ASP 8 HB2 ASP 8 5.577 -9.254 1.459 48 HB3 ASP 8 HB1 ASP 8 4.049 -8.765 0.737 49 H ARG 9 H ARG 9 6.451 -8.342 -2.395 50 HA ARG 9 HA ARG 9 4.917 -6.286 -3.663 51 HB2 ARG 9 HB2 ARG 9 6.511 -8.478 -4.976 52 HB3 ARG 9 HB1 ARG 9 5.990 -6.971 -5.704 53 HG2 ARG 9 HG2 ARG 9 8.065 -7.339 -3.546 54 HG3 ARG 9 HG1 ARG 9 8.323 -6.816 -5.207 55 HD2 ARG 9 HD2 ARG 9 6.799 -5.287 -3.092 56 HD3 ARG 9 HD1 ARG 9 8.453 -4.967 -3.595 57 HE ARG 9 HE ARG 9 6.608 -4.905 -5.763 58 HH11 ARG 9 HH11 ARG 9 7.870 -2.973 -3.076 59 HH12 ARG 9 HH12 ARG 9 7.602 -1.478 -3.860 60 HH21 ARG 9 HH21 ARG 9 6.267 -2.813 -6.831 61 HH22 ARG 9 HH22 ARG 9 6.713 -1.400 -6.022 62 H PHE 10 H PHE 10 4.122 -9.378 -2.636 63 HA PHE 10 HA PHE 10 2.185 -9.678 -4.779 64 HB2 PHE 10 HB2 PHE 10 3.276 -11.772 -2.887 65 HB3 PHE 10 HB1 PHE 10 2.119 -12.059 -4.183 66 HD1 PHE 10 HD1 PHE 10 5.600 -11.537 -3.326 67 HD2 PHE 10 HD2 PHE 10 2.836 -11.910 -6.537 68 HE1 PHE 10 HE1 PHE 10 7.463 -11.912 -4.883 69 HE2 PHE 10 HE2 PHE 10 4.690 -12.284 -8.092 70 HZ PHE 10 HZ PHE 10 7.012 -12.286 -7.271 71 H CYS 11 H CYS 11 2.238 -8.121 -2.121 72 HA CYS 11 HA CYS 11 0.570 -7.264 -0.765 73 HB2 CYS 11 HB2 CYS 11 -1.278 -9.367 -1.911 74 HB3 CYS 11 HB1 CYS 11 -1.720 -7.896 -1.057 75 H GLN 12 H GLN 12 2.196 -9.833 -0.158 76 HA GLN 12 HA GLN 12 0.420 -11.270 1.605 77 HB2 GLN 12 HB2 GLN 12 3.370 -11.608 1.136 78 HB3 GLN 12 HB1 GLN 12 2.331 -12.721 2.016 79 HG2 GLN 12 HG2 GLN 12 1.095 -13.227 0.022 80 HG3 GLN 12 HG1 GLN 12 1.968 -11.989 -0.878 81 HE21 GLN 12 1HE2 GLN 12 4.139 -12.318 -1.309 82 HE22 GLN 12 2HE2 GLN 12 4.826 -13.897 -1.407 83 H ASN 13 H ASN 13 2.743 -8.705 2.014 84 HA ASN 13 HA ASN 13 2.832 -9.345 4.892 85 HB2 ASN 13 HB2 ASN 13 4.944 -7.926 3.281 86 HB3 ASN 13 HB1 ASN 13 4.972 -8.101 5.026 87 HD21 ASN 13 HD21 ASN 13 6.890 -9.015 3.101 88 HD22 ASN 13 HD22 ASN 13 6.974 -10.727 3.279 89 H TYR 14 H TYR 14 1.300 -8.174 5.738 90 HA TYR 14 HA TYR 14 0.722 -5.483 4.942 91 HB2 TYR 14 HB2 TYR 14 -1.068 -6.930 5.706 92 HB3 TYR 14 HB1 TYR 14 -0.243 -7.202 7.232 93 HD1 TYR 14 HD1 TYR 14 -0.601 -5.763 9.064 94 HD2 TYR 14 HD2 TYR 14 -1.957 -4.610 5.204 95 HE1 TYR 14 HE1 TYR 14 -1.822 -3.907 10.063 96 HE2 TYR 14 HE2 TYR 14 -3.174 -2.746 6.189 97 HH TYR 14 HH TYR 14 -4.176 -2.137 8.488 98 H ILE 15 H ILE 15 1.823 -3.762 5.596 99 HA ILE 15 HA ILE 15 3.299 -3.970 8.129 100 HB ILE 15 HB ILE 15 4.846 -2.242 7.267 101 HG12 ILE 15 HG12 ILE 15 3.348 -2.626 4.659 102 HG13 ILE 15 HG11 ILE 15 3.319 -1.177 5.651 103 HG21 ILE 15 HG21 ILE 15 4.599 -4.684 5.518 104 HG22 ILE 15 HG22 ILE 15 5.383 -4.612 7.091 105 HG23 ILE 15 HG23 ILE 15 6.054 -3.708 5.731 106 HD11 ILE 15 HD11 ILE 15 4.762 -0.894 3.740 107 HD12 ILE 15 HD12 ILE 15 5.702 -2.308 4.211 108 HD13 ILE 15 HD13 ILE 15 5.719 -0.865 5.223 109 H GLY 16 H GLY 16 0.540 -2.720 7.076 110 HA2 GLY 16 HA2 GLY 16 -0.425 -1.391 9.013 111 HA3 GLY 16 HA1 GLY 16 0.850 -0.241 8.628 112 H SER 17 H SER 17 -1.597 0.762 8.595 113 HA SER 17 HA SER 17 -2.162 1.017 5.755 114 HB2 SER 17 HB2 SER 17 -4.560 1.412 6.423 115 HB3 SER 17 HB1 SER 17 -3.982 -0.232 6.684 116 HG SER 17 HG SER 17 -5.150 0.487 8.448 117 H ILE 18 H ILE 18 -2.149 3.019 5.041 118 HA ILE 18 HA ILE 18 -2.464 5.238 6.857 119 HB ILE 18 HB ILE 18 -0.435 6.349 5.797 120 HG12 ILE 18 HG12 ILE 18 0.267 3.475 5.195 121 HG13 ILE 18 HG11 ILE 18 0.067 4.786 4.040 122 HG21 ILE 18 HG21 ILE 18 -0.449 5.841 8.111 123 HG22 ILE 18 HG22 ILE 18 1.138 5.424 7.455 124 HG23 ILE 18 HG23 ILE 18 -0.038 4.154 7.800 125 HD11 ILE 18 HD11 ILE 18 2.234 4.575 6.118 126 HD12 ILE 18 HD12 ILE 18 2.046 5.886 4.949 127 HD13 ILE 18 HD13 ILE 18 2.409 4.252 4.394 128 HA PRO 19 HA PRO 19 -4.482 6.886 3.313 129 HB2 PRO 19 HB2 PRO 19 -4.318 9.547 3.835 130 HB3 PRO 19 HB1 PRO 19 -5.409 8.466 4.707 131 HG2 PRO 19 HG2 PRO 19 -2.726 9.505 5.515 132 HG3 PRO 19 HG1 PRO 19 -4.199 9.348 6.492 133 HD2 PRO 19 HD2 PRO 19 -2.159 7.575 6.620 134 HD3 PRO 19 HD1 PRO 19 -3.842 7.089 6.861 135 H ASP 20 H ASP 20 -1.230 7.727 4.069 136 HA ASP 20 HA ASP 20 -0.765 8.446 1.257 137 HB2 ASP 20 HB2 ASP 20 0.732 9.573 3.636 138 HB3 ASP 20 HB1 ASP 20 1.023 9.953 1.948 139 H CYS 21 H CYS 21 -0.185 6.396 0.758 140 HA CYS 21 HA CYS 21 1.661 4.978 2.488 141 HB2 CYS 21 HB2 CYS 21 -0.378 3.872 1.609 142 HB3 CYS 21 HB1 CYS 21 0.269 4.023 -0.018 143 H CYS 22 H CYS 22 1.916 6.943 -0.289 144 HA CYS 22 HA CYS 22 4.067 5.376 -1.363 145 HB2 CYS 22 HB2 CYS 22 2.765 7.871 -2.433 146 HB3 CYS 22 HB1 CYS 22 4.136 7.074 -3.203 147 H PHE 23 H PHE 23 4.160 7.112 1.149 148 HA PHE 23 HA PHE 23 6.693 8.404 0.610 149 HB2 PHE 23 HB2 PHE 23 5.021 8.149 3.111 150 HB3 PHE 23 HB1 PHE 23 6.640 8.839 3.141 151 HD1 PHE 23 HD1 PHE 23 7.106 10.955 2.013 152 HD2 PHE 23 HD2 PHE 23 3.160 9.371 2.189 153 HE1 PHE 23 HE1 PHE 23 6.204 13.146 1.377 154 HE2 PHE 23 HE2 PHE 23 2.257 11.572 1.546 155 HZ PHE 23 HZ PHE 23 3.778 13.455 1.143 156 H GLY 24 H GLY 24 5.651 5.368 1.027 157 HA2 GLY 24 HA2 GLY 24 8.304 4.479 1.860 158 HA3 GLY 24 HA1 GLY 24 6.838 3.705 2.468 159 H ARG 25 H ARG 25 9.087 2.843 0.574 160 HA ARG 25 HA ARG 25 7.644 2.361 -1.863 161 HB2 ARG 25 HB2 ARG 25 10.276 1.230 -0.888 162 HB3 ARG 25 HB1 ARG 25 9.599 0.952 -2.485 163 HG2 ARG 25 HG2 ARG 25 10.429 3.623 -1.359 164 HG3 ARG 25 HG1 ARG 25 11.313 2.669 -2.553 165 HD2 ARG 25 HD2 ARG 25 9.438 2.886 -4.110 166 HD3 ARG 25 HD1 ARG 25 8.547 3.828 -2.919 167 HE ARG 25 HE ARG 25 11.042 5.001 -3.369 168 HH11 ARG 25 HH11 ARG 25 7.951 4.552 -5.092 169 HH12 ARG 25 HH12 ARG 25 8.107 6.011 -5.972 170 HH21 ARG 25 HH21 ARG 25 11.204 6.979 -4.600 171 HH22 ARG 25 HH22 ARG 25 9.954 7.403 -5.679 172 H GLY 26 H GLY 26 6.365 0.726 -2.327 173 HA2 GLY 26 HA2 GLY 26 6.477 -1.842 -1.546 174 HA3 GLY 26 HA1 GLY 26 5.604 -1.036 -0.243 175 H SER 27 H SER 27 3.946 -2.545 -1.075 176 HA SER 27 HA SER 27 2.563 -1.552 -3.457 177 HB2 SER 27 HB2 SER 27 1.973 -4.082 -1.906 178 HB3 SER 27 HB1 SER 27 1.563 -3.675 -3.574 179 HG SER 27 HG SER 27 3.824 -4.771 -2.532 180 H TYR 28 H TYR 28 0.274 -1.083 -3.171 181 HA TYR 28 HA TYR 28 -0.716 -1.160 -0.443 182 HB2 TYR 28 HB2 TYR 28 -1.438 1.138 -0.395 183 HB3 TYR 28 HB1 TYR 28 0.279 1.092 -0.705 184 HD1 TYR 28 HD1 TYR 28 -2.931 2.262 -1.876 185 HD2 TYR 28 HD2 TYR 28 1.094 1.559 -3.080 186 HE1 TYR 28 HE1 TYR 28 -3.244 3.761 -3.771 187 HE2 TYR 28 HE2 TYR 28 0.787 3.056 -4.981 188 HH TYR 28 HH TYR 28 -1.066 3.906 -6.344 189 H SER 29 H SER 29 -2.913 -1.299 -0.277 190 HA SER 29 HA SER 29 -4.497 -1.109 -2.702 191 HB2 SER 29 HB2 SER 29 -5.521 -3.344 -2.228 192 HB3 SER 29 HB1 SER 29 -3.820 -3.453 -2.682 193 HG SER 29 HG SER 29 -4.988 -4.307 -0.422 194 H PHE 30 H PHE 30 -6.862 -1.378 -2.070 195 HA PHE 30 HA PHE 30 -7.258 -0.201 0.584 196 HB2 PHE 30 HB2 PHE 30 -9.039 -0.080 -1.863 197 HB3 PHE 30 HB1 PHE 30 -9.342 0.733 -0.327 198 HD1 PHE 30 HD1 PHE 30 -7.849 1.009 -3.531 199 HD2 PHE 30 HD2 PHE 30 -7.546 2.407 0.477 200 HE1 PHE 30 HE1 PHE 30 -6.513 2.920 -4.291 201 HE2 PHE 30 HE2 PHE 30 -6.227 4.320 -0.288 202 HZ PHE 30 HZ PHE 30 -5.703 4.579 -2.672 203 H GLU 31 H GLU 31 -6.968 -2.986 -0.351 204 HA GLU 31 HA GLU 31 -9.265 -4.108 1.049 205 HB2 GLU 31 HB2 GLU 31 -8.083 -5.227 -1.516 206 HB3 GLU 31 HB1 GLU 31 -9.349 -5.988 -0.562 207 HG2 GLU 31 HG2 GLU 31 -10.806 -4.065 -0.991 208 HG3 GLU 31 HG1 GLU 31 -9.547 -3.344 -1.984 209 H LEU 32 H LEU 32 -8.708 -5.847 2.356 210 HA LEU 32 HA LEU 32 -5.939 -5.986 3.068 211 HB2 LEU 32 HB2 LEU 32 -8.416 -7.192 4.234 212 HB3 LEU 32 HB1 LEU 32 -6.823 -7.651 4.796 213 HG LEU 32 HG LEU 32 -7.873 -4.818 4.852 214 HD11 LEU 32 HD11 LEU 32 -9.164 -6.255 6.328 215 HD12 LEU 32 HD12 LEU 32 -8.103 -5.193 7.258 216 HD13 LEU 32 HD13 LEU 32 -7.675 -6.890 7.024 217 HD21 LEU 32 HD21 LEU 32 -5.434 -4.977 4.769 218 HD22 LEU 32 HD22 LEU 32 -5.460 -6.127 6.104 219 HD23 LEU 32 HD23 LEU 32 -5.978 -4.464 6.365 220 H GLN 33 H GLN 33 -4.555 -7.237 2.369 221 HA GLN 33 HA GLN 33 -3.512 -8.742 1.085 222 HB2 GLN 33 HB2 GLN 33 -5.123 -10.580 2.846 223 HB3 GLN 33 HB1 GLN 33 -3.731 -11.076 1.893 224 HG2 GLN 33 HG2 GLN 33 -2.311 -9.555 3.144 225 HG3 GLN 33 HG1 GLN 33 -3.706 -9.011 4.076 226 HE21 GLN 33 1HE2 GLN 33 -1.466 -11.599 3.525 227 HE22 GLN 33 2HE2 GLN 33 -1.865 -12.496 4.930 228 HA PRO 34 HA PRO 34 -6.665 -9.919 -1.981 229 HB2 PRO 34 HB2 PRO 34 -6.301 -8.003 -3.807 230 HB3 PRO 34 HB1 PRO 34 -7.243 -7.666 -2.354 231 HG2 PRO 34 HG2 PRO 34 -4.451 -6.872 -3.021 232 HG3 PRO 34 HG1 PRO 34 -5.692 -5.976 -2.130 233 HD2 PRO 34 HD2 PRO 34 -3.602 -7.479 -1.011 234 HD3 PRO 34 HD1 PRO 34 -5.023 -6.864 -0.154 235 HA PRO 35 HA PRO 35 -3.603 -11.918 -4.586 236 HB2 PRO 35 HB2 PRO 35 -4.540 -11.362 -7.168 237 HB3 PRO 35 HB1 PRO 35 -5.020 -12.741 -6.181 238 HG2 PRO 35 HG2 PRO 35 -6.428 -10.180 -6.671 239 HG3 PRO 35 HG1 PRO 35 -7.093 -11.792 -6.382 240 HD2 PRO 35 HD2 PRO 35 -7.101 -9.851 -4.498 241 HD3 PRO 35 HD1 PRO 35 -6.972 -11.574 -4.104 242 HA PRO 36 HA PRO 36 -0.326 -9.103 -5.308 243 HB2 PRO 36 HB2 PRO 36 0.562 -10.101 -7.804 244 HB3 PRO 36 HB1 PRO 36 1.173 -10.525 -6.206 245 HG2 PRO 36 HG2 PRO 36 -0.813 -11.928 -7.910 246 HG3 PRO 36 HG1 PRO 36 0.352 -12.600 -6.754 247 HD2 PRO 36 HD2 PRO 36 -2.236 -12.496 -6.204 248 HD3 PRO 36 HD1 PRO 36 -1.034 -12.148 -4.935 249 H TRP 37 H TRP 37 -2.390 -9.559 -8.120 250 HA TRP 37 HA TRP 37 -1.403 -7.244 -9.480 251 HB2 TRP 37 HB2 TRP 37 -3.331 -7.653 -11.050 252 HB3 TRP 37 HB1 TRP 37 -2.179 -8.971 -10.884 253 HD1 TRP 37 HD TRP 37 -5.786 -8.018 -9.783 254 HE1 TRP 37 HE1 TRP 37 -7.089 -10.182 -9.407 255 HE3 TRP 37 3HE TRP 37 -1.972 -11.374 -10.373 256 HZ2 TRP 37 HZ2 TRP 37 -6.580 -12.972 -9.350 257 HZ3 TRP 37 HZ3 TRP 37 -2.467 -13.769 -10.126 258 HH2 TRP 37 HH TRP 37 -4.725 -14.546 -9.627 259 H GLU 38 H GLU 38 -3.640 -7.623 -6.997 260 HA GLU 38 HA GLU 38 -5.315 -5.398 -7.745 261 HB2 GLU 38 HB2 GLU 38 -5.208 -7.156 -5.325 262 HB3 GLU 38 HB1 GLU 38 -6.419 -5.903 -5.582 263 HG2 GLU 38 HG2 GLU 38 -5.954 -8.160 -7.494 264 HG3 GLU 38 HG1 GLU 38 -7.116 -8.266 -6.183 265 H CYS 39 H CYS 39 -2.389 -5.813 -6.096 266 HA CYS 39 HA CYS 39 -2.787 -3.409 -4.515 267 HB2 CYS 39 HB2 CYS 39 -0.375 -5.210 -4.737 268 HB3 CYS 39 HB1 CYS 39 -0.490 -3.787 -3.709 269 H TYR 40 H TYR 40 -1.971 -1.509 -4.950 270 HA TYR 40 HA TYR 40 -0.821 -1.066 -7.578 271 HB2 TYR 40 HB2 TYR 40 -1.410 0.982 -5.430 272 HB3 TYR 40 HB1 TYR 40 -1.287 1.237 -7.163 273 HD1 TYR 40 HD1 TYR 40 -3.470 0.629 -4.428 274 HD2 TYR 40 HD2 TYR 40 -3.129 0.191 -8.635 275 HE1 TYR 40 HE1 TYR 40 -5.898 0.405 -4.585 276 HE2 TYR 40 HE2 TYR 40 -5.566 -0.036 -8.813 277 HH TYR 40 HH TYR 40 -7.454 -0.711 -7.375 278 H GLN 41 H GLN 41 1.139 0.518 -7.490 279 HA GLN 41 HA GLN 41 2.844 -0.253 -5.229 280 HB2 GLN 41 HB2 GLN 41 3.665 -0.077 -8.132 281 HB3 GLN 41 HB1 GLN 41 4.707 -0.513 -6.783 282 HG2 GLN 41 HG2 GLN 41 3.390 -2.511 -6.387 283 HG3 GLN 41 HG1 GLN 41 2.298 -2.070 -7.693 284 HE21 GLN 41 1HE2 GLN 41 2.701 -3.905 -8.835 285 HE22 GLN 41 2HE2 GLN 41 4.192 -4.205 -9.653 286 H CYS 42 H CYS 42 4.266 1.327 -4.521 287 HA CYS 42 HA CYS 42 3.779 3.995 -5.578 288 HB2 CYS 42 HB2 CYS 42 5.041 3.080 -2.992 289 HB3 CYS 42 HB1 CYS 42 4.954 4.763 -3.496 Start of MODEL 4 1 H PCA 1 H PGL 1 -10.899 2.828 1.864 2 HA PCA 1 HA PGL 1 -10.597 5.314 1.430 3 HB2 PCA 1 HB1 PGL 1 -11.718 6.573 2.971 4 HB3 PCA 1 HB2 PGL 1 -10.493 6.104 4.180 5 HG2 PCA 1 HG1 PGL 1 -13.243 5.179 3.962 6 HG3 PCA 1 HG2 PGL 1 -12.011 4.768 5.202 7 H GLU 2 H GLU 2 -9.390 3.041 3.672 8 HA GLU 2 HA GLU 2 -6.895 4.468 4.128 9 HB2 GLU 2 HB2 GLU 2 -7.831 1.784 5.151 10 HB3 GLU 2 HB1 GLU 2 -6.375 2.627 5.651 11 HG2 GLU 2 HG2 GLU 2 -9.215 3.495 6.118 12 HG3 GLU 2 HG1 GLU 2 -8.070 2.902 7.322 13 H ALA 3 H ALA 3 -5.015 3.923 3.146 14 HA ALA 3 HA ALA 3 -5.137 1.829 1.147 15 HB1 ALA 3 HB1 ALA 3 -2.913 2.671 0.484 16 HB2 ALA 3 HB2 ALA 3 -2.940 3.799 1.835 17 HB3 ALA 3 HB3 ALA 3 -4.100 3.971 0.519 18 H PHE 4 H PHE 4 -4.574 -0.128 1.684 19 HA PHE 4 HA PHE 4 -3.170 -0.611 4.168 20 HB2 PHE 4 HB2 PHE 4 -4.313 -2.529 2.134 21 HB3 PHE 4 HB1 PHE 4 -3.693 -2.983 3.712 22 HD1 PHE 4 HD1 PHE 4 -4.853 -1.422 5.675 23 HD2 PHE 4 HD2 PHE 4 -6.560 -2.507 1.940 24 HE1 PHE 4 HE1 PHE 4 -7.102 -1.100 6.613 25 HE2 PHE 4 HE2 PHE 4 -8.811 -2.183 2.868 26 HZ PHE 4 HZ PHE 4 -9.090 -1.485 5.192 27 H CYS 5 H CYS 5 -1.070 -0.795 4.195 28 HA CYS 5 HA CYS 5 0.275 -0.948 1.629 29 HB2 CYS 5 HB2 CYS 5 1.354 -0.108 4.303 30 HB3 CYS 5 HB1 CYS 5 2.142 0.069 2.737 31 H TYR 6 H TYR 6 1.382 -2.582 1.080 32 HA TYR 6 HA TYR 6 2.258 -4.550 3.063 33 HB2 TYR 6 HB2 TYR 6 1.608 -4.982 0.119 34 HB3 TYR 6 HB1 TYR 6 2.065 -6.221 1.278 35 HD1 TYR 6 HD1 TYR 6 -0.630 -4.023 0.138 36 HD2 TYR 6 HD2 TYR 6 0.450 -7.045 2.925 37 HE1 TYR 6 HE1 TYR 6 -2.970 -4.341 0.682 38 HE2 TYR 6 HE2 TYR 6 -1.904 -7.379 3.483 39 HH TYR 6 HH TYR 6 -4.439 -5.814 1.647 40 H SER 7 H SER 7 4.382 -4.909 3.111 41 HA SER 7 HA SER 7 6.031 -2.958 1.860 42 HB2 SER 7 HB2 SER 7 7.807 -4.135 3.182 43 HB3 SER 7 HB1 SER 7 6.399 -3.570 4.100 44 HG SER 7 HG SER 7 7.157 -6.165 3.420 45 H ASP 8 H ASP 8 4.824 -5.647 0.535 46 HA ASP 8 HA ASP 8 7.067 -5.987 -1.273 47 HB2 ASP 8 HB2 ASP 8 7.451 -7.734 0.334 48 HB3 ASP 8 HB1 ASP 8 5.767 -8.218 0.303 49 H ARG 9 H ARG 9 6.414 -6.875 -3.313 50 HA ARG 9 HA ARG 9 3.985 -5.815 -4.224 51 HB2 ARG 9 HB2 ARG 9 6.156 -7.396 -5.467 52 HB3 ARG 9 HB1 ARG 9 4.610 -7.382 -6.284 53 HG2 ARG 9 HG2 ARG 9 6.089 -5.706 -7.206 54 HG3 ARG 9 HG1 ARG 9 4.699 -4.952 -6.446 55 HD2 ARG 9 HD2 ARG 9 6.061 -4.315 -4.536 56 HD3 ARG 9 HD1 ARG 9 7.448 -5.184 -5.206 57 HE ARG 9 HE ARG 9 6.623 -3.457 -7.160 58 HH11 ARG 9 HH11 ARG 9 7.791 -2.967 -3.834 59 HH12 ARG 9 HH12 ARG 9 8.580 -1.505 -4.203 60 HH21 ARG 9 HH21 ARG 9 7.764 -1.458 -7.623 61 HH22 ARG 9 HH22 ARG 9 8.572 -0.637 -6.381 62 H PHE 10 H PHE 10 4.611 -8.988 -2.931 63 HA PHE 10 HA PHE 10 2.448 -10.152 -4.378 64 HB2 PHE 10 HB2 PHE 10 4.161 -11.241 -2.162 65 HB3 PHE 10 HB1 PHE 10 2.817 -12.142 -2.854 66 HD1 PHE 10 HD1 PHE 10 6.159 -10.770 -3.469 67 HD2 PHE 10 HD2 PHE 10 2.953 -13.064 -5.054 68 HE1 PHE 10 HE1 PHE 10 7.629 -11.570 -5.270 69 HE2 PHE 10 HE2 PHE 10 4.413 -13.867 -6.853 70 HZ PHE 10 HZ PHE 10 6.756 -13.121 -6.967 71 H CYS 11 H CYS 11 2.340 -8.047 -1.887 72 HA CYS 11 HA CYS 11 0.575 -7.256 -0.603 73 HB2 CYS 11 HB2 CYS 11 -1.088 -9.338 -2.041 74 HB3 CYS 11 HB1 CYS 11 -1.679 -7.930 -1.170 75 H GLN 12 H GLN 12 2.163 -9.697 0.160 76 HA GLN 12 HA GLN 12 0.262 -10.956 2.014 77 HB2 GLN 12 HB2 GLN 12 2.866 -12.026 0.899 78 HB3 GLN 12 HB1 GLN 12 1.839 -12.845 2.065 79 HG2 GLN 12 HG2 GLN 12 0.083 -13.089 0.482 80 HG3 GLN 12 HG1 GLN 12 0.900 -12.035 -0.666 81 HE21 GLN 12 1HE2 GLN 12 2.638 -14.464 1.162 82 HE22 GLN 12 2HE2 GLN 12 2.938 -15.503 -0.179 83 H ASN 13 H ASN 13 2.193 -8.467 2.174 84 HA ASN 13 HA ASN 13 3.148 -9.190 4.855 85 HB2 ASN 13 HB2 ASN 13 4.774 -7.665 2.793 86 HB3 ASN 13 HB1 ASN 13 5.203 -7.775 4.491 87 HD21 ASN 13 HD21 ASN 13 6.073 -9.706 5.266 88 HD22 ASN 13 HD22 ASN 13 6.570 -10.984 4.224 89 H TYR 14 H TYR 14 1.317 -8.164 5.644 90 HA TYR 14 HA TYR 14 0.645 -5.484 4.918 91 HB2 TYR 14 HB2 TYR 14 -1.041 -7.159 5.525 92 HB3 TYR 14 HB1 TYR 14 -0.336 -7.293 7.124 93 HD1 TYR 14 HD1 TYR 14 -1.120 -5.952 8.864 94 HD2 TYR 14 HD2 TYR 14 -2.045 -4.895 4.854 95 HE1 TYR 14 HE1 TYR 14 -2.684 -4.253 9.682 96 HE2 TYR 14 HE2 TYR 14 -3.605 -3.189 5.664 97 HH TYR 14 HH TYR 14 -4.990 -2.823 7.762 98 H ILE 15 H ILE 15 1.569 -3.715 5.741 99 HA ILE 15 HA ILE 15 2.931 -3.964 8.337 100 HB ILE 15 HB ILE 15 4.228 -1.974 7.765 101 HG12 ILE 15 HG12 ILE 15 2.799 -2.059 5.088 102 HG13 ILE 15 HG11 ILE 15 2.546 -0.848 6.336 103 HG21 ILE 15 HG21 ILE 15 5.590 -2.944 5.972 104 HG22 ILE 15 HG22 ILE 15 4.284 -4.069 5.598 105 HG23 ILE 15 HG23 ILE 15 5.102 -4.158 7.157 106 HD11 ILE 15 HD11 ILE 15 3.956 0.000 4.550 107 HD12 ILE 15 HD12 ILE 15 5.102 -1.314 4.812 108 HD13 ILE 15 HD13 ILE 15 4.859 -0.094 6.062 109 H GLY 16 H GLY 16 0.171 -2.820 6.964 110 HA2 GLY 16 HA2 GLY 16 -1.412 -1.968 8.675 111 HA3 GLY 16 HA1 GLY 16 -0.166 -0.774 9.044 112 H SER 17 H SER 17 -1.833 0.773 8.525 113 HA SER 17 HA SER 17 -1.976 1.255 5.641 114 HB2 SER 17 HB2 SER 17 -4.147 2.413 6.184 115 HB3 SER 17 HB1 SER 17 -4.196 0.670 6.454 116 HG SER 17 HG SER 17 -3.472 2.430 8.509 117 H ILE 18 H ILE 18 -1.129 3.215 5.117 118 HA ILE 18 HA ILE 18 -0.798 5.191 7.202 119 HB ILE 18 HB ILE 18 1.629 5.540 6.495 120 HG12 ILE 18 HG12 ILE 18 1.193 2.816 5.260 121 HG13 ILE 18 HG11 ILE 18 1.605 4.303 4.423 122 HG21 ILE 18 HG21 ILE 18 2.542 3.798 7.957 123 HG22 ILE 18 HG22 ILE 18 1.009 2.933 7.878 124 HG23 ILE 18 HG23 ILE 18 1.082 4.513 8.647 125 HD11 ILE 18 HD11 ILE 18 3.335 2.837 6.380 126 HD12 ILE 18 HD12 ILE 18 3.791 4.301 5.491 127 HD13 ILE 18 HD13 ILE 18 3.499 2.786 4.626 128 HA PRO 19 HA PRO 19 -1.772 7.747 3.628 129 HB2 PRO 19 HB2 PRO 19 -0.691 10.021 5.154 130 HB3 PRO 19 HB1 PRO 19 -2.342 9.745 4.594 131 HG2 PRO 19 HG2 PRO 19 -1.702 9.597 7.192 132 HG3 PRO 19 HG1 PRO 19 -2.918 8.529 6.473 133 HD2 PRO 19 HD2 PRO 19 -0.054 7.949 7.153 134 HD3 PRO 19 HD1 PRO 19 -1.517 6.964 7.410 135 H ASP 20 H ASP 20 1.271 7.450 5.081 136 HA ASP 20 HA ASP 20 2.666 8.892 2.936 137 HB2 ASP 20 HB2 ASP 20 3.744 7.711 5.509 138 HB3 ASP 20 HB1 ASP 20 4.713 8.547 4.312 139 H CYS 21 H CYS 21 1.302 6.339 2.607 140 HA CYS 21 HA CYS 21 2.853 4.038 2.724 141 HB2 CYS 21 HB2 CYS 21 0.347 4.389 2.183 142 HB3 CYS 21 HB1 CYS 21 0.883 4.599 0.522 143 H CYS 22 H CYS 22 2.581 6.463 0.189 144 HA CYS 22 HA CYS 22 4.214 4.926 -1.586 145 HB2 CYS 22 HB2 CYS 22 2.755 7.523 -1.936 146 HB3 CYS 22 HB1 CYS 22 3.701 6.761 -3.205 147 H PHE 23 H PHE 23 5.175 6.619 0.898 148 HA PHE 23 HA PHE 23 7.292 8.029 -0.532 149 HB2 PHE 23 HB2 PHE 23 6.436 8.144 2.364 150 HB3 PHE 23 HB1 PHE 23 7.886 8.938 1.763 151 HD1 PHE 23 HD1 PHE 23 4.226 8.919 1.675 152 HD2 PHE 23 HD2 PHE 23 7.752 10.935 0.443 153 HE1 PHE 23 HE1 PHE 23 2.871 10.873 1.026 154 HE2 PHE 23 HE2 PHE 23 6.409 12.893 -0.216 155 HZ PHE 23 HZ PHE 23 3.968 12.860 0.075 156 H GLY 24 H GLY 24 6.790 5.035 0.319 157 HA2 GLY 24 HA2 GLY 24 9.625 4.504 0.630 158 HA3 GLY 24 HA1 GLY 24 8.531 3.845 1.847 159 H ARG 25 H ARG 25 9.721 1.918 0.726 160 HA ARG 25 HA ARG 25 8.587 1.036 -1.744 161 HB2 ARG 25 HB2 ARG 25 9.648 -1.141 -1.295 162 HB3 ARG 25 HB1 ARG 25 10.787 0.158 -0.992 163 HG2 ARG 25 HG2 ARG 25 10.614 -0.112 1.360 164 HG3 ARG 25 HG1 ARG 25 9.194 -1.138 1.204 165 HD2 ARG 25 HD2 ARG 25 11.083 -2.517 1.742 166 HD3 ARG 25 HD1 ARG 25 10.605 -2.834 0.081 167 HE ARG 25 HE ARG 25 12.630 -0.888 0.123 168 HH11 ARG 25 HH11 ARG 25 12.168 -4.365 0.661 169 HH12 ARG 25 HH12 ARG 25 13.777 -4.791 0.349 170 HH21 ARG 25 HH21 ARG 25 14.843 -1.451 -0.292 171 HH22 ARG 25 HH22 ARG 25 15.368 -3.068 -0.205 172 H GLY 26 H GLY 26 6.639 0.054 -2.075 173 HA2 GLY 26 HA2 GLY 26 5.504 -1.771 -0.370 174 HA3 GLY 26 HA1 GLY 26 4.875 -0.195 0.081 175 H SER 27 H SER 27 3.400 -2.280 -0.832 176 HA SER 27 HA SER 27 2.329 -1.259 -3.369 177 HB2 SER 27 HB2 SER 27 1.873 -4.026 -2.242 178 HB3 SER 27 HB1 SER 27 1.722 -3.468 -3.909 179 HG SER 27 HG SER 27 3.811 -4.516 -2.631 180 H TYR 28 H TYR 28 0.153 -0.666 -3.106 181 HA TYR 28 HA TYR 28 -0.991 -1.256 -0.461 182 HB2 TYR 28 HB2 TYR 28 -1.998 0.921 -0.299 183 HB3 TYR 28 HB1 TYR 28 -0.281 1.130 -0.595 184 HD1 TYR 28 HD1 TYR 28 -3.648 1.767 -1.820 185 HD2 TYR 28 HD2 TYR 28 0.480 1.886 -2.855 186 HE1 TYR 28 HE1 TYR 28 -4.168 3.221 -3.702 187 HE2 TYR 28 HE2 TYR 28 -0.030 3.340 -4.737 188 HH TYR 28 HH TYR 28 -1.882 3.909 -6.144 189 H SER 29 H SER 29 -3.181 -1.540 -0.323 190 HA SER 29 HA SER 29 -4.692 -1.524 -2.806 191 HB2 SER 29 HB2 SER 29 -5.674 -3.723 -2.129 192 HB3 SER 29 HB1 SER 29 -3.955 -3.816 -2.529 193 HG SER 29 HG SER 29 -5.222 -4.338 -0.163 194 H PHE 30 H PHE 30 -7.093 -1.751 -2.228 195 HA PHE 30 HA PHE 30 -7.547 -0.262 0.249 196 HB2 PHE 30 HB2 PHE 30 -9.354 -0.578 -2.165 197 HB3 PHE 30 HB1 PHE 30 -9.693 0.418 -0.753 198 HD1 PHE 30 HD1 PHE 30 -8.026 2.308 -0.227 199 HD2 PHE 30 HD2 PHE 30 -8.214 0.309 -3.978 200 HE1 PHE 30 HE1 PHE 30 -6.849 4.188 -1.286 201 HE2 PHE 30 HE2 PHE 30 -7.039 2.187 -5.042 202 HZ PHE 30 HZ PHE 30 -6.357 4.132 -3.698 203 H GLU 31 H GLU 31 -7.343 -3.240 -0.565 204 HA GLU 31 HA GLU 31 -9.522 -4.158 1.166 205 HB2 GLU 31 HB2 GLU 31 -10.085 -4.662 -1.181 206 HB3 GLU 31 HB1 GLU 31 -8.542 -5.470 -1.390 207 HG2 GLU 31 HG2 GLU 31 -10.449 -7.011 -1.143 208 HG3 GLU 31 HG1 GLU 31 -9.218 -7.222 0.102 209 H LEU 32 H LEU 32 -8.991 -6.080 2.332 210 HA LEU 32 HA LEU 32 -6.162 -6.203 2.965 211 HB2 LEU 32 HB2 LEU 32 -8.593 -7.317 4.318 212 HB3 LEU 32 HB1 LEU 32 -6.963 -7.684 4.840 213 HG LEU 32 HG LEU 32 -8.169 -4.913 4.785 214 HD11 LEU 32 HD11 LEU 32 -7.666 -6.824 7.055 215 HD12 LEU 32 HD12 LEU 32 -9.247 -6.308 6.456 216 HD13 LEU 32 HD13 LEU 32 -8.167 -5.145 7.228 217 HD21 LEU 32 HD21 LEU 32 -5.577 -5.967 5.908 218 HD22 LEU 32 HD22 LEU 32 -6.202 -4.334 6.120 219 HD23 LEU 32 HD23 LEU 32 -5.750 -4.896 4.515 220 H GLN 33 H GLN 33 -4.919 -7.872 2.706 221 HA GLN 33 HA GLN 33 -4.026 -9.686 1.751 222 HB2 GLN 33 HB2 GLN 33 -6.583 -11.003 2.660 223 HB3 GLN 33 HB1 GLN 33 -5.091 -11.827 2.243 224 HG2 GLN 33 HG2 GLN 33 -5.516 -9.936 4.544 225 HG3 GLN 33 HG1 GLN 33 -5.343 -11.687 4.638 226 HE21 GLN 33 1HE2 GLN 33 -3.315 -12.586 4.310 227 HE22 GLN 33 2HE2 GLN 33 -1.863 -11.661 4.443 228 HA PRO 34 HA PRO 34 -6.517 -9.872 -2.145 229 HB2 PRO 34 HB2 PRO 34 -5.706 -7.778 -3.542 230 HB3 PRO 34 HB1 PRO 34 -6.842 -7.538 -2.209 231 HG2 PRO 34 HG2 PRO 34 -3.916 -6.980 -2.323 232 HG3 PRO 34 HG1 PRO 34 -5.198 -6.082 -1.496 233 HD2 PRO 34 HD2 PRO 34 -3.468 -8.004 -0.333 234 HD3 PRO 34 HD1 PRO 34 -4.915 -7.295 0.399 235 HA PRO 35 HA PRO 35 -2.975 -11.597 -4.312 236 HB2 PRO 35 HB2 PRO 35 -3.759 -11.463 -6.927 237 HB3 PRO 35 HB1 PRO 35 -4.401 -12.654 -5.793 238 HG2 PRO 35 HG2 PRO 35 -5.613 -10.117 -6.768 239 HG3 PRO 35 HG1 PRO 35 -6.385 -11.669 -6.419 240 HD2 PRO 35 HD2 PRO 35 -6.460 -9.508 -4.742 241 HD3 PRO 35 HD1 PRO 35 -6.621 -11.187 -4.200 242 HA PRO 36 HA PRO 36 0.029 -8.524 -5.250 243 HB2 PRO 36 HB2 PRO 36 0.857 -9.512 -7.795 244 HB3 PRO 36 HB1 PRO 36 1.646 -9.739 -6.238 245 HG2 PRO 36 HG2 PRO 36 -0.189 -11.535 -7.708 246 HG3 PRO 36 HG1 PRO 36 1.062 -11.935 -6.522 247 HD2 PRO 36 HD2 PRO 36 -1.542 -12.097 -5.939 248 HD3 PRO 36 HD1 PRO 36 -0.356 -11.562 -4.722 249 H TRP 37 H TRP 37 -1.902 -9.295 -8.114 250 HA TRP 37 HA TRP 37 -1.278 -6.874 -9.444 251 HB2 TRP 37 HB2 TRP 37 -3.178 -7.539 -10.998 252 HB3 TRP 37 HB1 TRP 37 -1.832 -8.658 -10.857 253 HD1 TRP 37 HD TRP 37 -5.539 -8.303 -9.792 254 HE1 TRP 37 HE1 TRP 37 -6.455 -10.642 -9.299 255 HE3 TRP 37 3HE TRP 37 -1.197 -10.982 -10.219 256 HZ2 TRP 37 HZ2 TRP 37 -5.476 -13.298 -9.122 257 HZ3 TRP 37 HZ3 TRP 37 -1.279 -13.417 -9.861 258 HH2 TRP 37 HH TRP 37 -3.374 -14.543 -9.329 259 H GLU 38 H GLU 38 -3.435 -7.465 -6.912 260 HA GLU 38 HA GLU 38 -5.155 -5.260 -7.665 261 HB2 GLU 38 HB2 GLU 38 -5.252 -7.206 -5.385 262 HB3 GLU 38 HB1 GLU 38 -6.408 -5.891 -5.583 263 HG2 GLU 38 HG2 GLU 38 -5.928 -8.172 -7.484 264 HG3 GLU 38 HG1 GLU 38 -7.334 -7.980 -6.439 265 H CYS 39 H CYS 39 -2.255 -5.632 -6.163 266 HA CYS 39 HA CYS 39 -2.689 -3.320 -4.446 267 HB2 CYS 39 HB2 CYS 39 -0.268 -5.106 -4.749 268 HB3 CYS 39 HB1 CYS 39 -0.358 -3.699 -3.697 269 H TYR 40 H TYR 40 -1.753 -1.444 -4.858 270 HA TYR 40 HA TYR 40 -0.777 -1.109 -7.587 271 HB2 TYR 40 HB2 TYR 40 -1.719 1.022 -5.663 272 HB3 TYR 40 HB1 TYR 40 -1.522 1.155 -7.410 273 HD1 TYR 40 HD1 TYR 40 -3.021 -0.292 -8.883 274 HD2 TYR 40 HD2 TYR 40 -3.781 0.359 -4.752 275 HE1 TYR 40 HE1 TYR 40 -5.327 -1.014 -9.198 276 HE2 TYR 40 HE2 TYR 40 -6.095 -0.358 -5.057 277 HH TYR 40 HH TYR 40 -7.103 -2.000 -7.764 278 H GLN 41 H GLN 41 1.165 -0.180 -7.948 279 HA GLN 41 HA GLN 41 2.988 -0.165 -5.707 280 HB2 GLN 41 HB2 GLN 41 3.447 0.212 -8.658 281 HB3 GLN 41 HB1 GLN 41 4.724 0.242 -7.456 282 HG2 GLN 41 HG2 GLN 41 4.164 -2.077 -6.842 283 HG3 GLN 41 HG1 GLN 41 2.942 -2.092 -8.111 284 HE21 GLN 41 1HE2 GLN 41 4.594 -0.510 -9.930 285 HE22 GLN 41 2HE2 GLN 41 5.813 -1.566 -10.512 286 H CYS 42 H CYS 42 4.090 1.577 -4.989 287 HA CYS 42 HA CYS 42 2.964 4.165 -5.651 288 HB2 CYS 42 HB2 CYS 42 4.678 3.166 -3.405 289 HB3 CYS 42 HB1 CYS 42 4.323 4.869 -3.654 Start of MODEL 5 1 H PCA 1 H PGL 1 -10.748 1.788 3.316 2 HA PCA 1 HA PGL 1 -11.094 3.993 2.122 3 HB2 PCA 1 HB1 PGL 1 -12.171 5.554 3.369 4 HB3 PCA 1 HB2 PGL 1 -10.810 5.585 4.526 5 HG2 PCA 1 HG1 PGL 1 -13.411 4.249 4.783 6 HG3 PCA 1 HG2 PGL 1 -12.114 4.466 6.009 7 H GLU 2 H GLU 2 -9.152 3.006 4.787 8 HA GLU 2 HA GLU 2 -6.921 4.703 4.227 9 HB2 GLU 2 HB2 GLU 2 -6.873 2.049 5.696 10 HB3 GLU 2 HB1 GLU 2 -5.649 3.299 5.724 11 HG2 GLU 2 HG2 GLU 2 -6.736 3.436 7.787 12 HG3 GLU 2 HG1 GLU 2 -7.369 4.771 6.828 13 H ALA 3 H ALA 3 -5.031 4.164 3.092 14 HA ALA 3 HA ALA 3 -5.294 1.981 1.234 15 HB1 ALA 3 HB1 ALA 3 -3.007 3.920 1.686 16 HB2 ALA 3 HB2 ALA 3 -4.298 4.124 0.503 17 HB3 ALA 3 HB3 ALA 3 -3.154 2.795 0.335 18 H PHE 4 H PHE 4 -4.677 0.047 1.737 19 HA PHE 4 HA PHE 4 -3.291 -0.460 4.215 20 HB2 PHE 4 HB2 PHE 4 -4.344 -2.375 2.134 21 HB3 PHE 4 HB1 PHE 4 -3.823 -2.820 3.748 22 HD1 PHE 4 HD1 PHE 4 -5.090 -1.270 5.644 23 HD2 PHE 4 HD2 PHE 4 -6.576 -2.297 1.797 24 HE1 PHE 4 HE1 PHE 4 -7.399 -0.919 6.439 25 HE2 PHE 4 HE2 PHE 4 -8.875 -1.946 2.585 26 HZ PHE 4 HZ PHE 4 -9.293 -1.264 4.887 27 H CYS 5 H CYS 5 -1.200 -0.725 4.355 28 HA CYS 5 HA CYS 5 0.316 -0.674 1.888 29 HB2 CYS 5 HB2 CYS 5 1.183 -0.238 4.730 30 HB3 CYS 5 HB1 CYS 5 2.130 0.079 3.280 31 H TYR 6 H TYR 6 1.543 -2.257 1.253 32 HA TYR 6 HA TYR 6 2.312 -4.392 3.123 33 HB2 TYR 6 HB2 TYR 6 1.653 -4.955 0.184 34 HB3 TYR 6 HB1 TYR 6 2.039 -6.069 1.443 35 HD1 TYR 6 HD1 TYR 6 -0.643 -3.685 0.451 36 HD2 TYR 6 HD2 TYR 6 0.393 -7.131 2.707 37 HE1 TYR 6 HE1 TYR 6 -2.988 -4.044 0.950 38 HE2 TYR 6 HE2 TYR 6 -1.938 -7.506 3.232 39 HH TYR 6 HH TYR 6 -4.516 -5.664 1.691 40 H SER 7 H SER 7 4.390 -4.607 3.199 41 HA SER 7 HA SER 7 5.994 -2.884 1.613 42 HB2 SER 7 HB2 SER 7 7.859 -3.999 2.900 43 HB3 SER 7 HB1 SER 7 6.539 -3.320 3.875 44 HG SER 7 HG SER 7 7.279 -5.936 3.470 45 H ASP 8 H ASP 8 4.994 -6.119 1.475 46 HA ASP 8 HA ASP 8 6.883 -6.875 -0.573 47 HB2 ASP 8 HB2 ASP 8 6.183 -8.570 1.050 48 HB3 ASP 8 HB1 ASP 8 4.505 -8.358 0.560 49 H ARG 9 H ARG 9 6.460 -7.007 -2.707 50 HA ARG 9 HA ARG 9 4.366 -5.345 -3.716 51 HB2 ARG 9 HB2 ARG 9 6.568 -6.888 -5.063 52 HB3 ARG 9 HB1 ARG 9 5.334 -6.057 -5.980 53 HG2 ARG 9 HG2 ARG 9 7.361 -4.730 -5.875 54 HG3 ARG 9 HG1 ARG 9 6.064 -3.915 -5.013 55 HD2 ARG 9 HD2 ARG 9 7.005 -4.511 -2.900 56 HD3 ARG 9 HD1 ARG 9 8.150 -5.612 -3.663 57 HE ARG 9 HE ARG 9 8.704 -3.225 -4.784 58 HH11 ARG 9 HH11 ARG 9 8.383 -4.095 -1.332 59 HH12 ARG 9 HH12 ARG 9 9.775 -3.253 -0.878 60 HH21 ARG 9 HH21 ARG 9 10.614 -2.094 -4.097 61 HH22 ARG 9 HH22 ARG 9 11.100 -2.123 -2.468 62 H PHE 10 H PHE 10 4.346 -8.590 -2.864 63 HA PHE 10 HA PHE 10 2.347 -9.192 -4.902 64 HB2 PHE 10 HB2 PHE 10 4.027 -11.058 -3.226 65 HB3 PHE 10 HB1 PHE 10 2.860 -11.555 -4.444 66 HD1 PHE 10 HD1 PHE 10 3.306 -11.109 -6.833 67 HD2 PHE 10 HD2 PHE 10 6.206 -10.317 -3.820 68 HE1 PHE 10 HE1 PHE 10 5.049 -10.974 -8.546 69 HE2 PHE 10 HE2 PHE 10 7.955 -10.183 -5.538 70 HZ PHE 10 HZ PHE 10 7.373 -10.512 -7.908 71 H CYS 11 H CYS 11 2.311 -7.799 -2.192 72 HA CYS 11 HA CYS 11 0.685 -7.371 -0.642 73 HB2 CYS 11 HB2 CYS 11 -0.929 -9.663 -1.774 74 HB3 CYS 11 HB1 CYS 11 -1.507 -8.250 -0.898 75 H GLN 12 H GLN 12 2.760 -9.657 -0.391 76 HA GLN 12 HA GLN 12 1.431 -11.440 1.418 77 HB2 GLN 12 HB2 GLN 12 4.263 -11.303 0.459 78 HB3 GLN 12 HB1 GLN 12 3.741 -12.446 1.685 79 HG2 GLN 12 HG2 GLN 12 2.616 -12.245 -1.104 80 HG3 GLN 12 HG1 GLN 12 3.807 -13.426 -0.562 81 HE21 GLN 12 1HE2 GLN 12 2.544 -13.842 2.037 82 HE22 GLN 12 2HE2 GLN 12 1.107 -14.736 1.733 83 H ASN 13 H ASN 13 2.937 -8.425 1.927 84 HA ASN 13 HA ASN 13 3.172 -9.177 4.763 85 HB2 ASN 13 HB2 ASN 13 5.251 -7.624 3.232 86 HB3 ASN 13 HB1 ASN 13 5.126 -7.550 4.980 87 HD21 ASN 13 HD21 ASN 13 7.293 -8.478 3.334 88 HD22 ASN 13 HD22 ASN 13 7.605 -10.097 3.807 89 H TYR 14 H TYR 14 1.330 -8.242 5.372 90 HA TYR 14 HA TYR 14 0.633 -5.582 4.681 91 HB2 TYR 14 HB2 TYR 14 -1.082 -7.230 5.224 92 HB3 TYR 14 HB1 TYR 14 -0.401 -7.450 6.827 93 HD1 TYR 14 HD1 TYR 14 -1.512 -6.436 8.552 94 HD2 TYR 14 HD2 TYR 14 -1.705 -4.636 4.705 95 HE1 TYR 14 HE1 TYR 14 -2.983 -4.719 9.443 96 HE2 TYR 14 HE2 TYR 14 -3.191 -2.896 5.598 97 HH TYR 14 HH TYR 14 -4.797 -2.626 7.531 98 H ILE 15 H ILE 15 1.485 -3.776 5.603 99 HA ILE 15 HA ILE 15 2.858 -4.115 8.187 100 HB ILE 15 HB ILE 15 4.308 -2.217 7.602 101 HG12 ILE 15 HG12 ILE 15 2.964 -2.329 4.886 102 HG13 ILE 15 HG11 ILE 15 2.743 -1.055 6.077 103 HG21 ILE 15 HG21 ILE 15 5.651 -3.356 5.896 104 HG22 ILE 15 HG22 ILE 15 4.284 -4.408 5.532 105 HG23 ILE 15 HG23 ILE 15 5.053 -4.481 7.116 106 HD11 ILE 15 HD11 ILE 15 4.268 -0.370 4.314 107 HD12 ILE 15 HD12 ILE 15 5.323 -1.736 4.679 108 HD13 ILE 15 HD13 ILE 15 5.101 -0.452 5.865 109 H GLY 16 H GLY 16 0.069 -3.035 7.130 110 HA2 GLY 16 HA2 GLY 16 -1.311 -1.961 8.852 111 HA3 GLY 16 HA1 GLY 16 0.015 -0.820 9.077 112 H SER 17 H SER 17 -1.634 0.831 8.617 113 HA SER 17 HA SER 17 -1.679 1.313 5.769 114 HB2 SER 17 HB2 SER 17 -4.089 2.099 6.024 115 HB3 SER 17 HB1 SER 17 -3.834 0.358 6.051 116 HG SER 17 HG SER 17 -3.721 0.676 8.425 117 H ILE 18 H ILE 18 -1.204 3.369 5.306 118 HA ILE 18 HA ILE 18 -1.420 5.415 7.337 119 HB ILE 18 HB ILE 18 0.983 6.130 6.887 120 HG12 ILE 18 HG12 ILE 18 1.228 3.296 5.843 121 HG13 ILE 18 HG11 ILE 18 1.379 4.768 4.896 122 HG21 ILE 18 HG21 ILE 18 1.986 4.609 8.534 123 HG22 ILE 18 HG22 ILE 18 0.575 3.558 8.384 124 HG23 ILE 18 HG23 ILE 18 0.392 5.192 9.017 125 HD11 ILE 18 HD11 ILE 18 3.224 3.906 7.114 126 HD12 ILE 18 HD12 ILE 18 3.391 5.364 6.131 127 HD13 ILE 18 HD13 ILE 18 3.548 3.774 5.386 128 HA PRO 19 HA PRO 19 -2.036 7.817 3.593 129 HB2 PRO 19 HB2 PRO 19 -1.151 10.264 4.849 130 HB3 PRO 19 HB1 PRO 19 -2.805 9.758 4.514 131 HG2 PRO 19 HG2 PRO 19 -1.760 9.990 7.039 132 HG3 PRO 19 HG1 PRO 19 -3.105 8.918 6.623 133 HD2 PRO 19 HD2 PRO 19 -0.218 8.280 7.024 134 HD3 PRO 19 HD1 PRO 19 -1.667 7.366 7.501 135 H ASP 20 H ASP 20 0.865 7.463 5.107 136 HA ASP 20 HA ASP 20 2.427 8.924 3.082 137 HB2 ASP 20 HB2 ASP 20 3.358 7.664 5.681 138 HB3 ASP 20 HB1 ASP 20 4.303 8.712 4.631 139 H CYS 21 H CYS 21 0.991 6.434 2.724 140 HA CYS 21 HA CYS 21 2.442 4.106 3.142 141 HB2 CYS 21 HB2 CYS 21 -0.012 4.382 2.558 142 HB3 CYS 21 HB1 CYS 21 0.512 4.511 0.881 143 H CYS 22 H CYS 22 2.426 6.235 0.315 144 HA CYS 22 HA CYS 22 4.334 4.451 -0.954 145 HB2 CYS 22 HB2 CYS 22 2.746 6.746 -2.063 146 HB3 CYS 22 HB1 CYS 22 3.968 5.858 -2.970 147 H PHE 23 H PHE 23 4.918 6.421 1.281 148 HA PHE 23 HA PHE 23 6.985 7.977 -0.032 149 HB2 PHE 23 HB2 PHE 23 6.034 7.808 2.827 150 HB3 PHE 23 HB1 PHE 23 7.523 8.638 2.396 151 HD1 PHE 23 HD1 PHE 23 3.885 8.593 1.556 152 HD2 PHE 23 HD2 PHE 23 7.445 10.882 1.888 153 HE1 PHE 23 HE1 PHE 23 2.596 10.650 1.131 154 HE2 PHE 23 HE2 PHE 23 6.173 12.937 1.458 155 HZ PHE 23 HZ PHE 23 3.744 12.824 1.080 156 H GLY 24 H GLY 24 6.615 4.927 0.642 157 HA2 GLY 24 HA2 GLY 24 9.462 4.445 0.920 158 HA3 GLY 24 HA1 GLY 24 8.339 3.579 1.975 159 H ARG 25 H ARG 25 9.864 2.140 0.204 160 HA ARG 25 HA ARG 25 8.347 1.693 -2.200 161 HB2 ARG 25 HB2 ARG 25 10.540 -0.012 -1.004 162 HB3 ARG 25 HB1 ARG 25 9.916 -0.130 -2.637 163 HG2 ARG 25 HG2 ARG 25 11.514 2.151 -1.473 164 HG3 ARG 25 HG1 ARG 25 12.049 0.973 -2.665 165 HD2 ARG 25 HD2 ARG 25 9.897 3.051 -3.041 166 HD3 ARG 25 HD1 ARG 25 11.531 3.115 -3.689 167 HE ARG 25 HE ARG 25 10.388 0.757 -4.597 168 HH11 ARG 25 HH11 ARG 25 9.807 4.215 -4.979 169 HH12 ARG 25 HH12 ARG 25 9.129 4.069 -6.534 170 HH21 ARG 25 HH21 ARG 25 9.510 0.550 -6.693 171 HH22 ARG 25 HH22 ARG 25 8.957 1.911 -7.561 172 H GLY 26 H GLY 26 6.857 0.097 -2.580 173 HA2 GLY 26 HA2 GLY 26 6.388 -2.232 -1.394 174 HA3 GLY 26 HA1 GLY 26 5.690 -1.097 -0.243 175 H SER 27 H SER 27 3.664 -2.060 -0.704 176 HA SER 27 HA SER 27 2.446 -1.090 -3.188 177 HB2 SER 27 HB2 SER 27 1.731 -3.663 -1.777 178 HB3 SER 27 HB1 SER 27 1.231 -3.119 -3.379 179 HG SER 27 HG SER 27 3.559 -4.273 -2.511 180 H TYR 28 H TYR 28 0.061 -0.922 -2.901 181 HA TYR 28 HA TYR 28 -0.928 -0.854 -0.193 182 HB2 TYR 28 HB2 TYR 28 -1.877 1.381 -0.399 183 HB3 TYR 28 HB1 TYR 28 -0.137 1.473 -0.598 184 HD1 TYR 28 HD1 TYR 28 0.750 1.627 -3.003 185 HD2 TYR 28 HD2 TYR 28 -3.319 2.335 -2.002 186 HE1 TYR 28 HE1 TYR 28 0.464 2.843 -5.086 187 HE2 TYR 28 HE2 TYR 28 -3.622 3.566 -4.103 188 HH TYR 28 HH TYR 28 -1.429 3.386 -6.623 189 H SER 29 H SER 29 -3.159 -1.125 -0.132 190 HA SER 29 HA SER 29 -4.562 -1.304 -2.671 191 HB2 SER 29 HB2 SER 29 -5.526 -3.495 -2.003 192 HB3 SER 29 HB1 SER 29 -3.778 -3.584 -2.226 193 HG SER 29 HG SER 29 -5.217 -4.169 -0.059 194 H PHE 30 H PHE 30 -6.960 -1.634 -2.166 195 HA PHE 30 HA PHE 30 -7.585 -0.105 0.251 196 HB2 PHE 30 HB2 PHE 30 -9.094 -0.259 -2.370 197 HB3 PHE 30 HB1 PHE 30 -9.636 0.635 -0.953 198 HD1 PHE 30 HD1 PHE 30 -7.998 2.457 -0.070 199 HD2 PHE 30 HD2 PHE 30 -7.827 0.797 -3.989 200 HE1 PHE 30 HE1 PHE 30 -6.734 4.413 -0.842 201 HE2 PHE 30 HE2 PHE 30 -6.558 2.754 -4.766 202 HZ PHE 30 HZ PHE 30 -6.010 4.566 -3.192 203 H GLU 31 H GLU 31 -7.247 -3.000 -0.487 204 HA GLU 31 HA GLU 31 -9.617 -3.990 0.891 205 HB2 GLU 31 HB2 GLU 31 -9.940 -4.424 -1.506 206 HB3 GLU 31 HB1 GLU 31 -8.353 -5.166 -1.591 207 HG2 GLU 31 HG2 GLU 31 -9.111 -6.988 -0.172 208 HG3 GLU 31 HG1 GLU 31 -10.700 -6.238 -0.035 209 H LEU 32 H LEU 32 -9.136 -5.633 2.312 210 HA LEU 32 HA LEU 32 -6.347 -6.004 2.941 211 HB2 LEU 32 HB2 LEU 32 -8.861 -6.985 4.265 212 HB3 LEU 32 HB1 LEU 32 -7.250 -7.333 4.859 213 HG LEU 32 HG LEU 32 -8.386 -4.545 4.591 214 HD11 LEU 32 HD11 LEU 32 -8.076 -6.310 6.993 215 HD12 LEU 32 HD12 LEU 32 -9.609 -5.862 6.237 216 HD13 LEU 32 HD13 LEU 32 -8.605 -4.627 7.012 217 HD21 LEU 32 HD21 LEU 32 -6.503 -3.932 6.001 218 HD22 LEU 32 HD22 LEU 32 -5.941 -4.661 4.501 219 HD23 LEU 32 HD23 LEU 32 -5.937 -5.598 5.998 220 H GLN 33 H GLN 33 -5.183 -7.703 2.601 221 HA GLN 33 HA GLN 33 -4.379 -9.505 1.562 222 HB2 GLN 33 HB2 GLN 33 -6.935 -10.799 2.535 223 HB3 GLN 33 HB1 GLN 33 -5.512 -11.662 1.976 224 HG2 GLN 33 HG2 GLN 33 -5.693 -9.897 4.413 225 HG3 GLN 33 HG1 GLN 33 -5.624 -11.656 4.394 226 HE21 GLN 33 1HE2 GLN 33 -3.669 -12.665 3.943 227 HE22 GLN 33 2HE2 GLN 33 -2.171 -11.829 3.980 228 HA PRO 34 HA PRO 34 -6.869 -9.337 -2.274 229 HB2 PRO 34 HB2 PRO 34 -5.303 -7.433 -3.561 230 HB3 PRO 34 HB1 PRO 34 -6.797 -7.095 -2.685 231 HG2 PRO 34 HG2 PRO 34 -4.169 -6.259 -1.988 232 HG3 PRO 34 HG1 PRO 34 -5.649 -6.051 -1.043 233 HD2 PRO 34 HD2 PRO 34 -3.525 -8.118 -0.807 234 HD3 PRO 34 HD1 PRO 34 -4.576 -7.425 0.449 235 HA PRO 35 HA PRO 35 -4.028 -11.913 -4.653 236 HB2 PRO 35 HB2 PRO 35 -4.915 -10.412 -7.060 237 HB3 PRO 35 HB1 PRO 35 -4.963 -12.148 -6.755 238 HG2 PRO 35 HG2 PRO 35 -7.169 -10.624 -6.722 239 HG3 PRO 35 HG1 PRO 35 -6.986 -12.031 -5.655 240 HD2 PRO 35 HD2 PRO 35 -6.821 -9.128 -5.032 241 HD3 PRO 35 HD1 PRO 35 -7.357 -10.479 -4.017 242 HA PRO 36 HA PRO 36 -0.321 -9.518 -4.912 243 HB2 PRO 36 HB2 PRO 36 0.832 -10.694 -7.188 244 HB3 PRO 36 HB1 PRO 36 1.028 -11.231 -5.518 245 HG2 PRO 36 HG2 PRO 36 -0.813 -12.243 -7.630 246 HG3 PRO 36 HG1 PRO 36 0.032 -13.135 -6.355 247 HD2 PRO 36 HD2 PRO 36 -2.578 -12.612 -6.182 248 HD3 PRO 36 HD1 PRO 36 -1.542 -12.556 -4.742 249 H TRP 37 H TRP 37 -1.992 -9.951 -7.971 250 HA TRP 37 HA TRP 37 -0.730 -7.692 -9.208 251 HB2 TRP 37 HB2 TRP 37 -2.390 -8.132 -11.059 252 HB3 TRP 37 HB1 TRP 37 -1.303 -9.459 -10.674 253 HD1 TRP 37 HD TRP 37 -5.033 -8.429 -10.181 254 HE1 TRP 37 HE1 TRP 37 -6.395 -10.559 -9.873 255 HE3 TRP 37 3HE TRP 37 -1.210 -11.843 -10.012 256 HZ2 TRP 37 HZ2 TRP 37 -5.945 -13.331 -9.577 257 HZ3 TRP 37 HZ3 TRP 37 -1.775 -14.214 -9.705 258 HH2 TRP 37 HH TRP 37 -4.098 -14.937 -9.492 259 H GLU 38 H GLU 38 -3.312 -7.982 -7.060 260 HA GLU 38 HA GLU 38 -4.806 -5.792 -8.172 261 HB2 GLU 38 HB2 GLU 38 -5.239 -7.573 -5.814 262 HB3 GLU 38 HB1 GLU 38 -6.244 -6.156 -6.112 263 HG2 GLU 38 HG2 GLU 38 -5.813 -8.391 -8.062 264 HG3 GLU 38 HG1 GLU 38 -7.215 -8.269 -7.012 265 H CYS 39 H CYS 39 -2.426 -6.269 -5.723 266 HA CYS 39 HA CYS 39 -2.939 -3.802 -4.408 267 HB2 CYS 39 HB2 CYS 39 -0.394 -5.433 -4.513 268 HB3 CYS 39 HB1 CYS 39 -0.658 -4.038 -3.475 269 H TYR 40 H TYR 40 -2.244 -1.849 -4.829 270 HA TYR 40 HA TYR 40 -1.122 -1.287 -7.432 271 HB2 TYR 40 HB2 TYR 40 -1.853 0.606 -5.175 272 HB3 TYR 40 HB1 TYR 40 -1.673 1.002 -6.874 273 HD1 TYR 40 HD1 TYR 40 -3.838 -0.580 -4.382 274 HD2 TYR 40 HD2 TYR 40 -3.486 0.656 -8.414 275 HE1 TYR 40 HE1 TYR 40 -6.257 -0.904 -4.675 276 HE2 TYR 40 HE2 TYR 40 -5.887 0.346 -8.729 277 HH TYR 40 HH TYR 40 -7.670 -1.004 -7.722 278 H GLN 41 H GLN 41 1.036 -0.490 -7.619 279 HA GLN 41 HA GLN 41 2.563 -0.937 -5.182 280 HB2 GLN 41 HB2 GLN 41 3.554 -0.699 -8.024 281 HB3 GLN 41 HB1 GLN 41 4.533 -1.099 -6.621 282 HG2 GLN 41 HG2 GLN 41 3.197 -3.147 -6.298 283 HG3 GLN 41 HG1 GLN 41 2.284 -2.755 -7.753 284 HE21 GLN 41 1HE2 GLN 41 3.892 -5.092 -7.214 285 HE22 GLN 41 2HE2 GLN 41 5.119 -5.126 -8.428 286 H CYS 42 H CYS 42 4.115 0.520 -4.468 287 HA CYS 42 HA CYS 42 3.606 3.279 -5.238 288 HB2 CYS 42 HB2 CYS 42 5.133 2.105 -2.890 289 HB3 CYS 42 HB1 CYS 42 4.878 3.820 -3.173 Start of MODEL 6 1 H PCA 1 H PGL 1 -10.709 4.770 1.500 2 HA PCA 1 HA PGL 1 -9.181 6.771 1.481 3 HB2 PCA 1 HB1 PGL 1 -9.856 8.307 3.036 4 HB3 PCA 1 HB2 PGL 1 -9.155 7.265 4.303 5 HG2 PCA 1 HG1 PGL 1 -11.974 7.656 3.602 6 HG3 PCA 1 HG2 PGL 1 -11.262 6.777 5.000 7 H GLU 2 H GLU 2 -9.512 4.069 3.530 8 HA GLU 2 HA GLU 2 -6.913 4.020 4.670 9 HB2 GLU 2 HB2 GLU 2 -9.027 1.886 4.362 10 HB3 GLU 2 HB1 GLU 2 -7.529 1.669 5.250 11 HG2 GLU 2 HG2 GLU 2 -9.582 3.765 5.897 12 HG3 GLU 2 HG1 GLU 2 -9.506 2.177 6.660 13 H ALA 3 H ALA 3 -5.186 3.800 3.420 14 HA ALA 3 HA ALA 3 -5.253 1.817 1.282 15 HB1 ALA 3 HB1 ALA 3 -3.126 2.833 0.553 16 HB2 ALA 3 HB2 ALA 3 -3.194 3.948 1.915 17 HB3 ALA 3 HB3 ALA 3 -4.408 4.042 0.639 18 H PHE 4 H PHE 4 -4.491 -0.068 1.769 19 HA PHE 4 HA PHE 4 -3.079 -0.459 4.267 20 HB2 PHE 4 HB2 PHE 4 -4.197 -2.455 2.295 21 HB3 PHE 4 HB1 PHE 4 -3.605 -2.832 3.906 22 HD1 PHE 4 HD1 PHE 4 -4.815 -1.514 5.863 23 HD2 PHE 4 HD2 PHE 4 -6.432 -2.105 1.977 24 HE1 PHE 4 HE1 PHE 4 -7.072 -1.106 6.746 25 HE2 PHE 4 HE2 PHE 4 -8.693 -1.699 2.851 26 HZ PHE 4 HZ PHE 4 -9.019 -1.201 5.226 27 H CYS 5 H CYS 5 -0.994 -0.799 4.322 28 HA CYS 5 HA CYS 5 0.427 -0.819 1.789 29 HB2 CYS 5 HB2 CYS 5 1.394 -0.195 4.568 30 HB3 CYS 5 HB1 CYS 5 2.263 0.099 3.069 31 H TYR 6 H TYR 6 1.595 -2.488 1.224 32 HA TYR 6 HA TYR 6 2.349 -4.547 3.196 33 HB2 TYR 6 HB2 TYR 6 1.690 -5.124 0.268 34 HB3 TYR 6 HB1 TYR 6 1.994 -6.255 1.557 35 HD1 TYR 6 HD1 TYR 6 -0.496 -3.889 0.220 36 HD2 TYR 6 HD2 TYR 6 0.255 -6.994 3.022 37 HE1 TYR 6 HE1 TYR 6 -2.879 -4.066 0.642 38 HE2 TYR 6 HE2 TYR 6 -2.142 -7.177 3.468 39 HH TYR 6 HH TYR 6 -4.490 -5.509 1.503 40 H SER 7 H SER 7 4.425 -4.993 3.209 41 HA SER 7 HA SER 7 6.193 -3.347 1.713 42 HB2 SER 7 HB2 SER 7 7.855 -4.801 2.994 43 HB3 SER 7 HB1 SER 7 6.666 -3.876 3.940 44 HG SER 7 HG SER 7 6.954 -6.174 4.496 45 H ASP 8 H ASP 8 5.018 -6.535 1.657 46 HA ASP 8 HA ASP 8 6.747 -7.581 -0.370 47 HB2 ASP 8 HB2 ASP 8 5.770 -9.047 1.272 48 HB3 ASP 8 HB1 ASP 8 4.150 -8.549 0.804 49 H ARG 9 H ARG 9 6.341 -7.759 -2.537 50 HA ARG 9 HA ARG 9 4.526 -5.810 -3.600 51 HB2 ARG 9 HB2 ARG 9 6.466 -7.645 -4.970 52 HB3 ARG 9 HB1 ARG 9 5.546 -6.366 -5.758 53 HG2 ARG 9 HG2 ARG 9 6.589 -4.731 -4.240 54 HG3 ARG 9 HG1 ARG 9 7.582 -6.028 -3.578 55 HD2 ARG 9 HD2 ARG 9 8.488 -6.437 -5.809 56 HD3 ARG 9 HD1 ARG 9 7.504 -5.089 -6.411 57 HE ARG 9 HE ARG 9 8.967 -4.136 -4.284 58 HH11 ARG 9 HH11 ARG 9 9.661 -5.263 -7.569 59 HH12 ARG 9 HH12 ARG 9 11.142 -4.438 -7.693 60 HH21 ARG 9 HH21 ARG 9 11.000 -2.990 -4.449 61 HH22 ARG 9 HH22 ARG 9 11.911 -3.107 -5.870 62 H PHE 10 H PHE 10 4.116 -8.987 -2.743 63 HA PHE 10 HA PHE 10 2.168 -9.418 -4.864 64 HB2 PHE 10 HB2 PHE 10 3.445 -11.483 -3.047 65 HB3 PHE 10 HB1 PHE 10 2.436 -11.799 -4.458 66 HD1 PHE 10 HD1 PHE 10 3.322 -10.980 -6.742 67 HD2 PHE 10 HD2 PHE 10 5.752 -11.317 -3.280 68 HE1 PHE 10 HE1 PHE 10 5.323 -10.955 -8.144 69 HE2 PHE 10 HE2 PHE 10 7.757 -11.315 -4.695 70 HZ PHE 10 HZ PHE 10 7.539 -11.128 -7.128 71 H CYS 11 H CYS 11 2.251 -7.992 -2.157 72 HA CYS 11 HA CYS 11 0.645 -7.261 -0.693 73 HB2 CYS 11 HB2 CYS 11 -1.244 -9.322 -1.836 74 HB3 CYS 11 HB1 CYS 11 -1.627 -7.831 -0.986 75 H GLN 12 H GLN 12 2.328 -9.892 -0.327 76 HA GLN 12 HA GLN 12 0.531 -11.306 1.453 77 HB2 GLN 12 HB2 GLN 12 3.313 -12.013 0.570 78 HB3 GLN 12 HB1 GLN 12 2.296 -13.009 1.604 79 HG2 GLN 12 HG2 GLN 12 0.639 -13.175 -0.193 80 HG3 GLN 12 HG1 GLN 12 1.670 -12.192 -1.227 81 HE21 GLN 12 1HE2 GLN 12 2.856 -14.681 0.964 82 HE22 GLN 12 2HE2 GLN 12 3.386 -15.741 -0.287 83 H ASN 13 H ASN 13 2.528 -8.731 1.959 84 HA ASN 13 HA ASN 13 2.781 -9.568 4.749 85 HB2 ASN 13 HB2 ASN 13 5.061 -8.310 3.196 86 HB3 ASN 13 HB1 ASN 13 5.034 -8.466 4.944 87 HD21 ASN 13 HD21 ASN 13 5.243 -10.541 5.861 88 HD22 ASN 13 HD22 ASN 13 5.845 -11.871 4.969 89 H TYR 14 H TYR 14 1.271 -8.374 5.533 90 HA TYR 14 HA TYR 14 0.735 -5.675 4.785 91 HB2 TYR 14 HB2 TYR 14 -1.050 -7.182 5.472 92 HB3 TYR 14 HB1 TYR 14 -0.286 -7.419 7.032 93 HD1 TYR 14 HD1 TYR 14 -0.728 -5.947 8.832 94 HD2 TYR 14 HD2 TYR 14 -2.007 -4.912 4.910 95 HE1 TYR 14 HE1 TYR 14 -2.044 -4.110 9.756 96 HE2 TYR 14 HE2 TYR 14 -3.324 -3.066 5.832 97 HH TYR 14 HH TYR 14 -4.408 -2.544 8.046 98 H ILE 15 H ILE 15 1.680 -3.885 5.635 99 HA ILE 15 HA ILE 15 3.118 -4.232 8.171 100 HB ILE 15 HB ILE 15 4.560 -2.323 7.536 101 HG12 ILE 15 HG12 ILE 15 3.245 -2.601 4.815 102 HG13 ILE 15 HG11 ILE 15 3.023 -1.252 5.918 103 HG21 ILE 15 HG21 ILE 15 5.931 -3.568 5.934 104 HG22 ILE 15 HG22 ILE 15 4.576 -4.657 5.635 105 HG23 ILE 15 HG23 ILE 15 5.323 -4.595 7.232 106 HD11 ILE 15 HD11 ILE 15 4.561 -0.694 4.123 107 HD12 ILE 15 HD12 ILE 15 5.607 -2.037 4.583 108 HD13 ILE 15 HD13 ILE 15 5.384 -0.675 5.682 109 H GLY 16 H GLY 16 0.402 -2.831 6.937 110 HA2 GLY 16 HA2 GLY 16 -0.847 -1.807 8.890 111 HA3 GLY 16 HA1 GLY 16 0.492 -0.662 8.915 112 H SER 17 H SER 17 -1.502 0.756 8.618 113 HA SER 17 HA SER 17 -1.786 1.245 5.752 114 HB2 SER 17 HB2 SER 17 -4.142 2.027 6.366 115 HB3 SER 17 HB1 SER 17 -3.875 0.285 6.423 116 HG SER 17 HG SER 17 -3.465 1.833 8.726 117 H ILE 18 H ILE 18 -1.295 3.329 5.253 118 HA ILE 18 HA ILE 18 -1.342 5.378 7.301 119 HB ILE 18 HB ILE 18 1.019 6.096 6.686 120 HG12 ILE 18 HG12 ILE 18 1.196 3.257 5.647 121 HG13 ILE 18 HG11 ILE 18 1.323 4.728 4.692 122 HG21 ILE 18 HG21 ILE 18 0.576 5.204 8.854 123 HG22 ILE 18 HG22 ILE 18 2.124 4.584 8.274 124 HG23 ILE 18 HG23 ILE 18 0.693 3.555 8.244 125 HD11 ILE 18 HD11 ILE 18 3.253 3.825 6.820 126 HD12 ILE 18 HD12 ILE 18 3.396 5.300 5.862 127 HD13 ILE 18 HD13 ILE 18 3.505 3.722 5.078 128 HA PRO 19 HA PRO 19 -2.277 7.773 3.678 129 HB2 PRO 19 HB2 PRO 19 -2.000 10.268 4.633 130 HB3 PRO 19 HB1 PRO 19 -3.309 9.203 5.157 131 HG2 PRO 19 HG2 PRO 19 -0.772 9.907 6.554 132 HG3 PRO 19 HG1 PRO 19 -2.392 9.676 7.225 133 HD2 PRO 19 HD2 PRO 19 -0.370 7.784 7.289 134 HD3 PRO 19 HD1 PRO 19 -2.101 7.427 7.439 135 H ASP 20 H ASP 20 0.789 7.614 4.995 136 HA ASP 20 HA ASP 20 1.937 9.163 2.779 137 HB2 ASP 20 HB2 ASP 20 3.984 9.358 4.100 138 HB3 ASP 20 HB1 ASP 20 2.624 9.944 5.042 139 H CYS 21 H CYS 21 0.839 6.542 2.649 140 HA CYS 21 HA CYS 21 2.575 4.398 2.961 141 HB2 CYS 21 HB2 CYS 21 0.069 4.393 2.487 142 HB3 CYS 21 HB1 CYS 21 0.495 4.598 0.794 143 H CYS 22 H CYS 22 2.293 6.647 0.244 144 HA CYS 22 HA CYS 22 4.149 5.054 -1.290 145 HB2 CYS 22 HB2 CYS 22 2.526 7.471 -2.025 146 HB3 CYS 22 HB1 CYS 22 3.721 6.750 -3.102 147 H PHE 23 H PHE 23 4.707 7.011 1.101 148 HA PHE 23 HA PHE 23 6.933 8.370 -0.179 149 HB2 PHE 23 HB2 PHE 23 5.787 8.567 2.605 150 HB3 PHE 23 HB1 PHE 23 7.309 9.334 2.154 151 HD1 PHE 23 HD1 PHE 23 7.363 11.199 0.625 152 HD2 PHE 23 HD2 PHE 23 3.687 9.396 1.737 153 HE1 PHE 23 HE1 PHE 23 6.150 13.125 -0.283 154 HE2 PHE 23 HE2 PHE 23 2.466 11.327 0.835 155 HZ PHE 23 HZ PHE 23 3.697 13.195 -0.180 156 H GLY 24 H GLY 24 6.479 5.461 0.433 157 HA2 GLY 24 HA2 GLY 24 9.239 4.877 0.905 158 HA3 GLY 24 HA1 GLY 24 8.077 4.136 2.022 159 H ARG 25 H ARG 25 9.596 2.614 0.155 160 HA ARG 25 HA ARG 25 7.869 2.120 -2.079 161 HB2 ARG 25 HB2 ARG 25 10.309 0.652 -1.096 162 HB3 ARG 25 HB1 ARG 25 9.387 0.160 -2.505 163 HG2 ARG 25 HG2 ARG 25 9.882 2.347 -3.545 164 HG3 ARG 25 HG1 ARG 25 10.885 2.748 -2.145 165 HD2 ARG 25 HD2 ARG 25 12.311 0.838 -2.588 166 HD3 ARG 25 HD1 ARG 25 11.279 0.357 -3.932 167 HE ARG 25 HE ARG 25 12.349 3.000 -4.185 168 HH11 ARG 25 HH11 ARG 25 13.024 -0.425 -4.752 169 HH12 ARG 25 HH12 ARG 25 14.112 -0.150 -6.037 170 HH21 ARG 25 HH21 ARG 25 13.845 3.377 -5.911 171 HH22 ARG 25 HH22 ARG 25 14.583 2.055 -6.731 172 H GLY 26 H GLY 26 6.489 0.448 -2.399 173 HA2 GLY 26 HA2 GLY 26 6.222 -1.876 -1.114 174 HA3 GLY 26 HA1 GLY 26 5.423 -0.732 -0.040 175 H SER 27 H SER 27 3.790 -2.433 -0.817 176 HA SER 27 HA SER 27 2.431 -1.555 -3.261 177 HB2 SER 27 HB2 SER 27 1.915 -4.017 -1.589 178 HB3 SER 27 HB1 SER 27 1.443 -3.715 -3.260 179 HG SER 27 HG SER 27 3.658 -4.816 -2.312 180 H TYR 28 H TYR 28 0.205 -0.942 -3.024 181 HA TYR 28 HA TYR 28 -0.897 -1.082 -0.340 182 HB2 TYR 28 HB2 TYR 28 -1.768 1.176 -0.392 183 HB3 TYR 28 HB1 TYR 28 -0.034 1.251 -0.645 184 HD1 TYR 28 HD1 TYR 28 0.854 1.914 -2.831 185 HD2 TYR 28 HD2 TYR 28 -3.333 1.858 -2.122 186 HE1 TYR 28 HE1 TYR 28 0.512 3.263 -4.825 187 HE2 TYR 28 HE2 TYR 28 -3.697 3.211 -4.128 188 HH TYR 28 HH TYR 28 -1.192 3.755 -6.419 189 H SER 29 H SER 29 -3.077 -1.284 -0.272 190 HA SER 29 HA SER 29 -4.567 -1.195 -2.747 191 HB2 SER 29 HB2 SER 29 -5.626 -3.386 -2.165 192 HB3 SER 29 HB1 SER 29 -3.919 -3.543 -2.595 193 HG SER 29 HG SER 29 -5.169 -4.234 -0.331 194 H PHE 30 H PHE 30 -6.935 -1.258 -2.198 195 HA PHE 30 HA PHE 30 -7.330 0.092 0.357 196 HB2 PHE 30 HB2 PHE 30 -9.116 -0.010 -2.086 197 HB3 PHE 30 HB1 PHE 30 -9.411 0.948 -0.638 198 HD1 PHE 30 HD1 PHE 30 -7.899 0.890 -3.854 199 HD2 PHE 30 HD2 PHE 30 -7.629 2.692 -0.010 200 HE1 PHE 30 HE1 PHE 30 -6.571 2.724 -4.813 201 HE2 PHE 30 HE2 PHE 30 -6.308 4.530 -0.962 202 HZ PHE 30 HZ PHE 30 -5.774 4.553 -3.361 203 H GLU 31 H GLU 31 -7.235 -2.851 -0.564 204 HA GLU 31 HA GLU 31 -9.460 -3.702 1.112 205 HB2 GLU 31 HB2 GLU 31 -10.057 -3.995 -1.294 206 HB3 GLU 31 HB1 GLU 31 -8.642 -5.016 -1.490 207 HG2 GLU 31 HG2 GLU 31 -9.569 -6.640 0.040 208 HG3 GLU 31 HG1 GLU 31 -10.963 -5.602 0.332 209 H LEU 32 H LEU 32 -8.936 -5.380 2.431 210 HA LEU 32 HA LEU 32 -6.162 -5.865 2.882 211 HB2 LEU 32 HB2 LEU 32 -8.644 -6.855 4.236 212 HB3 LEU 32 HB1 LEU 32 -7.042 -7.386 4.699 213 HG LEU 32 HG LEU 32 -7.930 -4.503 4.742 214 HD11 LEU 32 HD11 LEU 32 -7.703 -6.509 6.978 215 HD12 LEU 32 HD12 LEU 32 -9.212 -5.866 6.326 216 HD13 LEU 32 HD13 LEU 32 -8.081 -4.796 7.154 217 HD21 LEU 32 HD21 LEU 32 -5.533 -5.929 5.891 218 HD22 LEU 32 HD22 LEU 32 -5.927 -4.224 6.109 219 HD23 LEU 32 HD23 LEU 32 -5.519 -4.829 4.512 220 H GLN 33 H GLN 33 -5.000 -7.559 2.640 221 HA GLN 33 HA GLN 33 -4.112 -9.316 1.595 222 HB2 GLN 33 HB2 GLN 33 -6.498 -10.610 2.900 223 HB3 GLN 33 HB1 GLN 33 -5.212 -11.520 2.140 224 HG2 GLN 33 HG2 GLN 33 -4.921 -11.476 4.536 225 HG3 GLN 33 HG1 GLN 33 -3.611 -10.611 3.749 226 HE21 GLN 33 1HE2 GLN 33 -6.516 -10.283 5.636 227 HE22 GLN 33 2HE2 GLN 33 -6.181 -8.703 6.243 228 HA PRO 34 HA PRO 34 -6.647 -9.830 -2.164 229 HB2 PRO 34 HB2 PRO 34 -5.796 -7.848 -3.717 230 HB3 PRO 34 HB1 PRO 34 -6.954 -7.524 -2.427 231 HG2 PRO 34 HG2 PRO 34 -4.054 -6.898 -2.555 232 HG3 PRO 34 HG1 PRO 34 -5.358 -6.029 -1.730 233 HD2 PRO 34 HD2 PRO 34 -3.536 -7.914 -0.590 234 HD3 PRO 34 HD1 PRO 34 -4.917 -7.134 0.201 235 HA PRO 35 HA PRO 35 -3.256 -11.887 -4.273 236 HB2 PRO 35 HB2 PRO 35 -4.027 -11.756 -6.905 237 HB3 PRO 35 HB1 PRO 35 -4.726 -12.887 -5.743 238 HG2 PRO 35 HG2 PRO 35 -5.781 -10.271 -6.713 239 HG3 PRO 35 HG1 PRO 35 -6.652 -11.784 -6.415 240 HD2 PRO 35 HD2 PRO 35 -6.691 -9.714 -4.675 241 HD3 PRO 35 HD1 PRO 35 -6.780 -11.403 -4.143 242 HA PRO 36 HA PRO 36 0.063 -9.185 -5.329 243 HB2 PRO 36 HB2 PRO 36 0.604 -10.284 -7.924 244 HB3 PRO 36 HB1 PRO 36 1.459 -10.553 -6.405 245 HG2 PRO 36 HG2 PRO 36 -0.652 -12.181 -7.690 246 HG3 PRO 36 HG1 PRO 36 0.638 -12.682 -6.586 247 HD2 PRO 36 HD2 PRO 36 -1.891 -12.579 -5.780 248 HD3 PRO 36 HD1 PRO 36 -0.579 -12.054 -4.699 249 H TRP 37 H TRP 37 -1.912 -9.717 -8.237 250 HA TRP 37 HA TRP 37 -1.138 -7.295 -9.508 251 HB2 TRP 37 HB2 TRP 37 -3.020 -7.820 -11.090 252 HB3 TRP 37 HB1 TRP 37 -1.823 -9.093 -10.902 253 HD1 TRP 37 HD TRP 37 -5.488 -8.273 -9.959 254 HE1 TRP 37 HE1 TRP 37 -6.686 -10.475 -9.421 255 HE3 TRP 37 3HE TRP 37 -1.486 -11.458 -10.137 256 HZ2 TRP 37 HZ2 TRP 37 -6.036 -13.192 -9.109 257 HZ3 TRP 37 HZ3 TRP 37 -1.870 -13.841 -9.704 258 HH2 TRP 37 HH TRP 37 -4.097 -14.689 -9.201 259 H GLU 38 H GLU 38 -3.298 -7.816 -7.000 260 HA GLU 38 HA GLU 38 -5.081 -5.670 -7.751 261 HB2 GLU 38 HB2 GLU 38 -5.057 -7.690 -5.566 262 HB3 GLU 38 HB1 GLU 38 -6.178 -6.327 -5.543 263 HG2 GLU 38 HG2 GLU 38 -5.938 -8.288 -7.800 264 HG3 GLU 38 HG1 GLU 38 -7.114 -8.447 -6.501 265 H CYS 39 H CYS 39 -2.158 -5.890 -6.186 266 HA CYS 39 HA CYS 39 -2.775 -3.540 -4.580 267 HB2 CYS 39 HB2 CYS 39 -0.264 -5.214 -4.668 268 HB3 CYS 39 HB1 CYS 39 -0.479 -3.744 -3.719 269 H TYR 40 H TYR 40 -1.981 -1.615 -4.985 270 HA TYR 40 HA TYR 40 -0.702 -1.197 -7.576 271 HB2 TYR 40 HB2 TYR 40 -1.769 0.854 -5.605 272 HB3 TYR 40 HB1 TYR 40 -1.391 1.107 -7.302 273 HD1 TYR 40 HD1 TYR 40 -2.916 0.203 -9.043 274 HD2 TYR 40 HD2 TYR 40 -3.885 -0.018 -4.912 275 HE1 TYR 40 HE1 TYR 40 -5.246 -0.264 -9.623 276 HE2 TYR 40 HE2 TYR 40 -6.220 -0.494 -5.475 277 HH TYR 40 HH TYR 40 -7.177 -1.458 -8.488 278 H GLN 41 H GLN 41 1.450 -0.537 -7.535 279 HA GLN 41 HA GLN 41 2.562 -0.364 -4.855 280 HB2 GLN 41 HB2 GLN 41 3.953 -0.899 -7.476 281 HB3 GLN 41 HB1 GLN 41 4.745 -0.828 -5.906 282 HG2 GLN 41 HG2 GLN 41 3.370 -2.709 -5.136 283 HG3 GLN 41 HG1 GLN 41 2.616 -2.792 -6.724 284 HE21 GLN 41 1HE2 GLN 41 3.297 -4.843 -7.082 285 HE22 GLN 41 2HE2 GLN 41 4.920 -5.262 -7.440 286 H CYS 42 H CYS 42 3.919 1.225 -4.240 287 HA CYS 42 HA CYS 42 3.305 3.763 -5.434 288 HB2 CYS 42 HB2 CYS 42 4.987 3.026 -3.033 289 HB3 CYS 42 HB1 CYS 42 4.588 4.670 -3.517 Start of MODEL 7 1 H PCA 1 H PGL 1 -9.730 6.206 1.979 2 HA PCA 1 HA PGL 1 -7.851 7.703 1.110 3 HB2 PCA 1 HB1 PGL 1 -7.514 9.585 2.359 4 HB3 PCA 1 HB2 PGL 1 -7.113 8.590 3.786 5 HG2 PCA 1 HG1 PGL 1 -9.668 9.896 3.083 6 HG3 PCA 1 HG2 PGL 1 -9.121 9.217 4.654 7 H GLU 2 H GLU 2 -8.335 5.607 3.777 8 HA GLU 2 HA GLU 2 -5.667 5.036 4.479 9 HB2 GLU 2 HB2 GLU 2 -8.121 3.293 4.755 10 HB3 GLU 2 HB1 GLU 2 -6.585 3.033 5.559 11 HG2 GLU 2 HG2 GLU 2 -8.413 5.387 5.963 12 HG3 GLU 2 HG1 GLU 2 -8.225 4.017 7.055 13 H ALA 3 H ALA 3 -4.213 4.175 3.202 14 HA ALA 3 HA ALA 3 -5.022 2.166 1.256 15 HB1 ALA 3 HB1 ALA 3 -2.821 2.613 0.232 16 HB2 ALA 3 HB2 ALA 3 -2.497 3.814 1.483 17 HB3 ALA 3 HB3 ALA 3 -3.803 4.073 0.328 18 H PHE 4 H PHE 4 -4.313 0.131 1.543 19 HA PHE 4 HA PHE 4 -2.990 -0.458 4.058 20 HB2 PHE 4 HB2 PHE 4 -4.122 -2.304 1.934 21 HB3 PHE 4 HB1 PHE 4 -3.555 -2.806 3.522 22 HD1 PHE 4 HD1 PHE 4 -4.852 -2.180 5.543 23 HD2 PHE 4 HD2 PHE 4 -6.256 -1.307 1.634 24 HE1 PHE 4 HE1 PHE 4 -7.109 -1.783 6.440 25 HE2 PHE 4 HE2 PHE 4 -8.512 -0.912 2.530 26 HZ PHE 4 HZ PHE 4 -8.932 -1.147 4.937 27 H CYS 5 H CYS 5 -0.865 -0.883 4.180 28 HA CYS 5 HA CYS 5 0.572 -0.828 1.639 29 HB2 CYS 5 HB2 CYS 5 1.568 -0.201 4.416 30 HB3 CYS 5 HB1 CYS 5 2.480 -0.025 2.924 31 H TYR 6 H TYR 6 1.727 -2.452 0.994 32 HA TYR 6 HA TYR 6 2.546 -4.580 2.870 33 HB2 TYR 6 HB2 TYR 6 1.640 -5.102 0.009 34 HB3 TYR 6 HB1 TYR 6 2.095 -6.262 1.213 35 HD1 TYR 6 HD1 TYR 6 -0.533 -3.792 0.371 36 HD2 TYR 6 HD2 TYR 6 0.508 -7.177 2.723 37 HE1 TYR 6 HE1 TYR 6 -2.833 -4.014 1.049 38 HE2 TYR 6 HE2 TYR 6 -1.812 -7.408 3.426 39 HH TYR 6 HH TYR 6 -4.380 -5.490 1.982 40 H SER 7 H SER 7 4.602 -4.903 2.812 41 HA SER 7 HA SER 7 6.290 -3.459 1.022 42 HB2 SER 7 HB2 SER 7 6.804 -5.660 2.979 43 HB3 SER 7 HB1 SER 7 8.089 -4.694 2.222 44 HG SER 7 HG SER 7 7.252 -2.902 3.224 45 H ASP 8 H ASP 8 4.814 -6.492 1.016 46 HA ASP 8 HA ASP 8 6.639 -7.688 -0.886 47 HB2 ASP 8 HB2 ASP 8 5.867 -9.068 0.937 48 HB3 ASP 8 HB1 ASP 8 4.193 -8.739 0.520 49 H ARG 9 H ARG 9 6.062 -8.256 -2.956 50 HA ARG 9 HA ARG 9 4.179 -6.467 -4.163 51 HB2 ARG 9 HB2 ARG 9 6.131 -8.415 -5.364 52 HB3 ARG 9 HB1 ARG 9 4.993 -7.493 -6.327 53 HG2 ARG 9 HG2 ARG 9 7.127 -6.416 -6.412 54 HG3 ARG 9 HG1 ARG 9 6.030 -5.406 -5.479 55 HD2 ARG 9 HD2 ARG 9 7.034 -6.221 -3.411 56 HD3 ARG 9 HD1 ARG 9 8.095 -7.284 -4.333 57 HE ARG 9 HE ARG 9 8.441 -4.712 -5.281 58 HH11 ARG 9 HH11 ARG 9 9.076 -6.503 -2.293 59 HH12 ARG 9 HH12 ARG 9 10.409 -5.542 -1.850 60 HH21 ARG 9 HH21 ARG 9 10.280 -3.411 -4.664 61 HH22 ARG 9 HH22 ARG 9 11.104 -3.787 -3.211 62 H PHE 10 H PHE 10 3.851 -9.559 -2.921 63 HA PHE 10 HA PHE 10 1.696 -10.167 -4.792 64 HB2 PHE 10 HB2 PHE 10 3.119 -11.971 -2.820 65 HB3 PHE 10 HB1 PHE 10 1.851 -12.469 -3.928 66 HD1 PHE 10 HD1 PHE 10 2.313 -12.382 -6.401 67 HD2 PHE 10 HD2 PHE 10 5.341 -11.885 -3.468 68 HE1 PHE 10 HE1 PHE 10 4.010 -12.886 -8.084 69 HE2 PHE 10 HE2 PHE 10 7.053 -12.389 -5.147 70 HZ PHE 10 HZ PHE 10 6.394 -12.887 -7.465 71 H CYS 11 H CYS 11 2.042 -8.340 -2.348 72 HA CYS 11 HA CYS 11 0.653 -7.450 -0.773 73 HB2 CYS 11 HB2 CYS 11 -1.357 -9.615 -1.435 74 HB3 CYS 11 HB1 CYS 11 -1.647 -8.043 -0.702 75 H GLN 12 H GLN 12 2.410 -9.981 -0.374 76 HA GLN 12 HA GLN 12 0.999 -11.429 1.689 77 HB2 GLN 12 HB2 GLN 12 3.758 -11.712 0.550 78 HB3 GLN 12 HB1 GLN 12 3.078 -12.785 1.761 79 HG2 GLN 12 HG2 GLN 12 1.466 -13.635 0.264 80 HG3 GLN 12 HG1 GLN 12 1.741 -12.334 -0.891 81 HE21 GLN 12 1HE2 GLN 12 4.580 -12.421 -0.817 82 HE22 GLN 12 2HE2 GLN 12 5.093 -13.871 -1.574 83 H ASN 13 H ASN 13 2.750 -8.575 1.827 84 HA ASN 13 HA ASN 13 3.555 -9.229 4.594 85 HB2 ASN 13 HB2 ASN 13 5.192 -7.643 2.612 86 HB3 ASN 13 HB1 ASN 13 5.447 -7.514 4.340 87 HD21 ASN 13 HD21 ASN 13 7.524 -8.290 4.182 88 HD22 ASN 13 HD22 ASN 13 7.889 -9.935 3.839 89 H TYR 14 H TYR 14 1.710 -8.349 5.407 90 HA TYR 14 HA TYR 14 0.922 -5.685 4.755 91 HB2 TYR 14 HB2 TYR 14 -0.687 -7.432 5.457 92 HB3 TYR 14 HB1 TYR 14 0.075 -7.479 7.040 93 HD1 TYR 14 HD1 TYR 14 -0.633 -6.019 8.742 94 HD2 TYR 14 HD2 TYR 14 -1.774 -5.261 4.721 95 HE1 TYR 14 HE1 TYR 14 -2.153 -4.266 9.505 96 HE2 TYR 14 HE2 TYR 14 -3.282 -3.513 5.463 97 HH TYR 14 HH TYR 14 -4.573 -3.053 7.722 98 H ILE 15 H ILE 15 1.870 -3.888 5.567 99 HA ILE 15 HA ILE 15 3.271 -4.166 8.140 100 HB ILE 15 HB ILE 15 4.643 -2.198 7.506 101 HG12 ILE 15 HG12 ILE 15 3.386 -2.553 4.769 102 HG13 ILE 15 HG11 ILE 15 3.096 -1.203 5.857 103 HG21 ILE 15 HG21 ILE 15 5.531 -4.420 7.235 104 HG22 ILE 15 HG22 ILE 15 6.090 -3.388 5.919 105 HG23 ILE 15 HG23 ILE 15 4.795 -4.550 5.639 106 HD11 ILE 15 HD11 ILE 15 4.640 -0.595 4.084 107 HD12 ILE 15 HD12 ILE 15 5.724 -1.901 4.561 108 HD13 ILE 15 HD13 ILE 15 5.445 -0.545 5.654 109 H GLY 16 H GLY 16 0.482 -3.149 7.034 110 HA2 GLY 16 HA2 GLY 16 -0.847 -2.104 8.844 111 HA3 GLY 16 HA1 GLY 16 0.385 -0.848 8.869 112 H SER 17 H SER 17 -1.637 0.459 8.494 113 HA SER 17 HA SER 17 -1.926 0.846 5.647 114 HB2 SER 17 HB2 SER 17 -4.388 1.259 6.076 115 HB3 SER 17 HB1 SER 17 -3.873 -0.424 6.182 116 HG SER 17 HG SER 17 -5.006 -0.190 7.963 117 H ILE 18 H ILE 18 -2.039 2.943 5.103 118 HA ILE 18 HA ILE 18 -2.418 4.994 7.091 119 HB ILE 18 HB ILE 18 -0.337 6.192 6.234 120 HG12 ILE 18 HG12 ILE 18 0.366 3.400 5.315 121 HG13 ILE 18 HG11 ILE 18 0.204 4.839 4.319 122 HG21 ILE 18 HG21 ILE 18 0.060 3.778 7.976 123 HG22 ILE 18 HG22 ILE 18 -0.411 5.398 8.492 124 HG23 ILE 18 HG23 ILE 18 1.198 5.116 7.826 125 HD11 ILE 18 HD11 ILE 18 2.182 5.794 5.382 126 HD12 ILE 18 HD12 ILE 18 2.533 4.221 4.657 127 HD13 ILE 18 HD13 ILE 18 2.320 4.361 6.402 128 HA PRO 19 HA PRO 19 -4.352 6.854 3.610 129 HB2 PRO 19 HB2 PRO 19 -3.854 9.526 4.074 130 HB3 PRO 19 HB1 PRO 19 -5.113 8.599 4.895 131 HG2 PRO 19 HG2 PRO 19 -2.381 9.336 5.835 132 HG3 PRO 19 HG1 PRO 19 -3.902 9.299 6.741 133 HD2 PRO 19 HD2 PRO 19 -2.059 7.334 6.950 134 HD3 PRO 19 HD1 PRO 19 -3.792 7.000 7.063 135 H ASP 20 H ASP 20 -1.124 8.090 4.359 136 HA ASP 20 HA ASP 20 -0.679 8.481 1.479 137 HB2 ASP 20 HB2 ASP 20 0.889 9.641 3.813 138 HB3 ASP 20 HB1 ASP 20 1.206 9.950 2.112 139 H CYS 21 H CYS 21 -0.039 6.514 0.805 140 HA CYS 21 HA CYS 21 1.789 4.988 2.501 141 HB2 CYS 21 HB2 CYS 21 -0.328 3.930 1.736 142 HB3 CYS 21 HB1 CYS 21 0.250 4.033 0.079 143 H CYS 22 H CYS 22 1.889 6.777 -0.480 144 HA CYS 22 HA CYS 22 4.082 5.171 -1.438 145 HB2 CYS 22 HB2 CYS 22 2.762 7.575 -2.657 146 HB3 CYS 22 HB1 CYS 22 4.078 6.685 -3.412 147 H PHE 23 H PHE 23 4.115 7.302 0.892 148 HA PHE 23 HA PHE 23 6.498 8.725 0.031 149 HB2 PHE 23 HB2 PHE 23 4.921 8.847 2.609 150 HB3 PHE 23 HB1 PHE 23 6.413 9.744 2.344 151 HD1 PHE 23 HD1 PHE 23 2.911 9.403 1.351 152 HD2 PHE 23 HD2 PHE 23 6.469 11.675 0.931 153 HE1 PHE 23 HE1 PHE 23 1.623 11.219 0.289 154 HE2 PHE 23 HE2 PHE 23 5.194 13.491 -0.128 155 HZ PHE 23 HZ PHE 23 2.769 13.263 -0.449 156 H GLY 24 H GLY 24 5.819 5.797 1.092 157 HA2 GLY 24 HA2 GLY 24 8.536 5.390 2.051 158 HA3 GLY 24 HA1 GLY 24 7.164 4.596 2.841 159 H ARG 25 H ARG 25 9.035 2.999 1.769 160 HA ARG 25 HA ARG 25 8.378 2.296 -0.933 161 HB2 ARG 25 HB2 ARG 25 9.940 0.738 1.122 162 HB3 ARG 25 HB1 ARG 25 9.846 0.357 -0.586 163 HG2 ARG 25 HG2 ARG 25 10.927 2.536 -1.073 164 HG3 ARG 25 HG1 ARG 25 11.125 2.774 0.667 165 HD2 ARG 25 HD2 ARG 25 13.173 1.852 -0.199 166 HD3 ARG 25 HD1 ARG 25 12.353 0.617 0.752 167 HE ARG 25 HE ARG 25 11.826 0.616 -2.084 168 HH11 ARG 25 HH11 ARG 25 13.606 -0.903 0.595 169 HH12 ARG 25 HH12 ARG 25 14.165 -2.204 -0.368 170 HH21 ARG 25 HH21 ARG 25 12.600 -1.178 -3.359 171 HH22 ARG 25 HH22 ARG 25 13.579 -2.369 -2.613 172 H GLY 26 H GLY 26 6.872 0.814 -1.613 173 HA2 GLY 26 HA2 GLY 26 6.193 -1.531 -0.493 174 HA3 GLY 26 HA1 GLY 26 5.213 -0.389 0.405 175 H SER 27 H SER 27 3.874 -2.182 -0.776 176 HA SER 27 HA SER 27 2.763 -1.123 -3.264 177 HB2 SER 27 HB2 SER 27 2.059 -3.693 -1.838 178 HB3 SER 27 HB1 SER 27 1.816 -3.282 -3.532 179 HG SER 27 HG SER 27 3.526 -4.771 -2.908 180 H TYR 28 H TYR 28 0.434 -0.781 -3.187 181 HA TYR 28 HA TYR 28 -0.702 -0.828 -0.500 182 HB2 TYR 28 HB2 TYR 28 -1.795 1.308 -0.829 183 HB3 TYR 28 HB1 TYR 28 -0.059 1.516 -1.007 184 HD1 TYR 28 HD1 TYR 28 -3.317 1.709 -2.661 185 HD2 TYR 28 HD2 TYR 28 0.893 1.973 -3.254 186 HE1 TYR 28 HE1 TYR 28 -3.693 2.762 -4.822 187 HE2 TYR 28 HE2 TYR 28 0.523 3.033 -5.421 188 HH TYR 28 HH TYR 28 -2.560 4.160 -6.394 189 H SER 29 H SER 29 -2.874 -1.201 -0.407 190 HA SER 29 HA SER 29 -4.299 -1.602 -2.909 191 HB2 SER 29 HB2 SER 29 -5.227 -3.721 -2.023 192 HB3 SER 29 HB1 SER 29 -3.475 -3.812 -2.215 193 HG SER 29 HG SER 29 -4.951 -4.124 0.023 194 H PHE 30 H PHE 30 -6.681 -1.836 -2.372 195 HA PHE 30 HA PHE 30 -7.313 -0.003 -0.189 196 HB2 PHE 30 HB2 PHE 30 -8.966 -0.795 -2.595 197 HB3 PHE 30 HB1 PHE 30 -9.412 0.408 -1.388 198 HD1 PHE 30 HD1 PHE 30 -7.793 2.387 -1.085 199 HD2 PHE 30 HD2 PHE 30 -7.810 -0.146 -4.499 200 HE1 PHE 30 HE1 PHE 30 -6.625 4.125 -2.377 201 HE2 PHE 30 HE2 PHE 30 -6.643 1.589 -5.793 202 HZ PHE 30 HZ PHE 30 -6.054 3.724 -4.728 203 H GLU 31 H GLU 31 -6.976 -3.113 -0.495 204 HA GLU 31 HA GLU 31 -9.179 -3.729 1.319 205 HB2 GLU 31 HB2 GLU 31 -8.396 -5.418 -1.051 206 HB3 GLU 31 HB1 GLU 31 -9.483 -5.927 0.229 207 HG2 GLU 31 HG2 GLU 31 -11.027 -4.131 -0.383 208 HG3 GLU 31 HG1 GLU 31 -9.931 -3.648 -1.677 209 H LEU 32 H LEU 32 -8.779 -5.515 2.688 210 HA LEU 32 HA LEU 32 -6.020 -5.929 3.372 211 HB2 LEU 32 HB2 LEU 32 -8.595 -6.958 4.512 212 HB3 LEU 32 HB1 LEU 32 -7.036 -7.495 5.093 213 HG LEU 32 HG LEU 32 -7.978 -4.626 5.164 214 HD11 LEU 32 HD11 LEU 32 -9.312 -6.077 6.612 215 HD12 LEU 32 HD12 LEU 32 -8.240 -5.026 7.549 216 HD13 LEU 32 HD13 LEU 32 -7.824 -6.726 7.309 217 HD21 LEU 32 HD21 LEU 32 -5.549 -4.876 5.086 218 HD22 LEU 32 HD22 LEU 32 -5.622 -6.033 6.414 219 HD23 LEU 32 HD23 LEU 32 -6.081 -4.353 6.681 220 H GLN 33 H GLN 33 -4.797 -7.411 2.669 221 HA GLN 33 HA GLN 33 -3.956 -9.133 1.555 222 HB2 GLN 33 HB2 GLN 33 -6.140 -10.651 2.972 223 HB3 GLN 33 HB1 GLN 33 -4.710 -11.370 2.248 224 HG2 GLN 33 HG2 GLN 33 -3.315 -10.037 3.824 225 HG3 GLN 33 HG1 GLN 33 -4.796 -9.466 4.576 226 HE21 GLN 33 1HE2 GLN 33 -6.135 -12.078 4.245 227 HE22 GLN 33 2HE2 GLN 33 -5.423 -13.082 5.456 228 HA PRO 34 HA PRO 34 -6.876 -9.566 -1.919 229 HB2 PRO 34 HB2 PRO 34 -5.666 -7.595 -3.497 230 HB3 PRO 34 HB1 PRO 34 -7.119 -7.368 -2.524 231 HG2 PRO 34 HG2 PRO 34 -4.595 -6.148 -2.125 232 HG3 PRO 34 HG1 PRO 34 -5.989 -6.087 -1.040 233 HD2 PRO 34 HD2 PRO 34 -3.580 -7.832 -0.936 234 HD3 PRO 34 HD1 PRO 34 -4.565 -7.182 0.392 235 HA PRO 35 HA PRO 35 -3.880 -11.797 -4.426 236 HB2 PRO 35 HB2 PRO 35 -4.734 -11.341 -6.989 237 HB3 PRO 35 HB1 PRO 35 -5.504 -12.489 -5.892 238 HG2 PRO 35 HG2 PRO 35 -6.314 -9.713 -6.601 239 HG3 PRO 35 HG1 PRO 35 -7.320 -11.148 -6.352 240 HD2 PRO 35 HD2 PRO 35 -7.038 -9.209 -4.487 241 HD3 PRO 35 HD1 PRO 35 -7.313 -10.911 -4.070 242 HA PRO 36 HA PRO 36 -0.340 -9.305 -5.300 243 HB2 PRO 36 HB2 PRO 36 -0.295 -10.715 -7.916 244 HB3 PRO 36 HB1 PRO 36 1.015 -10.461 -6.763 245 HG2 PRO 36 HG2 PRO 36 -0.326 -12.796 -6.977 246 HG3 PRO 36 HG1 PRO 36 0.369 -12.229 -5.453 247 HD2 PRO 36 HD2 PRO 36 -2.429 -12.504 -6.231 248 HD3 PRO 36 HD1 PRO 36 -1.729 -12.255 -4.622 249 H TRP 37 H TRP 37 -2.451 -9.664 -8.118 250 HA TRP 37 HA TRP 37 -1.371 -7.326 -9.377 251 HB2 TRP 37 HB2 TRP 37 -3.034 -7.817 -11.177 252 HB3 TRP 37 HB1 TRP 37 -1.931 -9.138 -10.814 253 HD1 TRP 37 HD TRP 37 -5.610 -8.203 -10.729 254 HE1 TRP 37 HE1 TRP 37 -6.996 -10.297 -10.185 255 HE3 TRP 37 3HE TRP 37 -1.813 -11.415 -9.496 256 HZ2 TRP 37 HZ2 TRP 37 -6.541 -12.952 -9.352 257 HZ3 TRP 37 HZ3 TRP 37 -2.384 -13.707 -8.844 258 HH2 TRP 37 HH TRP 37 -4.700 -14.456 -8.773 259 H GLU 38 H GLU 38 -3.707 -7.697 -7.021 260 HA GLU 38 HA GLU 38 -5.083 -5.321 -7.934 261 HB2 GLU 38 HB2 GLU 38 -5.798 -7.328 -5.807 262 HB3 GLU 38 HB1 GLU 38 -6.639 -5.793 -5.994 263 HG2 GLU 38 HG2 GLU 38 -7.206 -6.415 -8.317 264 HG3 GLU 38 HG1 GLU 38 -6.438 -7.978 -8.064 265 H CYS 39 H CYS 39 -2.470 -6.081 -6.164 266 HA CYS 39 HA CYS 39 -2.681 -3.671 -4.532 267 HB2 CYS 39 HB2 CYS 39 -0.573 -5.831 -4.665 268 HB3 CYS 39 HB1 CYS 39 -0.423 -4.384 -3.667 269 H TYR 40 H TYR 40 -1.361 -1.930 -4.942 270 HA TYR 40 HA TYR 40 -0.126 -1.917 -7.624 271 HB2 TYR 40 HB2 TYR 40 -1.113 0.484 -6.089 272 HB3 TYR 40 HB1 TYR 40 -0.802 0.348 -7.811 273 HD1 TYR 40 HD1 TYR 40 -3.202 -0.135 -5.145 274 HD2 TYR 40 HD2 TYR 40 -2.449 -0.852 -9.267 275 HE1 TYR 40 HE1 TYR 40 -5.577 -0.600 -5.483 276 HE2 TYR 40 HE2 TYR 40 -4.828 -1.319 -9.617 277 HH TYR 40 HH TYR 40 -6.781 -2.064 -8.245 278 H GLN 41 H GLN 41 2.032 -1.302 -7.670 279 HA GLN 41 HA GLN 41 3.246 -0.779 -5.092 280 HB2 GLN 41 HB2 GLN 41 4.515 -1.254 -7.799 281 HB3 GLN 41 HB1 GLN 41 5.428 -0.852 -6.360 282 HG2 GLN 41 HG2 GLN 41 5.626 -3.183 -6.647 283 HG3 GLN 41 HG1 GLN 41 4.494 -2.957 -5.322 284 HE21 GLN 41 1HE2 GLN 41 4.896 -3.950 -8.600 285 HE22 GLN 41 2HE2 GLN 41 3.380 -4.726 -8.795 286 H CYS 42 H CYS 42 4.177 1.105 -4.485 287 HA CYS 42 HA CYS 42 3.540 3.428 -6.034 288 HB2 CYS 42 HB2 CYS 42 5.156 3.101 -3.486 289 HB3 CYS 42 HB1 CYS 42 4.718 4.647 -4.197 Start of MODEL 8 1 H PCA 1 H PGL 1 -9.066 6.024 2.960 2 HA PCA 1 HA PGL 1 -7.917 8.065 1.924 3 HB2 PCA 1 HB1 PGL 1 -7.913 9.907 3.270 4 HB3 PCA 1 HB2 PGL 1 -6.980 9.014 4.503 5 HG2 PCA 1 HG1 PGL 1 -9.841 9.621 4.477 6 HG3 PCA 1 HG2 PGL 1 -8.861 8.846 5.768 7 H GLU 2 H GLU 2 -7.267 5.940 4.587 8 HA GLU 2 HA GLU 2 -4.437 5.900 3.907 9 HB2 GLU 2 HB2 GLU 2 -5.888 4.531 6.191 10 HB3 GLU 2 HB1 GLU 2 -4.148 4.635 5.969 11 HG2 GLU 2 HG2 GLU 2 -4.305 7.094 6.162 12 HG3 GLU 2 HG1 GLU 2 -6.021 6.924 6.512 13 H ALA 3 H ALA 3 -3.523 4.138 2.975 14 HA ALA 3 HA ALA 3 -5.427 2.122 2.035 15 HB1 ALA 3 HB1 ALA 3 -2.765 2.935 0.876 16 HB2 ALA 3 HB2 ALA 3 -4.345 3.451 0.286 17 HB3 ALA 3 HB3 ALA 3 -3.884 1.752 0.196 18 H PHE 4 H PHE 4 -4.699 -0.068 1.933 19 HA PHE 4 HA PHE 4 -3.227 -0.822 4.283 20 HB2 PHE 4 HB2 PHE 4 -4.365 -2.522 2.046 21 HB3 PHE 4 HB1 PHE 4 -3.773 -3.128 3.582 22 HD1 PHE 4 HD1 PHE 4 -5.030 -2.454 5.703 23 HD2 PHE 4 HD2 PHE 4 -6.556 -1.808 1.790 24 HE1 PHE 4 HE1 PHE 4 -7.271 -2.238 6.625 25 HE2 PHE 4 HE2 PHE 4 -8.829 -1.586 2.718 26 HZ PHE 4 HZ PHE 4 -9.187 -1.803 5.135 27 H CYS 5 H CYS 5 -1.091 -1.058 4.310 28 HA CYS 5 HA CYS 5 0.283 -1.078 1.755 29 HB2 CYS 5 HB2 CYS 5 1.270 -0.379 4.500 30 HB3 CYS 5 HB1 CYS 5 2.227 -0.320 3.023 31 H TYR 6 H TYR 6 1.315 -2.681 1.081 32 HA TYR 6 HA TYR 6 2.314 -4.752 2.908 33 HB2 TYR 6 HB2 TYR 6 1.555 -5.141 0.008 34 HB3 TYR 6 HB1 TYR 6 1.943 -6.372 1.192 35 HD1 TYR 6 HD1 TYR 6 -0.672 -4.092 0.027 36 HD2 TYR 6 HD2 TYR 6 0.318 -7.109 2.846 37 HE1 TYR 6 HE1 TYR 6 -3.015 -4.304 0.601 38 HE2 TYR 6 HE2 TYR 6 -2.046 -7.335 3.435 39 HH TYR 6 HH TYR 6 -4.536 -5.725 1.601 40 H SER 7 H SER 7 4.346 -4.623 3.001 41 HA SER 7 HA SER 7 5.973 -2.838 1.678 42 HB2 SER 7 HB2 SER 7 6.669 -5.442 2.952 43 HB3 SER 7 HB1 SER 7 7.757 -4.044 2.785 44 HG SER 7 HG SER 7 6.951 -3.462 4.606 45 H ASP 8 H ASP 8 5.137 -6.091 0.843 46 HA ASP 8 HA ASP 8 7.059 -6.084 -1.350 47 HB2 ASP 8 HB2 ASP 8 7.597 -7.817 0.159 48 HB3 ASP 8 HB1 ASP 8 5.928 -8.307 0.336 49 H ARG 9 H ARG 9 6.371 -6.965 -3.362 50 HA ARG 9 HA ARG 9 3.871 -5.982 -4.202 51 HB2 ARG 9 HB2 ARG 9 6.071 -7.425 -5.558 52 HB3 ARG 9 HB1 ARG 9 4.514 -7.397 -6.356 53 HG2 ARG 9 HG2 ARG 9 5.990 -5.613 -7.160 54 HG3 ARG 9 HG1 ARG 9 4.541 -4.966 -6.410 55 HD2 ARG 9 HD2 ARG 9 5.816 -4.479 -4.376 56 HD3 ARG 9 HD1 ARG 9 7.250 -5.180 -5.123 57 HE ARG 9 HE ARG 9 7.258 -3.421 -6.705 58 HH11 ARG 9 HH11 ARG 9 4.983 -2.887 -4.044 59 HH12 ARG 9 HH12 ARG 9 5.087 -1.197 -4.088 60 HH21 ARG 9 HH21 ARG 9 7.373 -1.049 -6.810 61 HH22 ARG 9 HH22 ARG 9 6.506 -0.089 -5.736 62 H PHE 10 H PHE 10 4.600 -9.133 -2.951 63 HA PHE 10 HA PHE 10 2.481 -10.398 -4.368 64 HB2 PHE 10 HB2 PHE 10 4.111 -11.334 -2.019 65 HB3 PHE 10 HB1 PHE 10 2.791 -12.283 -2.692 66 HD1 PHE 10 HD1 PHE 10 2.972 -13.268 -4.904 67 HD2 PHE 10 HD2 PHE 10 6.173 -11.057 -3.199 68 HE1 PHE 10 HE1 PHE 10 4.496 -14.186 -6.594 69 HE2 PHE 10 HE2 PHE 10 7.702 -11.963 -4.867 70 HZ PHE 10 HZ PHE 10 6.878 -13.534 -6.586 71 H CYS 11 H CYS 11 2.335 -8.171 -2.011 72 HA CYS 11 HA CYS 11 0.585 -7.269 -0.860 73 HB2 CYS 11 HB2 CYS 11 -1.029 -9.288 -2.426 74 HB3 CYS 11 HB1 CYS 11 -1.688 -7.937 -1.511 75 H GLN 12 H GLN 12 2.006 -9.709 0.126 76 HA GLN 12 HA GLN 12 -0.048 -10.824 1.912 77 HB2 GLN 12 HB2 GLN 12 2.753 -11.776 1.354 78 HB3 GLN 12 HB1 GLN 12 1.633 -12.528 2.470 79 HG2 GLN 12 HG2 GLN 12 0.135 -13.037 0.626 80 HG3 GLN 12 HG1 GLN 12 1.260 -12.264 -0.495 81 HE21 GLN 12 1HE2 GLN 12 3.215 -13.267 -0.941 82 HE22 GLN 12 2HE2 GLN 12 3.485 -14.930 -0.611 83 H ASN 13 H ASN 13 2.579 -8.627 1.891 84 HA ASN 13 HA ASN 13 3.173 -9.183 4.710 85 HB2 ASN 13 HB2 ASN 13 4.624 -7.366 2.761 86 HB3 ASN 13 HB1 ASN 13 5.064 -7.561 4.448 87 HD21 ASN 13 HD21 ASN 13 7.096 -8.310 3.941 88 HD22 ASN 13 HD22 ASN 13 7.381 -9.870 3.258 89 H TYR 14 H TYR 14 1.232 -8.385 5.547 90 HA TYR 14 HA TYR 14 0.564 -5.650 5.021 91 HB2 TYR 14 HB2 TYR 14 -1.214 -7.333 5.347 92 HB3 TYR 14 HB1 TYR 14 -0.664 -7.570 7.001 93 HD1 TYR 14 HD1 TYR 14 -1.927 -6.529 8.624 94 HD2 TYR 14 HD2 TYR 14 -1.579 -4.684 4.807 95 HE1 TYR 14 HE1 TYR 14 -3.371 -4.709 9.378 96 HE2 TYR 14 HE2 TYR 14 -3.016 -2.862 5.550 97 HH TYR 14 HH TYR 14 -3.933 -2.411 8.829 98 H ILE 15 H ILE 15 1.627 -4.107 5.927 99 HA ILE 15 HA ILE 15 2.712 -4.518 8.596 100 HB ILE 15 HB ILE 15 3.950 -2.363 8.225 101 HG12 ILE 15 HG12 ILE 15 2.878 -2.645 5.397 102 HG13 ILE 15 HG11 ILE 15 2.464 -1.367 6.530 103 HG21 ILE 15 HG21 ILE 15 5.019 -4.508 7.879 104 HG22 ILE 15 HG22 ILE 15 5.601 -3.340 6.693 105 HG23 ILE 15 HG23 ILE 15 4.421 -4.562 6.221 106 HD11 ILE 15 HD11 ILE 15 4.789 -0.604 6.488 107 HD12 ILE 15 HD12 ILE 15 4.049 -0.581 4.886 108 HD13 ILE 15 HD13 ILE 15 5.173 -1.870 5.323 109 H GLY 16 H GLY 16 0.447 -2.517 6.841 110 HA2 GLY 16 HA2 GLY 16 -1.320 -2.096 8.802 111 HA3 GLY 16 HA1 GLY 16 -0.114 -0.834 9.064 112 H SER 17 H SER 17 -2.056 0.500 8.523 113 HA SER 17 HA SER 17 -2.175 0.867 5.636 114 HB2 SER 17 HB2 SER 17 -4.581 1.613 6.077 115 HB3 SER 17 HB1 SER 17 -4.273 -0.119 6.216 116 HG SER 17 HG SER 17 -4.092 1.549 8.479 117 H ILE 18 H ILE 18 -1.733 2.912 5.028 118 HA ILE 18 HA ILE 18 -1.915 5.112 6.917 119 HB ILE 18 HB ILE 18 0.441 5.850 6.325 120 HG12 ILE 18 HG12 ILE 18 0.676 2.989 5.368 121 HG13 ILE 18 HG11 ILE 18 0.835 4.441 4.391 122 HG21 ILE 18 HG21 ILE 18 1.567 4.411 7.984 123 HG22 ILE 18 HG22 ILE 18 0.144 3.367 7.979 124 HG23 ILE 18 HG23 ILE 18 0.009 5.038 8.523 125 HD11 ILE 18 HD11 ILE 18 2.995 3.443 4.859 126 HD12 ILE 18 HD12 ILE 18 2.674 3.560 6.590 127 HD13 ILE 18 HD13 ILE 18 2.864 5.031 5.627 128 HA PRO 19 HA PRO 19 -2.669 7.108 2.993 129 HB2 PRO 19 HB2 PRO 19 -2.727 9.669 3.726 130 HB3 PRO 19 HB1 PRO 19 -3.911 8.516 4.350 131 HG2 PRO 19 HG2 PRO 19 -1.589 9.758 5.714 132 HG3 PRO 19 HG1 PRO 19 -3.110 9.172 6.399 133 HD2 PRO 19 HD2 PRO 19 -0.588 7.819 6.322 134 HD3 PRO 19 HD1 PRO 19 -2.132 7.195 6.933 135 H ASP 20 H ASP 20 0.323 7.048 4.215 136 HA ASP 20 HA ASP 20 1.450 8.718 2.074 137 HB2 ASP 20 HB2 ASP 20 3.288 9.350 3.561 138 HB3 ASP 20 HB1 ASP 20 1.755 9.775 4.302 139 H CYS 21 H CYS 21 0.749 6.074 1.900 140 HA CYS 21 HA CYS 21 2.635 4.135 2.613 141 HB2 CYS 21 HB2 CYS 21 0.208 3.892 1.800 142 HB3 CYS 21 HB1 CYS 21 0.888 3.943 0.177 143 H CYS 22 H CYS 22 2.517 6.300 -0.154 144 HA CYS 22 HA CYS 22 4.545 4.754 -1.519 145 HB2 CYS 22 HB2 CYS 22 2.979 7.149 -2.452 146 HB3 CYS 22 HB1 CYS 22 4.179 6.298 -3.417 147 H PHE 23 H PHE 23 4.832 6.841 0.872 148 HA PHE 23 HA PHE 23 7.055 8.338 -0.256 149 HB2 PHE 23 HB2 PHE 23 5.826 8.291 2.500 150 HB3 PHE 23 HB1 PHE 23 7.326 9.147 2.163 151 HD1 PHE 23 HD1 PHE 23 7.342 11.185 0.913 152 HD2 PHE 23 HD2 PHE 23 3.716 9.050 1.512 153 HE1 PHE 23 HE1 PHE 23 6.070 13.137 0.142 154 HE2 PHE 23 HE2 PHE 23 2.436 11.000 0.746 155 HZ PHE 23 HZ PHE 23 3.614 13.050 0.058 156 H GLY 24 H GLY 24 6.753 5.374 0.282 157 HA2 GLY 24 HA2 GLY 24 9.531 4.885 0.704 158 HA3 GLY 24 HA1 GLY 24 8.449 4.156 1.906 159 H ARG 25 H ARG 25 9.638 2.291 0.471 160 HA ARG 25 HA ARG 25 8.180 1.733 -1.946 161 HB2 ARG 25 HB2 ARG 25 10.509 0.905 -1.572 162 HB3 ARG 25 HB1 ARG 25 9.897 -0.140 -0.300 163 HG2 ARG 25 HG2 ARG 25 8.482 -1.288 -1.954 164 HG3 ARG 25 HG1 ARG 25 9.163 -0.266 -3.218 165 HD2 ARG 25 HD2 ARG 25 10.676 -2.191 -1.469 166 HD3 ARG 25 HD1 ARG 25 10.262 -2.434 -3.164 167 HE ARG 25 HE ARG 25 11.711 -0.047 -2.873 168 HH11 ARG 25 HH11 ARG 25 12.164 -3.552 -2.805 169 HH12 ARG 25 HH12 ARG 25 13.815 -3.499 -3.172 170 HH21 ARG 25 HH21 ARG 25 14.011 0.037 -3.394 171 HH22 ARG 25 HH22 ARG 25 14.888 -1.405 -3.495 172 H GLY 26 H GLY 26 6.346 0.551 -2.145 173 HA2 GLY 26 HA2 GLY 26 5.558 -1.438 -0.364 174 HA3 GLY 26 HA1 GLY 26 4.749 0.065 0.069 175 H SER 27 H SER 27 3.425 -2.176 -0.770 176 HA SER 27 HA SER 27 2.296 -1.325 -3.331 177 HB2 SER 27 HB2 SER 27 1.995 -3.998 -1.925 178 HB3 SER 27 HB1 SER 27 1.638 -3.618 -3.609 179 HG SER 27 HG SER 27 3.804 -4.604 -2.614 180 H TYR 28 H TYR 28 0.117 -0.755 -3.125 181 HA TYR 28 HA TYR 28 -1.017 -1.112 -0.450 182 HB2 TYR 28 HB2 TYR 28 -1.924 1.130 -0.403 183 HB3 TYR 28 HB1 TYR 28 -0.196 1.218 -0.672 184 HD1 TYR 28 HD1 TYR 28 0.677 1.986 -2.912 185 HD2 TYR 28 HD2 TYR 28 -3.500 1.923 -2.031 186 HE1 TYR 28 HE1 TYR 28 0.250 3.448 -4.809 187 HE2 TYR 28 HE2 TYR 28 -3.923 3.387 -3.938 188 HH TYR 28 HH TYR 28 -2.727 5.000 -5.292 189 H SER 29 H SER 29 -3.187 -1.439 -0.305 190 HA SER 29 HA SER 29 -4.720 -1.445 -2.780 191 HB2 SER 29 HB2 SER 29 -5.650 -3.674 -2.235 192 HB3 SER 29 HB1 SER 29 -3.909 -3.751 -2.507 193 HG SER 29 HG SER 29 -5.231 -4.565 -0.382 194 H PHE 30 H PHE 30 -7.124 -1.877 -2.174 195 HA PHE 30 HA PHE 30 -7.628 -0.416 0.306 196 HB2 PHE 30 HB2 PHE 30 -9.279 -0.523 -2.235 197 HB3 PHE 30 HB1 PHE 30 -9.748 0.320 -0.759 198 HD1 PHE 30 HD1 PHE 30 -8.131 0.649 -3.876 199 HD2 PHE 30 HD2 PHE 30 -8.037 2.073 0.128 200 HE1 PHE 30 HE1 PHE 30 -6.881 2.632 -4.615 201 HE2 PHE 30 HE2 PHE 30 -6.792 4.064 -0.602 202 HZ PHE 30 HZ PHE 30 -6.210 4.350 -2.975 203 H GLU 31 H GLU 31 -7.228 -3.284 -0.213 204 HA GLU 31 HA GLU 31 -9.451 -4.229 1.350 205 HB2 GLU 31 HB2 GLU 31 -10.166 -4.551 -1.017 206 HB3 GLU 31 HB1 GLU 31 -8.731 -5.521 -1.299 207 HG2 GLU 31 HG2 GLU 31 -9.513 -7.209 0.210 208 HG3 GLU 31 HG1 GLU 31 -10.886 -6.209 0.683 209 H LEU 32 H LEU 32 -8.828 -5.908 2.679 210 HA LEU 32 HA LEU 32 -6.039 -6.284 3.071 211 HB2 LEU 32 HB2 LEU 32 -8.445 -7.427 4.435 212 HB3 LEU 32 HB1 LEU 32 -6.837 -8.008 4.791 213 HG LEU 32 HG LEU 32 -7.751 -5.152 5.165 214 HD11 LEU 32 HD11 LEU 32 -7.270 -7.364 7.163 215 HD12 LEU 32 HD12 LEU 32 -8.845 -6.703 6.725 216 HD13 LEU 32 HD13 LEU 32 -7.659 -5.689 7.550 217 HD21 LEU 32 HD21 LEU 32 -5.647 -4.948 6.411 218 HD22 LEU 32 HD22 LEU 32 -5.367 -5.319 4.717 219 HD23 LEU 32 HD23 LEU 32 -5.211 -6.588 5.936 220 H GLN 33 H GLN 33 -4.745 -7.787 2.618 221 HA GLN 33 HA GLN 33 -3.757 -9.456 1.518 222 HB2 GLN 33 HB2 GLN 33 -6.031 -11.024 2.720 223 HB3 GLN 33 HB1 GLN 33 -4.599 -11.747 2.006 224 HG2 GLN 33 HG2 GLN 33 -4.622 -9.892 4.375 225 HG3 GLN 33 HG1 GLN 33 -4.498 -11.646 4.454 226 HE21 GLN 33 1HE2 GLN 33 -2.686 -9.607 5.394 227 HE22 GLN 33 2HE2 GLN 33 -1.160 -9.920 4.636 228 HA PRO 34 HA PRO 34 -6.417 -9.721 -2.197 229 HB2 PRO 34 HB2 PRO 34 -5.469 -7.722 -3.653 230 HB3 PRO 34 HB1 PRO 34 -6.530 -7.371 -2.285 231 HG2 PRO 34 HG2 PRO 34 -3.561 -7.140 -2.478 232 HG3 PRO 34 HG1 PRO 34 -4.722 -6.048 -1.704 233 HD2 PRO 34 HD2 PRO 34 -3.233 -8.020 -0.374 234 HD3 PRO 34 HD1 PRO 34 -4.685 -7.223 0.238 235 HA PRO 35 HA PRO 35 -3.268 -11.916 -4.595 236 HB2 PRO 35 HB2 PRO 35 -4.275 -10.711 -7.089 237 HB3 PRO 35 HB1 PRO 35 -4.233 -12.408 -6.618 238 HG2 PRO 35 HG2 PRO 35 -6.508 -10.951 -6.749 239 HG3 PRO 35 HG1 PRO 35 -6.299 -12.318 -5.636 240 HD2 PRO 35 HD2 PRO 35 -6.276 -9.396 -5.098 241 HD3 PRO 35 HD1 PRO 35 -6.772 -10.738 -4.056 242 HA PRO 36 HA PRO 36 0.213 -9.201 -5.233 243 HB2 PRO 36 HB2 PRO 36 1.160 -10.252 -7.670 244 HB3 PRO 36 HB1 PRO 36 1.647 -10.770 -6.061 245 HG2 PRO 36 HG2 PRO 36 -0.358 -11.956 -7.911 246 HG3 PRO 36 HG1 PRO 36 0.726 -12.759 -6.763 247 HD2 PRO 36 HD2 PRO 36 -1.868 -12.512 -6.246 248 HD3 PRO 36 HD1 PRO 36 -0.666 -12.306 -4.951 249 H TRP 37 H TRP 37 -1.933 -9.647 -7.953 250 HA TRP 37 HA TRP 37 -0.903 -7.294 -9.295 251 HB2 TRP 37 HB2 TRP 37 -2.636 -7.887 -11.030 252 HB3 TRP 37 HB1 TRP 37 -1.355 -9.071 -10.779 253 HD1 TRP 37 HD TRP 37 -5.094 -8.512 -9.946 254 HE1 TRP 37 HE1 TRP 37 -6.193 -10.812 -9.631 255 HE3 TRP 37 3HE TRP 37 -0.933 -11.454 -10.310 256 HZ2 TRP 37 HZ2 TRP 37 -5.406 -13.522 -9.549 257 HZ3 TRP 37 HZ3 TRP 37 -1.192 -13.894 -10.099 258 HH2 TRP 37 HH TRP 37 -3.387 -14.902 -9.727 259 H GLU 38 H GLU 38 -3.042 -7.725 -6.832 260 HA GLU 38 HA GLU 38 -4.882 -5.735 -7.845 261 HB2 GLU 38 HB2 GLU 38 -5.046 -7.623 -5.557 262 HB3 GLU 38 HB1 GLU 38 -6.205 -6.300 -5.748 263 HG2 GLU 38 HG2 GLU 38 -5.647 -8.494 -7.729 264 HG3 GLU 38 HG1 GLU 38 -7.062 -8.384 -6.687 265 H CYS 39 H CYS 39 -2.120 -5.762 -6.071 266 HA CYS 39 HA CYS 39 -2.896 -3.424 -4.529 267 HB2 CYS 39 HB2 CYS 39 -0.216 -4.792 -4.824 268 HB3 CYS 39 HB1 CYS 39 -0.552 -3.426 -3.764 269 H TYR 40 H TYR 40 -1.966 -1.405 -4.903 270 HA TYR 40 HA TYR 40 -1.049 -0.961 -7.638 271 HB2 TYR 40 HB2 TYR 40 -1.613 1.046 -5.436 272 HB3 TYR 40 HB1 TYR 40 -1.403 1.386 -7.145 273 HD1 TYR 40 HD1 TYR 40 -3.241 1.032 -8.710 274 HD2 TYR 40 HD2 TYR 40 -3.679 0.124 -4.584 275 HE1 TYR 40 HE1 TYR 40 -5.671 0.923 -8.992 276 HE2 TYR 40 HE2 TYR 40 -6.107 0.007 -4.855 277 HH TYR 40 HH TYR 40 -7.588 -0.114 -7.871 278 H GLN 41 H GLN 41 1.047 -0.050 -7.912 279 HA GLN 41 HA GLN 41 2.665 -0.584 -5.558 280 HB2 GLN 41 HB2 GLN 41 4.555 -0.989 -7.129 281 HB3 GLN 41 HB1 GLN 41 3.239 -2.140 -7.242 282 HG2 GLN 41 HG2 GLN 41 2.411 -0.918 -9.229 283 HG3 GLN 41 HG1 GLN 41 3.830 0.123 -9.125 284 HE21 GLN 41 1HE2 GLN 41 2.683 -3.068 -9.775 285 HE22 GLN 41 2HE2 GLN 41 4.083 -3.651 -10.581 286 H CYS 42 H CYS 42 3.661 0.938 -4.588 287 HA CYS 42 HA CYS 42 3.774 3.558 -5.644 288 HB2 CYS 42 HB2 CYS 42 5.119 2.350 -3.210 289 HB3 CYS 42 HB1 CYS 42 4.997 4.069 -3.567 Start of MODEL 9 1 H PCA 1 H PGL 1 -10.676 0.429 3.367 2 HA PCA 1 HA PGL 1 -12.012 2.597 3.218 3 HB2 PCA 1 HB1 PGL 1 -12.961 3.220 5.188 4 HB3 PCA 1 HB2 PGL 1 -11.341 3.435 5.907 5 HG2 PCA 1 HG1 PGL 1 -13.217 1.212 6.255 6 HG3 PCA 1 HG2 PGL 1 -11.671 1.535 7.109 7 H GLU 2 H GLU 2 -9.045 1.688 4.692 8 HA GLU 2 HA GLU 2 -7.787 4.212 3.854 9 HB2 GLU 2 HB2 GLU 2 -6.850 2.136 5.848 10 HB3 GLU 2 HB1 GLU 2 -5.979 3.601 5.421 11 HG2 GLU 2 HG2 GLU 2 -7.723 4.964 6.370 12 HG3 GLU 2 HG1 GLU 2 -8.702 3.535 6.692 13 H ALA 3 H ALA 3 -5.617 3.927 2.867 14 HA ALA 3 HA ALA 3 -5.588 1.620 1.144 15 HB1 ALA 3 HB1 ALA 3 -3.603 3.896 1.425 16 HB2 ALA 3 HB2 ALA 3 -4.921 3.820 0.257 17 HB3 ALA 3 HB3 ALA 3 -3.587 2.673 0.156 18 H PHE 4 H PHE 4 -4.682 -0.169 1.692 19 HA PHE 4 HA PHE 4 -3.172 -0.345 4.150 20 HB2 PHE 4 HB2 PHE 4 -4.133 -2.491 2.271 21 HB3 PHE 4 HB1 PHE 4 -3.502 -2.757 3.886 22 HD1 PHE 4 HD1 PHE 4 -4.839 -1.233 5.735 23 HD2 PHE 4 HD2 PHE 4 -6.380 -2.590 2.014 24 HE1 PHE 4 HE1 PHE 4 -7.134 -0.998 6.599 25 HE2 PHE 4 HE2 PHE 4 -8.672 -2.355 2.870 26 HZ PHE 4 HZ PHE 4 -9.057 -1.565 5.150 27 H CYS 5 H CYS 5 -1.059 -0.835 4.262 28 HA CYS 5 HA CYS 5 0.353 -0.758 1.712 29 HB2 CYS 5 HB2 CYS 5 1.311 -0.047 4.482 30 HB3 CYS 5 HB1 CYS 5 2.269 0.057 3.010 31 H TYR 6 H TYR 6 1.279 -2.470 1.064 32 HA TYR 6 HA TYR 6 2.203 -4.517 2.974 33 HB2 TYR 6 HB2 TYR 6 1.384 -4.956 0.102 34 HB3 TYR 6 HB1 TYR 6 1.781 -6.181 1.281 35 HD1 TYR 6 HD1 TYR 6 -0.815 -3.814 0.209 36 HD2 TYR 6 HD2 TYR 6 0.164 -6.924 2.933 37 HE1 TYR 6 HE1 TYR 6 -3.150 -3.987 0.832 38 HE2 TYR 6 HE2 TYR 6 -2.188 -7.104 3.575 39 HH TYR 6 HH TYR 6 -4.721 -5.412 1.874 40 H SER 7 H SER 7 4.252 -4.553 3.045 41 HA SER 7 HA SER 7 5.861 -2.998 1.317 42 HB2 SER 7 HB2 SER 7 7.718 -4.085 2.651 43 HB3 SER 7 HB1 SER 7 6.422 -3.309 3.586 44 HG SER 7 HG SER 7 7.251 -5.688 3.910 45 H ASP 8 H ASP 8 4.980 -6.280 1.523 46 HA ASP 8 HA ASP 8 6.759 -7.226 -0.493 47 HB2 ASP 8 HB2 ASP 8 6.114 -8.794 1.149 48 HB3 ASP 8 HB1 ASP 8 4.405 -8.451 0.904 49 H ARG 9 H ARG 9 6.300 -7.811 -2.548 50 HA ARG 9 HA ARG 9 4.446 -6.083 -3.894 51 HB2 ARG 9 HB2 ARG 9 6.488 -8.060 -4.876 52 HB3 ARG 9 HB1 ARG 9 5.380 -7.258 -5.972 53 HG2 ARG 9 HG2 ARG 9 7.518 -6.148 -5.984 54 HG3 ARG 9 HG1 ARG 9 6.305 -5.080 -5.294 55 HD2 ARG 9 HD2 ARG 9 8.398 -4.954 -4.041 56 HD3 ARG 9 HD1 ARG 9 7.118 -5.641 -3.041 57 HE ARG 9 HE ARG 9 8.724 -7.585 -4.412 58 HH11 ARG 9 HH11 ARG 9 8.376 -5.704 -1.408 59 HH12 ARG 9 HH12 ARG 9 9.423 -6.687 -0.520 60 HH21 ARG 9 HH21 ARG 9 10.156 -8.928 -3.185 61 HH22 ARG 9 HH22 ARG 9 10.485 -8.578 -1.566 62 H PHE 10 H PHE 10 4.240 -9.224 -2.651 63 HA PHE 10 HA PHE 10 2.220 -10.034 -4.581 64 HB2 PHE 10 HB2 PHE 10 3.615 -11.579 -2.388 65 HB3 PHE 10 HB1 PHE 10 2.410 -12.247 -3.478 66 HD1 PHE 10 HD1 PHE 10 5.838 -11.037 -3.161 67 HD2 PHE 10 HD2 PHE 10 2.939 -12.733 -5.765 68 HE1 PHE 10 HE1 PHE 10 7.602 -11.572 -4.773 69 HE2 PHE 10 HE2 PHE 10 4.699 -13.273 -7.383 70 HZ PHE 10 HZ PHE 10 7.038 -12.695 -6.892 71 H CYS 11 H CYS 11 2.235 -8.103 -2.092 72 HA CYS 11 HA CYS 11 0.619 -7.262 -0.703 73 HB2 CYS 11 HB2 CYS 11 -1.167 -9.445 -1.796 74 HB3 CYS 11 HB1 CYS 11 -1.668 -8.012 -0.913 75 H GLN 12 H GLN 12 2.347 -9.788 -0.053 76 HA GLN 12 HA GLN 12 0.578 -11.056 1.857 77 HB2 GLN 12 HB2 GLN 12 3.379 -11.773 1.018 78 HB3 GLN 12 HB1 GLN 12 2.405 -12.693 2.155 79 HG2 GLN 12 HG2 GLN 12 1.713 -12.177 -0.732 80 HG3 GLN 12 HG1 GLN 12 2.375 -13.674 -0.084 81 HE21 GLN 12 1HE2 GLN 12 0.765 -13.622 2.340 82 HE22 GLN 12 2HE2 GLN 12 -0.845 -14.003 1.840 83 H ASN 13 H ASN 13 2.529 -8.387 2.040 84 HA ASN 13 HA ASN 13 3.081 -9.038 4.858 85 HB2 ASN 13 HB2 ASN 13 4.933 -7.508 3.026 86 HB3 ASN 13 HB1 ASN 13 5.060 -7.437 4.772 87 HD21 ASN 13 HD21 ASN 13 7.081 -8.318 4.824 88 HD22 ASN 13 HD22 ASN 13 7.387 -9.980 4.477 89 H TYR 14 H TYR 14 1.261 -8.111 5.573 90 HA TYR 14 HA TYR 14 0.551 -5.423 4.933 91 HB2 TYR 14 HB2 TYR 14 -1.144 -7.101 5.562 92 HB3 TYR 14 HB1 TYR 14 -0.413 -7.249 7.153 93 HD1 TYR 14 HD1 TYR 14 -2.230 -4.919 4.913 94 HD2 TYR 14 HD2 TYR 14 -1.014 -5.753 8.902 95 HE1 TYR 14 HE1 TYR 14 -3.699 -3.145 5.734 96 HE2 TYR 14 HE2 TYR 14 -2.491 -3.974 9.727 97 HH TYR 14 HH TYR 14 -4.877 -2.572 7.815 98 H ILE 15 H ILE 15 1.725 -3.750 5.665 99 HA ILE 15 HA ILE 15 3.003 -4.024 8.300 100 HB ILE 15 HB ILE 15 4.468 -2.132 7.672 101 HG12 ILE 15 HG12 ILE 15 3.155 -2.345 4.944 102 HG13 ILE 15 HG11 ILE 15 2.919 -1.025 6.080 103 HG21 ILE 15 HG21 ILE 15 4.473 -4.421 5.711 104 HG22 ILE 15 HG22 ILE 15 5.242 -4.394 7.299 105 HG23 ILE 15 HG23 ILE 15 5.829 -3.336 6.016 106 HD11 ILE 15 HD11 ILE 15 5.516 -1.763 4.747 107 HD12 ILE 15 HD12 ILE 15 5.274 -0.426 5.869 108 HD13 ILE 15 HD13 ILE 15 4.464 -0.421 4.304 109 H GLY 16 H GLY 16 0.266 -2.881 7.099 110 HA2 GLY 16 HA2 GLY 16 -1.146 -1.738 8.756 111 HA3 GLY 16 HA1 GLY 16 0.196 -0.613 8.972 112 H SER 17 H SER 17 -1.082 1.150 8.357 113 HA SER 17 HA SER 17 -1.290 1.426 5.483 114 HB2 SER 17 HB2 SER 17 -3.561 2.469 5.804 115 HB3 SER 17 HB1 SER 17 -3.522 0.730 6.100 116 HG SER 17 HG SER 17 -3.052 2.459 8.233 117 H ILE 18 H ILE 18 -0.482 3.381 4.953 118 HA ILE 18 HA ILE 18 -0.499 5.478 6.953 119 HB ILE 18 HB ILE 18 1.853 6.091 6.210 120 HG12 ILE 18 HG12 ILE 18 1.790 3.253 5.159 121 HG13 ILE 18 HG11 ILE 18 1.999 4.724 4.222 122 HG21 ILE 18 HG21 ILE 18 2.954 4.538 7.777 123 HG22 ILE 18 HG22 ILE 18 1.488 3.557 7.801 124 HG23 ILE 18 HG23 ILE 18 1.453 5.208 8.418 125 HD11 ILE 18 HD11 ILE 18 4.160 5.093 5.278 126 HD12 ILE 18 HD12 ILE 18 4.087 3.500 4.518 127 HD13 ILE 18 HD13 ILE 18 3.915 3.652 6.267 128 HA PRO 19 HA PRO 19 -2.057 7.977 3.644 129 HB2 PRO 19 HB2 PRO 19 -0.288 10.041 4.881 130 HB3 PRO 19 HB1 PRO 19 -1.989 10.161 4.412 131 HG2 PRO 19 HG2 PRO 19 -1.379 9.869 6.953 132 HG3 PRO 19 HG1 PRO 19 -2.716 8.933 6.259 133 HD2 PRO 19 HD2 PRO 19 0.053 8.040 6.952 134 HD3 PRO 19 HD1 PRO 19 -1.490 7.187 7.133 135 H ASP 20 H ASP 20 1.405 8.389 4.386 136 HA ASP 20 HA ASP 20 1.896 8.946 1.555 137 HB2 ASP 20 HB2 ASP 20 3.803 9.046 3.909 138 HB3 ASP 20 HB1 ASP 20 4.229 9.470 2.262 139 H CYS 21 H CYS 21 1.094 6.599 1.485 140 HA CYS 21 HA CYS 21 2.759 4.471 2.376 141 HB2 CYS 21 HB2 CYS 21 0.271 4.365 1.830 142 HB3 CYS 21 HB1 CYS 21 0.738 4.327 0.135 143 H CYS 22 H CYS 22 2.605 6.323 -0.598 144 HA CYS 22 HA CYS 22 4.406 4.480 -1.894 145 HB2 CYS 22 HB2 CYS 22 3.067 6.971 -2.901 146 HB3 CYS 22 HB1 CYS 22 4.223 6.045 -3.855 147 H PHE 23 H PHE 23 4.979 6.716 0.299 148 HA PHE 23 HA PHE 23 7.446 7.617 -0.973 149 HB2 PHE 23 HB2 PHE 23 5.991 8.580 1.487 150 HB3 PHE 23 HB1 PHE 23 7.632 9.094 1.105 151 HD1 PHE 23 HD1 PHE 23 8.083 10.512 -0.813 152 HD2 PHE 23 HD2 PHE 23 4.095 9.387 0.182 153 HE1 PHE 23 HE1 PHE 23 7.218 12.274 -2.288 154 HE2 PHE 23 HE2 PHE 23 3.234 11.143 -1.289 155 HZ PHE 23 HZ PHE 23 4.791 12.591 -2.528 156 H GLY 24 H GLY 24 6.772 4.971 -0.029 157 HA2 GLY 24 HA2 GLY 24 9.259 4.365 1.227 158 HA3 GLY 24 HA1 GLY 24 7.802 3.883 2.113 159 H ARG 25 H ARG 25 9.445 1.928 1.109 160 HA ARG 25 HA ARG 25 8.492 1.062 -1.457 161 HB2 ARG 25 HB2 ARG 25 10.185 -0.249 0.662 162 HB3 ARG 25 HB1 ARG 25 9.719 -1.069 -0.818 163 HG2 ARG 25 HG2 ARG 25 11.220 1.534 -0.768 164 HG3 ARG 25 HG1 ARG 25 12.000 -0.047 -0.846 165 HD2 ARG 25 HD2 ARG 25 10.009 1.038 -2.847 166 HD3 ARG 25 HD1 ARG 25 11.755 0.949 -3.072 167 HE ARG 25 HE ARG 25 11.142 -1.582 -2.498 168 HH11 ARG 25 HH11 ARG 25 9.680 0.654 -4.817 169 HH12 ARG 25 HH12 ARG 25 9.303 -0.544 -5.962 170 HH21 ARG 25 HH21 ARG 25 10.598 -3.267 -4.092 171 HH22 ARG 25 HH22 ARG 25 9.841 -2.810 -5.542 172 H GLY 26 H GLY 26 6.496 0.369 -1.693 173 HA2 GLY 26 HA2 GLY 26 5.554 -1.894 -0.380 174 HA3 GLY 26 HA1 GLY 26 4.843 -0.472 0.377 175 H SER 27 H SER 27 3.325 -2.305 -0.776 176 HA SER 27 HA SER 27 2.335 -1.100 -3.260 177 HB2 SER 27 HB2 SER 27 1.670 -3.817 -2.101 178 HB3 SER 27 HB1 SER 27 1.453 -3.255 -3.759 179 HG SER 27 HG SER 27 3.540 -4.464 -2.615 180 H TYR 28 H TYR 28 0.056 -0.630 -3.187 181 HA TYR 28 HA TYR 28 -1.132 -0.883 -0.524 182 HB2 TYR 28 HB2 TYR 28 -2.071 1.331 -0.555 183 HB3 TYR 28 HB1 TYR 28 -0.345 1.453 -0.812 184 HD1 TYR 28 HD1 TYR 28 -3.647 2.122 -2.176 185 HD2 TYR 28 HD2 TYR 28 0.511 2.078 -3.092 186 HE1 TYR 28 HE1 TYR 28 -4.069 3.546 -4.125 187 HE2 TYR 28 HE2 TYR 28 0.104 3.495 -5.033 188 HH TYR 28 HH TYR 28 -2.802 5.152 -5.526 189 H SER 29 H SER 29 -3.293 -1.170 -0.388 190 HA SER 29 HA SER 29 -4.875 -1.217 -2.807 191 HB2 SER 29 HB2 SER 29 -5.704 -3.497 -2.276 192 HB3 SER 29 HB1 SER 29 -3.992 -3.488 -2.700 193 HG SER 29 HG SER 29 -5.162 -4.280 -0.380 194 H PHE 30 H PHE 30 -7.226 -1.743 -2.097 195 HA PHE 30 HA PHE 30 -7.646 -0.396 0.463 196 HB2 PHE 30 HB2 PHE 30 -9.451 -0.529 -1.968 197 HB3 PHE 30 HB1 PHE 30 -9.806 0.337 -0.474 198 HD1 PHE 30 HD1 PHE 30 -8.362 2.263 0.195 199 HD2 PHE 30 HD2 PHE 30 -8.072 0.446 -3.642 200 HE1 PHE 30 HE1 PHE 30 -7.161 4.236 -0.647 201 HE2 PHE 30 HE2 PHE 30 -6.868 2.417 -4.487 202 HZ PHE 30 HZ PHE 30 -6.412 4.314 -2.991 203 H GLU 31 H GLU 31 -7.261 -3.256 -0.357 204 HA GLU 31 HA GLU 31 -9.477 -4.350 1.203 205 HB2 GLU 31 HB2 GLU 31 -9.931 -4.852 -1.173 206 HB3 GLU 31 HB1 GLU 31 -8.338 -5.564 -1.340 207 HG2 GLU 31 HG2 GLU 31 -10.057 -7.277 -1.163 208 HG3 GLU 31 HG1 GLU 31 -8.959 -7.337 0.212 209 H LEU 32 H LEU 32 -8.918 -6.229 2.374 210 HA LEU 32 HA LEU 32 -6.151 -6.233 3.228 211 HB2 LEU 32 HB2 LEU 32 -8.538 -7.754 4.263 212 HB3 LEU 32 HB1 LEU 32 -6.942 -7.792 4.980 213 HG LEU 32 HG LEU 32 -8.727 -5.365 4.790 214 HD11 LEU 32 HD11 LEU 32 -7.914 -7.041 7.151 215 HD12 LEU 32 HD12 LEU 32 -9.506 -7.035 6.394 216 HD13 LEU 32 HD13 LEU 32 -8.906 -5.585 7.203 217 HD21 LEU 32 HD21 LEU 32 -6.361 -4.768 4.661 218 HD22 LEU 32 HD22 LEU 32 -6.035 -5.721 6.109 219 HD23 LEU 32 HD23 LEU 32 -7.060 -4.290 6.203 220 H GLN 33 H GLN 33 -4.724 -7.463 2.478 221 HA GLN 33 HA GLN 33 -3.636 -8.925 1.222 222 HB2 GLN 33 HB2 GLN 33 -5.417 -10.895 2.665 223 HB3 GLN 33 HB1 GLN 33 -4.019 -11.350 1.716 224 HG2 GLN 33 HG2 GLN 33 -3.346 -11.419 3.974 225 HG3 GLN 33 HG1 GLN 33 -2.635 -9.957 3.305 226 HE21 GLN 33 1HE2 GLN 33 -5.063 -11.252 5.413 227 HE22 GLN 33 2HE2 GLN 33 -5.378 -9.807 6.289 228 HA PRO 34 HA PRO 34 -6.503 -9.694 -2.242 229 HB2 PRO 34 HB2 PRO 34 -5.297 -7.583 -3.721 230 HB3 PRO 34 HB1 PRO 34 -6.925 -7.586 -3.035 231 HG2 PRO 34 HG2 PRO 34 -4.863 -5.920 -2.233 232 HG3 PRO 34 HG1 PRO 34 -6.279 -6.321 -1.249 233 HD2 PRO 34 HD2 PRO 34 -3.524 -7.477 -1.164 234 HD3 PRO 34 HD1 PRO 34 -4.624 -7.076 0.172 235 HA PRO 35 HA PRO 35 -3.211 -11.652 -4.571 236 HB2 PRO 35 HB2 PRO 35 -4.083 -11.303 -7.187 237 HB3 PRO 35 HB1 PRO 35 -4.613 -12.604 -6.123 238 HG2 PRO 35 HG2 PRO 35 -5.979 -10.068 -6.844 239 HG3 PRO 35 HG1 PRO 35 -6.670 -11.660 -6.501 240 HD2 PRO 35 HD2 PRO 35 -6.720 -9.593 -4.729 241 HD3 PRO 35 HD1 PRO 35 -6.702 -11.297 -4.240 242 HA PRO 36 HA PRO 36 0.040 -8.780 -5.240 243 HB2 PRO 36 HB2 PRO 36 0.563 -9.804 -7.922 244 HB3 PRO 36 HB1 PRO 36 1.587 -9.863 -6.494 245 HG2 PRO 36 HG2 PRO 36 -0.134 -11.914 -7.583 246 HG3 PRO 36 HG1 PRO 36 0.993 -12.033 -6.228 247 HD2 PRO 36 HD2 PRO 36 -1.727 -12.191 -6.005 248 HD3 PRO 36 HD1 PRO 36 -0.660 -11.670 -4.681 249 H TRP 37 H TRP 37 -1.700 -9.228 -8.268 250 HA TRP 37 HA TRP 37 -0.937 -6.767 -9.414 251 HB2 TRP 37 HB2 TRP 37 -2.770 -7.312 -11.092 252 HB3 TRP 37 HB1 TRP 37 -1.457 -8.473 -10.924 253 HD1 TRP 37 HD TRP 37 -5.193 -8.054 -10.034 254 HE1 TRP 37 HE1 TRP 37 -6.177 -10.382 -9.621 255 HE3 TRP 37 3HE TRP 37 -0.898 -10.816 -10.287 256 HZ2 TRP 37 HZ2 TRP 37 -5.272 -13.045 -9.434 257 HZ3 TRP 37 HZ3 TRP 37 -1.051 -13.251 -9.966 258 HH2 TRP 37 HH TRP 37 -3.193 -14.338 -9.552 259 H GLU 38 H GLU 38 -3.399 -7.441 -7.141 260 HA GLU 38 HA GLU 38 -5.062 -5.210 -7.929 261 HB2 GLU 38 HB2 GLU 38 -5.188 -7.113 -5.606 262 HB3 GLU 38 HB1 GLU 38 -6.399 -5.873 -5.928 263 HG2 GLU 38 HG2 GLU 38 -5.678 -8.124 -7.790 264 HG3 GLU 38 HG1 GLU 38 -7.051 -8.151 -6.693 265 H CYS 39 H CYS 39 -2.340 -5.754 -5.973 266 HA CYS 39 HA CYS 39 -2.787 -3.357 -4.386 267 HB2 CYS 39 HB2 CYS 39 -0.406 -5.228 -4.509 268 HB3 CYS 39 HB1 CYS 39 -0.561 -3.849 -3.433 269 H TYR 40 H TYR 40 -2.023 -1.466 -4.983 270 HA TYR 40 HA TYR 40 -0.681 -1.233 -7.515 271 HB2 TYR 40 HB2 TYR 40 -1.444 0.903 -5.512 272 HB3 TYR 40 HB1 TYR 40 -0.972 1.168 -7.182 273 HD1 TYR 40 HD1 TYR 40 -2.490 0.235 -9.008 274 HD2 TYR 40 HD2 TYR 40 -3.672 0.541 -4.941 275 HE1 TYR 40 HE1 TYR 40 -4.839 0.097 -9.688 276 HE2 TYR 40 HE2 TYR 40 -6.018 0.402 -5.597 277 HH TYR 40 HH TYR 40 -7.403 0.850 -7.634 278 H GLN 41 H GLN 41 1.392 -1.567 -7.532 279 HA GLN 41 HA GLN 41 3.053 -1.352 -5.208 280 HB2 GLN 41 HB2 GLN 41 3.788 -1.822 -8.103 281 HB3 GLN 41 HB1 GLN 41 4.844 -2.065 -6.718 282 HG2 GLN 41 HG2 GLN 41 3.464 -3.863 -5.918 283 HG3 GLN 41 HG1 GLN 41 2.277 -3.564 -7.183 284 HE21 GLN 41 1HE2 GLN 41 3.695 -6.002 -6.622 285 HE22 GLN 41 2HE2 GLN 41 4.621 -6.395 -8.027 286 H CYS 42 H CYS 42 3.740 0.552 -4.504 287 HA CYS 42 HA CYS 42 3.673 2.901 -6.019 288 HB2 CYS 42 HB2 CYS 42 5.115 2.299 -3.434 289 HB3 CYS 42 HB1 CYS 42 4.866 3.909 -4.103 Start of MODEL 10 1 H PCA 1 H PGL 1 -11.086 2.340 1.058 2 HA PCA 1 HA PGL 1 -11.086 4.847 0.874 3 HB2 PCA 1 HB1 PGL 1 -12.524 5.680 2.423 4 HB3 PCA 1 HB2 PGL 1 -11.172 5.560 3.586 5 HG2 PCA 1 HG1 PGL 1 -13.597 4.041 3.603 6 HG3 PCA 1 HG2 PGL 1 -12.140 3.781 4.623 7 H GLU 2 H GLU 2 -9.639 2.679 3.091 8 HA GLU 2 HA GLU 2 -7.365 4.432 3.568 9 HB2 GLU 2 HB2 GLU 2 -8.168 1.797 4.793 10 HB3 GLU 2 HB1 GLU 2 -6.735 2.716 5.230 11 HG2 GLU 2 HG2 GLU 2 -9.570 3.680 5.516 12 HG3 GLU 2 HG1 GLU 2 -8.578 3.023 6.818 13 H ALA 3 H ALA 3 -5.373 3.946 2.825 14 HA ALA 3 HA ALA 3 -5.173 1.778 0.916 15 HB1 ALA 3 HB1 ALA 3 -3.212 3.949 1.689 16 HB2 ALA 3 HB2 ALA 3 -4.292 3.981 0.296 17 HB3 ALA 3 HB3 ALA 3 -2.993 2.795 0.375 18 H PHE 4 H PHE 4 -4.498 -0.107 1.589 19 HA PHE 4 HA PHE 4 -3.203 -0.348 4.176 20 HB2 PHE 4 HB2 PHE 4 -4.128 -2.506 2.262 21 HB3 PHE 4 HB1 PHE 4 -3.643 -2.745 3.934 22 HD1 PHE 4 HD1 PHE 4 -5.065 -1.380 5.708 23 HD2 PHE 4 HD2 PHE 4 -6.343 -2.277 1.761 24 HE1 PHE 4 HE1 PHE 4 -7.406 -1.046 6.387 25 HE2 PHE 4 HE2 PHE 4 -8.680 -1.947 2.440 26 HZ PHE 4 HZ PHE 4 -9.216 -1.333 4.740 27 H CYS 5 H CYS 5 -1.086 -0.681 4.372 28 HA CYS 5 HA CYS 5 0.456 -0.659 1.915 29 HB2 CYS 5 HB2 CYS 5 1.283 -0.135 4.754 30 HB3 CYS 5 HB1 CYS 5 2.281 0.083 3.320 31 H TYR 6 H TYR 6 1.614 -2.252 1.285 32 HA TYR 6 HA TYR 6 2.376 -4.368 3.164 33 HB2 TYR 6 HB2 TYR 6 1.812 -4.813 0.192 34 HB3 TYR 6 HB1 TYR 6 2.161 -6.001 1.419 35 HD1 TYR 6 HD1 TYR 6 -0.395 -3.591 0.311 36 HD2 TYR 6 HD2 TYR 6 0.455 -6.947 2.764 37 HE1 TYR 6 HE1 TYR 6 -2.753 -3.842 0.766 38 HE2 TYR 6 HE2 TYR 6 -1.936 -7.207 3.233 39 HH TYR 6 HH TYR 6 -4.322 -5.354 1.521 40 H SER 7 H SER 7 4.440 -4.891 3.168 41 HA SER 7 HA SER 7 6.279 -3.172 1.753 42 HB2 SER 7 HB2 SER 7 7.890 -4.448 3.223 43 HB3 SER 7 HB1 SER 7 6.601 -3.574 4.068 44 HG SER 7 HG SER 7 6.707 -5.636 4.927 45 H ASP 8 H ASP 8 4.612 -5.682 0.941 46 HA ASP 8 HA ASP 8 6.674 -7.082 -0.592 47 HB2 ASP 8 HB2 ASP 8 5.844 -8.501 1.165 48 HB3 ASP 8 HB1 ASP 8 4.183 -8.097 0.758 49 H ARG 9 H ARG 9 6.226 -7.332 -2.746 50 HA ARG 9 HA ARG 9 4.064 -5.737 -3.742 51 HB2 ARG 9 HB2 ARG 9 6.391 -7.032 -5.077 52 HB3 ARG 9 HB1 ARG 9 5.087 -6.277 -5.993 53 HG2 ARG 9 HG2 ARG 9 5.462 -4.199 -4.729 54 HG3 ARG 9 HG1 ARG 9 6.853 -4.956 -3.950 55 HD2 ARG 9 HD2 ARG 9 7.921 -5.217 -6.103 56 HD3 ARG 9 HD1 ARG 9 6.486 -4.546 -6.893 57 HE ARG 9 HE ARG 9 7.303 -2.700 -5.026 58 HH11 ARG 9 HH11 ARG 9 8.603 -4.067 -8.021 59 HH12 ARG 9 HH12 ARG 9 9.570 -2.711 -8.397 60 HH21 ARG 9 HH21 ARG 9 8.584 -0.816 -5.581 61 HH22 ARG 9 HH22 ARG 9 9.559 -0.831 -6.977 62 H PHE 10 H PHE 10 4.126 -8.865 -2.790 63 HA PHE 10 HA PHE 10 2.259 -9.626 -4.866 64 HB2 PHE 10 HB2 PHE 10 3.544 -11.276 -2.679 65 HB3 PHE 10 HB1 PHE 10 2.386 -11.891 -3.847 66 HD1 PHE 10 HD1 PHE 10 3.022 -11.982 -6.263 67 HD2 PHE 10 HD2 PHE 10 5.819 -11.073 -3.188 68 HE1 PHE 10 HE1 PHE 10 4.861 -12.544 -7.780 69 HE2 PHE 10 HE2 PHE 10 7.669 -11.633 -4.707 70 HZ PHE 10 HZ PHE 10 7.189 -12.374 -7.010 71 H CYS 11 H CYS 11 2.246 -7.879 -2.247 72 HA CYS 11 HA CYS 11 0.618 -7.051 -0.871 73 HB2 CYS 11 HB2 CYS 11 -1.250 -9.084 -2.123 74 HB3 CYS 11 HB1 CYS 11 -1.672 -7.632 -1.221 75 H GLN 12 H GLN 12 2.282 -9.538 -0.319 76 HA GLN 12 HA GLN 12 0.521 -11.080 1.361 77 HB2 GLN 12 HB2 GLN 12 3.418 -11.398 0.657 78 HB3 GLN 12 HB1 GLN 12 2.532 -12.485 1.721 79 HG2 GLN 12 HG2 GLN 12 1.022 -13.069 -0.067 80 HG3 GLN 12 HG1 GLN 12 1.790 -11.900 -1.134 81 HE21 GLN 12 1HE2 GLN 12 3.660 -13.864 1.040 82 HE22 GLN 12 2HE2 GLN 12 4.363 -14.863 -0.157 83 H ASN 13 H ASN 13 2.680 -8.418 1.895 84 HA ASN 13 HA ASN 13 2.785 -9.257 4.724 85 HB2 ASN 13 HB2 ASN 13 4.897 -7.625 3.299 86 HB3 ASN 13 HB1 ASN 13 4.899 -8.004 5.010 87 HD21 ASN 13 HD21 ASN 13 6.915 -8.587 3.131 88 HD22 ASN 13 HD22 ASN 13 7.104 -10.298 3.070 89 H TYR 14 H TYR 14 1.055 -8.193 5.458 90 HA TYR 14 HA TYR 14 0.549 -5.440 4.855 91 HB2 TYR 14 HB2 TYR 14 -1.328 -6.917 5.333 92 HB3 TYR 14 HB1 TYR 14 -0.651 -7.329 6.902 93 HD1 TYR 14 HD1 TYR 14 -1.031 -5.954 8.797 94 HD2 TYR 14 HD2 TYR 14 -2.231 -4.602 4.949 95 HE1 TYR 14 HE1 TYR 14 -2.262 -4.124 9.837 96 HE2 TYR 14 HE2 TYR 14 -3.472 -2.759 5.990 97 HH TYR 14 HH TYR 14 -4.501 -2.220 8.210 98 H ILE 15 H ILE 15 1.561 -3.795 5.758 99 HA ILE 15 HA ILE 15 2.864 -4.261 8.346 100 HB ILE 15 HB ILE 15 4.317 -2.304 7.843 101 HG12 ILE 15 HG12 ILE 15 3.047 -2.457 5.094 102 HG13 ILE 15 HG11 ILE 15 2.820 -1.155 6.253 103 HG21 ILE 15 HG21 ILE 15 4.387 -4.536 5.825 104 HG22 ILE 15 HG22 ILE 15 5.090 -4.560 7.440 105 HG23 ILE 15 HG23 ILE 15 5.732 -3.463 6.218 106 HD11 ILE 15 HD11 ILE 15 4.387 -0.536 4.505 107 HD12 ILE 15 HD12 ILE 15 5.416 -1.905 4.926 108 HD13 ILE 15 HD13 ILE 15 5.184 -0.588 6.077 109 H GLY 16 H GLY 16 0.332 -2.526 6.901 110 HA2 GLY 16 HA2 GLY 16 -1.047 -1.686 8.948 111 HA3 GLY 16 HA1 GLY 16 0.271 -0.514 9.007 112 H SER 17 H SER 17 -1.858 0.814 8.643 113 HA SER 17 HA SER 17 -1.939 1.310 5.771 114 HB2 SER 17 HB2 SER 17 -4.364 2.060 6.205 115 HB3 SER 17 HB1 SER 17 -4.056 0.326 6.215 116 HG SER 17 HG SER 17 -4.756 2.044 8.290 117 H ILE 18 H ILE 18 -1.516 3.372 5.226 118 HA ILE 18 HA ILE 18 -1.733 5.507 7.153 119 HB ILE 18 HB ILE 18 0.663 6.241 6.657 120 HG12 ILE 18 HG12 ILE 18 0.945 3.351 5.799 121 HG13 ILE 18 HG11 ILE 18 1.129 4.768 4.777 122 HG21 ILE 18 HG21 ILE 18 1.692 4.886 8.423 123 HG22 ILE 18 HG22 ILE 18 0.313 3.789 8.360 124 HG23 ILE 18 HG23 ILE 18 0.083 5.465 8.854 125 HD11 ILE 18 HD11 ILE 18 3.280 3.804 5.363 126 HD12 ILE 18 HD12 ILE 18 2.909 3.996 7.077 127 HD13 ILE 18 HD13 ILE 18 3.111 5.420 6.052 128 HA PRO 19 HA PRO 19 -2.357 7.583 3.246 129 HB2 PRO 19 HB2 PRO 19 -2.545 10.107 4.062 130 HB3 PRO 19 HB1 PRO 19 -3.736 8.908 4.583 131 HG2 PRO 19 HG2 PRO 19 -1.424 10.056 6.078 132 HG3 PRO 19 HG1 PRO 19 -3.043 9.650 6.669 133 HD2 PRO 19 HD2 PRO 19 -0.754 8.068 6.938 134 HD3 PRO 19 HD1 PRO 19 -2.426 7.507 7.134 135 H ASP 20 H ASP 20 0.411 7.378 4.646 136 HA ASP 20 HA ASP 20 1.890 9.101 2.783 137 HB2 ASP 20 HB2 ASP 20 3.631 9.346 4.569 138 HB3 ASP 20 HB1 ASP 20 2.099 10.077 5.014 139 H CYS 21 H CYS 21 1.009 6.613 2.287 140 HA CYS 21 HA CYS 21 2.694 4.474 3.119 141 HB2 CYS 21 HB2 CYS 21 0.249 4.387 2.418 142 HB3 CYS 21 HB1 CYS 21 0.823 4.508 0.762 143 H CYS 22 H CYS 22 2.951 6.831 0.606 144 HA CYS 22 HA CYS 22 4.469 5.080 -1.137 145 HB2 CYS 22 HB2 CYS 22 3.560 7.920 -1.497 146 HB3 CYS 22 HB1 CYS 22 4.456 7.008 -2.699 147 H PHE 23 H PHE 23 5.509 6.338 1.507 148 HA PHE 23 HA PHE 23 7.893 7.516 0.326 149 HB2 PHE 23 HB2 PHE 23 7.004 7.431 3.221 150 HB3 PHE 23 HB1 PHE 23 8.537 8.103 2.687 151 HD1 PHE 23 HD1 PHE 23 8.615 10.211 1.485 152 HD2 PHE 23 HD2 PHE 23 4.915 8.587 2.814 153 HE1 PHE 23 HE1 PHE 23 7.529 12.386 1.107 154 HE2 PHE 23 HE2 PHE 23 3.820 10.759 2.435 155 HZ PHE 23 HZ PHE 23 5.123 12.659 1.582 156 H GLY 24 H GLY 24 8.435 5.450 -0.578 157 HA2 GLY 24 HA2 GLY 24 10.543 4.172 -0.057 158 HA3 GLY 24 HA1 GLY 24 9.659 3.606 1.360 159 H ARG 25 H ARG 25 10.185 1.471 0.265 160 HA ARG 25 HA ARG 25 8.648 0.789 -2.051 161 HB2 ARG 25 HB2 ARG 25 10.689 -0.472 -1.567 162 HB3 ARG 25 HB1 ARG 25 10.050 -0.946 -0.000 163 HG2 ARG 25 HG2 ARG 25 8.311 -2.271 -1.090 164 HG3 ARG 25 HG1 ARG 25 8.919 -1.779 -2.669 165 HD2 ARG 25 HD2 ARG 25 10.532 -3.284 -0.617 166 HD3 ARG 25 HD1 ARG 25 9.657 -4.053 -1.938 167 HE ARG 25 HE ARG 25 11.208 -2.186 -3.145 168 HH11 ARG 25 HH11 ARG 25 11.987 -4.838 -0.916 169 HH12 ARG 25 HH12 ARG 25 13.475 -5.211 -1.643 170 HH21 ARG 25 HH21 ARG 25 13.265 -2.726 -4.162 171 HH22 ARG 25 HH22 ARG 25 14.223 -3.981 -3.520 172 H GLY 26 H GLY 26 6.494 0.710 -1.969 173 HA2 GLY 26 HA2 GLY 26 5.243 -0.782 0.143 174 HA3 GLY 26 HA1 GLY 26 4.866 0.935 0.106 175 H SER 27 H SER 27 3.667 -1.855 -0.647 176 HA SER 27 HA SER 27 2.369 -1.021 -3.136 177 HB2 SER 27 HB2 SER 27 2.122 -3.634 -1.625 178 HB3 SER 27 HB1 SER 27 1.671 -3.311 -3.299 179 HG SER 27 HG SER 27 3.839 -4.333 -2.515 180 H TYR 28 H TYR 28 0.106 -0.659 -3.027 181 HA TYR 28 HA TYR 28 -1.056 -0.986 -0.387 182 HB2 TYR 28 HB2 TYR 28 -2.080 1.191 -0.371 183 HB3 TYR 28 HB1 TYR 28 -0.346 1.377 -0.542 184 HD1 TYR 28 HD1 TYR 28 0.594 2.139 -2.777 185 HD2 TYR 28 HD2 TYR 28 -3.602 2.004 -2.009 186 HE1 TYR 28 HE1 TYR 28 0.195 3.617 -4.675 187 HE2 TYR 28 HE2 TYR 28 -4.002 3.476 -3.916 188 HH TYR 28 HH TYR 28 -1.648 4.152 -6.232 189 H SER 29 H SER 29 -3.142 -1.504 -0.320 190 HA SER 29 HA SER 29 -4.617 -1.589 -2.835 191 HB2 SER 29 HB2 SER 29 -5.445 -3.853 -2.209 192 HB3 SER 29 HB1 SER 29 -3.702 -3.840 -2.481 193 HG SER 29 HG SER 29 -5.131 -4.341 -0.178 194 H PHE 30 H PHE 30 -6.992 -2.043 -2.288 195 HA PHE 30 HA PHE 30 -7.620 -0.593 0.164 196 HB2 PHE 30 HB2 PHE 30 -9.283 -0.950 -2.340 197 HB3 PHE 30 HB1 PHE 30 -9.770 -0.030 -0.916 198 HD1 PHE 30 HD1 PHE 30 -8.213 1.890 -0.184 199 HD2 PHE 30 HD2 PHE 30 -8.110 0.110 -4.045 200 HE1 PHE 30 HE1 PHE 30 -7.064 3.872 -1.061 201 HE2 PHE 30 HE2 PHE 30 -6.954 2.100 -4.931 202 HZ PHE 30 HZ PHE 30 -6.431 3.980 -3.436 203 H GLU 31 H GLU 31 -7.211 -3.545 -0.641 204 HA GLU 31 HA GLU 31 -9.351 -4.539 1.109 205 HB2 GLU 31 HB2 GLU 31 -8.143 -5.910 -1.298 206 HB3 GLU 31 HB1 GLU 31 -9.108 -6.746 -0.095 207 HG2 GLU 31 HG2 GLU 31 -11.018 -5.329 -0.655 208 HG3 GLU 31 HG1 GLU 31 -10.036 -4.496 -1.862 209 H LEU 32 H LEU 32 -8.720 -6.184 2.535 210 HA LEU 32 HA LEU 32 -5.949 -6.082 3.309 211 HB2 LEU 32 HB2 LEU 32 -8.324 -7.500 4.507 212 HB3 LEU 32 HB1 LEU 32 -6.702 -7.668 5.132 213 HG LEU 32 HG LEU 32 -7.866 -6.190 6.535 214 HD11 LEU 32 HD11 LEU 32 -6.035 -4.574 4.808 215 HD12 LEU 32 HD12 LEU 32 -5.590 -5.596 6.173 216 HD13 LEU 32 HD13 LEU 32 -6.568 -4.153 6.434 217 HD21 LEU 32 HD21 LEU 32 -8.598 -4.560 4.105 218 HD22 LEU 32 HD22 LEU 32 -8.911 -4.093 5.776 219 HD23 LEU 32 HD23 LEU 32 -9.697 -5.519 5.098 220 H GLN 33 H GLN 33 -4.556 -7.258 2.426 221 HA GLN 33 HA GLN 33 -3.468 -8.805 1.289 222 HB2 GLN 33 HB2 GLN 33 -4.982 -10.642 3.128 223 HB3 GLN 33 HB1 GLN 33 -3.620 -11.142 2.139 224 HG2 GLN 33 HG2 GLN 33 -2.181 -9.558 3.291 225 HG3 GLN 33 HG1 GLN 33 -3.547 -9.017 4.267 226 HE21 GLN 33 1HE2 GLN 33 -1.276 -11.567 3.686 227 HE22 GLN 33 2HE2 GLN 33 -1.606 -12.433 5.138 228 HA PRO 34 HA PRO 34 -6.426 -10.217 -1.821 229 HB2 PRO 34 HB2 PRO 34 -6.186 -8.281 -3.638 230 HB3 PRO 34 HB1 PRO 34 -7.163 -8.010 -2.192 231 HG2 PRO 34 HG2 PRO 34 -4.438 -7.008 -2.847 232 HG3 PRO 34 HG1 PRO 34 -5.737 -6.219 -1.939 233 HD2 PRO 34 HD2 PRO 34 -3.529 -7.622 -0.857 234 HD3 PRO 34 HD1 PRO 34 -4.953 -7.046 0.020 235 HA PRO 35 HA PRO 35 -3.211 -11.975 -4.482 236 HB2 PRO 35 HB2 PRO 35 -4.167 -11.408 -7.040 237 HB3 PRO 35 HB1 PRO 35 -4.635 -12.808 -6.073 238 HG2 PRO 35 HG2 PRO 35 -6.040 -10.206 -6.447 239 HG3 PRO 35 HG1 PRO 35 -6.720 -11.836 -6.347 240 HD2 PRO 35 HD2 PRO 35 -6.854 -10.164 -4.277 241 HD3 PRO 35 HD1 PRO 35 -6.554 -11.895 -4.033 242 HA PRO 36 HA PRO 36 -0.082 -8.991 -5.322 243 HB2 PRO 36 HB2 PRO 36 0.763 -9.830 -7.871 244 HB3 PRO 36 HB1 PRO 36 1.403 -10.394 -6.336 245 HG2 PRO 36 HG2 PRO 36 -0.663 -11.622 -8.086 246 HG3 PRO 36 HG1 PRO 36 0.588 -12.402 -7.102 247 HD2 PRO 36 HD2 PRO 36 -1.931 -12.416 -6.310 248 HD3 PRO 36 HD1 PRO 36 -0.632 -12.123 -5.127 249 H TRP 37 H TRP 37 -2.180 -9.545 -8.091 250 HA TRP 37 HA TRP 37 -1.409 -7.151 -9.409 251 HB2 TRP 37 HB2 TRP 37 -3.300 -7.654 -10.965 252 HB3 TRP 37 HB1 TRP 37 -2.112 -8.936 -10.797 253 HD1 TRP 37 HD TRP 37 -5.745 -8.079 -9.662 254 HE1 TRP 37 HE1 TRP 37 -6.990 -10.301 -9.322 255 HE3 TRP 37 3HE TRP 37 -1.871 -11.381 -10.344 256 HZ2 TRP 37 HZ2 TRP 37 -6.458 -13.028 -9.324 257 HZ3 TRP 37 HZ3 TRP 37 -2.361 -13.791 -10.148 258 HH2 TRP 37 HH TRP 37 -4.602 -14.583 -9.648 259 H GLU 38 H GLU 38 -3.499 -7.649 -6.827 260 HA GLU 38 HA GLU 38 -5.339 -5.557 -7.576 261 HB2 GLU 38 HB2 GLU 38 -5.155 -7.387 -5.223 262 HB3 GLU 38 HB1 GLU 38 -6.371 -6.119 -5.350 263 HG2 GLU 38 HG2 GLU 38 -5.966 -8.269 -7.399 264 HG3 GLU 38 HG1 GLU 38 -7.141 -8.397 -6.098 265 H CYS 39 H CYS 39 -2.348 -5.582 -6.193 266 HA CYS 39 HA CYS 39 -2.934 -3.237 -4.560 267 HB2 CYS 39 HB2 CYS 39 -0.379 -4.818 -4.838 268 HB3 CYS 39 HB1 CYS 39 -0.572 -3.386 -3.836 269 H TYR 40 H TYR 40 -2.134 -1.295 -4.989 270 HA TYR 40 HA TYR 40 -0.971 -0.847 -7.628 271 HB2 TYR 40 HB2 TYR 40 -1.935 1.162 -5.558 272 HB3 TYR 40 HB1 TYR 40 -1.570 1.476 -7.248 273 HD1 TYR 40 HD1 TYR 40 -3.154 0.812 -9.008 274 HD2 TYR 40 HD2 TYR 40 -4.031 0.181 -4.893 275 HE1 TYR 40 HE1 TYR 40 -5.510 0.440 -9.570 276 HE2 TYR 40 HE2 TYR 40 -6.381 -0.199 -5.442 277 HH TYR 40 HH TYR 40 -7.469 -0.751 -8.561 278 H GLN 41 H GLN 41 1.004 0.579 -7.569 279 HA GLN 41 HA GLN 41 2.359 0.217 -5.014 280 HB2 GLN 41 HB2 GLN 41 4.446 -0.280 -6.232 281 HB3 GLN 41 HB1 GLN 41 3.200 -1.488 -6.490 282 HG2 GLN 41 HG2 GLN 41 2.688 -0.406 -8.661 283 HG3 GLN 41 HG1 GLN 41 4.058 0.672 -8.394 284 HE21 GLN 41 1HE2 GLN 41 6.126 -0.187 -8.412 285 HE22 GLN 41 2HE2 GLN 41 6.489 -1.702 -9.151 286 H CYS 42 H CYS 42 3.735 1.805 -4.381 287 HA CYS 42 HA CYS 42 3.188 4.332 -5.595 288 HB2 CYS 42 HB2 CYS 42 4.831 3.559 -3.187 289 HB3 CYS 42 HB1 CYS 42 4.547 5.217 -3.705 Start of MODEL 11 1 H PCA 1 H PGL 1 -10.815 3.755 2.816 2 HA PCA 1 HA PGL 1 -10.103 5.846 1.634 3 HB2 PCA 1 HB1 PGL 1 -10.744 7.736 2.751 4 HB3 PCA 1 HB2 PGL 1 -9.514 7.387 3.998 5 HG2 PCA 1 HG1 PGL 1 -12.427 6.950 4.101 6 HG3 PCA 1 HG2 PGL 1 -11.214 6.884 5.426 7 H GLU 2 H GLU 2 -8.980 4.248 4.465 8 HA GLU 2 HA GLU 2 -6.252 5.113 4.201 9 HB2 GLU 2 HB2 GLU 2 -7.429 2.861 5.831 10 HB3 GLU 2 HB1 GLU 2 -5.784 3.461 5.955 11 HG2 GLU 2 HG2 GLU 2 -8.278 5.006 6.555 12 HG3 GLU 2 HG1 GLU 2 -7.200 4.296 7.756 13 H ALA 3 H ALA 3 -4.776 4.221 2.953 14 HA ALA 3 HA ALA 3 -5.442 1.853 1.432 15 HB1 ALA 3 HB1 ALA 3 -4.458 3.771 0.265 16 HB2 ALA 3 HB2 ALA 3 -3.394 2.369 0.190 17 HB3 ALA 3 HB3 ALA 3 -3.038 3.685 1.310 18 H PHE 4 H PHE 4 -4.595 -0.076 1.851 19 HA PHE 4 HA PHE 4 -3.098 -0.400 4.297 20 HB2 PHE 4 HB2 PHE 4 -4.068 -2.463 2.310 21 HB3 PHE 4 HB1 PHE 4 -3.457 -2.799 3.921 22 HD1 PHE 4 HD1 PHE 4 -6.316 -2.328 1.973 23 HD2 PHE 4 HD2 PHE 4 -4.807 -1.583 5.872 24 HE1 PHE 4 HE1 PHE 4 -8.616 -2.135 2.828 25 HE2 PHE 4 HE2 PHE 4 -7.090 -1.392 6.727 26 HZ PHE 4 HZ PHE 4 -9.008 -1.672 5.199 27 H CYS 5 H CYS 5 -0.975 -0.945 4.407 28 HA CYS 5 HA CYS 5 0.452 -0.764 1.863 29 HB2 CYS 5 HB2 CYS 5 1.351 -0.044 4.646 30 HB3 CYS 5 HB1 CYS 5 2.352 0.053 3.201 31 H TYR 6 H TYR 6 1.522 -2.385 1.178 32 HA TYR 6 HA TYR 6 2.380 -4.502 3.036 33 HB2 TYR 6 HB2 TYR 6 1.536 -4.905 0.167 34 HB3 TYR 6 HB1 TYR 6 1.930 -6.138 1.324 35 HD1 TYR 6 HD1 TYR 6 -0.653 -3.752 0.291 36 HD2 TYR 6 HD2 TYR 6 0.337 -6.845 3.026 37 HE1 TYR 6 HE1 TYR 6 -2.979 -3.889 0.954 38 HE2 TYR 6 HE2 TYR 6 -1.998 -6.995 3.710 39 HH TYR 6 HH TYR 6 -4.552 -5.263 2.046 40 H SER 7 H SER 7 4.438 -4.522 3.083 41 HA SER 7 HA SER 7 6.034 -3.351 0.952 42 HB2 SER 7 HB2 SER 7 6.708 -4.510 3.638 43 HB3 SER 7 HB1 SER 7 7.931 -3.811 2.552 44 HG SER 7 HG SER 7 6.443 -1.946 2.544 45 H ASP 8 H ASP 8 4.634 -5.476 0.177 46 HA ASP 8 HA ASP 8 6.610 -7.384 -0.698 47 HB2 ASP 8 HB2 ASP 8 5.746 -8.544 1.196 48 HB3 ASP 8 HB1 ASP 8 4.099 -8.032 0.842 49 H ARG 9 H ARG 9 6.147 -7.928 -2.796 50 HA ARG 9 HA ARG 9 4.088 -6.329 -4.022 51 HB2 ARG 9 HB2 ARG 9 6.151 -8.107 -5.274 52 HB3 ARG 9 HB1 ARG 9 5.054 -7.047 -6.148 53 HG2 ARG 9 HG2 ARG 9 6.022 -5.132 -4.838 54 HG3 ARG 9 HG1 ARG 9 7.255 -6.263 -4.275 55 HD2 ARG 9 HD2 ARG 9 6.635 -5.541 -7.105 56 HD3 ARG 9 HD1 ARG 9 8.047 -5.004 -6.188 57 HE ARG 9 HE ARG 9 7.668 -7.868 -6.487 58 HH11 ARG 9 HH11 ARG 9 9.410 -4.992 -7.600 59 HH12 ARG 9 HH12 ARG 9 10.638 -5.866 -8.383 60 HH21 ARG 9 HH21 ARG 9 9.330 -9.073 -7.594 61 HH22 ARG 9 HH22 ARG 9 10.575 -8.236 -8.403 62 H PHE 10 H PHE 10 3.950 -9.273 -2.619 63 HA PHE 10 HA PHE 10 2.071 -10.317 -4.580 64 HB2 PHE 10 HB2 PHE 10 3.293 -11.641 -2.148 65 HB3 PHE 10 HB1 PHE 10 2.211 -12.410 -3.298 66 HD1 PHE 10 HD1 PHE 10 5.584 -11.697 -2.457 67 HD2 PHE 10 HD2 PHE 10 3.017 -12.571 -5.726 68 HE1 PHE 10 HE1 PHE 10 7.523 -12.410 -3.786 69 HE2 PHE 10 HE2 PHE 10 4.955 -13.285 -7.056 70 HZ PHE 10 HZ PHE 10 7.200 -13.210 -6.090 71 H CYS 11 H CYS 11 2.131 -8.225 -2.180 72 HA CYS 11 HA CYS 11 0.538 -7.193 -0.904 73 HB2 CYS 11 HB2 CYS 11 -1.353 -9.252 -2.051 74 HB3 CYS 11 HB1 CYS 11 -1.801 -7.797 -1.175 75 H GLN 12 H GLN 12 2.047 -9.712 -0.042 76 HA GLN 12 HA GLN 12 0.121 -10.812 1.848 77 HB2 GLN 12 HB2 GLN 12 2.848 -11.765 1.031 78 HB3 GLN 12 HB1 GLN 12 1.817 -12.566 2.210 79 HG2 GLN 12 HG2 GLN 12 0.150 -13.004 0.537 80 HG3 GLN 12 HG1 GLN 12 1.033 -12.051 -0.647 81 HE21 GLN 12 1HE2 GLN 12 2.606 -14.262 1.584 82 HE22 GLN 12 2HE2 GLN 12 3.072 -15.385 0.371 83 H ASN 13 H ASN 13 2.562 -8.445 1.944 84 HA ASN 13 HA ASN 13 2.966 -9.138 4.777 85 HB2 ASN 13 HB2 ASN 13 4.972 -7.771 2.971 86 HB3 ASN 13 HB1 ASN 13 5.134 -7.824 4.714 87 HD21 ASN 13 HD21 ASN 13 7.042 -8.978 4.620 88 HD22 ASN 13 HD22 ASN 13 7.131 -10.630 4.179 89 H TYR 14 H TYR 14 1.411 -8.050 5.693 90 HA TYR 14 HA TYR 14 0.787 -5.336 4.998 91 HB2 TYR 14 HB2 TYR 14 -0.950 -6.969 5.618 92 HB3 TYR 14 HB1 TYR 14 -0.214 -7.149 7.196 93 HD1 TYR 14 HD1 TYR 14 -0.594 -5.500 8.936 94 HD2 TYR 14 HD2 TYR 14 -2.205 -4.950 5.041 95 HE1 TYR 14 HE1 TYR 14 -2.086 -3.766 9.807 96 HE2 TYR 14 HE2 TYR 14 -3.678 -3.217 5.885 97 HH TYR 14 HH TYR 14 -4.742 -2.676 8.193 98 H ILE 15 H ILE 15 2.013 -3.720 5.760 99 HA ILE 15 HA ILE 15 3.384 -4.110 8.319 100 HB ILE 15 HB ILE 15 4.722 -2.106 7.781 101 HG12 ILE 15 HG12 ILE 15 3.292 -2.119 5.105 102 HG13 ILE 15 HG11 ILE 15 2.971 -0.970 6.395 103 HG21 ILE 15 HG21 ILE 15 6.022 -3.072 5.929 104 HG22 ILE 15 HG22 ILE 15 4.696 -4.186 5.599 105 HG23 ILE 15 HG23 ILE 15 5.565 -4.281 7.130 106 HD11 ILE 15 HD11 ILE 15 5.575 -1.295 4.922 107 HD12 ILE 15 HD12 ILE 15 5.257 -0.131 6.209 108 HD13 ILE 15 HD13 ILE 15 4.392 -0.011 4.676 109 H GLY 16 H GLY 16 0.800 -2.416 6.870 110 HA2 GLY 16 HA2 GLY 16 -0.527 -1.618 9.011 111 HA3 GLY 16 HA1 GLY 16 0.659 -0.323 8.829 112 H SER 17 H SER 17 -1.066 1.150 8.303 113 HA SER 17 HA SER 17 -1.694 1.052 5.497 114 HB2 SER 17 HB2 SER 17 -4.123 1.477 5.964 115 HB3 SER 17 HB1 SER 17 -3.567 -0.140 6.402 116 HG SER 17 HG SER 17 -3.770 2.034 8.196 117 H ILE 18 H ILE 18 -1.531 3.035 4.680 118 HA ILE 18 HA ILE 18 -2.178 5.357 6.212 119 HB ILE 18 HB ILE 18 0.007 6.505 5.655 120 HG12 ILE 18 HG12 ILE 18 0.990 3.704 5.092 121 HG13 ILE 18 HG11 ILE 18 0.735 4.973 3.901 122 HG21 ILE 18 HG21 ILE 18 -0.334 5.769 7.936 123 HG22 ILE 18 HG22 ILE 18 1.354 5.544 7.476 124 HG23 ILE 18 HG23 ILE 18 0.265 4.163 7.527 125 HD11 ILE 18 HD11 ILE 18 2.719 5.071 6.161 126 HD12 ILE 18 HD12 ILE 18 2.491 6.298 4.918 127 HD13 ILE 18 HD13 ILE 18 3.100 4.700 4.480 128 HA PRO 19 HA PRO 19 -3.535 6.398 2.072 129 HB2 PRO 19 HB2 PRO 19 -3.200 9.222 2.917 130 HB3 PRO 19 HB1 PRO 19 -4.642 8.402 2.311 131 HG2 PRO 19 HG2 PRO 19 -4.433 9.055 4.887 132 HG3 PRO 19 HG1 PRO 19 -5.184 7.530 4.386 133 HD2 PRO 19 HD2 PRO 19 -2.444 8.016 5.489 134 HD3 PRO 19 HD1 PRO 19 -3.604 6.707 5.827 135 H ASP 20 H ASP 20 -0.945 8.143 3.604 136 HA ASP 20 HA ASP 20 0.362 8.951 1.161 137 HB2 ASP 20 HB2 ASP 20 1.977 9.984 2.788 138 HB3 ASP 20 HB1 ASP 20 0.317 10.503 3.011 139 H CYS 21 H CYS 21 0.148 6.347 1.121 140 HA CYS 21 HA CYS 21 2.109 4.790 2.492 141 HB2 CYS 21 HB2 CYS 21 -0.145 4.013 1.667 142 HB3 CYS 21 HB1 CYS 21 0.541 3.994 0.049 143 H CYS 22 H CYS 22 2.109 6.394 -0.637 144 HA CYS 22 HA CYS 22 4.169 4.718 -1.640 145 HB2 CYS 22 HB2 CYS 22 2.920 7.185 -2.795 146 HB3 CYS 22 HB1 CYS 22 4.245 6.329 -3.583 147 H PHE 23 H PHE 23 4.478 7.011 0.608 148 HA PHE 23 HA PHE 23 7.056 7.933 -0.311 149 HB2 PHE 23 HB2 PHE 23 5.699 8.219 2.382 150 HB3 PHE 23 HB1 PHE 23 7.250 8.942 1.974 151 HD1 PHE 23 HD1 PHE 23 7.348 10.684 0.189 152 HD2 PHE 23 HD2 PHE 23 3.671 9.243 1.754 153 HE1 PHE 23 HE1 PHE 23 6.200 12.664 -0.707 154 HE2 PHE 23 HE2 PHE 23 2.510 11.225 0.857 155 HZ PHE 23 HZ PHE 23 3.773 12.934 -0.372 156 H GLY 24 H GLY 24 5.769 5.190 1.102 157 HA2 GLY 24 HA2 GLY 24 8.395 4.322 2.076 158 HA3 GLY 24 HA1 GLY 24 6.850 3.653 2.607 159 H ARG 25 H ARG 25 9.022 2.185 1.454 160 HA ARG 25 HA ARG 25 8.251 1.574 -1.237 161 HB2 ARG 25 HB2 ARG 25 10.239 0.192 0.584 162 HB3 ARG 25 HB1 ARG 25 9.983 -0.204 -1.109 163 HG2 ARG 25 HG2 ARG 25 10.954 2.451 -0.064 164 HG3 ARG 25 HG1 ARG 25 11.957 1.208 -0.814 165 HD2 ARG 25 HD2 ARG 25 10.766 1.437 -2.898 166 HD3 ARG 25 HD1 ARG 25 9.611 2.531 -2.162 167 HE ARG 25 HE ARG 25 12.084 3.693 -1.854 168 HH11 ARG 25 HH11 ARG 25 10.158 2.582 -4.614 169 HH12 ARG 25 HH12 ARG 25 10.527 3.925 -5.584 170 HH21 ARG 25 HH21 ARG 25 12.608 5.527 -3.240 171 HH22 ARG 25 HH22 ARG 25 11.900 5.621 -4.799 172 H GLY 26 H GLY 26 6.821 0.172 -1.934 173 HA2 GLY 26 HA2 GLY 26 6.274 -2.312 -1.146 174 HA3 GLY 26 HA1 GLY 26 5.366 -1.357 0.018 175 H SER 27 H SER 27 3.531 -2.373 -0.846 176 HA SER 27 HA SER 27 2.507 -1.208 -3.341 177 HB2 SER 27 HB2 SER 27 1.711 -3.878 -2.170 178 HB3 SER 27 HB1 SER 27 1.458 -3.274 -3.806 179 HG SER 27 HG SER 27 3.524 -4.625 -2.746 180 H TYR 28 H TYR 28 0.274 -0.594 -3.108 181 HA TYR 28 HA TYR 28 -0.810 -0.896 -0.406 182 HB2 TYR 28 HB2 TYR 28 -1.723 1.345 -0.403 183 HB3 TYR 28 HB1 TYR 28 -0.004 1.452 -0.723 184 HD1 TYR 28 HD1 TYR 28 0.781 2.036 -3.016 185 HD2 TYR 28 HD2 TYR 28 -3.348 2.120 -1.996 186 HE1 TYR 28 HE1 TYR 28 0.327 3.379 -4.991 187 HE2 TYR 28 HE2 TYR 28 -3.817 3.464 -3.976 188 HH TYR 28 HH TYR 28 -1.555 3.850 -6.475 189 H SER 29 H SER 29 -3.017 -1.159 -0.266 190 HA SER 29 HA SER 29 -4.556 -1.182 -2.713 191 HB2 SER 29 HB2 SER 29 -5.366 -3.482 -2.299 192 HB3 SER 29 HB1 SER 29 -3.628 -3.458 -2.587 193 HG SER 29 HG SER 29 -4.652 -4.642 -0.656 194 H PHE 30 H PHE 30 -6.900 -1.762 -2.076 195 HA PHE 30 HA PHE 30 -7.425 -0.456 0.482 196 HB2 PHE 30 HB2 PHE 30 -9.118 -0.547 -2.027 197 HB3 PHE 30 HB1 PHE 30 -9.604 0.211 -0.513 198 HD1 PHE 30 HD1 PHE 30 -7.773 0.609 -3.585 199 HD2 PHE 30 HD2 PHE 30 -8.257 2.159 0.348 200 HE1 PHE 30 HE1 PHE 30 -6.644 2.686 -4.267 201 HE2 PHE 30 HE2 PHE 30 -7.137 4.240 -0.330 202 HZ PHE 30 HZ PHE 30 -6.327 4.504 -2.638 203 H GLU 31 H GLU 31 -6.926 -3.325 -0.228 204 HA GLU 31 HA GLU 31 -9.224 -4.400 1.217 205 HB2 GLU 31 HB2 GLU 31 -9.557 -4.880 -1.220 206 HB3 GLU 31 HB1 GLU 31 -8.013 -5.716 -1.238 207 HG2 GLU 31 HG2 GLU 31 -8.899 -7.334 0.394 208 HG3 GLU 31 HG1 GLU 31 -10.453 -6.509 0.336 209 H LEU 32 H LEU 32 -8.670 -6.151 2.565 210 HA LEU 32 HA LEU 32 -5.934 -6.234 3.387 211 HB2 LEU 32 HB2 LEU 32 -8.323 -7.826 4.297 212 HB3 LEU 32 HB1 LEU 32 -6.737 -7.930 5.032 213 HG LEU 32 HG LEU 32 -8.461 -5.450 4.957 214 HD11 LEU 32 HD11 LEU 32 -9.372 -7.172 6.409 215 HD12 LEU 32 HD12 LEU 32 -8.705 -5.834 7.353 216 HD13 LEU 32 HD13 LEU 32 -7.802 -7.344 7.198 217 HD21 LEU 32 HD21 LEU 32 -6.077 -4.915 4.965 218 HD22 LEU 32 HD22 LEU 32 -5.828 -6.000 6.332 219 HD23 LEU 32 HD23 LEU 32 -6.809 -4.548 6.524 220 H GLN 33 H GLN 33 -4.472 -7.274 2.451 221 HA GLN 33 HA GLN 33 -3.348 -8.600 1.058 222 HB2 GLN 33 HB2 GLN 33 -4.691 -10.668 2.783 223 HB3 GLN 33 HB1 GLN 33 -3.406 -11.047 1.650 224 HG2 GLN 33 HG2 GLN 33 -1.886 -9.567 2.859 225 HG3 GLN 33 HG1 GLN 33 -3.179 -9.155 3.985 226 HE21 GLN 33 1HE2 GLN 33 -0.556 -10.467 4.453 227 HE22 GLN 33 2HE2 GLN 33 -0.933 -11.951 5.220 228 HA PRO 34 HA PRO 34 -6.503 -9.751 -2.063 229 HB2 PRO 34 HB2 PRO 34 -5.984 -7.838 -3.878 230 HB3 PRO 34 HB1 PRO 34 -6.996 -7.487 -2.473 231 HG2 PRO 34 HG2 PRO 34 -4.110 -6.865 -2.928 232 HG3 PRO 34 HG1 PRO 34 -5.382 -5.835 -2.245 233 HD2 PRO 34 HD2 PRO 34 -3.573 -7.221 -0.721 234 HD3 PRO 34 HD1 PRO 34 -5.184 -6.756 -0.170 235 HA PRO 35 HA PRO 35 -3.375 -11.757 -4.611 236 HB2 PRO 35 HB2 PRO 35 -4.200 -11.285 -7.210 237 HB3 PRO 35 HB1 PRO 35 -4.846 -12.562 -6.180 238 HG2 PRO 35 HG2 PRO 35 -5.962 -9.867 -6.779 239 HG3 PRO 35 HG1 PRO 35 -6.805 -11.417 -6.618 240 HD2 PRO 35 HD2 PRO 35 -6.830 -9.593 -4.655 241 HD3 PRO 35 HD1 PRO 35 -6.781 -11.338 -4.321 242 HA PRO 36 HA PRO 36 -0.011 -8.971 -5.356 243 HB2 PRO 36 HB2 PRO 36 0.586 -10.042 -7.965 244 HB3 PRO 36 HB1 PRO 36 1.476 -10.267 -6.467 245 HG2 PRO 36 HG2 PRO 36 -0.502 -12.015 -7.754 246 HG3 PRO 36 HG1 PRO 36 0.701 -12.411 -6.519 247 HD2 PRO 36 HD2 PRO 36 -1.935 -12.354 -5.996 248 HD3 PRO 36 HD1 PRO 36 -0.731 -11.867 -4.782 249 H TRP 37 H TRP 37 -1.932 -9.496 -8.291 250 HA TRP 37 HA TRP 37 -1.084 -7.107 -9.568 251 HB2 TRP 37 HB2 TRP 37 -2.934 -7.628 -11.197 252 HB3 TRP 37 HB1 TRP 37 -1.722 -8.881 -10.982 253 HD1 TRP 37 HD TRP 37 -5.435 -8.131 -10.091 254 HE1 TRP 37 HE1 TRP 37 -6.601 -10.361 -9.662 255 HE3 TRP 37 3HE TRP 37 -1.377 -11.245 -10.271 256 HZ2 TRP 37 HZ2 TRP 37 -5.924 -13.084 -9.414 257 HZ3 TRP 37 HZ3 TRP 37 -1.730 -13.650 -9.912 258 HH2 TRP 37 HH TRP 37 -3.957 -14.547 -9.494 259 H GLU 38 H GLU 38 -3.418 -7.613 -7.174 260 HA GLU 38 HA GLU 38 -5.117 -5.462 -8.016 261 HB2 GLU 38 HB2 GLU 38 -5.134 -7.362 -5.729 262 HB3 GLU 38 HB1 GLU 38 -6.216 -5.969 -5.764 263 HG2 GLU 38 HG2 GLU 38 -6.020 -8.013 -7.943 264 HG3 GLU 38 HG1 GLU 38 -7.229 -8.094 -6.673 265 H CYS 39 H CYS 39 -2.363 -5.801 -6.005 266 HA CYS 39 HA CYS 39 -2.907 -3.368 -4.563 267 HB2 CYS 39 HB2 CYS 39 -0.380 -5.010 -4.761 268 HB3 CYS 39 HB1 CYS 39 -0.585 -3.586 -3.747 269 H TYR 40 H TYR 40 -2.088 -1.415 -4.954 270 HA TYR 40 HA TYR 40 -1.026 -0.974 -7.610 271 HB2 TYR 40 HB2 TYR 40 -1.755 1.010 -5.431 272 HB3 TYR 40 HB1 TYR 40 -1.463 1.370 -7.127 273 HD1 TYR 40 HD1 TYR 40 -3.875 0.145 -4.687 274 HD2 TYR 40 HD2 TYR 40 -3.140 0.767 -8.826 275 HE1 TYR 40 HE1 TYR 40 -6.269 -0.151 -5.147 276 HE2 TYR 40 HE2 TYR 40 -5.527 0.479 -9.298 277 HH TYR 40 HH TYR 40 -7.916 0.510 -6.930 278 H GLN 41 H GLN 41 1.108 -0.709 -7.855 279 HA GLN 41 HA GLN 41 2.696 -0.843 -5.427 280 HB2 GLN 41 HB2 GLN 41 3.509 -1.291 -8.300 281 HB3 GLN 41 HB1 GLN 41 4.554 -1.495 -6.900 282 HG2 GLN 41 HG2 GLN 41 3.054 -3.252 -6.055 283 HG3 GLN 41 HG1 GLN 41 2.068 -3.075 -7.501 284 HE21 GLN 41 1HE2 GLN 41 4.446 -2.693 -9.232 285 HE22 GLN 41 2HE2 GLN 41 5.156 -4.255 -9.349 286 H CYS 42 H CYS 42 3.929 0.743 -4.733 287 HA CYS 42 HA CYS 42 3.704 3.277 -6.024 288 HB2 CYS 42 HB2 CYS 42 5.199 2.437 -3.531 289 HB3 CYS 42 HB1 CYS 42 5.003 4.100 -4.078 Start of MODEL 12 1 H PCA 1 H PGL 1 -11.915 0.829 2.942 2 HA PCA 1 HA PGL 1 -12.330 3.097 1.930 3 HB2 PCA 1 HB1 PGL 1 -13.513 4.453 3.332 4 HB3 PCA 1 HB2 PGL 1 -12.055 4.615 4.351 5 HG2 PCA 1 HG1 PGL 1 -14.465 3.055 4.876 6 HG3 PCA 1 HG2 PGL 1 -13.031 3.305 5.931 7 H GLU 2 H GLU 2 -10.249 1.917 4.384 8 HA GLU 2 HA GLU 2 -8.195 3.895 3.991 9 HB2 GLU 2 HB2 GLU 2 -8.280 1.367 5.627 10 HB3 GLU 2 HB1 GLU 2 -6.927 2.487 5.600 11 HG2 GLU 2 HG2 GLU 2 -9.726 3.127 6.504 12 HG3 GLU 2 HG1 GLU 2 -8.332 2.841 7.549 13 H ALA 3 H ALA 3 -6.172 3.503 3.131 14 HA ALA 3 HA ALA 3 -6.023 1.267 1.260 15 HB1 ALA 3 HB1 ALA 3 -4.278 3.726 1.548 16 HB2 ALA 3 HB2 ALA 3 -5.553 3.505 0.351 17 HB3 ALA 3 HB3 ALA 3 -4.109 2.494 0.299 18 H PHE 4 H PHE 4 -4.923 -0.441 1.843 19 HA PHE 4 HA PHE 4 -3.402 -0.372 4.316 20 HB2 PHE 4 HB2 PHE 4 -4.138 -2.751 2.610 21 HB3 PHE 4 HB1 PHE 4 -3.635 -2.765 4.295 22 HD1 PHE 4 HD1 PHE 4 -5.228 -1.267 5.885 23 HD2 PHE 4 HD2 PHE 4 -6.350 -2.982 2.159 24 HE1 PHE 4 HE1 PHE 4 -7.597 -1.147 6.539 25 HE2 PHE 4 HE2 PHE 4 -8.714 -2.858 2.813 26 HZ PHE 4 HZ PHE 4 -9.338 -1.941 4.999 27 H CYS 5 H CYS 5 -1.249 -0.497 4.336 28 HA CYS 5 HA CYS 5 0.100 -0.634 1.763 29 HB2 CYS 5 HB2 CYS 5 1.132 0.291 4.445 30 HB3 CYS 5 HB1 CYS 5 1.960 0.436 2.900 31 H TYR 6 H TYR 6 1.374 -2.222 1.284 32 HA TYR 6 HA TYR 6 2.212 -4.172 3.331 33 HB2 TYR 6 HB2 TYR 6 1.684 -4.710 0.374 34 HB3 TYR 6 HB1 TYR 6 2.094 -5.886 1.613 35 HD1 TYR 6 HD1 TYR 6 -0.541 -3.762 0.243 36 HD2 TYR 6 HD2 TYR 6 0.402 -6.692 3.168 37 HE1 TYR 6 HE1 TYR 6 -2.905 -4.110 0.645 38 HE2 TYR 6 HE2 TYR 6 -1.978 -7.048 3.586 39 HH TYR 6 HH TYR 6 -4.414 -5.617 1.543 40 H SER 7 H SER 7 4.320 -4.769 3.282 41 HA SER 7 HA SER 7 6.103 -2.853 2.141 42 HB2 SER 7 HB2 SER 7 7.800 -4.312 3.266 43 HB3 SER 7 HB1 SER 7 6.476 -3.740 4.301 44 HG SER 7 HG SER 7 6.703 -6.321 3.106 45 H ASP 8 H ASP 8 4.770 -5.778 1.119 46 HA ASP 8 HA ASP 8 6.911 -6.155 -0.842 47 HB2 ASP 8 HB2 ASP 8 5.238 -8.252 0.525 48 HB3 ASP 8 HB1 ASP 8 6.295 -8.576 -0.846 49 H ARG 9 H ARG 9 6.338 -6.833 -2.870 50 HA ARG 9 HA ARG 9 3.936 -5.678 -3.850 51 HB2 ARG 9 HB2 ARG 9 6.075 -7.287 -5.195 52 HB3 ARG 9 HB1 ARG 9 4.742 -6.509 -6.040 53 HG2 ARG 9 HG2 ARG 9 5.471 -4.334 -5.186 54 HG3 ARG 9 HG1 ARG 9 6.828 -5.125 -4.376 55 HD2 ARG 9 HD2 ARG 9 7.641 -5.897 -6.490 56 HD3 ARG 9 HD1 ARG 9 6.264 -5.130 -7.300 57 HE ARG 9 HE ARG 9 7.655 -3.229 -5.763 58 HH11 ARG 9 HH11 ARG 9 8.153 -5.102 -8.728 59 HH12 ARG 9 HH12 ARG 9 9.051 -3.874 -9.509 60 HH21 ARG 9 HH21 ARG 9 8.935 -1.583 -6.824 61 HH22 ARG 9 HH22 ARG 9 9.567 -1.858 -8.377 62 H PHE 10 H PHE 10 4.591 -8.649 -2.531 63 HA PHE 10 HA PHE 10 2.716 -10.096 -4.163 64 HB2 PHE 10 HB2 PHE 10 4.305 -10.982 -1.758 65 HB3 PHE 10 HB1 PHE 10 3.243 -12.028 -2.698 66 HD1 PHE 10 HD1 PHE 10 6.545 -11.132 -2.246 67 HD2 PHE 10 HD2 PHE 10 3.727 -11.817 -5.361 68 HE1 PHE 10 HE1 PHE 10 8.386 -11.570 -3.820 69 HE2 PHE 10 HE2 PHE 10 5.563 -12.261 -6.931 70 HZ PHE 10 HZ PHE 10 7.896 -12.137 -6.160 71 H CYS 11 H CYS 11 2.307 -7.916 -1.812 72 HA CYS 11 HA CYS 11 0.402 -7.150 -0.812 73 HB2 CYS 11 HB2 CYS 11 -0.889 -9.453 -2.250 74 HB3 CYS 11 HB1 CYS 11 -1.746 -8.158 -1.432 75 H GLN 12 H GLN 12 1.929 -9.762 0.369 76 HA GLN 12 HA GLN 12 -0.267 -10.277 2.221 77 HB2 GLN 12 HB2 GLN 12 1.932 -12.165 1.394 78 HB3 GLN 12 HB1 GLN 12 0.783 -12.491 2.686 79 HG2 GLN 12 HG2 GLN 12 -1.048 -12.283 1.040 80 HG3 GLN 12 HG1 GLN 12 0.159 -12.079 -0.226 81 HE21 GLN 12 1HE2 GLN 12 1.410 -13.851 -0.829 82 HE22 GLN 12 2HE2 GLN 12 0.964 -15.460 -0.433 83 H ASN 13 H ASN 13 2.118 -8.302 2.260 84 HA ASN 13 HA ASN 13 2.683 -8.951 5.046 85 HB2 ASN 13 HB2 ASN 13 4.694 -7.953 3.051 86 HB3 ASN 13 HB1 ASN 13 4.902 -7.626 4.765 87 HD21 ASN 13 HD21 ASN 13 6.559 -9.174 3.028 88 HD22 ASN 13 HD22 ASN 13 6.612 -10.783 3.661 89 H TYR 14 H TYR 14 0.996 -7.807 5.648 90 HA TYR 14 HA TYR 14 0.528 -5.098 5.023 91 HB2 TYR 14 HB2 TYR 14 -1.244 -6.591 5.741 92 HB3 TYR 14 HB1 TYR 14 -0.430 -6.887 7.263 93 HD1 TYR 14 HD1 TYR 14 -2.318 -4.375 5.303 94 HD2 TYR 14 HD2 TYR 14 -0.761 -5.449 9.114 95 HE1 TYR 14 HE1 TYR 14 -3.663 -2.615 6.352 96 HE2 TYR 14 HE2 TYR 14 -2.095 -3.701 10.167 97 HH TYR 14 HH TYR 14 -4.623 -2.149 8.649 98 H ILE 15 H ILE 15 1.568 -3.357 5.784 99 HA ILE 15 HA ILE 15 2.993 -3.616 8.347 100 HB ILE 15 HB ILE 15 4.383 -1.682 7.662 101 HG12 ILE 15 HG12 ILE 15 3.014 -1.979 4.968 102 HG13 ILE 15 HG11 ILE 15 2.785 -0.640 6.083 103 HG21 ILE 15 HG21 ILE 15 5.764 -2.858 6.039 104 HG22 ILE 15 HG22 ILE 15 4.438 -3.981 5.722 105 HG23 ILE 15 HG23 ILE 15 5.195 -3.934 7.316 106 HD11 ILE 15 HD11 ILE 15 5.130 -0.006 5.793 107 HD12 ILE 15 HD12 ILE 15 4.270 -0.036 4.254 108 HD13 ILE 15 HD13 ILE 15 5.356 -1.358 4.683 109 H GLY 16 H GLY 16 0.241 -2.503 7.088 110 HA2 GLY 16 HA2 GLY 16 -1.245 -1.459 8.718 111 HA3 GLY 16 HA1 GLY 16 0.088 -0.366 9.089 112 H SER 17 H SER 17 -1.392 1.329 8.606 113 HA SER 17 HA SER 17 -1.343 1.909 5.767 114 HB2 SER 17 HB2 SER 17 -3.543 3.212 6.231 115 HB3 SER 17 HB1 SER 17 -3.653 1.459 6.094 116 HG SER 17 HG SER 17 -3.324 2.759 8.590 117 H ILE 18 H ILE 18 -0.507 3.883 5.306 118 HA ILE 18 HA ILE 18 -0.065 5.781 7.441 119 HB ILE 18 HB ILE 18 2.394 5.920 6.805 120 HG12 ILE 18 HG12 ILE 18 1.835 3.176 5.644 121 HG13 ILE 18 HG11 ILE 18 2.324 4.611 4.754 122 HG21 ILE 18 HG21 ILE 18 3.111 4.135 8.332 123 HG22 ILE 18 HG22 ILE 18 1.484 3.456 8.271 124 HG23 ILE 18 HG23 ILE 18 1.744 5.058 8.957 125 HD11 ILE 18 HD11 ILE 18 3.972 3.143 6.796 126 HD12 ILE 18 HD12 ILE 18 4.485 4.574 5.898 127 HD13 ILE 18 HD13 ILE 18 4.173 3.058 5.046 128 HA PRO 19 HA PRO 19 -0.642 8.546 4.056 129 HB2 PRO 19 HB2 PRO 19 0.708 10.750 4.936 130 HB3 PRO 19 HB1 PRO 19 -0.863 10.260 5.577 131 HG2 PRO 19 HG2 PRO 19 1.867 9.816 6.714 132 HG3 PRO 19 HG1 PRO 19 0.370 10.272 7.546 133 HD2 PRO 19 HD2 PRO 19 1.341 7.741 7.550 134 HD3 PRO 19 HD1 PRO 19 -0.395 8.095 7.619 135 H ASP 20 H ASP 20 2.561 7.792 5.150 136 HA ASP 20 HA ASP 20 3.808 8.836 2.732 137 HB2 ASP 20 HB2 ASP 20 5.917 8.420 3.906 138 HB3 ASP 20 HB1 ASP 20 4.833 9.359 4.924 139 H CYS 21 H CYS 21 2.038 6.565 2.728 140 HA CYS 21 HA CYS 21 3.034 4.016 2.853 141 HB2 CYS 21 HB2 CYS 21 0.674 4.804 2.372 142 HB3 CYS 21 HB1 CYS 21 1.165 4.973 0.693 143 H CYS 22 H CYS 22 3.269 6.229 0.046 144 HA CYS 22 HA CYS 22 4.720 4.193 -1.408 145 HB2 CYS 22 HB2 CYS 22 3.747 6.913 -2.221 146 HB3 CYS 22 HB1 CYS 22 4.673 5.861 -3.287 147 H PHE 23 H PHE 23 5.744 6.157 0.899 148 HA PHE 23 HA PHE 23 8.161 6.919 -0.498 149 HB2 PHE 23 HB2 PHE 23 7.224 7.535 2.316 150 HB3 PHE 23 HB1 PHE 23 8.799 8.001 1.685 151 HD1 PHE 23 HD1 PHE 23 9.055 9.930 0.363 152 HD2 PHE 23 HD2 PHE 23 5.159 8.481 1.234 153 HE1 PHE 23 HE1 PHE 23 8.085 11.995 -0.562 154 HE2 PHE 23 HE2 PHE 23 4.173 10.542 0.318 155 HZ PHE 23 HZ PHE 23 5.639 12.304 -0.584 156 H GLY 24 H GLY 24 8.655 4.814 -0.921 157 HA2 GLY 24 HA2 GLY 24 10.658 3.516 -0.009 158 HA3 GLY 24 HA1 GLY 24 9.530 3.135 1.300 159 H ARG 25 H ARG 25 10.115 0.911 0.234 160 HA ARG 25 HA ARG 25 8.538 0.382 -2.107 161 HB2 ARG 25 HB2 ARG 25 9.071 -2.026 -1.687 162 HB3 ARG 25 HB1 ARG 25 10.482 -0.999 -1.841 163 HG2 ARG 25 HG2 ARG 25 10.807 -1.032 0.561 164 HG3 ARG 25 HG1 ARG 25 9.318 -1.955 0.764 165 HD2 ARG 25 HD2 ARG 25 11.356 -3.354 0.873 166 HD3 ARG 25 HD1 ARG 25 10.262 -3.824 -0.426 167 HE ARG 25 HE ARG 25 12.044 -2.049 -1.537 168 HH11 ARG 25 HH11 ARG 25 12.353 -5.158 0.116 169 HH12 ARG 25 HH12 ARG 25 13.671 -5.668 -0.854 170 HH21 ARG 25 HH21 ARG 25 13.779 -2.748 -2.830 171 HH22 ARG 25 HH22 ARG 25 14.519 -4.267 -2.559 172 H GLY 26 H GLY 26 6.414 0.148 -2.136 173 HA2 GLY 26 HA2 GLY 26 5.110 -1.179 0.037 174 HA3 GLY 26 HA1 GLY 26 4.767 0.540 -0.089 175 H SER 27 H SER 27 3.275 -1.997 -0.535 176 HA SER 27 HA SER 27 2.120 -1.264 -3.144 177 HB2 SER 27 HB2 SER 27 1.772 -3.868 -1.635 178 HB3 SER 27 HB1 SER 27 1.380 -3.535 -3.321 179 HG SER 27 HG SER 27 3.582 -4.502 -2.324 180 H TYR 28 H TYR 28 -0.001 -0.587 -2.970 181 HA TYR 28 HA TYR 28 -1.213 -0.956 -0.341 182 HB2 TYR 28 HB2 TYR 28 -2.183 1.282 -0.372 183 HB3 TYR 28 HB1 TYR 28 -0.439 1.366 -0.487 184 HD1 TYR 28 HD1 TYR 28 -3.599 2.161 -2.063 185 HD2 TYR 28 HD2 TYR 28 0.627 2.058 -2.716 186 HE1 TYR 28 HE1 TYR 28 -3.846 3.636 -3.988 187 HE2 TYR 28 HE2 TYR 28 0.370 3.517 -4.618 188 HH TYR 28 HH TYR 28 -1.394 4.159 -6.252 189 H SER 29 H SER 29 -3.228 -1.604 -0.254 190 HA SER 29 HA SER 29 -4.805 -1.503 -2.700 191 HB2 SER 29 HB2 SER 29 -5.574 -3.832 -2.260 192 HB3 SER 29 HB1 SER 29 -3.850 -3.752 -2.629 193 HG SER 29 HG SER 29 -5.104 -4.585 -0.349 194 H PHE 30 H PHE 30 -7.124 -1.890 -2.188 195 HA PHE 30 HA PHE 30 -7.678 -0.748 0.430 196 HB2 PHE 30 HB2 PHE 30 -9.385 -0.904 -2.055 197 HB3 PHE 30 HB1 PHE 30 -9.928 -0.217 -0.528 198 HD1 PHE 30 HD1 PHE 30 -7.905 0.292 -3.499 199 HD2 PHE 30 HD2 PHE 30 -8.929 1.875 0.312 200 HE1 PHE 30 HE1 PHE 30 -6.926 2.466 -4.141 201 HE2 PHE 30 HE2 PHE 30 -7.962 4.042 -0.324 202 HZ PHE 30 HZ PHE 30 -6.960 4.341 -2.546 203 H GLU 31 H GLU 31 -7.247 -3.641 -0.605 204 HA GLU 31 HA GLU 31 -9.362 -4.777 1.083 205 HB2 GLU 31 HB2 GLU 31 -8.254 -6.005 -1.458 206 HB3 GLU 31 HB1 GLU 31 -9.384 -6.791 -0.367 207 HG2 GLU 31 HG2 GLU 31 -11.034 -5.030 -0.835 208 HG3 GLU 31 HG1 GLU 31 -9.902 -4.290 -1.956 209 H LEU 32 H LEU 32 -8.727 -6.612 2.304 210 HA LEU 32 HA LEU 32 -5.956 -6.522 3.065 211 HB2 LEU 32 HB2 LEU 32 -8.278 -8.092 4.173 212 HB3 LEU 32 HB1 LEU 32 -6.646 -8.291 4.762 213 HG LEU 32 HG LEU 32 -7.792 -6.933 6.303 214 HD11 LEU 32 HD11 LEU 32 -6.544 -4.859 6.316 215 HD12 LEU 32 HD12 LEU 32 -6.072 -5.123 4.644 216 HD13 LEU 32 HD13 LEU 32 -5.524 -6.236 5.899 217 HD21 LEU 32 HD21 LEU 32 -9.671 -6.216 4.953 218 HD22 LEU 32 HD22 LEU 32 -8.613 -5.162 4.012 219 HD23 LEU 32 HD23 LEU 32 -8.903 -4.820 5.717 220 H GLN 33 H GLN 33 -4.509 -7.549 2.159 221 HA GLN 33 HA GLN 33 -3.355 -8.905 0.827 222 HB2 GLN 33 HB2 GLN 33 -4.770 -11.027 2.413 223 HB3 GLN 33 HB1 GLN 33 -3.329 -11.284 1.446 224 HG2 GLN 33 HG2 GLN 33 -2.133 -9.668 2.894 225 HG3 GLN 33 HG1 GLN 33 -3.581 -9.551 3.888 226 HE21 GLN 33 1HE2 GLN 33 -4.251 -12.367 3.606 227 HE22 GLN 33 2HE2 GLN 33 -3.113 -13.240 4.554 228 HA PRO 34 HA PRO 34 -6.374 -10.142 -2.350 229 HB2 PRO 34 HB2 PRO 34 -6.058 -8.118 -4.076 230 HB3 PRO 34 HB1 PRO 34 -7.061 -7.897 -2.638 231 HG2 PRO 34 HG2 PRO 34 -4.272 -6.983 -3.165 232 HG3 PRO 34 HG1 PRO 34 -5.591 -6.142 -2.333 233 HD2 PRO 34 HD2 PRO 34 -3.528 -7.533 -1.082 234 HD3 PRO 34 HD1 PRO 34 -5.065 -7.085 -0.338 235 HA PRO 35 HA PRO 35 -3.067 -11.761 -4.964 236 HB2 PRO 35 HB2 PRO 35 -3.920 -11.218 -7.541 237 HB3 PRO 35 HB1 PRO 35 -4.466 -12.598 -6.587 238 HG2 PRO 35 HG2 PRO 35 -5.794 -9.967 -7.046 239 HG3 PRO 35 HG1 PRO 35 -6.507 -11.589 -6.975 240 HD2 PRO 35 HD2 PRO 35 -6.691 -9.881 -4.920 241 HD3 PRO 35 HD1 PRO 35 -6.502 -11.625 -4.668 242 HA PRO 36 HA PRO 36 -0.095 -8.605 -5.480 243 HB2 PRO 36 HB2 PRO 36 1.164 -9.406 -7.859 244 HB3 PRO 36 HB1 PRO 36 1.580 -9.918 -6.225 245 HG2 PRO 36 HG2 PRO 36 -0.121 -11.292 -8.259 246 HG3 PRO 36 HG1 PRO 36 1.015 -11.989 -7.091 247 HD2 PRO 36 HD2 PRO 36 -1.606 -12.138 -6.678 248 HD3 PRO 36 HD1 PRO 36 -0.501 -11.804 -5.326 249 H TRP 37 H TRP 37 -1.849 -9.247 -8.479 250 HA TRP 37 HA TRP 37 -1.123 -6.774 -9.704 251 HB2 TRP 37 HB2 TRP 37 -2.877 -7.340 -11.399 252 HB3 TRP 37 HB1 TRP 37 -1.663 -8.588 -11.162 253 HD1 TRP 37 HD TRP 37 -5.404 -7.876 -10.356 254 HE1 TRP 37 HE1 TRP 37 -6.571 -10.126 -9.998 255 HE3 TRP 37 3HE TRP 37 -1.331 -10.968 -10.563 256 HZ2 TRP 37 HZ2 TRP 37 -5.892 -12.830 -9.836 257 HZ3 TRP 37 HZ3 TRP 37 -1.696 -13.382 -10.293 258 HH2 TRP 37 HH TRP 37 -3.941 -14.284 -9.935 259 H GLU 38 H GLU 38 -3.352 -7.449 -7.284 260 HA GLU 38 HA GLU 38 -5.155 -5.316 -8.067 261 HB2 GLU 38 HB2 GLU 38 -5.217 -7.353 -5.870 262 HB3 GLU 38 HB1 GLU 38 -6.385 -6.040 -5.982 263 HG2 GLU 38 HG2 GLU 38 -5.879 -8.037 -8.161 264 HG3 GLU 38 HG1 GLU 38 -7.164 -8.207 -6.972 265 H CYS 39 H CYS 39 -2.354 -5.671 -6.267 266 HA CYS 39 HA CYS 39 -2.984 -3.460 -4.492 267 HB2 CYS 39 HB2 CYS 39 -0.438 -5.054 -4.833 268 HB3 CYS 39 HB1 CYS 39 -0.674 -3.754 -3.672 269 H TYR 40 H TYR 40 -2.325 -1.443 -4.827 270 HA TYR 40 HA TYR 40 -1.240 -0.825 -7.396 271 HB2 TYR 40 HB2 TYR 40 -1.922 0.959 -5.051 272 HB3 TYR 40 HB1 TYR 40 -1.526 1.502 -6.674 273 HD1 TYR 40 HD1 TYR 40 -3.114 1.087 -8.529 274 HD2 TYR 40 HD2 TYR 40 -4.109 0.185 -4.500 275 HE1 TYR 40 HE1 TYR 40 -5.458 0.991 -9.147 276 HE2 TYR 40 HE2 TYR 40 -6.485 0.081 -5.099 277 HH TYR 40 HH TYR 40 -7.527 0.024 -8.357 278 H GLN 41 H GLN 41 0.820 -0.787 -7.740 279 HA GLN 41 HA GLN 41 2.710 -1.120 -5.666 280 HB2 GLN 41 HB2 GLN 41 2.785 -2.374 -7.703 281 HB3 GLN 41 HB1 GLN 41 2.789 -0.901 -8.654 282 HG2 GLN 41 HG2 GLN 41 4.923 -0.326 -7.717 283 HG3 GLN 41 HG1 GLN 41 4.942 -1.867 -6.834 284 HE21 GLN 41 1HE2 GLN 41 5.098 -0.361 -9.946 285 HE22 GLN 41 2HE2 GLN 41 5.652 -1.743 -10.822 286 H CYS 42 H CYS 42 3.673 0.585 -4.665 287 HA CYS 42 HA CYS 42 3.591 3.171 -5.833 288 HB2 CYS 42 HB2 CYS 42 5.018 2.141 -3.362 289 HB3 CYS 42 HB1 CYS 42 4.940 3.831 -3.834 Start of MODEL 13 1 H PCA 1 H PGL 1 -9.230 6.629 2.137 2 HA PCA 1 HA PGL 1 -8.713 8.441 3.805 3 HB2 PCA 1 HB1 PGL 1 -10.016 8.332 5.671 4 HB3 PCA 1 HB2 PGL 1 -9.184 6.823 6.138 5 HG2 PCA 1 HG1 PGL 1 -11.867 7.135 5.057 6 HG3 PCA 1 HG2 PGL 1 -11.032 5.630 5.575 7 H GLU 2 H GLU 2 -8.192 5.034 3.608 8 HA GLU 2 HA GLU 2 -5.415 5.405 4.497 9 HB2 GLU 2 HB2 GLU 2 -7.136 3.051 5.237 10 HB3 GLU 2 HB1 GLU 2 -5.459 3.337 5.657 11 HG2 GLU 2 HG2 GLU 2 -6.079 5.147 7.100 12 HG3 GLU 2 HG1 GLU 2 -7.770 4.996 6.604 13 H ALA 3 H ALA 3 -4.002 4.396 3.181 14 HA ALA 3 HA ALA 3 -4.984 2.409 1.294 15 HB1 ALA 3 HB1 ALA 3 -3.758 4.300 0.304 16 HB2 ALA 3 HB2 ALA 3 -2.820 2.818 0.144 17 HB3 ALA 3 HB3 ALA 3 -2.401 3.999 1.386 18 H PHE 4 H PHE 4 -4.304 0.337 1.575 19 HA PHE 4 HA PHE 4 -3.046 -0.301 4.105 20 HB2 PHE 4 HB2 PHE 4 -4.336 -1.974 1.940 21 HB3 PHE 4 HB1 PHE 4 -3.629 -2.672 3.381 22 HD1 PHE 4 HD1 PHE 4 -5.629 0.469 3.317 23 HD2 PHE 4 HD2 PHE 4 -5.601 -3.675 4.219 24 HE1 PHE 4 HE1 PHE 4 -7.794 0.710 4.445 25 HE2 PHE 4 HE2 PHE 4 -7.773 -3.431 5.350 26 HZ PHE 4 HZ PHE 4 -8.867 -1.247 5.465 27 H CYS 5 H CYS 5 -0.975 -0.821 4.292 28 HA CYS 5 HA CYS 5 0.599 -0.827 1.840 29 HB2 CYS 5 HB2 CYS 5 1.367 -0.318 4.690 30 HB3 CYS 5 HB1 CYS 5 2.479 -0.294 3.325 31 H TYR 6 H TYR 6 1.682 -2.467 1.160 32 HA TYR 6 HA TYR 6 2.365 -4.690 2.968 33 HB2 TYR 6 HB2 TYR 6 1.652 -5.019 0.018 34 HB3 TYR 6 HB1 TYR 6 1.992 -6.263 1.191 35 HD1 TYR 6 HD1 TYR 6 -0.510 -3.701 0.276 36 HD2 TYR 6 HD2 TYR 6 0.348 -7.113 2.654 37 HE1 TYR 6 HE1 TYR 6 -2.838 -3.811 0.947 38 HE2 TYR 6 HE2 TYR 6 -1.988 -7.232 3.326 39 HH TYR 6 HH TYR 6 -4.430 -5.254 1.893 40 H SER 7 H SER 7 4.337 -5.082 3.110 41 HA SER 7 HA SER 7 6.375 -3.465 2.199 42 HB2 SER 7 HB2 SER 7 6.466 -6.331 3.047 43 HB3 SER 7 HB1 SER 7 7.862 -5.235 3.044 44 HG SER 7 HG SER 7 7.020 -4.168 4.687 45 H ASP 8 H ASP 8 5.108 -6.393 0.747 46 HA ASP 8 HA ASP 8 7.073 -6.126 -1.396 47 HB2 ASP 8 HB2 ASP 8 7.648 -8.071 -0.153 48 HB3 ASP 8 HB1 ASP 8 5.983 -8.615 -0.090 49 H ARG 9 H ARG 9 6.351 -6.899 -3.489 50 HA ARG 9 HA ARG 9 3.811 -5.740 -4.046 51 HB2 ARG 9 HB2 ARG 9 5.873 -6.918 -5.863 52 HB3 ARG 9 HB1 ARG 9 4.427 -6.062 -6.391 53 HG2 ARG 9 HG2 ARG 9 5.153 -4.060 -5.214 54 HG3 ARG 9 HG1 ARG 9 6.595 -4.905 -4.652 55 HD2 ARG 9 HD2 ARG 9 7.270 -5.233 -6.965 56 HD3 ARG 9 HD1 ARG 9 5.827 -4.338 -7.476 57 HE ARG 9 HE ARG 9 6.963 -2.565 -5.858 58 HH11 ARG 9 HH11 ARG 9 8.495 -4.454 -8.445 59 HH12 ARG 9 HH12 ARG 9 9.680 -3.273 -8.778 60 HH21 ARG 9 HH21 ARG 9 8.616 -0.979 -6.310 61 HH22 ARG 9 HH22 ARG 9 9.751 -1.272 -7.534 62 H PHE 10 H PHE 10 4.565 -8.865 -3.157 63 HA PHE 10 HA PHE 10 2.454 -9.955 -4.789 64 HB2 PHE 10 HB2 PHE 10 4.432 -11.282 -2.940 65 HB3 PHE 10 HB1 PHE 10 3.066 -12.153 -3.631 66 HD1 PHE 10 HD1 PHE 10 3.003 -12.714 -5.966 67 HD2 PHE 10 HD2 PHE 10 6.252 -10.496 -4.362 68 HE1 PHE 10 HE1 PHE 10 4.276 -13.112 -8.024 69 HE2 PHE 10 HE2 PHE 10 7.541 -10.894 -6.424 70 HZ PHE 10 HZ PHE 10 6.554 -12.199 -8.259 71 H CYS 11 H CYS 11 2.418 -8.166 -2.173 72 HA CYS 11 HA CYS 11 0.652 -7.459 -0.904 73 HB2 CYS 11 HB2 CYS 11 -0.915 -9.702 -2.161 74 HB3 CYS 11 HB1 CYS 11 -1.574 -8.333 -1.279 75 H GLN 12 H GLN 12 2.254 -10.208 -0.220 76 HA GLN 12 HA GLN 12 0.414 -11.229 1.764 77 HB2 GLN 12 HB2 GLN 12 3.180 -12.146 1.011 78 HB3 GLN 12 HB1 GLN 12 2.075 -12.970 2.092 79 HG2 GLN 12 HG2 GLN 12 1.606 -12.447 -0.825 80 HG3 GLN 12 HG1 GLN 12 2.101 -13.982 -0.114 81 HE21 GLN 12 1HE2 GLN 12 0.656 -15.085 1.123 82 HE22 GLN 12 2HE2 GLN 12 -1.056 -14.828 1.037 83 H ASN 13 H ASN 13 2.155 -8.553 1.990 84 HA ASN 13 HA ASN 13 3.042 -9.264 4.715 85 HB2 ASN 13 HB2 ASN 13 4.645 -7.539 2.817 86 HB3 ASN 13 HB1 ASN 13 5.045 -7.839 4.500 87 HD21 ASN 13 HD21 ASN 13 5.853 -9.912 5.081 88 HD22 ASN 13 HD22 ASN 13 6.471 -10.972 3.884 89 H TYR 14 H TYR 14 1.105 -8.299 5.438 90 HA TYR 14 HA TYR 14 0.522 -5.547 4.834 91 HB2 TYR 14 HB2 TYR 14 -1.268 -7.194 5.331 92 HB3 TYR 14 HB1 TYR 14 -0.652 -7.357 6.965 93 HD1 TYR 14 HD1 TYR 14 -2.162 -4.925 4.602 94 HD2 TYR 14 HD2 TYR 14 -1.392 -5.882 8.674 95 HE1 TYR 14 HE1 TYR 14 -3.636 -3.106 5.313 96 HE2 TYR 14 HE2 TYR 14 -2.867 -4.066 9.383 97 HH TYR 14 HH TYR 14 -3.750 -1.944 8.462 98 H ILE 15 H ILE 15 1.327 -3.813 5.819 99 HA ILE 15 HA ILE 15 2.531 -4.193 8.482 100 HB ILE 15 HB ILE 15 4.077 -2.298 7.931 101 HG12 ILE 15 HG12 ILE 15 3.119 -2.830 5.107 102 HG13 ILE 15 HG11 ILE 15 2.840 -1.363 6.035 103 HG21 ILE 15 HG21 ILE 15 5.635 -3.702 6.660 104 HG22 ILE 15 HG22 ILE 15 4.314 -4.820 6.318 105 HG23 ILE 15 HG23 ILE 15 4.849 -4.566 7.980 106 HD11 ILE 15 HD11 ILE 15 5.515 -2.393 5.122 107 HD12 ILE 15 HD12 ILE 15 5.233 -0.907 6.033 108 HD13 ILE 15 HD13 ILE 15 4.605 -1.070 4.392 109 H GLY 16 H GLY 16 -0.063 -2.900 7.141 110 HA2 GLY 16 HA2 GLY 16 -1.354 -1.738 8.941 111 HA3 GLY 16 HA1 GLY 16 -0.034 -0.579 8.946 112 H SER 17 H SER 17 -1.780 0.951 8.481 113 HA SER 17 HA SER 17 -2.228 1.147 5.634 114 HB2 SER 17 HB2 SER 17 -4.672 1.645 6.076 115 HB3 SER 17 HB1 SER 17 -4.193 -0.023 6.342 116 HG SER 17 HG SER 17 -5.121 1.847 8.156 117 H ILE 18 H ILE 18 -2.008 3.192 4.952 118 HA ILE 18 HA ILE 18 -2.333 5.422 6.789 119 HB ILE 18 HB ILE 18 -0.148 6.423 5.949 120 HG12 ILE 18 HG12 ILE 18 0.353 3.562 5.085 121 HG13 ILE 18 HG11 ILE 18 0.239 4.967 4.036 122 HG21 ILE 18 HG21 ILE 18 0.028 3.984 7.701 123 HG22 ILE 18 HG22 ILE 18 -0.311 5.638 8.216 124 HG23 ILE 18 HG23 ILE 18 1.273 5.221 7.561 125 HD11 ILE 18 HD11 ILE 18 2.298 5.857 5.002 126 HD12 ILE 18 HD12 ILE 18 2.542 4.230 4.356 127 HD13 ILE 18 HD13 ILE 18 2.375 4.473 6.093 128 HA PRO 19 HA PRO 19 -4.303 7.374 3.349 129 HB2 PRO 19 HB2 PRO 19 -2.623 9.784 3.819 130 HB3 PRO 19 HB1 PRO 19 -4.381 9.637 3.745 131 HG2 PRO 19 HG2 PRO 19 -3.168 9.944 6.086 132 HG3 PRO 19 HG1 PRO 19 -4.550 8.847 5.910 133 HD2 PRO 19 HD2 PRO 19 -1.642 8.200 6.126 134 HD3 PRO 19 HD1 PRO 19 -3.047 7.360 6.809 135 H ASP 20 H ASP 20 -0.892 8.428 3.380 136 HA ASP 20 HA ASP 20 -0.821 7.737 0.531 137 HB2 ASP 20 HB2 ASP 20 0.830 9.782 2.031 138 HB3 ASP 20 HB1 ASP 20 1.249 9.210 0.427 139 H CYS 21 H CYS 21 -0.024 5.827 0.280 140 HA CYS 21 HA CYS 21 1.792 4.752 2.276 141 HB2 CYS 21 HB2 CYS 21 -0.190 3.457 1.527 142 HB3 CYS 21 HB1 CYS 21 0.501 3.383 -0.088 143 H CYS 22 H CYS 22 1.994 6.199 -0.788 144 HA CYS 22 HA CYS 22 4.277 4.687 -1.649 145 HB2 CYS 22 HB2 CYS 22 2.937 7.082 -2.891 146 HB3 CYS 22 HB1 CYS 22 4.277 6.186 -3.603 147 H PHE 23 H PHE 23 4.376 6.427 0.780 148 HA PHE 23 HA PHE 23 6.741 7.997 0.085 149 HB2 PHE 23 HB2 PHE 23 4.912 7.992 2.488 150 HB3 PHE 23 HB1 PHE 23 6.509 8.728 2.570 151 HD1 PHE 23 HD1 PHE 23 3.353 8.820 0.587 152 HD2 PHE 23 HD2 PHE 23 6.800 10.927 1.913 153 HE1 PHE 23 HE1 PHE 23 2.466 10.896 -0.402 154 HE2 PHE 23 HE2 PHE 23 5.917 12.995 0.937 155 HZ PHE 23 HZ PHE 23 3.747 12.982 -0.227 156 H GLY 24 H GLY 24 6.453 5.071 0.192 157 HA2 GLY 24 HA2 GLY 24 8.938 4.498 1.406 158 HA3 GLY 24 HA1 GLY 24 7.576 3.769 2.264 159 H ARG 25 H ARG 25 9.311 2.093 1.132 160 HA ARG 25 HA ARG 25 8.493 1.343 -1.515 161 HB2 ARG 25 HB2 ARG 25 10.775 0.912 -0.816 162 HB3 ARG 25 HB1 ARG 25 10.212 -0.057 0.534 163 HG2 ARG 25 HG2 ARG 25 9.358 -1.740 -0.996 164 HG3 ARG 25 HG1 ARG 25 9.844 -0.756 -2.377 165 HD2 ARG 25 HD2 ARG 25 12.165 -0.897 -1.662 166 HD3 ARG 25 HD1 ARG 25 11.693 -1.875 -0.272 167 HE ARG 25 HE ARG 25 10.762 -3.190 -2.514 168 HH11 ARG 25 HH11 ARG 25 13.907 -2.194 -1.238 169 HH12 ARG 25 HH12 ARG 25 14.775 -3.466 -1.969 170 HH21 ARG 25 HH21 ARG 25 11.940 -4.910 -3.532 171 HH22 ARG 25 HH22 ARG 25 13.628 -5.050 -3.325 172 H GLY 26 H GLY 26 6.674 0.247 -1.959 173 HA2 GLY 26 HA2 GLY 26 5.967 -2.127 -0.792 174 HA3 GLY 26 HA1 GLY 26 5.126 -0.884 0.120 175 H SER 27 H SER 27 3.445 -2.349 -0.806 176 HA SER 27 HA SER 27 2.407 -1.238 -3.328 177 HB2 SER 27 HB2 SER 27 1.770 -3.951 -2.159 178 HB3 SER 27 HB1 SER 27 1.478 -3.369 -3.801 179 HG SER 27 HG SER 27 3.675 -4.499 -2.701 180 H TYR 28 H TYR 28 0.076 -0.827 -3.195 181 HA TYR 28 HA TYR 28 -0.969 -1.112 -0.498 182 HB2 TYR 28 HB2 TYR 28 -1.917 1.104 -0.500 183 HB3 TYR 28 HB1 TYR 28 -0.187 1.216 -0.776 184 HD1 TYR 28 HD1 TYR 28 0.664 1.853 -3.088 185 HD2 TYR 28 HD2 TYR 28 -3.493 1.865 -2.100 186 HE1 TYR 28 HE1 TYR 28 0.202 3.183 -5.042 187 HE2 TYR 28 HE2 TYR 28 -3.953 3.207 -4.073 188 HH TYR 28 HH TYR 28 -1.668 3.626 -6.537 189 H SER 29 H SER 29 -3.153 -1.270 -0.294 190 HA SER 29 HA SER 29 -4.866 -1.339 -2.617 191 HB2 SER 29 HB2 SER 29 -5.790 -3.560 -1.944 192 HB3 SER 29 HB1 SER 29 -4.097 -3.683 -2.428 193 HG SER 29 HG SER 29 -5.215 -4.361 -0.083 194 H PHE 30 H PHE 30 -7.242 -1.670 -1.651 195 HA PHE 30 HA PHE 30 -7.245 -0.173 0.862 196 HB2 PHE 30 HB2 PHE 30 -9.319 -0.225 -1.353 197 HB3 PHE 30 HB1 PHE 30 -9.436 0.714 0.135 198 HD1 PHE 30 HD1 PHE 30 -7.806 2.559 0.560 199 HD2 PHE 30 HD2 PHE 30 -8.010 0.547 -3.180 200 HE1 PHE 30 HE1 PHE 30 -6.537 4.373 -0.482 201 HE2 PHE 30 HE2 PHE 30 -6.737 2.370 -4.236 202 HZ PHE 30 HZ PHE 30 -5.994 4.285 -2.885 203 H GLU 31 H GLU 31 -7.021 -3.018 0.486 204 HA GLU 31 HA GLU 31 -9.136 -3.936 2.231 205 HB2 GLU 31 HB2 GLU 31 -9.652 -5.863 0.770 206 HB3 GLU 31 HB1 GLU 31 -10.116 -4.333 0.032 207 HG2 GLU 31 HG2 GLU 31 -8.102 -4.379 -1.342 208 HG3 GLU 31 HG1 GLU 31 -7.617 -5.895 -0.585 209 H LEU 32 H LEU 32 -8.619 -6.152 3.024 210 HA LEU 32 HA LEU 32 -5.820 -6.302 3.657 211 HB2 LEU 32 HB2 LEU 32 -8.160 -8.022 4.488 212 HB3 LEU 32 HB1 LEU 32 -6.523 -8.293 5.021 213 HG LEU 32 HG LEU 32 -7.709 -7.280 6.786 214 HD11 LEU 32 HD11 LEU 32 -6.492 -5.225 7.215 215 HD12 LEU 32 HD12 LEU 32 -5.941 -5.216 5.541 216 HD13 LEU 32 HD13 LEU 32 -5.468 -6.529 6.619 217 HD21 LEU 32 HD21 LEU 32 -8.800 -5.042 6.589 218 HD22 LEU 32 HD22 LEU 32 -9.587 -6.326 5.679 219 HD23 LEU 32 HD23 LEU 32 -8.585 -5.155 4.834 220 H GLN 33 H GLN 33 -4.427 -7.337 2.562 221 HA GLN 33 HA GLN 33 -3.459 -8.549 0.948 222 HB2 GLN 33 HB2 GLN 33 -4.612 -10.661 2.738 223 HB3 GLN 33 HB1 GLN 33 -3.456 -11.017 1.463 224 HG2 GLN 33 HG2 GLN 33 -1.855 -9.479 2.516 225 HG3 GLN 33 HG1 GLN 33 -3.011 -9.191 3.815 226 HE21 GLN 33 1HE2 GLN 33 -3.356 -10.769 5.305 227 HE22 GLN 33 2HE2 GLN 33 -2.340 -12.158 5.482 228 HA PRO 34 HA PRO 34 -6.557 -9.756 -2.087 229 HB2 PRO 34 HB2 PRO 34 -6.003 -7.875 -3.931 230 HB3 PRO 34 HB1 PRO 34 -7.034 -7.498 -2.548 231 HG2 PRO 34 HG2 PRO 34 -4.200 -6.770 -3.055 232 HG3 PRO 34 HG1 PRO 34 -5.459 -5.865 -2.204 233 HD2 PRO 34 HD2 PRO 34 -3.433 -7.426 -1.027 234 HD3 PRO 34 HD1 PRO 34 -4.861 -6.770 -0.211 235 HA PRO 35 HA PRO 35 -3.437 -11.846 -4.522 236 HB2 PRO 35 HB2 PRO 35 -4.281 -11.508 -7.143 237 HB3 PRO 35 HB1 PRO 35 -4.878 -12.754 -6.046 238 HG2 PRO 35 HG2 PRO 35 -6.085 -10.141 -6.787 239 HG3 PRO 35 HG1 PRO 35 -6.875 -11.697 -6.479 240 HD2 PRO 35 HD2 PRO 35 -6.878 -9.693 -4.670 241 HD3 PRO 35 HD1 PRO 35 -6.846 -11.402 -4.197 242 HA PRO 36 HA PRO 36 0.005 -9.164 -5.261 243 HB2 PRO 36 HB2 PRO 36 0.305 -10.613 -7.816 244 HB3 PRO 36 HB1 PRO 36 1.474 -10.360 -6.526 245 HG2 PRO 36 HG2 PRO 36 -0.064 -12.660 -6.958 246 HG3 PRO 36 HG1 PRO 36 0.881 -12.284 -5.515 247 HD2 PRO 36 HD2 PRO 36 -1.913 -12.523 -5.715 248 HD3 PRO 36 HD1 PRO 36 -1.005 -11.896 -4.327 249 H TRP 37 H TRP 37 -1.872 -9.742 -8.204 250 HA TRP 37 HA TRP 37 -0.862 -7.434 -9.550 251 HB2 TRP 37 HB2 TRP 37 -2.563 -8.101 -11.295 252 HB3 TRP 37 HB1 TRP 37 -1.321 -9.289 -10.916 253 HD1 TRP 37 HD TRP 37 -5.102 -8.678 -10.568 254 HE1 TRP 37 HE1 TRP 37 -6.229 -10.903 -9.977 255 HE3 TRP 37 3HE TRP 37 -0.924 -11.531 -9.743 256 HZ2 TRP 37 HZ2 TRP 37 -5.462 -13.528 -9.269 257 HZ3 TRP 37 HZ3 TRP 37 -1.222 -13.879 -9.110 258 HH2 TRP 37 HH TRP 37 -3.439 -14.851 -8.877 259 H GLU 38 H GLU 38 -3.246 -7.741 -7.245 260 HA GLU 38 HA GLU 38 -4.837 -5.582 -8.361 261 HB2 GLU 38 HB2 GLU 38 -5.292 -7.378 -5.990 262 HB3 GLU 38 HB1 GLU 38 -6.390 -6.095 -6.493 263 HG2 GLU 38 HG2 GLU 38 -5.572 -8.396 -8.241 264 HG3 GLU 38 HG1 GLU 38 -7.045 -8.378 -7.283 265 H CYS 39 H CYS 39 -2.304 -6.093 -6.179 266 HA CYS 39 HA CYS 39 -2.852 -3.729 -4.617 267 HB2 CYS 39 HB2 CYS 39 -0.334 -5.398 -4.842 268 HB3 CYS 39 HB1 CYS 39 -0.533 -4.025 -3.764 269 H TYR 40 H TYR 40 -2.245 -1.754 -5.104 270 HA TYR 40 HA TYR 40 -1.028 -1.268 -7.672 271 HB2 TYR 40 HB2 TYR 40 -1.832 0.729 -5.538 272 HB3 TYR 40 HB1 TYR 40 -1.582 1.037 -7.250 273 HD1 TYR 40 HD1 TYR 40 -3.921 -0.027 -4.714 274 HD2 TYR 40 HD2 TYR 40 -3.257 0.189 -8.905 275 HE1 TYR 40 HE1 TYR 40 -6.314 -0.378 -5.096 276 HE2 TYR 40 HE2 TYR 40 -5.659 -0.159 -9.304 277 HH TYR 40 HH TYR 40 -7.977 0.073 -6.836 278 H GLN 41 H GLN 41 1.103 -0.922 -7.846 279 HA GLN 41 HA GLN 41 2.603 -0.924 -5.363 280 HB2 GLN 41 HB2 GLN 41 4.597 -1.392 -6.808 281 HB3 GLN 41 HB1 GLN 41 3.352 -2.628 -6.826 282 HG2 GLN 41 HG2 GLN 41 2.572 -1.833 -8.984 283 HG3 GLN 41 HG1 GLN 41 3.773 -0.539 -8.955 284 HE21 GLN 41 1HE2 GLN 41 5.912 -1.034 -9.365 285 HE22 GLN 41 2HE2 GLN 41 6.391 -2.585 -9.964 286 H CYS 42 H CYS 42 4.024 0.582 -4.756 287 HA CYS 42 HA CYS 42 3.741 3.128 -6.022 288 HB2 CYS 42 HB2 CYS 42 5.206 2.289 -3.510 289 HB3 CYS 42 HB1 CYS 42 5.032 3.952 -4.063 Start of MODEL 14 1 H PCA 1 H PGL 1 -10.440 3.389 0.455 2 HA PCA 1 HA PGL 1 -9.786 5.868 0.105 3 HB2 PCA 1 HB1 PGL 1 -10.982 7.308 1.404 4 HB3 PCA 1 HB2 PGL 1 -10.382 6.499 2.879 5 HG2 PCA 1 HG1 PGL 1 -12.993 6.236 1.606 6 HG3 PCA 1 HG2 PGL 1 -12.407 5.503 3.138 7 H GLU 2 H GLU 2 -9.518 3.486 2.579 8 HA GLU 2 HA GLU 2 -6.997 4.539 3.506 9 HB2 GLU 2 HB2 GLU 2 -8.440 2.006 4.311 10 HB3 GLU 2 HB1 GLU 2 -7.015 2.672 5.093 11 HG2 GLU 2 HG2 GLU 2 -9.743 3.942 4.979 12 HG3 GLU 2 HG1 GLU 2 -9.001 3.171 6.378 13 H ALA 3 H ALA 3 -5.199 4.035 2.660 14 HA ALA 3 HA ALA 3 -4.982 1.830 0.780 15 HB1 ALA 3 HB1 ALA 3 -4.135 4.017 0.070 16 HB2 ALA 3 HB2 ALA 3 -2.814 2.857 0.201 17 HB3 ALA 3 HB3 ALA 3 -3.058 4.060 1.463 18 H PHE 4 H PHE 4 -4.252 0.001 1.451 19 HA PHE 4 HA PHE 4 -2.888 -0.248 4.016 20 HB2 PHE 4 HB2 PHE 4 -4.015 -2.327 2.132 21 HB3 PHE 4 HB1 PHE 4 -3.368 -2.653 3.737 22 HD1 PHE 4 HD1 PHE 4 -6.237 -1.767 1.842 23 HD2 PHE 4 HD2 PHE 4 -4.520 -1.502 5.713 24 HE1 PHE 4 HE1 PHE 4 -8.448 -1.269 2.784 25 HE2 PHE 4 HE2 PHE 4 -6.725 -1.001 6.666 26 HZ PHE 4 HZ PHE 4 -8.696 -0.881 5.195 27 H CYS 5 H CYS 5 -0.813 -0.879 4.155 28 HA CYS 5 HA CYS 5 0.621 -0.782 1.614 29 HB2 CYS 5 HB2 CYS 5 1.583 -0.190 4.394 30 HB3 CYS 5 HB1 CYS 5 2.502 0.017 2.903 31 H TYR 6 H TYR 6 1.735 -2.376 0.942 32 HA TYR 6 HA TYR 6 2.483 -4.565 2.776 33 HB2 TYR 6 HB2 TYR 6 1.596 -4.864 -0.076 34 HB3 TYR 6 HB1 TYR 6 2.035 -6.158 0.992 35 HD1 TYR 6 HD1 TYR 6 -0.577 -3.665 0.251 36 HD2 TYR 6 HD2 TYR 6 0.491 -6.991 2.677 37 HE1 TYR 6 HE1 TYR 6 -2.857 -3.840 0.996 38 HE2 TYR 6 HE2 TYR 6 -1.808 -7.172 3.448 39 HH TYR 6 HH TYR 6 -4.377 -5.286 1.993 40 H SER 7 H SER 7 4.506 -4.685 2.855 41 HA SER 7 HA SER 7 6.298 -3.419 0.987 42 HB2 SER 7 HB2 SER 7 6.774 -5.175 3.374 43 HB3 SER 7 HB1 SER 7 8.041 -4.251 2.544 44 HG SER 7 HG SER 7 6.473 -2.404 3.031 45 H ASP 8 H ASP 8 4.835 -5.342 -0.302 46 HA ASP 8 HA ASP 8 6.828 -7.022 -1.426 47 HB2 ASP 8 HB2 ASP 8 6.197 -8.505 0.377 48 HB3 ASP 8 HB1 ASP 8 4.488 -8.247 0.046 49 H ARG 9 H ARG 9 6.226 -7.720 -3.435 50 HA ARG 9 HA ARG 9 4.389 -5.985 -4.773 51 HB2 ARG 9 HB2 ARG 9 6.204 -8.198 -5.713 52 HB3 ARG 9 HB1 ARG 9 5.095 -7.395 -6.805 53 HG2 ARG 9 HG2 ARG 9 7.364 -6.492 -6.991 54 HG3 ARG 9 HG1 ARG 9 6.230 -5.271 -6.436 55 HD2 ARG 9 HD2 ARG 9 8.359 -5.137 -5.236 56 HD3 ARG 9 HD1 ARG 9 7.031 -5.552 -4.155 57 HE ARG 9 HE ARG 9 8.472 -7.806 -5.198 58 HH11 ARG 9 HH11 ARG 9 8.350 -5.426 -2.582 59 HH12 ARG 9 HH12 ARG 9 9.246 -6.371 -1.492 60 HH21 ARG 9 HH21 ARG 9 9.713 -9.097 -3.669 61 HH22 ARG 9 HH22 ARG 9 10.039 -8.473 -2.118 62 H PHE 10 H PHE 10 4.137 -9.136 -3.411 63 HA PHE 10 HA PHE 10 1.855 -9.775 -5.091 64 HB2 PHE 10 HB2 PHE 10 3.387 -11.560 -3.187 65 HB3 PHE 10 HB1 PHE 10 2.197 -12.060 -4.388 66 HD1 PHE 10 HD1 PHE 10 5.644 -11.243 -3.753 67 HD2 PHE 10 HD2 PHE 10 2.748 -11.815 -6.819 68 HE1 PHE 10 HE1 PHE 10 7.441 -11.457 -5.402 69 HE2 PHE 10 HE2 PHE 10 4.544 -12.031 -8.473 70 HZ PHE 10 HZ PHE 10 6.895 -11.854 -7.773 71 H CYS 11 H CYS 11 2.265 -7.957 -2.656 72 HA CYS 11 HA CYS 11 0.910 -7.085 -1.031 73 HB2 CYS 11 HB2 CYS 11 -1.087 -9.238 -1.739 74 HB3 CYS 11 HB1 CYS 11 -1.398 -7.702 -0.940 75 H GLN 12 H GLN 12 2.710 -9.522 -0.557 76 HA GLN 12 HA GLN 12 1.270 -11.044 1.395 77 HB2 GLN 12 HB2 GLN 12 4.172 -11.107 0.661 78 HB3 GLN 12 HB1 GLN 12 3.344 -12.276 1.681 79 HG2 GLN 12 HG2 GLN 12 1.956 -12.961 -0.156 80 HG3 GLN 12 HG1 GLN 12 2.642 -11.699 -1.175 81 HE21 GLN 12 1HE2 GLN 12 4.740 -11.870 -1.817 82 HE22 GLN 12 2HE2 GLN 12 5.578 -13.377 -1.900 83 H ASN 13 H ASN 13 3.219 -8.169 1.656 84 HA ASN 13 HA ASN 13 3.623 -8.911 4.480 85 HB2 ASN 13 HB2 ASN 13 5.445 -7.117 2.865 86 HB3 ASN 13 HB1 ASN 13 5.643 -7.486 4.571 87 HD21 ASN 13 HD21 ASN 13 7.560 -7.957 2.567 88 HD22 ASN 13 HD22 ASN 13 7.815 -9.652 2.445 89 H TYR 14 H TYR 14 1.710 -8.048 5.166 90 HA TYR 14 HA TYR 14 0.929 -5.369 4.694 91 HB2 TYR 14 HB2 TYR 14 -0.652 -7.157 5.319 92 HB3 TYR 14 HB1 TYR 14 0.117 -7.281 6.893 93 HD1 TYR 14 HD1 TYR 14 -0.647 -5.957 8.683 94 HD2 TYR 14 HD2 TYR 14 -1.785 -4.940 4.714 95 HE1 TYR 14 HE1 TYR 14 -2.236 -4.313 9.560 96 HE2 TYR 14 HE2 TYR 14 -3.364 -3.292 5.582 97 HH TYR 14 HH TYR 14 -4.681 -2.978 7.761 98 H ILE 15 H ILE 15 1.845 -3.595 5.576 99 HA ILE 15 HA ILE 15 3.190 -3.906 8.183 100 HB ILE 15 HB ILE 15 4.541 -1.913 7.644 101 HG12 ILE 15 HG12 ILE 15 3.295 -2.116 4.884 102 HG13 ILE 15 HG11 ILE 15 2.925 -0.870 6.068 103 HG21 ILE 15 HG21 ILE 15 4.700 -4.103 5.583 104 HG22 ILE 15 HG22 ILE 15 5.396 -4.142 7.198 105 HG23 ILE 15 HG23 ILE 15 6.001 -2.988 6.005 106 HD11 ILE 15 HD11 ILE 15 5.215 -0.062 5.945 107 HD12 ILE 15 HD12 ILE 15 4.461 -0.075 4.351 108 HD13 ILE 15 HD13 ILE 15 5.613 -1.337 4.793 109 H GLY 16 H GLY 16 0.425 -2.889 6.974 110 HA2 GLY 16 HA2 GLY 16 -1.028 -1.921 8.734 111 HA3 GLY 16 HA1 GLY 16 0.215 -0.681 8.902 112 H SER 17 H SER 17 -1.403 0.881 8.403 113 HA SER 17 HA SER 17 -1.759 1.162 5.542 114 HB2 SER 17 HB2 SER 17 -4.125 1.998 6.173 115 HB3 SER 17 HB1 SER 17 -3.843 0.261 6.117 116 HG SER 17 HG SER 17 -4.271 1.947 8.282 117 H ILE 18 H ILE 18 -1.250 3.182 4.925 118 HA ILE 18 HA ILE 18 -1.489 5.398 6.761 119 HB ILE 18 HB ILE 18 0.834 6.197 6.105 120 HG12 ILE 18 HG12 ILE 18 1.199 3.293 5.334 121 HG13 ILE 18 HG11 ILE 18 1.235 4.674 4.249 122 HG21 ILE 18 HG21 ILE 18 0.656 3.797 7.905 123 HG22 ILE 18 HG22 ILE 18 0.449 5.491 8.358 124 HG23 ILE 18 HG23 ILE 18 2.026 4.902 7.836 125 HD11 ILE 18 HD11 ILE 18 3.206 4.089 6.442 126 HD12 ILE 18 HD12 ILE 18 3.258 5.478 5.355 127 HD13 ILE 18 HD13 ILE 18 3.469 3.846 4.715 128 HA PRO 19 HA PRO 19 -2.649 7.197 2.884 129 HB2 PRO 19 HB2 PRO 19 -2.690 9.803 3.534 130 HB3 PRO 19 HB1 PRO 19 -3.878 8.669 4.182 131 HG2 PRO 19 HG2 PRO 19 -1.433 9.791 5.485 132 HG3 PRO 19 HG1 PRO 19 -3.041 9.507 6.175 133 HD2 PRO 19 HD2 PRO 19 -0.886 7.828 6.520 134 HD3 PRO 19 HD1 PRO 19 -2.579 7.310 6.633 135 H ASP 20 H ASP 20 0.355 7.504 4.211 136 HA ASP 20 HA ASP 20 1.468 8.920 1.885 137 HB2 ASP 20 HB2 ASP 20 3.387 9.454 3.327 138 HB3 ASP 20 HB1 ASP 20 1.899 10.032 4.064 139 H CYS 21 H CYS 21 0.627 6.306 1.775 140 HA CYS 21 HA CYS 21 2.426 4.315 2.517 141 HB2 CYS 21 HB2 CYS 21 -0.003 4.116 1.773 142 HB3 CYS 21 HB1 CYS 21 0.613 4.167 0.124 143 H CYS 22 H CYS 22 2.321 6.281 -0.437 144 HA CYS 22 HA CYS 22 4.315 4.710 -1.751 145 HB2 CYS 22 HB2 CYS 22 3.157 7.412 -2.421 146 HB3 CYS 22 HB1 CYS 22 4.368 6.605 -3.411 147 H PHE 23 H PHE 23 4.600 6.685 0.809 148 HA PHE 23 HA PHE 23 7.292 7.538 0.064 149 HB2 PHE 23 HB2 PHE 23 5.542 8.364 2.402 150 HB3 PHE 23 HB1 PHE 23 7.170 8.962 2.102 151 HD1 PHE 23 HD1 PHE 23 7.601 10.556 0.341 152 HD2 PHE 23 HD2 PHE 23 3.674 9.068 1.011 153 HE1 PHE 23 HE1 PHE 23 6.685 12.335 -1.080 154 HE2 PHE 23 HE2 PHE 23 2.752 10.848 -0.414 155 HZ PHE 23 HZ PHE 23 4.259 12.482 -1.458 156 H GLY 24 H GLY 24 5.833 4.934 1.168 157 HA2 GLY 24 HA2 GLY 24 7.945 4.280 3.101 158 HA3 GLY 24 HA1 GLY 24 6.284 3.712 3.264 159 H ARG 25 H ARG 25 7.976 1.771 3.260 160 HA ARG 25 HA ARG 25 8.701 0.828 0.642 161 HB2 ARG 25 HB2 ARG 25 8.678 -0.543 3.316 162 HB3 ARG 25 HB1 ARG 25 9.273 -1.269 1.839 163 HG2 ARG 25 HG2 ARG 25 11.030 0.368 1.704 164 HG3 ARG 25 HG1 ARG 25 10.386 1.205 3.121 165 HD2 ARG 25 HD2 ARG 25 11.354 -1.645 3.064 166 HD3 ARG 25 HD1 ARG 25 12.267 -0.281 3.703 167 HE ARG 25 HE ARG 25 10.258 -0.011 5.233 168 HH11 ARG 25 HH11 ARG 25 11.465 -3.163 4.129 169 HH12 ARG 25 HH12 ARG 25 10.872 -4.012 5.483 170 HH21 ARG 25 HH21 ARG 25 9.462 -1.216 7.122 171 HH22 ARG 25 HH22 ARG 25 9.722 -2.890 7.190 172 H GLY 26 H GLY 26 7.042 0.158 -0.718 173 HA2 GLY 26 HA2 GLY 26 5.990 -2.187 -0.702 174 HA3 GLY 26 HA1 GLY 26 5.026 -1.499 0.582 175 H SER 27 H SER 27 3.720 -2.567 -1.156 176 HA SER 27 HA SER 27 2.824 -0.807 -3.307 177 HB2 SER 27 HB2 SER 27 1.762 -3.525 -2.548 178 HB3 SER 27 HB1 SER 27 1.773 -2.753 -4.132 179 HG SER 27 HG SER 27 3.568 -4.380 -3.009 180 H TYR 28 H TYR 28 0.383 -0.558 -3.334 181 HA TYR 28 HA TYR 28 -0.731 -0.687 -0.632 182 HB2 TYR 28 HB2 TYR 28 -1.818 1.473 -0.911 183 HB3 TYR 28 HB1 TYR 28 -0.082 1.652 -1.083 184 HD1 TYR 28 HD1 TYR 28 -3.328 2.001 -2.698 185 HD2 TYR 28 HD2 TYR 28 0.891 2.164 -3.394 186 HE1 TYR 28 HE1 TYR 28 -3.707 3.181 -4.814 187 HE2 TYR 28 HE2 TYR 28 0.507 3.322 -5.475 188 HH TYR 28 HH TYR 28 -1.267 3.593 -7.142 189 H SER 29 H SER 29 -2.839 -1.228 -0.476 190 HA SER 29 HA SER 29 -4.375 -1.479 -2.945 191 HB2 SER 29 HB2 SER 29 -5.254 -3.662 -2.188 192 HB3 SER 29 HB1 SER 29 -3.504 -3.735 -2.390 193 HG SER 29 HG SER 29 -4.950 -4.220 -0.177 194 H PHE 30 H PHE 30 -6.751 -1.799 -2.319 195 HA PHE 30 HA PHE 30 -7.252 -0.060 -0.036 196 HB2 PHE 30 HB2 PHE 30 -8.924 -0.626 -2.485 197 HB3 PHE 30 HB1 PHE 30 -9.460 0.388 -1.152 198 HD1 PHE 30 HD1 PHE 30 -7.872 0.375 -4.281 199 HD2 PHE 30 HD2 PHE 30 -7.782 2.315 -0.495 200 HE1 PHE 30 HE1 PHE 30 -6.703 2.282 -5.289 201 HE2 PHE 30 HE2 PHE 30 -6.622 4.229 -1.499 202 HZ PHE 30 HZ PHE 30 -6.076 4.215 -3.900 203 H GLU 31 H GLU 31 -7.053 -3.161 -0.549 204 HA GLU 31 HA GLU 31 -9.159 -3.795 1.378 205 HB2 GLU 31 HB2 GLU 31 -8.467 -5.458 -1.045 206 HB3 GLU 31 HB1 GLU 31 -9.526 -5.977 0.256 207 HG2 GLU 31 HG2 GLU 31 -10.996 -4.044 -0.268 208 HG3 GLU 31 HG1 GLU 31 -9.976 -3.717 -1.665 209 H LEU 32 H LEU 32 -8.760 -5.802 2.539 210 HA LEU 32 HA LEU 32 -5.987 -5.888 3.352 211 HB2 LEU 32 HB2 LEU 32 -8.482 -7.055 4.539 212 HB3 LEU 32 HB1 LEU 32 -6.881 -7.316 5.195 213 HG LEU 32 HG LEU 32 -8.200 -4.616 4.921 214 HD11 LEU 32 HD11 LEU 32 -7.744 -6.345 7.347 215 HD12 LEU 32 HD12 LEU 32 -9.301 -6.057 6.573 216 HD13 LEU 32 HD13 LEU 32 -8.436 -4.723 7.337 217 HD21 LEU 32 HD21 LEU 32 -5.657 -5.486 6.288 218 HD22 LEU 32 HD22 LEU 32 -6.350 -3.862 6.300 219 HD23 LEU 32 HD23 LEU 32 -5.758 -4.544 4.800 220 H GLN 33 H GLN 33 -4.637 -7.319 2.890 221 HA GLN 33 HA GLN 33 -3.589 -9.060 1.953 222 HB2 GLN 33 HB2 GLN 33 -5.734 -10.617 3.388 223 HB3 GLN 33 HB1 GLN 33 -4.215 -11.280 2.809 224 HG2 GLN 33 HG2 GLN 33 -3.009 -9.759 4.344 225 HG3 GLN 33 HG1 GLN 33 -4.561 -9.191 4.951 226 HE21 GLN 33 1HE2 GLN 33 -4.214 -9.924 7.027 227 HE22 GLN 33 2HE2 GLN 33 -4.204 -11.609 7.425 228 HA PRO 34 HA PRO 34 -6.496 -10.000 -1.490 229 HB2 PRO 34 HB2 PRO 34 -6.110 -7.989 -3.173 230 HB3 PRO 34 HB1 PRO 34 -7.087 -7.747 -1.724 231 HG2 PRO 34 HG2 PRO 34 -4.320 -6.826 -2.298 232 HG3 PRO 34 HG1 PRO 34 -5.571 -6.073 -1.297 233 HD2 PRO 34 HD2 PRO 34 -3.412 -7.734 -0.427 234 HD3 PRO 34 HD1 PRO 34 -4.727 -7.068 0.559 235 HA PRO 35 HA PRO 35 -3.305 -11.830 -4.057 236 HB2 PRO 35 HB2 PRO 35 -4.395 -11.639 -6.573 237 HB3 PRO 35 HB1 PRO 35 -4.876 -12.853 -5.384 238 HG2 PRO 35 HG2 PRO 35 -6.184 -10.261 -6.082 239 HG3 PRO 35 HG1 PRO 35 -6.925 -11.840 -5.775 240 HD2 PRO 35 HD2 PRO 35 -6.914 -9.911 -3.920 241 HD3 PRO 35 HD1 PRO 35 -6.745 -11.623 -3.490 242 HA PRO 36 HA PRO 36 -0.291 -8.933 -5.526 243 HB2 PRO 36 HB2 PRO 36 -0.080 -10.094 -8.159 244 HB3 PRO 36 HB1 PRO 36 1.071 -10.202 -6.835 245 HG2 PRO 36 HG2 PRO 36 -0.963 -12.107 -7.724 246 HG3 PRO 36 HG1 PRO 36 0.431 -12.380 -6.670 247 HD2 PRO 36 HD2 PRO 36 -2.123 -12.435 -5.807 248 HD3 PRO 36 HD1 PRO 36 -0.779 -11.910 -4.764 249 H TRP 37 H TRP 37 -2.759 -9.665 -7.966 250 HA TRP 37 HA TRP 37 -2.235 -7.314 -9.488 251 HB2 TRP 37 HB2 TRP 37 -4.323 -7.951 -10.755 252 HB3 TRP 37 HB1 TRP 37 -3.030 -9.137 -10.736 253 HD1 TRP 37 HD TRP 37 -6.569 -8.554 -9.245 254 HE1 TRP 37 HE1 TRP 37 -7.545 -10.853 -8.632 255 HE3 TRP 37 3HE TRP 37 -2.441 -11.473 -10.078 256 HZ2 TRP 37 HZ2 TRP 37 -6.694 -13.529 -8.492 257 HZ3 TRP 37 HZ3 TRP 37 -2.619 -13.891 -9.657 258 HH2 TRP 37 HH TRP 37 -4.701 -14.889 -8.886 259 H GLU 38 H GLU 38 -3.856 -7.654 -6.639 260 HA GLU 38 HA GLU 38 -5.739 -5.522 -7.236 261 HB2 GLU 38 HB2 GLU 38 -5.377 -7.307 -4.864 262 HB3 GLU 38 HB1 GLU 38 -6.601 -6.038 -4.951 263 HG2 GLU 38 HG2 GLU 38 -6.360 -8.313 -6.892 264 HG3 GLU 38 HG1 GLU 38 -7.460 -8.335 -5.523 265 H CYS 39 H CYS 39 -2.615 -5.846 -6.122 266 HA CYS 39 HA CYS 39 -2.793 -3.414 -4.522 267 HB2 CYS 39 HB2 CYS 39 -0.499 -5.332 -4.927 268 HB3 CYS 39 HB1 CYS 39 -0.401 -3.850 -3.986 269 H TYR 40 H TYR 40 -1.597 -1.616 -5.026 270 HA TYR 40 HA TYR 40 -0.781 -1.464 -7.835 271 HB2 TYR 40 HB2 TYR 40 -1.688 0.787 -6.027 272 HB3 TYR 40 HB1 TYR 40 -1.465 0.843 -7.775 273 HD1 TYR 40 HD1 TYR 40 -3.767 0.185 -5.109 274 HD2 TYR 40 HD2 TYR 40 -2.996 -0.601 -9.211 275 HE1 TYR 40 HE1 TYR 40 -6.100 -0.503 -5.406 276 HE2 TYR 40 HE2 TYR 40 -5.316 -1.279 -9.525 277 HH TYR 40 HH TYR 40 -7.147 -2.163 -8.135 278 H GLN 41 H GLN 41 1.169 -0.424 -8.244 279 HA GLN 41 HA GLN 41 2.940 -0.355 -5.932 280 HB2 GLN 41 HB2 GLN 41 3.506 -0.671 -8.879 281 HB3 GLN 41 HB1 GLN 41 4.758 -0.522 -7.652 282 HG2 GLN 41 HG2 GLN 41 3.973 -2.541 -6.566 283 HG3 GLN 41 HG1 GLN 41 2.662 -2.681 -7.724 284 HE21 GLN 41 1HE2 GLN 41 4.338 -1.971 -10.049 285 HE22 GLN 41 2HE2 GLN 41 5.351 -3.348 -10.284 286 H CYS 42 H CYS 42 4.356 1.355 -5.617 287 HA CYS 42 HA CYS 42 3.360 3.831 -6.696 288 HB2 CYS 42 HB2 CYS 42 5.257 3.281 -4.397 289 HB3 CYS 42 HB1 CYS 42 4.701 4.879 -4.881 Start of MODEL 15 1 H PCA 1 H PGL 1 -9.771 4.572 1.323 2 HA PCA 1 HA PGL 1 -10.704 5.991 3.183 3 HB2 PCA 1 HB1 PGL 1 -12.170 4.876 4.536 4 HB3 PCA 1 HB2 PGL 1 -10.837 3.842 5.117 5 HG2 PCA 1 HG1 PGL 1 -12.927 3.224 3.143 6 HG3 PCA 1 HG2 PGL 1 -11.726 2.127 3.906 7 H GLU 2 H GLU 2 -8.543 3.305 3.119 8 HA GLU 2 HA GLU 2 -6.401 4.877 4.248 9 HB2 GLU 2 HB2 GLU 2 -7.144 2.122 5.272 10 HB3 GLU 2 HB1 GLU 2 -5.657 2.978 5.620 11 HG2 GLU 2 HG2 GLU 2 -6.919 4.652 6.858 12 HG3 GLU 2 HG1 GLU 2 -8.415 3.783 6.505 13 H ALA 3 H ALA 3 -4.429 4.091 3.394 14 HA ALA 3 HA ALA 3 -4.799 2.105 1.315 15 HB1 ALA 3 HB1 ALA 3 -2.472 3.938 1.951 16 HB2 ALA 3 HB2 ALA 3 -3.654 4.182 0.667 17 HB3 ALA 3 HB3 ALA 3 -2.537 2.821 0.589 18 H PHE 4 H PHE 4 -4.351 0.118 1.822 19 HA PHE 4 HA PHE 4 -3.040 -0.522 4.304 20 HB2 PHE 4 HB2 PHE 4 -4.130 -2.309 2.119 21 HB3 PHE 4 HB1 PHE 4 -3.599 -2.868 3.692 22 HD1 PHE 4 HD1 PHE 4 -6.354 -2.035 1.787 23 HD2 PHE 4 HD2 PHE 4 -4.849 -1.577 5.717 24 HE1 PHE 4 HE1 PHE 4 -8.645 -1.690 2.621 25 HE2 PHE 4 HE2 PHE 4 -7.139 -1.228 6.557 26 HZ PHE 4 HZ PHE 4 -9.039 -1.294 4.989 27 H CYS 5 H CYS 5 -0.930 -0.635 4.414 28 HA CYS 5 HA CYS 5 0.599 -0.739 1.965 29 HB2 CYS 5 HB2 CYS 5 1.416 -0.178 4.802 30 HB3 CYS 5 HB1 CYS 5 2.482 -0.105 3.404 31 H TYR 6 H TYR 6 1.636 -2.412 1.306 32 HA TYR 6 HA TYR 6 2.431 -4.517 3.196 33 HB2 TYR 6 HB2 TYR 6 1.778 -4.960 0.248 34 HB3 TYR 6 HB1 TYR 6 2.138 -6.152 1.463 35 HD1 TYR 6 HD1 TYR 6 -0.462 -3.816 0.296 36 HD2 TYR 6 HD2 TYR 6 0.472 -7.013 2.930 37 HE1 TYR 6 HE1 TYR 6 -2.828 -4.095 0.779 38 HE2 TYR 6 HE2 TYR 6 -1.872 -7.305 3.434 39 HH TYR 6 HH TYR 6 -4.382 -5.654 1.643 40 H SER 7 H SER 7 4.493 -4.751 3.292 41 HA SER 7 HA SER 7 6.183 -3.067 1.746 42 HB2 SER 7 HB2 SER 7 7.953 -4.288 3.064 43 HB3 SER 7 HB1 SER 7 6.663 -3.523 4.015 44 HG SER 7 HG SER 7 7.387 -5.948 4.262 45 H ASP 8 H ASP 8 5.280 -6.356 1.819 46 HA ASP 8 HA ASP 8 6.989 -7.318 -0.241 47 HB2 ASP 8 HB2 ASP 8 6.140 -8.901 1.322 48 HB3 ASP 8 HB1 ASP 8 4.484 -8.377 1.054 49 H ARG 9 H ARG 9 6.648 -7.397 -2.400 50 HA ARG 9 HA ARG 9 4.609 -5.631 -3.377 51 HB2 ARG 9 HB2 ARG 9 6.972 -6.907 -4.721 52 HB3 ARG 9 HB1 ARG 9 5.721 -6.111 -5.660 53 HG2 ARG 9 HG2 ARG 9 7.514 -4.552 -5.334 54 HG3 ARG 9 HG1 ARG 9 6.150 -4.023 -4.361 55 HD2 ARG 9 HD2 ARG 9 8.166 -3.758 -3.077 56 HD3 ARG 9 HD1 ARG 9 7.230 -5.078 -2.384 57 HE ARG 9 HE ARG 9 9.150 -5.923 -4.318 58 HH11 ARG 9 HH11 ARG 9 8.675 -5.198 -0.852 59 HH12 ARG 9 HH12 ARG 9 10.046 -6.057 -0.342 60 HH21 ARG 9 HH21 ARG 9 11.039 -7.121 -3.586 61 HH22 ARG 9 HH22 ARG 9 11.412 -7.199 -1.931 62 H PHE 10 H PHE 10 4.292 -8.704 -2.555 63 HA PHE 10 HA PHE 10 2.519 -9.260 -4.799 64 HB2 PHE 10 HB2 PHE 10 3.867 -11.184 -2.883 65 HB3 PHE 10 HB1 PHE 10 2.740 -11.643 -4.151 66 HD1 PHE 10 HD1 PHE 10 3.382 -11.260 -6.540 67 HD2 PHE 10 HD2 PHE 10 6.139 -10.841 -3.333 68 HE1 PHE 10 HE1 PHE 10 5.242 -11.425 -8.125 69 HE2 PHE 10 HE2 PHE 10 8.015 -11.008 -4.917 70 HZ PHE 10 HZ PHE 10 7.564 -11.299 -7.317 71 H CYS 11 H CYS 11 2.382 -7.791 -2.049 72 HA CYS 11 HA CYS 11 0.635 -7.177 -0.679 73 HB2 CYS 11 HB2 CYS 11 -1.015 -9.402 -1.928 74 HB3 CYS 11 HB1 CYS 11 -1.595 -8.011 -1.025 75 H GLN 12 H GLN 12 2.559 -9.621 -0.216 76 HA GLN 12 HA GLN 12 0.883 -11.186 1.575 77 HB2 GLN 12 HB2 GLN 12 3.718 -11.656 0.678 78 HB3 GLN 12 HB1 GLN 12 2.770 -12.752 1.678 79 HG2 GLN 12 HG2 GLN 12 1.154 -12.996 -0.108 80 HG3 GLN 12 HG1 GLN 12 2.087 -11.899 -1.124 81 HE21 GLN 12 1HE2 GLN 12 2.379 -13.421 -2.683 82 HE22 GLN 12 2HE2 GLN 12 3.442 -14.771 -2.526 83 H ASN 13 H ASN 13 2.748 -8.469 2.026 84 HA ASN 13 HA ASN 13 3.120 -9.254 4.840 85 HB2 ASN 13 HB2 ASN 13 5.216 -7.849 3.176 86 HB3 ASN 13 HB1 ASN 13 5.228 -7.799 4.927 87 HD21 ASN 13 HD21 ASN 13 7.200 -8.877 3.104 88 HD22 ASN 13 HD22 ASN 13 7.382 -10.546 3.494 89 H TYR 14 H TYR 14 1.290 -8.197 5.406 90 HA TYR 14 HA TYR 14 0.782 -5.467 4.837 91 HB2 TYR 14 HB2 TYR 14 -1.005 -7.057 5.370 92 HB3 TYR 14 HB1 TYR 14 -0.325 -7.283 6.974 93 HD1 TYR 14 HD1 TYR 14 -0.882 -5.842 8.737 94 HD2 TYR 14 HD2 TYR 14 -2.000 -4.814 4.776 95 HE1 TYR 14 HE1 TYR 14 -2.300 -4.059 9.614 96 HE2 TYR 14 HE2 TYR 14 -3.418 -3.019 5.645 97 HH TYR 14 HH TYR 14 -4.627 -2.483 7.821 98 H ILE 15 H ILE 15 1.762 -3.755 5.780 99 HA ILE 15 HA ILE 15 3.097 -4.201 8.365 100 HB ILE 15 HB ILE 15 4.521 -2.228 7.840 101 HG12 ILE 15 HG12 ILE 15 3.245 -2.434 5.099 102 HG13 ILE 15 HG11 ILE 15 3.000 -1.123 6.243 103 HG21 ILE 15 HG21 ILE 15 5.338 -4.468 7.467 104 HG22 ILE 15 HG22 ILE 15 5.936 -3.386 6.208 105 HG23 ILE 15 HG23 ILE 15 4.608 -4.494 5.862 106 HD11 ILE 15 HD11 ILE 15 5.603 -1.846 4.914 107 HD12 ILE 15 HD12 ILE 15 5.358 -0.520 6.051 108 HD13 ILE 15 HD13 ILE 15 4.549 -0.499 4.484 109 H GLY 16 H GLY 16 0.491 -2.518 6.983 110 HA2 GLY 16 HA2 GLY 16 -0.743 -1.640 9.146 111 HA3 GLY 16 HA1 GLY 16 0.512 -0.414 8.984 112 H SER 17 H SER 17 -1.732 0.761 8.816 113 HA SER 17 HA SER 17 -2.236 1.074 5.962 114 HB2 SER 17 HB2 SER 17 -4.658 1.426 6.510 115 HB3 SER 17 HB1 SER 17 -4.077 -0.206 6.827 116 HG SER 17 HG SER 17 -5.057 1.690 8.523 117 H ILE 18 H ILE 18 -2.190 3.136 5.285 118 HA ILE 18 HA ILE 18 -2.496 5.338 7.136 119 HB ILE 18 HB ILE 18 -0.336 6.379 6.289 120 HG12 ILE 18 HG12 ILE 18 0.250 3.520 5.487 121 HG13 ILE 18 HG11 ILE 18 0.098 4.900 4.408 122 HG21 ILE 18 HG21 ILE 18 1.110 5.251 7.932 123 HG22 ILE 18 HG22 ILE 18 -0.125 4.000 8.107 124 HG23 ILE 18 HG23 ILE 18 -0.485 5.663 8.562 125 HD11 ILE 18 HD11 ILE 18 2.418 4.281 4.729 126 HD12 ILE 18 HD12 ILE 18 2.244 4.483 6.473 127 HD13 ILE 18 HD13 ILE 18 2.103 5.882 5.404 128 HA PRO 19 HA PRO 19 -4.148 7.292 3.521 129 HB2 PRO 19 HB2 PRO 19 -2.614 9.751 4.058 130 HB3 PRO 19 HB1 PRO 19 -4.366 9.525 3.990 131 HG2 PRO 19 HG2 PRO 19 -3.106 9.925 6.310 132 HG3 PRO 19 HG1 PRO 19 -4.482 8.818 6.196 133 HD2 PRO 19 HD2 PRO 19 -1.561 8.206 6.327 134 HD3 PRO 19 HD1 PRO 19 -2.929 7.381 7.105 135 H ASP 20 H ASP 20 -0.814 8.503 3.889 136 HA ASP 20 HA ASP 20 -0.453 8.184 0.991 137 HB2 ASP 20 HB2 ASP 20 1.302 9.660 2.986 138 HB3 ASP 20 HB1 ASP 20 1.557 9.589 1.253 139 H CYS 21 H CYS 21 0.246 6.236 0.550 140 HA CYS 21 HA CYS 21 1.974 4.859 2.476 141 HB2 CYS 21 HB2 CYS 21 -0.170 3.806 1.830 142 HB3 CYS 21 HB1 CYS 21 0.392 3.727 0.167 143 H CYS 22 H CYS 22 2.216 6.463 -0.522 144 HA CYS 22 HA CYS 22 4.205 4.609 -1.465 145 HB2 CYS 22 HB2 CYS 22 2.840 6.889 -2.845 146 HB3 CYS 22 HB1 CYS 22 4.229 6.061 -3.551 147 H PHE 23 H PHE 23 4.616 6.667 0.753 148 HA PHE 23 HA PHE 23 6.966 8.008 -0.239 149 HB2 PHE 23 HB2 PHE 23 5.810 7.656 2.521 150 HB3 PHE 23 HB1 PHE 23 7.421 8.314 2.307 151 HD1 PHE 23 HD1 PHE 23 3.846 8.959 2.023 152 HD2 PHE 23 HD2 PHE 23 7.741 10.477 1.229 153 HE1 PHE 23 HE1 PHE 23 2.910 11.218 1.718 154 HE2 PHE 23 HE2 PHE 23 6.811 12.728 0.923 155 HZ PHE 23 HZ PHE 23 4.388 13.100 1.170 156 H GLY 24 H GLY 24 6.148 4.951 0.913 157 HA2 GLY 24 HA2 GLY 24 8.983 4.179 0.982 158 HA3 GLY 24 HA1 GLY 24 7.729 3.387 1.943 159 H ARG 25 H ARG 25 9.521 2.340 -0.200 160 HA ARG 25 HA ARG 25 7.767 1.823 -2.404 161 HB2 ARG 25 HB2 ARG 25 10.417 0.543 -1.712 162 HB3 ARG 25 HB1 ARG 25 9.499 0.260 -3.181 163 HG2 ARG 25 HG2 ARG 25 9.715 2.687 -3.700 164 HG3 ARG 25 HG1 ARG 25 10.816 2.817 -2.327 165 HD2 ARG 25 HD2 ARG 25 11.185 0.992 -4.702 166 HD3 ARG 25 HD1 ARG 25 12.013 2.525 -4.463 167 HE ARG 25 HE ARG 25 12.931 1.458 -2.396 168 HH11 ARG 25 HH11 ARG 25 11.989 -0.584 -5.163 169 HH12 ARG 25 HH12 ARG 25 13.211 -1.732 -4.910 170 HH21 ARG 25 HH21 ARG 25 14.613 -0.159 -2.071 171 HH22 ARG 25 HH22 ARG 25 14.728 -1.475 -3.144 172 H GLY 26 H GLY 26 6.312 0.311 -2.578 173 HA2 GLY 26 HA2 GLY 26 6.446 -2.281 -1.702 174 HA3 GLY 26 HA1 GLY 26 5.634 -1.358 -0.436 175 H SER 27 H SER 27 3.645 -2.314 -0.805 176 HA SER 27 HA SER 27 2.342 -1.488 -3.302 177 HB2 SER 27 HB2 SER 27 1.784 -4.075 -1.855 178 HB3 SER 27 HB1 SER 27 1.297 -3.602 -3.483 179 HG SER 27 HG SER 27 3.698 -4.506 -2.504 180 H TYR 28 H TYR 28 0.158 -0.880 -2.980 181 HA TYR 28 HA TYR 28 -0.850 -1.134 -0.263 182 HB2 TYR 28 HB2 TYR 28 -1.658 1.123 -0.165 183 HB3 TYR 28 HB1 TYR 28 0.051 1.193 -0.548 184 HD1 TYR 28 HD1 TYR 28 -3.328 1.928 -1.684 185 HD2 TYR 28 HD2 TYR 28 0.773 1.913 -2.832 186 HE1 TYR 28 HE1 TYR 28 -3.861 3.365 -3.578 187 HE2 TYR 28 HE2 TYR 28 0.267 3.342 -4.720 188 HH TYR 28 HH TYR 28 -1.709 3.921 -6.134 189 H SER 29 H SER 29 -3.066 -1.280 -0.122 190 HA SER 29 HA SER 29 -4.571 -1.250 -2.606 191 HB2 SER 29 HB2 SER 29 -5.625 -3.430 -1.958 192 HB3 SER 29 HB1 SER 29 -3.913 -3.577 -2.357 193 HG SER 29 HG SER 29 -5.159 -4.220 -0.078 194 H PHE 30 H PHE 30 -6.969 -1.489 -2.025 195 HA PHE 30 HA PHE 30 -7.468 -0.137 0.523 196 HB2 PHE 30 HB2 PHE 30 -9.038 0.002 -2.077 197 HB3 PHE 30 HB1 PHE 30 -9.512 0.787 -0.571 198 HD1 PHE 30 HD1 PHE 30 -7.789 2.423 0.459 199 HD2 PHE 30 HD2 PHE 30 -7.716 1.165 -3.600 200 HE1 PHE 30 HE1 PHE 30 -6.427 4.376 -0.115 201 HE2 PHE 30 HE2 PHE 30 -6.346 3.122 -4.181 202 HZ PHE 30 HZ PHE 30 -5.697 4.730 -2.426 203 H GLU 31 H GLU 31 -7.118 -2.898 -0.134 204 HA GLU 31 HA GLU 31 -9.544 -4.020 1.013 205 HB2 GLU 31 HB2 GLU 31 -9.710 -4.226 -1.451 206 HB3 GLU 31 HB1 GLU 31 -8.157 -5.037 -1.473 207 HG2 GLU 31 HG2 GLU 31 -9.104 -6.881 -0.199 208 HG3 GLU 31 HG1 GLU 31 -10.667 -6.057 -0.177 209 H LEU 32 H LEU 32 -9.032 -5.803 2.328 210 HA LEU 32 HA LEU 32 -6.206 -6.140 2.894 211 HB2 LEU 32 HB2 LEU 32 -8.675 -7.140 4.312 212 HB3 LEU 32 HB1 LEU 32 -7.047 -7.538 4.806 213 HG LEU 32 HG LEU 32 -8.184 -4.737 4.746 214 HD11 LEU 32 HD11 LEU 32 -9.247 -6.123 6.441 215 HD12 LEU 32 HD12 LEU 32 -8.170 -4.928 7.175 216 HD13 LEU 32 HD13 LEU 32 -7.660 -6.612 7.039 217 HD21 LEU 32 HD21 LEU 32 -5.757 -4.812 4.428 218 HD22 LEU 32 HD22 LEU 32 -5.602 -5.822 5.866 219 HD23 LEU 32 HD23 LEU 32 -6.181 -4.166 6.009 220 H GLN 33 H GLN 33 -5.097 -7.932 2.600 221 HA GLN 33 HA GLN 33 -4.377 -9.709 1.461 222 HB2 GLN 33 HB2 GLN 33 -6.912 -10.866 2.624 223 HB3 GLN 33 HB1 GLN 33 -5.643 -11.829 1.877 224 HG2 GLN 33 HG2 GLN 33 -5.298 -10.050 4.280 225 HG3 GLN 33 HG1 GLN 33 -5.470 -11.805 4.312 226 HE21 GLN 33 1HE2 GLN 33 -3.254 -9.989 5.088 227 HE22 GLN 33 2HE2 GLN 33 -1.875 -10.601 4.255 228 HA PRO 34 HA PRO 34 -6.898 -9.512 -2.327 229 HB2 PRO 34 HB2 PRO 34 -5.563 -7.492 -3.602 230 HB3 PRO 34 HB1 PRO 34 -6.934 -7.219 -2.526 231 HG2 PRO 34 HG2 PRO 34 -4.168 -6.484 -2.120 232 HG3 PRO 34 HG1 PRO 34 -5.560 -6.132 -1.090 233 HD2 PRO 34 HD2 PRO 34 -3.550 -8.291 -0.864 234 HD3 PRO 34 HD1 PRO 34 -4.593 -7.583 0.392 235 HA PRO 35 HA PRO 35 -3.896 -11.762 -4.864 236 HB2 PRO 35 HB2 PRO 35 -4.832 -10.242 -7.219 237 HB3 PRO 35 HB1 PRO 35 -4.834 -11.984 -6.947 238 HG2 PRO 35 HG2 PRO 35 -7.075 -10.500 -6.906 239 HG3 PRO 35 HG1 PRO 35 -6.879 -11.950 -5.899 240 HD2 PRO 35 HD2 PRO 35 -6.790 -9.073 -5.142 241 HD3 PRO 35 HD1 PRO 35 -7.314 -10.481 -4.200 242 HA PRO 36 HA PRO 36 -0.360 -9.100 -5.013 243 HB2 PRO 36 HB2 PRO 36 1.011 -10.252 -7.147 244 HB3 PRO 36 HB1 PRO 36 1.079 -10.792 -5.468 245 HG2 PRO 36 HG2 PRO 36 -0.546 -11.856 -7.733 246 HG3 PRO 36 HG1 PRO 36 0.269 -12.722 -6.418 247 HD2 PRO 36 HD2 PRO 36 -2.377 -12.341 -6.405 248 HD3 PRO 36 HD1 PRO 36 -1.435 -12.276 -4.901 249 H TRP 37 H TRP 37 -2.003 -9.684 -8.031 250 HA TRP 37 HA TRP 37 -0.755 -7.472 -9.381 251 HB2 TRP 37 HB2 TRP 37 -2.365 -8.036 -11.223 252 HB3 TRP 37 HB1 TRP 37 -1.291 -9.343 -10.752 253 HD1 TRP 37 HD TRP 37 -5.004 -8.257 -10.342 254 HE1 TRP 37 HE1 TRP 37 -6.415 -10.376 -10.036 255 HE3 TRP 37 3HE TRP 37 -1.253 -11.738 -10.052 256 HZ2 TRP 37 HZ2 TRP 37 -6.022 -13.126 -9.690 257 HZ3 TRP 37 HZ3 TRP 37 -1.871 -14.092 -9.719 258 HH2 TRP 37 HH TRP 37 -4.206 -14.771 -9.543 259 H GLU 38 H GLU 38 -3.239 -7.688 -7.169 260 HA GLU 38 HA GLU 38 -4.832 -5.611 -8.390 261 HB2 GLU 38 HB2 GLU 38 -5.233 -7.255 -5.908 262 HB3 GLU 38 HB1 GLU 38 -6.331 -5.979 -6.418 263 HG2 GLU 38 HG2 GLU 38 -5.610 -8.340 -8.128 264 HG3 GLU 38 HG1 GLU 38 -7.015 -8.316 -7.079 265 H CYS 39 H CYS 39 -2.481 -5.991 -5.835 266 HA CYS 39 HA CYS 39 -3.057 -3.520 -4.532 267 HB2 CYS 39 HB2 CYS 39 -0.465 -5.089 -4.608 268 HB3 CYS 39 HB1 CYS 39 -0.779 -3.700 -3.578 269 H TYR 40 H TYR 40 -2.165 -1.524 -4.831 270 HA TYR 40 HA TYR 40 -1.046 -0.997 -7.454 271 HB2 TYR 40 HB2 TYR 40 -1.619 0.917 -5.176 272 HB3 TYR 40 HB1 TYR 40 -1.355 1.328 -6.860 273 HD1 TYR 40 HD1 TYR 40 -3.749 0.091 -4.399 274 HD2 TYR 40 HD2 TYR 40 -3.152 1.022 -8.499 275 HE1 TYR 40 HE1 TYR 40 -6.177 0.063 -4.748 276 HE2 TYR 40 HE2 TYR 40 -5.567 0.997 -8.865 277 HH TYR 40 HH TYR 40 -7.552 -0.012 -7.811 278 H GLN 41 H GLN 41 1.112 -0.307 -7.658 279 HA GLN 41 HA GLN 41 2.691 -0.884 -5.272 280 HB2 GLN 41 HB2 GLN 41 3.617 -0.813 -8.134 281 HB3 GLN 41 HB1 GLN 41 4.538 -1.371 -6.744 282 HG2 GLN 41 HG2 GLN 41 2.816 -3.142 -6.407 283 HG3 GLN 41 HG1 GLN 41 2.082 -2.638 -7.927 284 HE21 GLN 41 1HE2 GLN 41 4.685 -4.220 -6.417 285 HE22 GLN 41 2HE2 GLN 41 5.414 -4.878 -7.837 286 H CYS 42 H CYS 42 4.226 0.439 -4.529 287 HA CYS 42 HA CYS 42 4.070 3.170 -5.458 288 HB2 CYS 42 HB2 CYS 42 5.186 1.990 -2.906 289 HB3 CYS 42 HB1 CYS 42 5.195 3.707 -3.300 Start of MODEL 16 1 H PCA 1 H PGL 1 -10.159 4.314 2.838 2 HA PCA 1 HA PGL 1 -9.689 6.397 1.385 3 HB2 PCA 1 HB1 PGL 1 -10.058 8.364 2.470 4 HB3 PCA 1 HB2 PGL 1 -8.827 7.944 3.693 5 HG2 PCA 1 HG1 PGL 1 -11.745 7.759 3.889 6 HG3 PCA 1 HG2 PGL 1 -10.508 7.541 5.172 7 H GLU 2 H GLU 2 -8.229 4.884 4.138 8 HA GLU 2 HA GLU 2 -5.582 5.657 3.275 9 HB2 GLU 2 HB2 GLU 2 -6.534 4.036 5.637 10 HB3 GLU 2 HB1 GLU 2 -4.841 4.312 5.261 11 HG2 GLU 2 HG2 GLU 2 -5.088 6.670 5.544 12 HG3 GLU 2 HG1 GLU 2 -6.829 6.513 5.745 13 H ALA 3 H ALA 3 -3.984 4.152 2.751 14 HA ALA 3 HA ALA 3 -5.129 1.869 1.367 15 HB1 ALA 3 HB1 ALA 3 -2.500 3.274 0.907 16 HB2 ALA 3 HB2 ALA 3 -3.980 3.552 -0.006 17 HB3 ALA 3 HB3 ALA 3 -3.199 1.974 -0.068 18 H PHE 4 H PHE 4 -4.324 -0.098 1.695 19 HA PHE 4 HA PHE 4 -2.852 -0.489 4.146 20 HB2 PHE 4 HB2 PHE 4 -4.111 -2.494 2.249 21 HB3 PHE 4 HB1 PHE 4 -3.455 -2.867 3.837 22 HD1 PHE 4 HD1 PHE 4 -4.589 -1.893 5.882 23 HD2 PHE 4 HD2 PHE 4 -6.308 -1.681 2.000 24 HE1 PHE 4 HE1 PHE 4 -6.776 -1.411 6.882 25 HE2 PHE 4 HE2 PHE 4 -8.507 -1.201 3.003 26 HZ PHE 4 HZ PHE 4 -8.740 -1.065 5.443 27 H CYS 5 H CYS 5 -0.780 -0.874 4.192 28 HA CYS 5 HA CYS 5 0.662 -0.904 1.677 29 HB2 CYS 5 HB2 CYS 5 1.455 -0.263 4.501 30 HB3 CYS 5 HB1 CYS 5 2.571 -0.229 3.146 31 H TYR 6 H TYR 6 1.679 -2.597 0.994 32 HA TYR 6 HA TYR 6 2.529 -4.680 2.877 33 HB2 TYR 6 HB2 TYR 6 1.660 -5.256 0.032 34 HB3 TYR 6 HB1 TYR 6 2.026 -6.386 1.304 35 HD1 TYR 6 HD1 TYR 6 -0.522 -4.104 0.019 36 HD2 TYR 6 HD2 TYR 6 0.427 -6.942 3.024 37 HE1 TYR 6 HE1 TYR 6 -2.864 -4.215 0.631 38 HE2 TYR 6 HE2 TYR 6 -1.921 -7.062 3.666 39 HH TYR 6 HH TYR 6 -4.408 -5.570 1.732 40 H SER 7 H SER 7 4.565 -4.767 2.886 41 HA SER 7 HA SER 7 6.216 -3.295 1.150 42 HB2 SER 7 HB2 SER 7 7.962 -4.555 2.481 43 HB3 SER 7 HB1 SER 7 6.778 -3.603 3.399 44 HG SER 7 HG SER 7 7.280 -6.065 3.827 45 H ASP 8 H ASP 8 5.337 -6.608 1.476 46 HA ASP 8 HA ASP 8 6.966 -7.615 -0.643 47 HB2 ASP 8 HB2 ASP 8 6.223 -9.167 1.023 48 HB3 ASP 8 HB1 ASP 8 4.544 -8.710 0.783 49 H ARG 9 H ARG 9 6.538 -7.669 -2.781 50 HA ARG 9 HA ARG 9 4.431 -6.002 -3.732 51 HB2 ARG 9 HB2 ARG 9 6.758 -7.345 -5.021 52 HB3 ARG 9 HB1 ARG 9 5.447 -6.774 -6.034 53 HG2 ARG 9 HG2 ARG 9 7.210 -5.115 -5.939 54 HG3 ARG 9 HG1 ARG 9 5.760 -4.505 -5.167 55 HD2 ARG 9 HD2 ARG 9 6.748 -4.972 -2.960 56 HD3 ARG 9 HD1 ARG 9 8.201 -5.589 -3.752 57 HE ARG 9 HE ARG 9 7.751 -3.056 -4.754 58 HH11 ARG 9 HH11 ARG 9 8.539 -4.410 -1.568 59 HH12 ARG 9 HH12 ARG 9 9.428 -3.060 -1.051 60 HH21 ARG 9 HH21 ARG 9 8.922 -1.178 -4.013 61 HH22 ARG 9 HH22 ARG 9 9.631 -1.162 -2.463 62 H PHE 10 H PHE 10 4.213 -9.105 -2.815 63 HA PHE 10 HA PHE 10 2.274 -9.744 -4.900 64 HB2 PHE 10 HB2 PHE 10 3.563 -11.568 -2.863 65 HB3 PHE 10 HB1 PHE 10 2.501 -12.069 -4.169 66 HD1 PHE 10 HD1 PHE 10 3.287 -11.921 -6.502 67 HD2 PHE 10 HD2 PHE 10 5.861 -11.175 -3.200 68 HE1 PHE 10 HE1 PHE 10 5.226 -12.185 -7.954 69 HE2 PHE 10 HE2 PHE 10 7.811 -11.441 -4.654 70 HZ PHE 10 HZ PHE 10 7.493 -11.948 -7.048 71 H CYS 11 H CYS 11 2.385 -8.114 -2.239 72 HA CYS 11 HA CYS 11 0.810 -7.328 -0.775 73 HB2 CYS 11 HB2 CYS 11 -1.069 -9.458 -1.838 74 HB3 CYS 11 HB1 CYS 11 -1.504 -7.991 -0.974 75 H GLN 12 H GLN 12 2.576 -9.864 -0.322 76 HA GLN 12 HA GLN 12 0.964 -11.405 1.547 77 HB2 GLN 12 HB2 GLN 12 3.867 -11.710 0.845 78 HB3 GLN 12 HB1 GLN 12 2.872 -12.865 1.718 79 HG2 GLN 12 HG2 GLN 12 1.564 -13.297 -0.220 80 HG3 GLN 12 HG1 GLN 12 2.352 -11.989 -1.104 81 HE21 GLN 12 1HE2 GLN 12 4.555 -12.218 -1.609 82 HE22 GLN 12 2HE2 GLN 12 5.246 -13.786 -1.825 83 H ASN 13 H ASN 13 2.901 -8.634 1.888 84 HA ASN 13 HA ASN 13 3.296 -9.354 4.717 85 HB2 ASN 13 HB2 ASN 13 5.350 -7.937 3.006 86 HB3 ASN 13 HB1 ASN 13 5.423 -7.994 4.754 87 HD21 ASN 13 HD21 ASN 13 7.329 -8.942 2.839 88 HD22 ASN 13 HD22 ASN 13 7.538 -10.626 3.063 89 H TYR 14 H TYR 14 1.578 -8.250 5.414 90 HA TYR 14 HA TYR 14 1.066 -5.541 4.745 91 HB2 TYR 14 HB2 TYR 14 -0.723 -7.025 5.467 92 HB3 TYR 14 HB1 TYR 14 0.071 -7.274 7.013 93 HD1 TYR 14 HD1 TYR 14 -1.491 -4.618 4.912 94 HD2 TYR 14 HD2 TYR 14 -0.459 -5.924 8.822 95 HE1 TYR 14 HE1 TYR 14 -2.755 -2.756 5.863 96 HE2 TYR 14 HE2 TYR 14 -1.729 -4.079 9.782 97 HH TYR 14 HH TYR 14 -3.919 -2.243 8.100 98 H ILE 15 H ILE 15 2.091 -3.800 5.556 99 HA ILE 15 HA ILE 15 3.567 -4.154 8.065 100 HB ILE 15 HB ILE 15 4.944 -2.168 7.420 101 HG12 ILE 15 HG12 ILE 15 3.623 -2.525 4.709 102 HG13 ILE 15 HG11 ILE 15 3.354 -1.170 5.796 103 HG21 ILE 15 HG21 ILE 15 5.028 -4.532 5.559 104 HG22 ILE 15 HG22 ILE 15 5.804 -4.402 7.137 105 HG23 ILE 15 HG23 ILE 15 6.341 -3.381 5.805 106 HD11 ILE 15 HD11 ILE 15 5.697 -0.512 5.547 107 HD12 ILE 15 HD12 ILE 15 4.873 -0.579 3.989 108 HD13 ILE 15 HD13 ILE 15 5.965 -1.879 4.466 109 H GLY 16 H GLY 16 1.140 -2.187 6.519 110 HA2 GLY 16 HA2 GLY 16 -0.048 -1.368 8.822 111 HA3 GLY 16 HA1 GLY 16 1.157 -0.131 8.460 112 H SER 17 H SER 17 -0.975 1.100 8.296 113 HA SER 17 HA SER 17 -1.645 1.194 5.489 114 HB2 SER 17 HB2 SER 17 -4.104 1.503 6.212 115 HB3 SER 17 HB1 SER 17 -3.446 -0.133 6.227 116 HG SER 17 HG SER 17 -4.254 1.495 8.288 117 H ILE 18 H ILE 18 -1.796 3.214 4.738 118 HA ILE 18 HA ILE 18 -2.124 5.459 6.535 119 HB ILE 18 HB ILE 18 -0.100 6.609 5.499 120 HG12 ILE 18 HG12 ILE 18 0.606 3.777 4.690 121 HG13 ILE 18 HG11 ILE 18 0.278 5.125 3.610 122 HG21 ILE 18 HG21 ILE 18 1.528 5.633 7.026 123 HG22 ILE 18 HG22 ILE 18 0.460 4.254 7.270 124 HG23 ILE 18 HG23 ILE 18 -0.048 5.862 7.791 125 HD11 ILE 18 HD11 ILE 18 2.602 4.929 5.518 126 HD12 ILE 18 HD12 ILE 18 2.300 6.251 4.389 127 HD13 ILE 18 HD13 ILE 18 2.673 4.639 3.782 128 HA PRO 19 HA PRO 19 -4.398 7.301 3.194 129 HB2 PRO 19 HB2 PRO 19 -2.562 9.647 3.420 130 HB3 PRO 19 HB1 PRO 19 -4.329 9.607 3.398 131 HG2 PRO 19 HG2 PRO 19 -3.067 9.970 5.690 132 HG3 PRO 19 HG1 PRO 19 -4.472 8.895 5.609 133 HD2 PRO 19 HD2 PRO 19 -1.571 8.200 5.774 134 HD3 PRO 19 HD1 PRO 19 -2.980 7.415 6.519 135 H ASP 20 H ASP 20 -1.041 8.454 2.812 136 HA ASP 20 HA ASP 20 -1.165 7.458 0.061 137 HB2 ASP 20 HB2 ASP 20 -0.725 9.903 0.235 138 HB3 ASP 20 HB1 ASP 20 0.709 9.548 1.199 139 H CYS 21 H CYS 21 -0.205 5.611 -0.138 140 HA CYS 21 HA CYS 21 1.569 4.722 1.953 141 HB2 CYS 21 HB2 CYS 21 -0.288 3.310 1.135 142 HB3 CYS 21 HB1 CYS 21 0.485 3.238 -0.440 143 H CYS 22 H CYS 22 2.159 6.567 -0.650 144 HA CYS 22 HA CYS 22 4.302 5.016 -1.706 145 HB2 CYS 22 HB2 CYS 22 3.468 7.859 -2.289 146 HB3 CYS 22 HB1 CYS 22 4.730 6.979 -3.155 147 H PHE 23 H PHE 23 3.911 7.002 0.930 148 HA PHE 23 HA PHE 23 6.656 7.797 1.193 149 HB2 PHE 23 HB2 PHE 23 4.425 7.631 3.231 150 HB3 PHE 23 HB1 PHE 23 6.031 8.246 3.589 151 HD1 PHE 23 HD1 PHE 23 6.809 10.340 2.520 152 HD2 PHE 23 HD2 PHE 23 2.798 8.968 2.134 153 HE1 PHE 23 HE1 PHE 23 6.105 12.594 1.835 154 HE2 PHE 23 HE2 PHE 23 2.098 11.217 1.447 155 HZ PHE 23 HZ PHE 23 3.745 13.034 1.298 156 H GLY 24 H GLY 24 4.828 4.960 1.770 157 HA2 GLY 24 HA2 GLY 24 7.107 3.713 3.135 158 HA3 GLY 24 HA1 GLY 24 5.424 3.239 3.407 159 H ARG 25 H ARG 25 7.922 3.504 1.008 160 HA ARG 25 HA ARG 25 6.732 2.585 -1.247 161 HB2 ARG 25 HB2 ARG 25 9.545 2.240 -0.331 162 HB3 ARG 25 HB1 ARG 25 9.030 1.732 -1.926 163 HG2 ARG 25 HG2 ARG 25 8.300 4.065 -2.361 164 HG3 ARG 25 HG1 ARG 25 8.965 4.520 -0.789 165 HD2 ARG 25 HD2 ARG 25 10.562 4.998 -2.567 166 HD3 ARG 25 HD1 ARG 25 11.162 3.729 -1.497 167 HE ARG 25 HE ARG 25 9.813 2.549 -3.646 168 HH11 ARG 25 HH11 ARG 25 12.842 4.286 -2.995 169 HH12 ARG 25 HH12 ARG 25 13.667 3.631 -4.328 170 HH21 ARG 25 HH21 ARG 25 10.968 1.644 -5.465 171 HH22 ARG 25 HH22 ARG 25 12.585 2.099 -5.757 172 H GLY 26 H GLY 26 5.864 0.904 -1.979 173 HA2 GLY 26 HA2 GLY 26 6.623 -1.656 -1.963 174 HA3 GLY 26 HA1 GLY 26 5.668 -1.489 -0.487 175 H SER 27 H SER 27 3.872 -2.562 -1.121 176 HA SER 27 HA SER 27 2.506 -1.672 -3.562 177 HB2 SER 27 HB2 SER 27 1.833 -4.135 -1.969 178 HB3 SER 27 HB1 SER 27 1.597 -3.770 -3.686 179 HG SER 27 HG SER 27 3.821 -4.697 -2.349 180 H TYR 28 H TYR 28 0.262 -1.115 -3.312 181 HA TYR 28 HA TYR 28 -0.766 -1.210 -0.589 182 HB2 TYR 28 HB2 TYR 28 -1.567 1.061 -0.609 183 HB3 TYR 28 HB1 TYR 28 0.158 1.047 -0.889 184 HD1 TYR 28 HD1 TYR 28 1.061 1.660 -3.142 185 HD2 TYR 28 HD2 TYR 28 -3.106 1.924 -2.270 186 HE1 TYR 28 HE1 TYR 28 0.748 3.088 -5.071 187 HE2 TYR 28 HE2 TYR 28 -3.418 3.365 -4.227 188 HH TYR 28 HH TYR 28 -0.966 3.747 -6.572 189 H SER 29 H SER 29 -2.899 -1.523 -0.392 190 HA SER 29 HA SER 29 -4.524 -1.478 -2.820 191 HB2 SER 29 HB2 SER 29 -5.625 -3.568 -2.040 192 HB3 SER 29 HB1 SER 29 -3.914 -3.816 -2.404 193 HG SER 29 HG SER 29 -5.206 -4.208 -0.062 194 H PHE 30 H PHE 30 -6.914 -1.590 -2.093 195 HA PHE 30 HA PHE 30 -7.140 0.033 0.323 196 HB2 PHE 30 HB2 PHE 30 -8.832 0.041 -2.185 197 HB3 PHE 30 HB1 PHE 30 -9.248 0.919 -0.714 198 HD1 PHE 30 HD1 PHE 30 -7.846 2.800 0.051 199 HD2 PHE 30 HD2 PHE 30 -7.142 0.855 -3.667 200 HE1 PHE 30 HE1 PHE 30 -6.461 4.693 -0.672 201 HE2 PHE 30 HE2 PHE 30 -5.752 2.746 -4.397 202 HZ PHE 30 HZ PHE 30 -5.409 4.671 -2.894 203 H GLU 31 H GLU 31 -7.099 -2.866 -0.013 204 HA GLU 31 HA GLU 31 -9.263 -3.416 1.777 205 HB2 GLU 31 HB2 GLU 31 -10.114 -5.346 0.527 206 HB3 GLU 31 HB1 GLU 31 -10.336 -3.867 -0.391 207 HG2 GLU 31 HG2 GLU 31 -8.403 -4.417 -1.762 208 HG3 GLU 31 HG1 GLU 31 -8.150 -5.887 -0.822 209 H LEU 32 H LEU 32 -8.921 -5.435 2.869 210 HA LEU 32 HA LEU 32 -6.115 -6.124 3.028 211 HB2 LEU 32 HB2 LEU 32 -8.501 -6.904 4.679 212 HB3 LEU 32 HB1 LEU 32 -6.895 -7.539 4.950 213 HG LEU 32 HG LEU 32 -7.635 -4.617 5.144 214 HD11 LEU 32 HD11 LEU 32 -7.411 -4.949 7.546 215 HD12 LEU 32 HD12 LEU 32 -7.133 -6.668 7.286 216 HD13 LEU 32 HD13 LEU 32 -8.700 -5.960 6.890 217 HD21 LEU 32 HD21 LEU 32 -5.436 -4.418 6.217 218 HD22 LEU 32 HD22 LEU 32 -5.299 -4.963 4.552 219 HD23 LEU 32 HD23 LEU 32 -5.117 -6.118 5.873 220 H GLN 33 H GLN 33 -5.374 -8.268 3.014 221 HA GLN 33 HA GLN 33 -4.978 -10.208 1.984 222 HB2 GLN 33 HB2 GLN 33 -7.945 -10.624 2.392 223 HB3 GLN 33 HB1 GLN 33 -6.788 -11.885 2.005 224 HG2 GLN 33 HG2 GLN 33 -5.654 -11.558 4.108 225 HG3 GLN 33 HG1 GLN 33 -6.693 -10.186 4.484 226 HE21 GLN 33 1HE2 GLN 33 -7.868 -13.128 2.991 227 HE22 GLN 33 2HE2 GLN 33 -8.796 -13.647 4.341 228 HA PRO 34 HA PRO 34 -6.512 -9.248 -2.234 229 HB2 PRO 34 HB2 PRO 34 -4.719 -7.391 -3.032 230 HB3 PRO 34 HB1 PRO 34 -6.178 -6.977 -2.128 231 HG2 PRO 34 HG2 PRO 34 -3.408 -6.819 -1.257 232 HG3 PRO 34 HG1 PRO 34 -4.860 -6.239 -0.432 233 HD2 PRO 34 HD2 PRO 34 -3.368 -8.764 -0.049 234 HD3 PRO 34 HD1 PRO 34 -4.493 -7.940 1.055 235 HA PRO 35 HA PRO 35 -3.195 -11.616 -4.153 236 HB2 PRO 35 HB2 PRO 35 -4.075 -11.581 -6.718 237 HB3 PRO 35 HB1 PRO 35 -4.855 -12.572 -5.482 238 HG2 PRO 35 HG2 PRO 35 -5.702 -9.964 -6.635 239 HG3 PRO 35 HG1 PRO 35 -6.690 -11.349 -6.149 240 HD2 PRO 35 HD2 PRO 35 -6.332 -9.060 -4.637 241 HD3 PRO 35 HD1 PRO 35 -6.823 -10.636 -3.990 242 HA PRO 36 HA PRO 36 0.032 -8.866 -5.417 243 HB2 PRO 36 HB2 PRO 36 0.169 -10.276 -8.021 244 HB3 PRO 36 HB1 PRO 36 1.454 -9.935 -6.867 245 HG2 PRO 36 HG2 PRO 36 0.276 -12.370 -7.140 246 HG3 PRO 36 HG1 PRO 36 1.011 -11.804 -5.639 247 HD2 PRO 36 HD2 PRO 36 -1.803 -12.261 -6.268 248 HD3 PRO 36 HD1 PRO 36 -1.037 -11.997 -4.695 249 H TRP 37 H TRP 37 -2.128 -9.612 -8.076 250 HA TRP 37 HA TRP 37 -1.466 -7.271 -9.534 251 HB2 TRP 37 HB2 TRP 37 -3.368 -8.061 -11.049 252 HB3 TRP 37 HB1 TRP 37 -1.951 -9.090 -10.894 253 HD1 TRP 37 HD TRP 37 -5.680 -8.983 -10.087 254 HE1 TRP 37 HE1 TRP 37 -6.435 -11.372 -9.386 255 HE3 TRP 37 3HE TRP 37 -1.100 -11.273 -9.770 256 HZ2 TRP 37 HZ2 TRP 37 -5.255 -13.847 -8.797 257 HZ3 TRP 37 HZ3 TRP 37 -1.016 -13.642 -9.138 258 HH2 TRP 37 HH TRP 37 -3.052 -14.897 -8.660 259 H GLU 38 H GLU 38 -3.455 -7.567 -6.875 260 HA GLU 38 HA GLU 38 -5.004 -5.342 -7.886 261 HB2 GLU 38 HB2 GLU 38 -5.643 -7.197 -5.609 262 HB3 GLU 38 HB1 GLU 38 -6.534 -5.709 -5.917 263 HG2 GLU 38 HG2 GLU 38 -6.986 -6.561 -8.225 264 HG3 GLU 38 HG1 GLU 38 -6.294 -8.100 -7.726 265 H CYS 39 H CYS 39 -2.305 -5.832 -6.193 266 HA CYS 39 HA CYS 39 -2.710 -3.466 -4.533 267 HB2 CYS 39 HB2 CYS 39 -0.315 -5.316 -4.767 268 HB3 CYS 39 HB1 CYS 39 -0.390 -3.880 -3.752 269 H TYR 40 H TYR 40 -1.922 -1.546 -5.091 270 HA TYR 40 HA TYR 40 -0.758 -1.242 -7.738 271 HB2 TYR 40 HB2 TYR 40 -1.420 0.865 -5.662 272 HB3 TYR 40 HB1 TYR 40 -1.068 1.141 -7.357 273 HD1 TYR 40 HD1 TYR 40 -2.758 0.611 -9.071 274 HD2 TYR 40 HD2 TYR 40 -3.601 0.157 -4.925 275 HE1 TYR 40 HE1 TYR 40 -5.154 0.539 -9.566 276 HE2 TYR 40 HE2 TYR 40 -5.998 0.077 -5.415 277 HH TYR 40 HH TYR 40 -7.204 -0.373 -8.515 278 H GLN 41 H GLN 41 1.298 -0.101 -7.981 279 HA GLN 41 HA GLN 41 3.020 -0.575 -5.657 280 HB2 GLN 41 HB2 GLN 41 3.669 -0.492 -8.600 281 HB3 GLN 41 HB1 GLN 41 4.876 -0.615 -7.330 282 HG2 GLN 41 HG2 GLN 41 2.698 -2.609 -7.890 283 HG3 GLN 41 HG1 GLN 41 4.399 -2.772 -8.333 284 HE21 GLN 41 1HE2 GLN 41 2.780 -4.462 -6.628 285 HE22 GLN 41 2HE2 GLN 41 3.542 -4.419 -5.068 286 H CYS 42 H CYS 42 3.990 1.172 -4.732 287 HA CYS 42 HA CYS 42 3.689 3.722 -6.043 288 HB2 CYS 42 HB2 CYS 42 4.685 2.961 -3.310 289 HB3 CYS 42 HB1 CYS 42 4.925 4.582 -3.948 Start of MODEL 17 1 H PCA 1 H PGL 1 -8.648 6.502 1.543 2 HA PCA 1 HA PGL 1 -8.272 8.093 3.482 3 HB2 PCA 1 HB1 PGL 1 -10.072 8.132 4.881 4 HB3 PCA 1 HB2 PGL 1 -9.577 6.527 5.485 5 HG2 PCA 1 HG1 PGL 1 -11.824 7.166 3.771 6 HG3 PCA 1 HG2 PGL 1 -11.294 5.557 4.375 7 H GLU 2 H GLU 2 -8.314 4.645 3.208 8 HA GLU 2 HA GLU 2 -5.776 4.564 4.622 9 HB2 GLU 2 HB2 GLU 2 -8.044 2.633 5.042 10 HB3 GLU 2 HB1 GLU 2 -6.393 2.313 5.534 11 HG2 GLU 2 HG2 GLU 2 -6.521 4.378 6.939 12 HG3 GLU 2 HG1 GLU 2 -8.245 4.435 6.565 13 H ALA 3 H ALA 3 -4.354 3.987 3.234 14 HA ALA 3 HA ALA 3 -4.965 1.946 1.260 15 HB1 ALA 3 HB1 ALA 3 -2.624 3.842 1.580 16 HB2 ALA 3 HB2 ALA 3 -3.924 3.994 0.400 17 HB3 ALA 3 HB3 ALA 3 -2.785 2.654 0.289 18 H PHE 4 H PHE 4 -4.315 -0.032 1.733 19 HA PHE 4 HA PHE 4 -2.887 -0.507 4.188 20 HB2 PHE 4 HB2 PHE 4 -4.081 -2.413 2.156 21 HB3 PHE 4 HB1 PHE 4 -3.367 -2.903 3.688 22 HD1 PHE 4 HD1 PHE 4 -4.630 -2.837 5.682 23 HD2 PHE 4 HD2 PHE 4 -6.135 -0.979 2.180 24 HE1 PHE 4 HE1 PHE 4 -6.798 -2.523 6.785 25 HE2 PHE 4 HE2 PHE 4 -8.308 -0.668 3.276 26 HZ PHE 4 HZ PHE 4 -8.639 -1.444 5.579 27 H CYS 5 H CYS 5 -0.786 -0.510 4.231 28 HA CYS 5 HA CYS 5 0.705 -0.713 1.774 29 HB2 CYS 5 HB2 CYS 5 1.580 -0.056 4.585 30 HB3 CYS 5 HB1 CYS 5 2.587 0.049 3.146 31 H TYR 6 H TYR 6 1.590 -2.479 1.131 32 HA TYR 6 HA TYR 6 2.470 -4.551 3.054 33 HB2 TYR 6 HB2 TYR 6 1.794 -4.907 0.136 34 HB3 TYR 6 HB1 TYR 6 2.178 -6.158 1.290 35 HD1 TYR 6 HD1 TYR 6 -0.453 -3.835 0.192 36 HD2 TYR 6 HD2 TYR 6 0.539 -7.020 2.810 37 HE1 TYR 6 HE1 TYR 6 -2.815 -4.151 0.695 38 HE2 TYR 6 HE2 TYR 6 -1.799 -7.338 3.332 39 HH TYR 6 HH TYR 6 -4.337 -5.698 1.591 40 H SER 7 H SER 7 4.525 -4.504 3.227 41 HA SER 7 HA SER 7 6.311 -3.095 1.545 42 HB2 SER 7 HB2 SER 7 6.778 -5.356 3.456 43 HB3 SER 7 HB1 SER 7 8.061 -4.287 2.844 44 HG SER 7 HG SER 7 6.922 -2.564 3.847 45 H ASP 8 H ASP 8 5.139 -6.303 1.642 46 HA ASP 8 HA ASP 8 6.850 -7.460 -0.333 47 HB2 ASP 8 HB2 ASP 8 5.794 -8.855 1.347 48 HB3 ASP 8 HB1 ASP 8 4.206 -8.287 0.866 49 H ARG 9 H ARG 9 6.589 -7.385 -2.490 50 HA ARG 9 HA ARG 9 4.689 -5.541 -3.552 51 HB2 ARG 9 HB2 ARG 9 6.661 -7.313 -4.994 52 HB3 ARG 9 HB1 ARG 9 5.762 -5.987 -5.707 53 HG2 ARG 9 HG2 ARG 9 7.800 -5.712 -3.500 54 HG3 ARG 9 HG1 ARG 9 8.095 -5.400 -5.208 55 HD2 ARG 9 HD2 ARG 9 6.398 -3.599 -5.135 56 HD3 ARG 9 HD1 ARG 9 6.164 -3.911 -3.416 57 HE ARG 9 HE ARG 9 8.801 -3.512 -3.549 58 HH11 ARG 9 HH11 ARG 9 6.136 -1.511 -4.761 59 HH12 ARG 9 HH12 ARG 9 6.964 -0.031 -4.669 60 HH21 ARG 9 HH21 ARG 9 9.955 -1.541 -3.421 61 HH22 ARG 9 HH22 ARG 9 9.267 -0.055 -3.918 62 H PHE 10 H PHE 10 4.267 -8.723 -2.699 63 HA PHE 10 HA PHE 10 2.475 -9.241 -4.934 64 HB2 PHE 10 HB2 PHE 10 3.759 -11.179 -2.994 65 HB3 PHE 10 HB1 PHE 10 2.712 -11.615 -4.338 66 HD1 PHE 10 HD1 PHE 10 6.060 -10.720 -3.317 67 HD2 PHE 10 HD2 PHE 10 3.501 -11.255 -6.677 68 HE1 PHE 10 HE1 PHE 10 8.019 -10.815 -4.789 69 HE2 PHE 10 HE2 PHE 10 5.449 -11.359 -8.154 70 HZ PHE 10 HZ PHE 10 7.726 -11.137 -7.213 71 H CYS 11 H CYS 11 2.291 -7.774 -2.199 72 HA CYS 11 HA CYS 11 0.520 -7.119 -0.873 73 HB2 CYS 11 HB2 CYS 11 -1.149 -9.285 -2.175 74 HB3 CYS 11 HB1 CYS 11 -1.685 -7.843 -1.320 75 H GLN 12 H GLN 12 2.342 -9.562 -0.294 76 HA GLN 12 HA GLN 12 0.514 -11.028 1.445 77 HB2 GLN 12 HB2 GLN 12 3.269 -11.685 0.477 78 HB3 GLN 12 HB1 GLN 12 2.365 -12.673 1.618 79 HG2 GLN 12 HG2 GLN 12 0.645 -13.074 0.001 80 HG3 GLN 12 HG1 GLN 12 1.389 -11.944 -1.127 81 HE21 GLN 12 1HE2 GLN 12 1.529 -13.526 -2.678 82 HE22 GLN 12 2HE2 GLN 12 2.711 -14.778 -2.615 83 H ASN 13 H ASN 13 2.588 -8.453 1.915 84 HA ASN 13 HA ASN 13 2.864 -9.299 4.720 85 HB2 ASN 13 HB2 ASN 13 5.071 -7.898 3.181 86 HB3 ASN 13 HB1 ASN 13 5.054 -8.079 4.920 87 HD21 ASN 13 HD21 ASN 13 3.981 -10.870 4.742 88 HD22 ASN 13 HD22 ASN 13 5.309 -11.826 4.239 89 H TYR 14 H TYR 14 1.068 -8.138 5.231 90 HA TYR 14 HA TYR 14 0.766 -5.378 4.737 91 HB2 TYR 14 HB2 TYR 14 -1.167 -6.743 5.192 92 HB3 TYR 14 HB1 TYR 14 -0.521 -7.222 6.753 93 HD1 TYR 14 HD1 TYR 14 -1.309 -6.157 8.619 94 HD2 TYR 14 HD2 TYR 14 -1.527 -4.136 4.897 95 HE1 TYR 14 HE1 TYR 14 -2.518 -4.329 9.708 96 HE2 TYR 14 HE2 TYR 14 -2.728 -2.290 5.962 97 HH TYR 14 HH TYR 14 -4.144 -1.896 7.997 98 H ILE 15 H ILE 15 1.623 -3.690 5.831 99 HA ILE 15 HA ILE 15 2.863 -4.281 8.430 100 HB ILE 15 HB ILE 15 4.369 -2.353 8.072 101 HG12 ILE 15 HG12 ILE 15 3.303 -2.397 5.232 102 HG13 ILE 15 HG11 ILE 15 2.969 -1.144 6.418 103 HG21 ILE 15 HG21 ILE 15 5.850 -3.496 6.465 104 HG22 ILE 15 HG22 ILE 15 4.510 -4.549 6.012 105 HG23 ILE 15 HG23 ILE 15 5.150 -4.593 7.655 106 HD11 ILE 15 HD11 ILE 15 5.665 -1.828 5.276 107 HD12 ILE 15 HD12 ILE 15 5.339 -0.564 6.461 108 HD13 ILE 15 HD13 ILE 15 4.663 -0.446 4.834 109 H GLY 16 H GLY 16 0.678 -2.110 6.762 110 HA2 GLY 16 HA2 GLY 16 -0.670 -1.319 9.012 111 HA3 GLY 16 HA1 GLY 16 0.615 -0.133 8.780 112 H SER 17 H SER 17 -1.771 0.936 8.571 113 HA SER 17 HA SER 17 -2.102 1.225 5.691 114 HB2 SER 17 HB2 SER 17 -4.576 1.489 6.100 115 HB3 SER 17 HB1 SER 17 -3.958 -0.141 6.347 116 HG SER 17 HG SER 17 -5.310 1.353 8.046 117 H ILE 18 H ILE 18 -2.146 3.244 4.994 118 HA ILE 18 HA ILE 18 -2.706 5.452 6.788 119 HB ILE 18 HB ILE 18 -0.619 6.607 5.816 120 HG12 ILE 18 HG12 ILE 18 0.135 3.721 5.289 121 HG13 ILE 18 HG11 ILE 18 -0.038 5.002 4.099 122 HG21 ILE 18 HG21 ILE 18 -0.776 6.081 8.164 123 HG22 ILE 18 HG22 ILE 18 0.862 5.768 7.592 124 HG23 ILE 18 HG23 ILE 18 -0.249 4.425 7.859 125 HD11 ILE 18 HD11 ILE 18 1.912 6.135 5.042 126 HD12 ILE 18 HD12 ILE 18 2.297 4.487 4.538 127 HD13 ILE 18 HD13 ILE 18 2.061 4.855 6.247 128 HA PRO 19 HA PRO 19 -4.674 7.060 3.164 129 HB2 PRO 19 HB2 PRO 19 -3.293 9.673 3.454 130 HB3 PRO 19 HB1 PRO 19 -5.024 9.319 3.458 131 HG2 PRO 19 HG2 PRO 19 -3.775 9.955 5.722 132 HG3 PRO 19 HG1 PRO 19 -5.031 8.705 5.698 133 HD2 PRO 19 HD2 PRO 19 -2.051 8.390 5.759 134 HD3 PRO 19 HD1 PRO 19 -3.293 7.498 6.662 135 H ASP 20 H ASP 20 -1.507 8.654 3.232 136 HA ASP 20 HA ASP 20 -1.056 7.929 0.451 137 HB2 ASP 20 HB2 ASP 20 0.838 9.560 0.597 138 HB3 ASP 20 HB1 ASP 20 -0.705 10.294 1.002 139 H CYS 21 H CYS 21 0.266 6.307 -0.024 140 HA CYS 21 HA CYS 21 1.773 5.071 2.194 141 HB2 CYS 21 HB2 CYS 21 -0.256 3.836 1.594 142 HB3 CYS 21 HB1 CYS 21 0.276 3.749 -0.076 143 H CYS 22 H CYS 22 2.046 6.428 -0.941 144 HA CYS 22 HA CYS 22 4.055 4.575 -1.781 145 HB2 CYS 22 HB2 CYS 22 2.854 6.930 -3.202 146 HB3 CYS 22 HB1 CYS 22 4.142 5.935 -3.872 147 H PHE 23 H PHE 23 4.554 6.604 0.445 148 HA PHE 23 HA PHE 23 7.006 7.666 -0.710 149 HB2 PHE 23 HB2 PHE 23 5.694 8.263 1.960 150 HB3 PHE 23 HB1 PHE 23 7.248 8.909 1.460 151 HD1 PHE 23 HD1 PHE 23 7.404 10.511 -0.379 152 HD2 PHE 23 HD2 PHE 23 3.631 9.160 1.059 153 HE1 PHE 23 HE1 PHE 23 6.298 12.386 -1.519 154 HE2 PHE 23 HE2 PHE 23 2.523 11.022 -0.072 155 HZ PHE 23 HZ PHE 23 3.850 12.647 -1.370 156 H GLY 24 H GLY 24 6.144 4.866 0.250 157 HA2 GLY 24 HA2 GLY 24 8.765 4.234 1.362 158 HA3 GLY 24 HA1 GLY 24 7.311 3.584 2.120 159 H ARG 25 H ARG 25 9.158 1.866 1.149 160 HA ARG 25 HA ARG 25 8.508 1.023 -1.528 161 HB2 ARG 25 HB2 ARG 25 10.257 -0.083 0.653 162 HB3 ARG 25 HB1 ARG 25 9.835 -1.087 -0.717 163 HG2 ARG 25 HG2 ARG 25 12.041 -0.054 -0.978 164 HG3 ARG 25 HG1 ARG 25 10.929 0.470 -2.233 165 HD2 ARG 25 HD2 ARG 25 12.289 2.323 -1.421 166 HD3 ARG 25 HD1 ARG 25 10.585 2.574 -1.051 167 HE ARG 25 HE ARG 25 11.880 1.338 1.125 168 HH11 ARG 25 HH11 ARG 25 11.676 4.475 -0.521 169 HH12 ARG 25 HH12 ARG 25 11.977 5.400 0.871 170 HH21 ARG 25 HH21 ARG 25 12.296 2.610 3.076 171 HH22 ARG 25 HH22 ARG 25 12.355 4.315 2.949 172 H GLY 26 H GLY 26 6.567 0.102 -1.935 173 HA2 GLY 26 HA2 GLY 26 5.874 -2.320 -0.847 174 HA3 GLY 26 HA1 GLY 26 5.040 -1.086 0.081 175 H SER 27 H SER 27 3.352 -2.504 -0.888 176 HA SER 27 HA SER 27 2.350 -1.327 -3.393 177 HB2 SER 27 HB2 SER 27 1.686 -4.082 -2.365 178 HB3 SER 27 HB1 SER 27 1.563 -3.456 -4.010 179 HG SER 27 HG SER 27 3.679 -4.510 -2.641 180 H TYR 28 H TYR 28 0.066 -0.819 -3.172 181 HA TYR 28 HA TYR 28 -0.987 -1.413 -0.515 182 HB2 TYR 28 HB2 TYR 28 -1.917 0.767 -0.210 183 HB3 TYR 28 HB1 TYR 28 -0.208 0.940 -0.557 184 HD1 TYR 28 HD1 TYR 28 -3.595 1.675 -1.649 185 HD2 TYR 28 HD2 TYR 28 0.509 1.895 -2.755 186 HE1 TYR 28 HE1 TYR 28 -4.152 3.303 -3.369 187 HE2 TYR 28 HE2 TYR 28 -0.016 3.506 -4.466 188 HH TYR 28 HH TYR 28 -2.006 4.179 -5.804 189 H SER 29 H SER 29 -3.147 -1.612 -0.284 190 HA SER 29 HA SER 29 -4.810 -1.527 -2.670 191 HB2 SER 29 HB2 SER 29 -5.845 -3.691 -1.901 192 HB3 SER 29 HB1 SER 29 -4.177 -3.862 -2.454 193 HG SER 29 HG SER 29 -5.230 -4.293 0.052 194 H PHE 30 H PHE 30 -7.189 -1.736 -1.878 195 HA PHE 30 HA PHE 30 -7.386 -0.107 0.540 196 HB2 PHE 30 HB2 PHE 30 -9.336 -0.443 -1.747 197 HB3 PHE 30 HB1 PHE 30 -9.604 0.570 -0.331 198 HD1 PHE 30 HD1 PHE 30 -8.498 0.564 -3.650 199 HD2 PHE 30 HD2 PHE 30 -7.644 2.307 0.143 200 HE1 PHE 30 HE1 PHE 30 -7.338 2.427 -4.764 201 HE2 PHE 30 HE2 PHE 30 -6.496 4.168 -0.966 202 HZ PHE 30 HZ PHE 30 -6.342 4.231 -3.425 203 H GLU 31 H GLU 31 -7.157 -3.066 0.291 204 HA GLU 31 HA GLU 31 -9.196 -3.773 2.203 205 HB2 GLU 31 HB2 GLU 31 -9.913 -5.753 0.953 206 HB3 GLU 31 HB1 GLU 31 -10.263 -4.295 0.037 207 HG2 GLU 31 HG2 GLU 31 -8.292 -4.667 -1.340 208 HG3 GLU 31 HG1 GLU 31 -7.907 -6.112 -0.406 209 H LEU 32 H LEU 32 -8.676 -6.020 3.049 210 HA LEU 32 HA LEU 32 -5.785 -6.345 3.178 211 HB2 LEU 32 HB2 LEU 32 -8.024 -7.336 4.913 212 HB3 LEU 32 HB1 LEU 32 -6.396 -7.962 5.057 213 HG LEU 32 HG LEU 32 -7.100 -5.044 5.405 214 HD11 LEU 32 HD11 LEU 32 -8.154 -6.419 7.133 215 HD12 LEU 32 HD12 LEU 32 -6.822 -5.462 7.790 216 HD13 LEU 32 HD13 LEU 32 -6.599 -7.184 7.465 217 HD21 LEU 32 HD21 LEU 32 -4.787 -5.449 4.744 218 HD22 LEU 32 HD22 LEU 32 -4.623 -6.644 6.028 219 HD23 LEU 32 HD23 LEU 32 -4.877 -4.949 6.431 220 H GLN 33 H GLN 33 -4.738 -8.206 2.846 221 HA GLN 33 HA GLN 33 -4.100 -9.932 1.584 222 HB2 GLN 33 HB2 GLN 33 -6.637 -11.155 2.663 223 HB3 GLN 33 HB1 GLN 33 -5.318 -12.055 1.925 224 HG2 GLN 33 HG2 GLN 33 -3.830 -11.198 3.708 225 HG3 GLN 33 HG1 GLN 33 -5.237 -10.452 4.459 226 HE21 GLN 33 1HE2 GLN 33 -3.445 -12.458 5.443 227 HE22 GLN 33 2HE2 GLN 33 -4.389 -13.833 5.880 228 HA PRO 34 HA PRO 34 -6.661 -9.571 -2.173 229 HB2 PRO 34 HB2 PRO 34 -5.459 -7.527 -3.403 230 HB3 PRO 34 HB1 PRO 34 -6.615 -7.250 -2.096 231 HG2 PRO 34 HG2 PRO 34 -3.681 -6.934 -2.098 232 HG3 PRO 34 HG1 PRO 34 -4.888 -6.188 -1.044 233 HD2 PRO 34 HD2 PRO 34 -3.257 -8.548 -0.523 234 HD3 PRO 34 HD1 PRO 34 -4.379 -7.710 0.564 235 HA PRO 35 HA PRO 35 -3.751 -11.746 -4.872 236 HB2 PRO 35 HB2 PRO 35 -4.563 -10.821 -7.347 237 HB3 PRO 35 HB1 PRO 35 -5.379 -12.113 -6.467 238 HG2 PRO 35 HG2 PRO 35 -6.082 -9.221 -6.670 239 HG3 PRO 35 HG1 PRO 35 -7.147 -10.637 -6.676 240 HD2 PRO 35 HD2 PRO 35 -6.833 -9.090 -4.495 241 HD3 PRO 35 HD1 PRO 35 -7.091 -10.842 -4.373 242 HA PRO 36 HA PRO 36 -0.270 -9.074 -5.186 243 HB2 PRO 36 HB2 PRO 36 0.976 -10.214 -7.406 244 HB3 PRO 36 HB1 PRO 36 1.146 -10.746 -5.732 245 HG2 PRO 36 HG2 PRO 36 -0.653 -11.801 -7.874 246 HG3 PRO 36 HG1 PRO 36 0.280 -12.690 -6.656 247 HD2 PRO 36 HD2 PRO 36 -2.329 -12.348 -6.357 248 HD3 PRO 36 HD1 PRO 36 -1.248 -12.182 -4.954 249 H TRP 37 H TRP 37 -1.984 -9.614 -8.214 250 HA TRP 37 HA TRP 37 -0.727 -7.381 -9.484 251 HB2 TRP 37 HB2 TRP 37 -2.290 -7.828 -11.373 252 HB3 TRP 37 HB1 TRP 37 -1.308 -9.207 -10.912 253 HD1 TRP 37 HD TRP 37 -4.935 -7.910 -10.581 254 HE1 TRP 37 HE1 TRP 37 -6.503 -9.950 -10.354 255 HE3 TRP 37 3HE TRP 37 -1.427 -11.614 -10.340 256 HZ2 TRP 37 HZ2 TRP 37 -6.276 -12.744 -10.120 257 HZ3 TRP 37 HZ3 TRP 37 -2.181 -13.944 -10.122 258 HH2 TRP 37 HH TRP 37 -4.564 -14.493 -10.015 259 H GLU 38 H GLU 38 -3.245 -7.508 -7.258 260 HA GLU 38 HA GLU 38 -4.539 -5.203 -8.469 261 HB2 GLU 38 HB2 GLU 38 -5.469 -7.022 -6.267 262 HB3 GLU 38 HB1 GLU 38 -6.286 -5.519 -6.671 263 HG2 GLU 38 HG2 GLU 38 -5.866 -7.862 -8.516 264 HG3 GLU 38 HG1 GLU 38 -7.379 -7.401 -7.736 265 H CYS 39 H CYS 39 -2.085 -5.654 -6.394 266 HA CYS 39 HA CYS 39 -2.802 -3.387 -4.736 267 HB2 CYS 39 HB2 CYS 39 -0.288 -5.050 -4.811 268 HB3 CYS 39 HB1 CYS 39 -0.537 -3.665 -3.754 269 H TYR 40 H TYR 40 -2.218 -1.425 -5.098 270 HA TYR 40 HA TYR 40 -1.018 -0.702 -7.566 271 HB2 TYR 40 HB2 TYR 40 -1.663 0.966 -5.123 272 HB3 TYR 40 HB1 TYR 40 -1.213 1.601 -6.696 273 HD1 TYR 40 HD1 TYR 40 -2.816 1.740 -8.469 274 HD2 TYR 40 HD2 TYR 40 -3.869 -0.115 -4.791 275 HE1 TYR 40 HE1 TYR 40 -5.159 1.789 -9.132 276 HE2 TYR 40 HE2 TYR 40 -6.230 -0.082 -5.438 277 HH TYR 40 HH TYR 40 -7.719 1.110 -6.944 278 H GLN 41 H GLN 41 1.047 -0.747 -7.900 279 HA GLN 41 HA GLN 41 2.897 -1.150 -5.769 280 HB2 GLN 41 HB2 GLN 41 3.186 -0.975 -8.749 281 HB3 GLN 41 HB1 GLN 41 4.558 -1.177 -7.670 282 HG2 GLN 41 HG2 GLN 41 3.659 -3.262 -6.851 283 HG3 GLN 41 HG1 GLN 41 2.202 -3.039 -7.817 284 HE21 GLN 41 1HE2 GLN 41 5.614 -3.704 -7.920 285 HE22 GLN 41 2HE2 GLN 41 5.625 -4.400 -9.491 286 H CYS 42 H CYS 42 3.657 0.432 -4.594 287 HA CYS 42 HA CYS 42 3.708 3.083 -5.544 288 HB2 CYS 42 HB2 CYS 42 4.645 1.803 -2.987 289 HB3 CYS 42 HB1 CYS 42 4.871 3.516 -3.332 Start of MODEL 18 1 H PCA 1 H PGL 1 -10.539 4.454 3.825 2 HA PCA 1 HA PGL 1 -9.819 6.728 2.828 3 HB2 PCA 1 HB1 PGL 1 -9.950 8.427 4.337 4 HB3 PCA 1 HB2 PGL 1 -8.672 7.652 5.310 5 HG2 PCA 1 HG1 PGL 1 -11.531 7.736 5.833 6 HG3 PCA 1 HG2 PGL 1 -10.220 7.027 6.838 7 H GLU 2 H GLU 2 -8.531 4.461 5.058 8 HA GLU 2 HA GLU 2 -5.767 5.162 4.572 9 HB2 GLU 2 HB2 GLU 2 -6.964 2.818 6.049 10 HB3 GLU 2 HB1 GLU 2 -5.264 3.247 5.996 11 HG2 GLU 2 HG2 GLU 2 -5.738 5.321 7.175 12 HG3 GLU 2 HG1 GLU 2 -7.455 4.910 7.210 13 H ALA 3 H ALA 3 -4.371 4.056 3.270 14 HA ALA 3 HA ALA 3 -5.488 1.948 1.617 15 HB1 ALA 3 HB1 ALA 3 -2.931 3.565 1.366 16 HB2 ALA 3 HB2 ALA 3 -4.403 3.817 0.430 17 HB3 ALA 3 HB3 ALA 3 -3.475 2.332 0.227 18 H PHE 4 H PHE 4 -4.530 -0.064 1.688 19 HA PHE 4 HA PHE 4 -3.133 -0.568 4.170 20 HB2 PHE 4 HB2 PHE 4 -4.192 -2.516 2.115 21 HB3 PHE 4 HB1 PHE 4 -3.693 -2.902 3.758 22 HD1 PHE 4 HD1 PHE 4 -6.426 -2.285 1.713 23 HD2 PHE 4 HD2 PHE 4 -4.984 -1.448 5.620 24 HE1 PHE 4 HE1 PHE 4 -8.729 -1.843 2.468 25 HE2 PHE 4 HE2 PHE 4 -7.290 -1.011 6.373 26 HZ PHE 4 HZ PHE 4 -9.156 -1.212 4.793 27 H CYS 5 H CYS 5 -1.017 -0.872 4.255 28 HA CYS 5 HA CYS 5 0.426 -0.898 1.727 29 HB2 CYS 5 HB2 CYS 5 1.321 -0.154 4.504 30 HB3 CYS 5 HB1 CYS 5 2.321 -0.084 3.058 31 H TYR 6 H TYR 6 1.620 -2.511 1.150 32 HA TYR 6 HA TYR 6 2.437 -4.589 3.077 33 HB2 TYR 6 HB2 TYR 6 1.632 -5.100 0.180 34 HB3 TYR 6 HB1 TYR 6 2.016 -6.283 1.415 35 HD1 TYR 6 HD1 TYR 6 -0.496 -3.871 0.272 36 HD2 TYR 6 HD2 TYR 6 0.344 -7.023 2.989 37 HE1 TYR 6 HE1 TYR 6 -2.835 -3.983 0.840 38 HE2 TYR 6 HE2 TYR 6 -2.035 -7.140 3.579 39 HH TYR 6 HH TYR 6 -4.429 -5.280 1.822 40 H SER 7 H SER 7 4.503 -4.984 3.066 41 HA SER 7 HA SER 7 6.208 -3.447 1.403 42 HB2 SER 7 HB2 SER 7 7.954 -4.794 2.658 43 HB3 SER 7 HB1 SER 7 6.789 -3.879 3.639 44 HG SER 7 HG SER 7 7.158 -6.065 4.319 45 H ASP 8 H ASP 8 5.109 -6.670 1.654 46 HA ASP 8 HA ASP 8 6.736 -7.790 -0.366 47 HB2 ASP 8 HB2 ASP 8 5.869 -9.250 1.287 48 HB3 ASP 8 HB1 ASP 8 4.214 -8.741 0.956 49 H ARG 9 H ARG 9 6.341 -8.210 -2.413 50 HA ARG 9 HA ARG 9 4.702 -6.352 -3.827 51 HB2 ARG 9 HB2 ARG 9 6.572 -8.545 -4.715 52 HB3 ARG 9 HB1 ARG 9 5.628 -7.617 -5.858 53 HG2 ARG 9 HG2 ARG 9 7.905 -6.781 -5.734 54 HG3 ARG 9 HG1 ARG 9 6.779 -5.567 -5.145 55 HD2 ARG 9 HD2 ARG 9 8.798 -5.683 -3.767 56 HD3 ARG 9 HD1 ARG 9 7.368 -6.135 -2.841 57 HE ARG 9 HE ARG 9 8.789 -8.347 -4.024 58 HH11 ARG 9 HH11 ARG 9 8.635 -6.259 -1.141 59 HH12 ARG 9 HH12 ARG 9 9.359 -7.419 -0.130 60 HH21 ARG 9 HH21 ARG 9 9.738 -9.901 -2.603 61 HH22 ARG 9 HH22 ARG 9 9.957 -9.538 -0.943 62 H PHE 10 H PHE 10 4.141 -9.505 -2.613 63 HA PHE 10 HA PHE 10 2.144 -10.002 -4.660 64 HB2 PHE 10 HB2 PHE 10 3.340 -11.890 -2.618 65 HB3 PHE 10 HB1 PHE 10 2.209 -12.330 -3.894 66 HD1 PHE 10 HD1 PHE 10 5.652 -11.622 -3.056 67 HD2 PHE 10 HD2 PHE 10 2.930 -12.241 -6.262 68 HE1 PHE 10 HE1 PHE 10 7.543 -11.984 -4.581 69 HE2 PHE 10 HE2 PHE 10 4.810 -12.609 -7.792 70 HZ PHE 10 HZ PHE 10 7.127 -12.478 -6.956 71 H CYS 11 H CYS 11 2.218 -8.289 -2.071 72 HA CYS 11 HA CYS 11 0.632 -7.452 -0.633 73 HB2 CYS 11 HB2 CYS 11 -1.300 -9.495 -1.756 74 HB3 CYS 11 HB1 CYS 11 -1.682 -7.993 -0.927 75 H GLN 12 H GLN 12 2.295 -9.981 -0.097 76 HA GLN 12 HA GLN 12 0.535 -11.302 1.803 77 HB2 GLN 12 HB2 GLN 12 3.224 -12.095 0.716 78 HB3 GLN 12 HB1 GLN 12 2.282 -13.049 1.856 79 HG2 GLN 12 HG2 GLN 12 0.496 -13.275 0.223 80 HG3 GLN 12 HG1 GLN 12 1.386 -12.268 -0.912 81 HE21 GLN 12 1HE2 GLN 12 3.948 -13.500 -0.269 82 HE22 GLN 12 2HE2 GLN 12 3.930 -15.070 -0.958 83 H ASN 13 H ASN 13 2.312 -8.646 2.115 84 HA ASN 13 HA ASN 13 2.908 -9.350 4.882 85 HB2 ASN 13 HB2 ASN 13 4.970 -8.221 3.022 86 HB3 ASN 13 HB1 ASN 13 5.029 -7.858 4.735 87 HD21 ASN 13 HD21 ASN 13 5.427 -9.525 6.183 88 HD22 ASN 13 HD22 ASN 13 6.110 -11.034 5.699 89 H TYR 14 H TYR 14 1.320 -8.218 5.672 90 HA TYR 14 HA TYR 14 0.746 -5.533 4.896 91 HB2 TYR 14 HB2 TYR 14 -0.984 -7.096 5.711 92 HB3 TYR 14 HB1 TYR 14 -0.173 -7.185 7.264 93 HD1 TYR 14 HD1 TYR 14 -1.860 -4.772 4.967 94 HD2 TYR 14 HD2 TYR 14 -0.797 -5.730 8.973 95 HE1 TYR 14 HE1 TYR 14 -3.254 -2.929 5.778 96 HE2 TYR 14 HE2 TYR 14 -2.186 -3.885 9.785 97 HH TYR 14 HH TYR 14 -3.109 -1.793 8.973 98 H ILE 15 H ILE 15 1.795 -3.792 5.581 99 HA ILE 15 HA ILE 15 3.393 -4.017 8.043 100 HB ILE 15 HB ILE 15 4.857 -2.227 7.138 101 HG12 ILE 15 HG12 ILE 15 3.351 -2.718 4.551 102 HG13 ILE 15 HG11 ILE 15 3.231 -1.265 5.528 103 HG21 ILE 15 HG21 ILE 15 5.508 -4.545 7.018 104 HG22 ILE 15 HG22 ILE 15 6.072 -3.667 5.598 105 HG23 ILE 15 HG23 ILE 15 4.665 -4.725 5.478 106 HD11 ILE 15 HD11 ILE 15 5.710 -2.242 4.123 107 HD12 ILE 15 HD12 ILE 15 5.570 -0.759 5.070 108 HD13 ILE 15 HD13 ILE 15 4.650 -0.945 3.579 109 H GLY 16 H GLY 16 0.645 -2.623 6.901 110 HA2 GLY 16 HA2 GLY 16 -0.250 -1.360 8.973 111 HA3 GLY 16 HA1 GLY 16 0.983 -0.196 8.490 112 H SER 17 H SER 17 -1.178 1.002 8.487 113 HA SER 17 HA SER 17 -2.087 1.075 5.723 114 HB2 SER 17 HB2 SER 17 -4.418 1.454 6.582 115 HB3 SER 17 HB1 SER 17 -3.796 -0.162 6.908 116 HG SER 17 HG SER 17 -4.298 1.962 8.648 117 H ILE 18 H ILE 18 -2.093 3.100 4.960 118 HA ILE 18 HA ILE 18 -2.439 5.366 6.691 119 HB ILE 18 HB ILE 18 -0.433 6.533 5.619 120 HG12 ILE 18 HG12 ILE 18 0.427 3.685 5.065 121 HG13 ILE 18 HG11 ILE 18 0.058 4.917 3.867 122 HG21 ILE 18 HG21 ILE 18 0.138 4.379 7.633 123 HG22 ILE 18 HG22 ILE 18 -0.402 6.025 7.960 124 HG23 ILE 18 HG23 ILE 18 1.199 5.743 7.277 125 HD11 ILE 18 HD11 ILE 18 2.342 4.998 5.831 126 HD12 ILE 18 HD12 ILE 18 1.991 6.215 4.602 127 HD13 ILE 18 HD13 ILE 18 2.462 4.587 4.121 128 HA PRO 19 HA PRO 19 -4.692 6.780 3.168 129 HB2 PRO 19 HB2 PRO 19 -3.464 9.463 3.541 130 HB3 PRO 19 HB1 PRO 19 -5.169 9.012 3.499 131 HG2 PRO 19 HG2 PRO 19 -4.000 9.637 5.807 132 HG3 PRO 19 HG1 PRO 19 -5.185 8.321 5.715 133 HD2 PRO 19 HD2 PRO 19 -2.201 8.179 5.875 134 HD3 PRO 19 HD1 PRO 19 -3.429 7.161 6.658 135 H ASP 20 H ASP 20 -1.579 8.474 3.248 136 HA ASP 20 HA ASP 20 -1.245 7.916 0.382 137 HB2 ASP 20 HB2 ASP 20 0.371 9.715 2.220 138 HB3 ASP 20 HB1 ASP 20 0.676 9.501 0.507 139 H CYS 21 H CYS 21 -0.311 5.996 0.079 140 HA CYS 21 HA CYS 21 1.392 4.939 2.185 141 HB2 CYS 21 HB2 CYS 21 -0.473 3.576 1.269 142 HB3 CYS 21 HB1 CYS 21 0.329 3.576 -0.294 143 H CYS 22 H CYS 22 1.830 6.637 -0.673 144 HA CYS 22 HA CYS 22 4.146 5.209 -1.636 145 HB2 CYS 22 HB2 CYS 22 2.982 7.854 -2.495 146 HB3 CYS 22 HB1 CYS 22 4.301 7.017 -3.300 147 H PHE 23 H PHE 23 4.195 6.514 1.075 148 HA PHE 23 HA PHE 23 6.559 8.148 0.679 149 HB2 PHE 23 HB2 PHE 23 5.131 7.382 3.245 150 HB3 PHE 23 HB1 PHE 23 6.519 8.456 3.154 151 HD1 PHE 23 HD1 PHE 23 3.323 8.635 3.911 152 HD2 PHE 23 HD2 PHE 23 5.907 10.172 0.912 153 HE1 PHE 23 HE1 PHE 23 1.809 10.547 3.578 154 HE2 PHE 23 HE2 PHE 23 4.403 12.071 0.573 155 HZ PHE 23 HZ PHE 23 2.344 12.264 1.907 156 H GLY 24 H GLY 24 7.728 6.508 -0.254 157 HA2 GLY 24 HA2 GLY 24 9.719 5.242 0.307 158 HA3 GLY 24 HA1 GLY 24 8.834 4.582 1.686 159 H ARG 25 H ARG 25 9.688 2.567 0.490 160 HA ARG 25 HA ARG 25 8.202 1.850 -1.865 161 HB2 ARG 25 HB2 ARG 25 9.869 0.101 -0.054 162 HB3 ARG 25 HB1 ARG 25 9.214 -0.377 -1.610 163 HG2 ARG 25 HG2 ARG 25 10.584 1.427 -2.650 164 HG3 ARG 25 HG1 ARG 25 11.330 1.685 -1.071 165 HD2 ARG 25 HD2 ARG 25 12.722 0.221 -2.384 166 HD3 ARG 25 HD1 ARG 25 12.009 -0.686 -1.048 167 HE ARG 25 HE ARG 25 10.507 -0.804 -3.487 168 HH11 ARG 25 HH11 ARG 25 13.090 -2.360 -1.622 169 HH12 ARG 25 HH12 ARG 25 13.006 -3.820 -2.493 170 HH21 ARG 25 HH21 ARG 25 10.419 -2.869 -4.674 171 HH22 ARG 25 HH22 ARG 25 11.519 -4.087 -4.248 172 H GLY 26 H GLY 26 6.461 0.465 -2.017 173 HA2 GLY 26 HA2 GLY 26 5.469 -1.179 -0.073 174 HA3 GLY 26 HA1 GLY 26 4.761 0.400 0.236 175 H SER 27 H SER 27 3.748 -2.237 -0.755 176 HA SER 27 HA SER 27 2.469 -1.428 -3.242 177 HB2 SER 27 HB2 SER 27 2.105 -3.975 -1.639 178 HB3 SER 27 HB1 SER 27 1.768 -3.711 -3.348 179 HG SER 27 HG SER 27 3.851 -4.754 -2.359 180 H TYR 28 H TYR 28 0.309 -0.788 -3.114 181 HA TYR 28 HA TYR 28 -0.908 -0.985 -0.466 182 HB2 TYR 28 HB2 TYR 28 -1.825 1.234 -0.584 183 HB3 TYR 28 HB1 TYR 28 -0.102 1.347 -0.870 184 HD1 TYR 28 HD1 TYR 28 0.745 2.020 -3.166 185 HD2 TYR 28 HD2 TYR 28 -3.438 1.840 -2.271 186 HE1 TYR 28 HE1 TYR 28 0.265 3.328 -5.136 187 HE2 TYR 28 HE2 TYR 28 -3.912 3.151 -4.270 188 HH TYR 28 HH TYR 28 -1.637 3.697 -6.704 189 H SER 29 H SER 29 -3.023 -1.412 -0.378 190 HA SER 29 HA SER 29 -4.470 -1.577 -2.895 191 HB2 SER 29 HB2 SER 29 -5.418 -3.765 -2.157 192 HB3 SER 29 HB1 SER 29 -3.679 -3.841 -2.441 193 HG SER 29 HG SER 29 -5.093 -4.241 -0.134 194 H PHE 30 H PHE 30 -6.830 -1.774 -2.463 195 HA PHE 30 HA PHE 30 -7.509 -0.177 -0.113 196 HB2 PHE 30 HB2 PHE 30 -9.127 -0.729 -2.613 197 HB3 PHE 30 HB1 PHE 30 -9.593 0.354 -1.306 198 HD1 PHE 30 HD1 PHE 30 -7.889 2.267 -0.776 199 HD2 PHE 30 HD2 PHE 30 -8.033 0.140 -4.452 200 HE1 PHE 30 HE1 PHE 30 -6.724 4.121 -1.889 201 HE2 PHE 30 HE2 PHE 30 -6.869 1.990 -5.570 202 HZ PHE 30 HZ PHE 30 -6.215 3.987 -4.283 203 H GLU 31 H GLU 31 -7.153 -3.221 -0.707 204 HA GLU 31 HA GLU 31 -9.432 -4.092 0.926 205 HB2 GLU 31 HB2 GLU 31 -8.254 -5.568 -1.441 206 HB3 GLU 31 HB1 GLU 31 -9.473 -6.215 -0.358 207 HG2 GLU 31 HG2 GLU 31 -11.000 -4.409 -1.061 208 HG3 GLU 31 HG1 GLU 31 -9.773 -3.859 -2.198 209 H LEU 32 H LEU 32 -8.938 -6.014 2.202 210 HA LEU 32 HA LEU 32 -6.176 -5.978 3.056 211 HB2 LEU 32 HB2 LEU 32 -8.611 -7.319 4.198 212 HB3 LEU 32 HB1 LEU 32 -7.002 -7.574 4.838 213 HG LEU 32 HG LEU 32 -8.439 -4.916 4.749 214 HD11 LEU 32 HD11 LEU 32 -7.819 -6.764 7.039 215 HD12 LEU 32 HD12 LEU 32 -9.414 -6.486 6.339 216 HD13 LEU 32 HD13 LEU 32 -8.570 -5.172 7.166 217 HD21 LEU 32 HD21 LEU 32 -6.587 -4.168 6.186 218 HD22 LEU 32 HD22 LEU 32 -6.035 -4.626 4.583 219 HD23 LEU 32 HD23 LEU 32 -5.785 -5.720 5.946 220 H GLN 33 H GLN 33 -4.751 -7.186 2.340 221 HA GLN 33 HA GLN 33 -3.697 -8.627 1.027 222 HB2 GLN 33 HB2 GLN 33 -5.091 -10.552 2.877 223 HB3 GLN 33 HB1 GLN 33 -3.726 -10.973 1.853 224 HG2 GLN 33 HG2 GLN 33 -2.408 -9.196 3.005 225 HG3 GLN 33 HG1 GLN 33 -3.761 -8.981 4.113 226 HE21 GLN 33 1HE2 GLN 33 -2.660 -12.082 2.832 227 HE22 GLN 33 2HE2 GLN 33 -2.092 -12.689 4.328 228 HA PRO 34 HA PRO 34 -6.674 -10.029 -2.017 229 HB2 PRO 34 HB2 PRO 34 -6.351 -8.073 -3.837 230 HB3 PRO 34 HB1 PRO 34 -7.379 -7.835 -2.423 231 HG2 PRO 34 HG2 PRO 34 -4.726 -6.691 -3.024 232 HG3 PRO 34 HG1 PRO 34 -5.990 -6.090 -1.942 233 HD2 PRO 34 HD2 PRO 34 -3.637 -7.619 -1.279 234 HD3 PRO 34 HD1 PRO 34 -4.863 -6.959 -0.179 235 HA PRO 35 HA PRO 35 -3.600 -11.907 -4.740 236 HB2 PRO 35 HB2 PRO 35 -4.510 -11.166 -7.283 237 HB3 PRO 35 HB1 PRO 35 -5.026 -12.596 -6.389 238 HG2 PRO 35 HG2 PRO 35 -6.353 -9.938 -6.642 239 HG3 PRO 35 HG1 PRO 35 -7.079 -11.553 -6.581 240 HD2 PRO 35 HD2 PRO 35 -7.135 -9.935 -4.463 241 HD3 PRO 35 HD1 PRO 35 -6.893 -11.683 -4.276 242 HA PRO 36 HA PRO 36 -0.289 -9.073 -5.354 243 HB2 PRO 36 HB2 PRO 36 0.648 -9.995 -7.851 244 HB3 PRO 36 HB1 PRO 36 1.179 -10.540 -6.265 245 HG2 PRO 36 HG2 PRO 36 -0.846 -11.735 -8.094 246 HG3 PRO 36 HG1 PRO 36 0.310 -12.542 -7.018 247 HD2 PRO 36 HD2 PRO 36 -2.248 -12.422 -6.370 248 HD3 PRO 36 HD1 PRO 36 -1.006 -12.139 -5.127 249 H TRP 37 H TRP 37 -2.340 -9.447 -8.199 250 HA TRP 37 HA TRP 37 -1.350 -7.089 -9.456 251 HB2 TRP 37 HB2 TRP 37 -3.223 -7.392 -11.067 252 HB3 TRP 37 HB1 TRP 37 -2.183 -8.794 -10.896 253 HD1 TRP 37 HD TRP 37 -5.741 -7.593 -9.874 254 HE1 TRP 37 HE1 TRP 37 -7.205 -9.682 -9.562 255 HE3 TRP 37 3HE TRP 37 -2.167 -11.186 -10.425 256 HZ2 TRP 37 HZ2 TRP 37 -6.890 -12.476 -9.561 257 HZ3 TRP 37 HZ3 TRP 37 -2.829 -13.553 -10.246 258 HH2 TRP 37 HH TRP 37 -5.146 -14.175 -9.820 259 H GLU 38 H GLU 38 -3.573 -7.551 -6.956 260 HA GLU 38 HA GLU 38 -5.101 -5.187 -7.605 261 HB2 GLU 38 HB2 GLU 38 -5.273 -7.197 -5.388 262 HB3 GLU 38 HB1 GLU 38 -6.309 -5.774 -5.474 263 HG2 GLU 38 HG2 GLU 38 -6.098 -7.840 -7.641 264 HG3 GLU 38 HG1 GLU 38 -7.336 -7.880 -6.396 265 H CYS 39 H CYS 39 -2.212 -5.809 -6.116 266 HA CYS 39 HA CYS 39 -2.485 -3.467 -4.409 267 HB2 CYS 39 HB2 CYS 39 -0.214 -5.447 -4.650 268 HB3 CYS 39 HB1 CYS 39 -0.211 -4.024 -3.611 269 H TYR 40 H TYR 40 -1.919 -1.621 -5.098 270 HA TYR 40 HA TYR 40 -0.509 -1.325 -7.621 271 HB2 TYR 40 HB2 TYR 40 -1.632 0.837 -5.811 272 HB3 TYR 40 HB1 TYR 40 -1.320 0.943 -7.538 273 HD1 TYR 40 HD1 TYR 40 -2.849 -0.302 -9.138 274 HD2 TYR 40 HD2 TYR 40 -3.701 0.042 -4.985 275 HE1 TYR 40 HE1 TYR 40 -5.185 -0.942 -9.564 276 HE2 TYR 40 HE2 TYR 40 -6.027 -0.594 -5.398 277 HH TYR 40 HH TYR 40 -7.098 -1.923 -8.341 278 H GLN 41 H GLN 41 1.603 -0.458 -7.625 279 HA GLN 41 HA GLN 41 2.779 -0.438 -4.940 280 HB2 GLN 41 HB2 GLN 41 4.095 -1.014 -7.588 281 HB3 GLN 41 HB1 GLN 41 4.862 -1.089 -6.004 282 HG2 GLN 41 HG2 GLN 41 3.475 -2.916 -5.338 283 HG3 GLN 41 HG1 GLN 41 2.510 -2.777 -6.804 284 HE21 GLN 41 1HE2 GLN 41 3.390 -3.401 -8.729 285 HE22 GLN 41 2HE2 GLN 41 4.732 -4.474 -8.848 286 H CYS 42 H CYS 42 3.995 1.217 -4.247 287 HA CYS 42 HA CYS 42 3.907 3.578 -5.878 288 HB2 CYS 42 HB2 CYS 42 4.760 3.150 -3.013 289 HB3 CYS 42 HB1 CYS 42 4.766 4.711 -3.827 Start of MODEL 19 1 H PCA 1 H PGL 1 -10.662 -0.359 1.980 2 HA PCA 1 HA PGL 1 -11.851 1.458 0.697 3 HB2 PCA 1 HB1 PGL 1 -13.503 2.435 1.921 4 HB3 PCA 1 HB2 PGL 1 -12.249 3.235 2.908 5 HG2 PCA 1 HG1 PGL 1 -13.933 0.959 3.620 6 HG3 PCA 1 HG2 PGL 1 -12.758 1.860 4.637 7 H GLU 2 H GLU 2 -9.634 1.528 3.309 8 HA GLU 2 HA GLU 2 -8.323 3.953 2.373 9 HB2 GLU 2 HB2 GLU 2 -8.001 2.208 4.795 10 HB3 GLU 2 HB1 GLU 2 -6.819 3.435 4.370 11 HG2 GLU 2 HG2 GLU 2 -9.737 3.959 4.872 12 HG3 GLU 2 HG1 GLU 2 -8.440 4.207 6.047 13 H ALA 3 H ALA 3 -5.881 3.824 2.284 14 HA ALA 3 HA ALA 3 -5.187 1.599 0.590 15 HB1 ALA 3 HB1 ALA 3 -3.071 2.838 0.285 16 HB2 ALA 3 HB2 ALA 3 -3.605 4.012 1.488 17 HB3 ALA 3 HB3 ALA 3 -4.481 3.846 -0.033 18 H PHE 4 H PHE 4 -4.433 -0.169 1.411 19 HA PHE 4 HA PHE 4 -3.200 -0.158 4.055 20 HB2 PHE 4 HB2 PHE 4 -4.154 -2.474 2.357 21 HB3 PHE 4 HB1 PHE 4 -3.585 -2.589 4.016 22 HD1 PHE 4 HD1 PHE 4 -6.410 -2.434 2.008 23 HD2 PHE 4 HD2 PHE 4 -4.902 -0.950 5.697 24 HE1 PHE 4 HE1 PHE 4 -8.710 -2.028 2.781 25 HE2 PHE 4 HE2 PHE 4 -7.207 -0.544 6.475 26 HZ PHE 4 HZ PHE 4 -9.111 -1.089 5.009 27 H CYS 5 H CYS 5 -1.108 -0.722 4.336 28 HA CYS 5 HA CYS 5 0.470 -0.630 1.896 29 HB2 CYS 5 HB2 CYS 5 1.299 -0.164 4.749 30 HB3 CYS 5 HB1 CYS 5 2.238 0.186 3.300 31 H TYR 6 H TYR 6 1.445 -2.329 1.214 32 HA TYR 6 HA TYR 6 2.186 -4.476 3.086 33 HB2 TYR 6 HB2 TYR 6 1.592 -4.784 0.132 34 HB3 TYR 6 HB1 TYR 6 1.961 -6.047 1.239 35 HD1 TYR 6 HD1 TYR 6 -0.652 -3.669 0.235 36 HD2 TYR 6 HD2 TYR 6 0.315 -6.899 2.817 37 HE1 TYR 6 HE1 TYR 6 -3.001 -3.914 0.794 38 HE2 TYR 6 HE2 TYR 6 -2.041 -7.150 3.390 39 HH TYR 6 HH TYR 6 -4.552 -5.445 1.696 40 H SER 7 H SER 7 4.194 -4.760 3.299 41 HA SER 7 HA SER 7 6.151 -3.315 1.735 42 HB2 SER 7 HB2 SER 7 6.386 -5.240 4.033 43 HB3 SER 7 HB1 SER 7 7.697 -4.213 3.423 44 HG SER 7 HG SER 7 5.826 -2.546 3.823 45 H ASP 8 H ASP 8 4.757 -5.246 0.247 46 HA ASP 8 HA ASP 8 6.878 -6.795 -0.829 47 HB2 ASP 8 HB2 ASP 8 6.205 -8.369 0.907 48 HB3 ASP 8 HB1 ASP 8 4.517 -8.208 0.439 49 H ARG 9 H ARG 9 6.460 -7.274 -2.939 50 HA ARG 9 HA ARG 9 4.421 -5.717 -4.162 51 HB2 ARG 9 HB2 ARG 9 6.448 -7.620 -5.320 52 HB3 ARG 9 HB1 ARG 9 5.313 -6.708 -6.302 53 HG2 ARG 9 HG2 ARG 9 7.398 -5.528 -4.468 54 HG3 ARG 9 HG1 ARG 9 7.492 -5.620 -6.231 55 HD2 ARG 9 HD2 ARG 9 5.461 -4.260 -6.395 56 HD3 ARG 9 HD1 ARG 9 5.400 -4.130 -4.643 57 HE ARG 9 HE ARG 9 7.768 -3.183 -6.022 58 HH11 ARG 9 HH11 ARG 9 4.848 -2.474 -4.152 59 HH12 ARG 9 HH12 ARG 9 5.150 -0.812 -4.011 60 HH21 ARG 9 HH21 ARG 9 8.162 -0.825 -5.881 61 HH22 ARG 9 HH22 ARG 9 7.043 0.184 -5.112 62 H PHE 10 H PHE 10 4.343 -8.887 -2.968 63 HA PHE 10 HA PHE 10 2.190 -9.544 -4.807 64 HB2 PHE 10 HB2 PHE 10 3.749 -11.323 -2.924 65 HB3 PHE 10 HB1 PHE 10 2.491 -11.861 -4.032 66 HD1 PHE 10 HD1 PHE 10 2.897 -11.920 -6.429 67 HD2 PHE 10 HD2 PHE 10 5.938 -10.743 -3.704 68 HE1 PHE 10 HE1 PHE 10 4.573 -12.199 -8.191 69 HE2 PHE 10 HE2 PHE 10 7.629 -11.023 -5.464 70 HZ PHE 10 HZ PHE 10 6.943 -11.756 -7.718 71 H CYS 11 H CYS 11 2.329 -7.788 -2.321 72 HA CYS 11 HA CYS 11 0.809 -7.029 -0.765 73 HB2 CYS 11 HB2 CYS 11 -1.040 -9.240 -1.666 74 HB3 CYS 11 HB1 CYS 11 -1.450 -7.707 -0.909 75 H GLN 12 H GLN 12 2.639 -9.456 -0.267 76 HA GLN 12 HA GLN 12 1.079 -11.078 1.530 77 HB2 GLN 12 HB2 GLN 12 4.025 -11.147 0.958 78 HB3 GLN 12 HB1 GLN 12 3.113 -12.362 1.844 79 HG2 GLN 12 HG2 GLN 12 1.846 -12.907 -0.123 80 HG3 GLN 12 HG1 GLN 12 2.624 -11.605 -1.021 81 HE21 GLN 12 1HE2 GLN 12 4.809 -11.779 -1.467 82 HE22 GLN 12 2HE2 GLN 12 5.586 -13.320 -1.591 83 H ASN 13 H ASN 13 2.977 -8.219 1.945 84 HA ASN 13 HA ASN 13 3.378 -9.008 4.757 85 HB2 ASN 13 HB2 ASN 13 5.091 -7.107 3.140 86 HB3 ASN 13 HB1 ASN 13 5.276 -7.399 4.863 87 HD21 ASN 13 HD21 ASN 13 7.191 -7.820 2.720 88 HD22 ASN 13 HD22 ASN 13 7.589 -9.491 2.774 89 H TYR 14 H TYR 14 1.357 -8.256 5.357 90 HA TYR 14 HA TYR 14 0.667 -5.522 4.908 91 HB2 TYR 14 HB2 TYR 14 -1.114 -7.160 5.128 92 HB3 TYR 14 HB1 TYR 14 -0.533 -7.608 6.724 93 HD1 TYR 14 HD1 TYR 14 -1.743 -4.571 4.889 94 HD2 TYR 14 HD2 TYR 14 -1.558 -6.713 8.549 95 HE1 TYR 14 HE1 TYR 14 -3.181 -2.887 5.953 96 HE2 TYR 14 HE2 TYR 14 -2.987 -5.059 9.608 97 HH TYR 14 HH TYR 14 -3.589 -2.728 9.318 98 H ILE 15 H ILE 15 1.635 -3.921 5.955 99 HA ILE 15 HA ILE 15 2.620 -4.450 8.664 100 HB ILE 15 HB ILE 15 3.882 -2.341 8.474 101 HG12 ILE 15 HG12 ILE 15 2.977 -2.334 5.577 102 HG13 ILE 15 HG11 ILE 15 2.417 -1.214 6.811 103 HG21 ILE 15 HG21 ILE 15 5.573 -3.188 6.895 104 HG22 ILE 15 HG22 ILE 15 4.396 -4.357 6.297 105 HG23 ILE 15 HG23 ILE 15 4.953 -4.444 7.967 106 HD11 ILE 15 HD11 ILE 15 5.241 -1.467 5.798 107 HD12 ILE 15 HD12 ILE 15 4.689 -0.337 7.035 108 HD13 ILE 15 HD13 ILE 15 4.094 -0.195 5.381 109 H GLY 16 H GLY 16 0.238 -2.744 6.938 110 HA2 GLY 16 HA2 GLY 16 -1.578 -2.128 8.621 111 HA3 GLY 16 HA1 GLY 16 -0.328 -1.027 9.213 112 H SER 17 H SER 17 -1.556 0.758 8.640 113 HA SER 17 HA SER 17 -1.298 1.380 5.819 114 HB2 SER 17 HB2 SER 17 -3.530 2.633 6.094 115 HB3 SER 17 HB1 SER 17 -3.620 0.877 5.982 116 HG SER 17 HG SER 17 -3.340 1.951 8.533 117 H ILE 18 H ILE 18 -0.367 3.356 5.537 118 HA ILE 18 HA ILE 18 -0.290 5.224 7.733 119 HB ILE 18 HB ILE 18 2.222 5.493 7.411 120 HG12 ILE 18 HG12 ILE 18 1.964 2.735 6.178 121 HG13 ILE 18 HG11 ILE 18 2.484 4.198 5.356 122 HG21 ILE 18 HG21 ILE 18 1.372 4.599 9.460 123 HG22 ILE 18 HG22 ILE 18 2.834 3.724 9.003 124 HG23 ILE 18 HG23 ILE 18 1.250 2.991 8.747 125 HD11 ILE 18 HD11 ILE 18 4.367 2.762 5.873 126 HD12 ILE 18 HD12 ILE 18 3.931 2.790 7.581 127 HD13 ILE 18 HD13 ILE 18 4.477 4.269 6.789 128 HA PRO 19 HA PRO 19 -0.510 8.132 4.353 129 HB2 PRO 19 HB2 PRO 19 1.315 9.834 5.972 130 HB3 PRO 19 HB1 PRO 19 -0.280 10.217 5.317 131 HG2 PRO 19 HG2 PRO 19 0.008 9.758 7.914 132 HG3 PRO 19 HG1 PRO 19 -1.394 9.119 7.040 133 HD2 PRO 19 HD2 PRO 19 1.088 7.696 7.923 134 HD3 PRO 19 HD1 PRO 19 -0.610 7.169 7.979 135 H ASP 20 H ASP 20 2.449 7.009 5.623 136 HA ASP 20 HA ASP 20 4.147 8.104 3.509 137 HB2 ASP 20 HB2 ASP 20 4.758 6.249 5.821 138 HB3 ASP 20 HB1 ASP 20 5.952 6.811 4.665 139 H CYS 21 H CYS 21 1.962 6.126 2.962 140 HA CYS 21 HA CYS 21 2.924 3.528 2.698 141 HB2 CYS 21 HB2 CYS 21 0.495 4.541 2.562 142 HB3 CYS 21 HB1 CYS 21 0.823 4.539 0.829 143 H CYS 22 H CYS 22 2.557 5.967 0.079 144 HA CYS 22 HA CYS 22 4.296 4.299 -1.549 145 HB2 CYS 22 HB2 CYS 22 2.624 6.696 -2.242 146 HB3 CYS 22 HB1 CYS 22 3.738 5.944 -3.374 147 H PHE 23 H PHE 23 5.007 6.164 0.740 148 HA PHE 23 HA PHE 23 6.936 7.823 -0.654 149 HB2 PHE 23 HB2 PHE 23 6.068 7.753 2.241 150 HB3 PHE 23 HB1 PHE 23 7.417 8.730 1.676 151 HD1 PHE 23 HD1 PHE 23 7.054 10.810 0.597 152 HD2 PHE 23 HD2 PHE 23 3.738 8.249 1.381 153 HE1 PHE 23 HE1 PHE 23 5.511 12.621 0.011 154 HE2 PHE 23 HE2 PHE 23 2.206 10.059 0.797 155 HZ PHE 23 HZ PHE 23 3.087 12.252 0.109 156 H GLY 24 H GLY 24 6.709 4.785 0.389 157 HA2 GLY 24 HA2 GLY 24 9.597 4.472 0.542 158 HA3 GLY 24 HA1 GLY 24 8.610 3.773 1.829 159 H ARG 25 H ARG 25 9.760 1.819 0.791 160 HA ARG 25 HA ARG 25 8.637 0.901 -1.696 161 HB2 ARG 25 HB2 ARG 25 10.333 -0.475 0.394 162 HB3 ARG 25 HB1 ARG 25 9.800 -1.253 -1.087 163 HG2 ARG 25 HG2 ARG 25 11.052 0.302 -2.415 164 HG3 ARG 25 HG1 ARG 25 11.477 1.240 -0.983 165 HD2 ARG 25 HD2 ARG 25 13.315 -0.207 -1.740 166 HD3 ARG 25 HD1 ARG 25 12.775 -0.603 -0.118 167 HE ARG 25 HE ARG 25 11.490 -2.455 -1.210 168 HH11 ARG 25 HH11 ARG 25 14.370 -1.185 -2.837 169 HH12 ARG 25 HH12 ARG 25 14.854 -2.698 -3.448 170 HH21 ARG 25 HH21 ARG 25 12.169 -4.527 -2.079 171 HH22 ARG 25 HH22 ARG 25 13.599 -4.624 -2.984 172 H GLY 26 H GLY 26 6.561 0.333 -1.748 173 HA2 GLY 26 HA2 GLY 26 5.588 -1.792 -0.181 174 HA3 GLY 26 HA1 GLY 26 4.970 -0.251 0.402 175 H SER 27 H SER 27 3.371 -2.211 -0.637 176 HA SER 27 HA SER 27 2.414 -0.981 -3.136 177 HB2 SER 27 HB2 SER 27 1.841 -3.782 -2.128 178 HB3 SER 27 HB1 SER 27 1.553 -3.126 -3.741 179 HG SER 27 HG SER 27 3.794 -4.175 -2.620 180 H TYR 28 H TYR 28 0.112 -0.560 -3.121 181 HA TYR 28 HA TYR 28 -1.106 -0.978 -0.497 182 HB2 TYR 28 HB2 TYR 28 -2.170 1.168 -0.519 183 HB3 TYR 28 HB1 TYR 28 -0.447 1.409 -0.739 184 HD1 TYR 28 HD1 TYR 28 -3.759 1.910 -2.147 185 HD2 TYR 28 HD2 TYR 28 0.405 2.063 -3.016 186 HE1 TYR 28 HE1 TYR 28 -4.216 3.300 -4.117 187 HE2 TYR 28 HE2 TYR 28 -0.040 3.431 -4.960 188 HH TYR 28 HH TYR 28 -1.838 3.905 -6.475 189 H SER 29 H SER 29 -3.237 -1.382 -0.443 190 HA SER 29 HA SER 29 -4.709 -1.477 -2.951 191 HB2 SER 29 HB2 SER 29 -5.634 -3.689 -2.241 192 HB3 SER 29 HB1 SER 29 -3.900 -3.761 -2.566 193 HG SER 29 HG SER 29 -5.230 -4.263 -0.250 194 H PHE 30 H PHE 30 -7.104 -1.674 -2.374 195 HA PHE 30 HA PHE 30 -7.541 -0.153 0.084 196 HB2 PHE 30 HB2 PHE 30 -9.361 -0.542 -2.304 197 HB3 PHE 30 HB1 PHE 30 -9.731 0.451 -0.897 198 HD1 PHE 30 HD1 PHE 30 -8.091 2.366 -0.376 199 HD2 PHE 30 HD2 PHE 30 -8.284 0.383 -4.128 200 HE1 PHE 30 HE1 PHE 30 -6.987 4.286 -1.440 201 HE2 PHE 30 HE2 PHE 30 -7.176 2.300 -5.205 202 HZ PHE 30 HZ PHE 30 -6.527 4.259 -3.855 203 H GLU 31 H GLU 31 -7.259 -3.131 -0.557 204 HA GLU 31 HA GLU 31 -9.438 -4.001 1.171 205 HB2 GLU 31 HB2 GLU 31 -9.976 -4.499 -1.220 206 HB3 GLU 31 HB1 GLU 31 -8.520 -5.480 -1.303 207 HG2 GLU 31 HG2 GLU 31 -10.586 -6.787 -0.993 208 HG3 GLU 31 HG1 GLU 31 -9.407 -7.023 0.302 209 H LEU 32 H LEU 32 -8.925 -5.744 2.491 210 HA LEU 32 HA LEU 32 -6.107 -5.970 3.111 211 HB2 LEU 32 HB2 LEU 32 -8.567 -7.008 4.497 212 HB3 LEU 32 HB1 LEU 32 -6.934 -7.310 5.054 213 HG LEU 32 HG LEU 32 -8.136 -4.552 4.788 214 HD11 LEU 32 HD11 LEU 32 -9.289 -5.862 6.498 215 HD12 LEU 32 HD12 LEU 32 -8.283 -4.606 7.223 216 HD13 LEU 32 HD13 LEU 32 -7.737 -6.285 7.219 217 HD21 LEU 32 HD21 LEU 32 -5.610 -5.559 6.093 218 HD22 LEU 32 HD22 LEU 32 -6.213 -3.905 6.155 219 HD23 LEU 32 HD23 LEU 32 -5.704 -4.594 4.618 220 H GLN 33 H GLN 33 -4.882 -7.714 3.054 221 HA GLN 33 HA GLN 33 -3.952 -9.535 2.092 222 HB2 GLN 33 HB2 GLN 33 -6.505 -10.774 3.126 223 HB3 GLN 33 HB1 GLN 33 -5.158 -11.716 2.513 224 HG2 GLN 33 HG2 GLN 33 -3.733 -10.817 4.290 225 HG3 GLN 33 HG1 GLN 33 -5.087 -9.862 4.886 226 HE21 GLN 33 1HE2 GLN 33 -3.524 -11.951 6.219 227 HE22 GLN 33 2HE2 GLN 33 -4.673 -13.141 6.723 228 HA PRO 34 HA PRO 34 -6.406 -9.635 -1.822 229 HB2 PRO 34 HB2 PRO 34 -5.429 -7.582 -3.181 230 HB3 PRO 34 HB1 PRO 34 -6.559 -7.301 -1.848 231 HG2 PRO 34 HG2 PRO 34 -3.617 -6.901 -1.952 232 HG3 PRO 34 HG1 PRO 34 -4.843 -5.996 -1.054 233 HD2 PRO 34 HD2 PRO 34 -3.187 -8.106 -0.066 234 HD3 PRO 34 HD1 PRO 34 -4.514 -7.292 0.777 235 HA PRO 35 HA PRO 35 -3.073 -11.494 -4.219 236 HB2 PRO 35 HB2 PRO 35 -4.060 -11.410 -6.727 237 HB3 PRO 35 HB1 PRO 35 -4.748 -12.473 -5.496 238 HG2 PRO 35 HG2 PRO 35 -5.730 -9.835 -6.485 239 HG3 PRO 35 HG1 PRO 35 -6.652 -11.295 -6.090 240 HD2 PRO 35 HD2 PRO 35 -6.405 -9.135 -4.419 241 HD3 PRO 35 HD1 PRO 35 -6.720 -10.789 -3.864 242 HA PRO 36 HA PRO 36 -0.015 -8.560 -5.465 243 HB2 PRO 36 HB2 PRO 36 0.479 -9.660 -8.063 244 HB3 PRO 36 HB1 PRO 36 1.435 -9.875 -6.603 245 HG2 PRO 36 HG2 PRO 36 -0.640 -11.623 -7.780 246 HG3 PRO 36 HG1 PRO 36 0.720 -12.047 -6.730 247 HD2 PRO 36 HD2 PRO 36 -1.781 -12.088 -5.822 248 HD3 PRO 36 HD1 PRO 36 -0.453 -11.505 -4.793 249 H TRP 37 H TRP 37 -2.192 -9.330 -8.155 250 HA TRP 37 HA TRP 37 -1.560 -6.967 -9.572 251 HB2 TRP 37 HB2 TRP 37 -3.464 -7.589 -11.071 252 HB3 TRP 37 HB1 TRP 37 -2.237 -8.829 -10.881 253 HD1 TRP 37 HD TRP 37 -5.900 -8.099 -10.192 254 HE1 TRP 37 HE1 TRP 37 -7.078 -10.287 -9.488 255 HE3 TRP 37 3HE TRP 37 -1.807 -11.116 -9.685 256 HZ2 TRP 37 HZ2 TRP 37 -6.366 -12.932 -8.818 257 HZ3 TRP 37 HZ3 TRP 37 -2.141 -13.458 -9.009 258 HH2 TRP 37 HH TRP 37 -4.375 -14.341 -8.584 259 H GLU 38 H GLU 38 -3.766 -7.507 -7.001 260 HA GLU 38 HA GLU 38 -5.248 -5.144 -7.759 261 HB2 GLU 38 HB2 GLU 38 -5.703 -7.102 -5.513 262 HB3 GLU 38 HB1 GLU 38 -6.645 -5.629 -5.714 263 HG2 GLU 38 HG2 GLU 38 -7.210 -6.442 -8.027 264 HG3 GLU 38 HG1 GLU 38 -6.487 -7.981 -7.578 265 H CYS 39 H CYS 39 -2.447 -5.739 -6.232 266 HA CYS 39 HA CYS 39 -2.726 -3.428 -4.492 267 HB2 CYS 39 HB2 CYS 39 -0.443 -5.365 -4.873 268 HB3 CYS 39 HB1 CYS 39 -0.341 -3.910 -3.890 269 H TYR 40 H TYR 40 -1.975 -1.556 -4.991 270 HA TYR 40 HA TYR 40 -0.877 -1.221 -7.629 271 HB2 TYR 40 HB2 TYR 40 -1.760 0.863 -5.613 272 HB3 TYR 40 HB1 TYR 40 -1.425 1.127 -7.324 273 HD1 TYR 40 HD1 TYR 40 -2.892 -0.172 -9.015 274 HD2 TYR 40 HD2 TYR 40 -3.949 0.345 -4.927 275 HE1 TYR 40 HE1 TYR 40 -5.223 -0.697 -9.559 276 HE2 TYR 40 HE2 TYR 40 -6.286 -0.179 -5.460 277 HH TYR 40 HH TYR 40 -7.788 -0.104 -7.479 278 H GLN 41 H GLN 41 1.179 -1.046 -7.865 279 HA GLN 41 HA GLN 41 2.930 -1.192 -5.604 280 HB2 GLN 41 HB2 GLN 41 3.499 -1.052 -8.556 281 HB3 GLN 41 HB1 GLN 41 4.697 -1.369 -7.313 282 HG2 GLN 41 HG2 GLN 41 3.558 -3.435 -6.714 283 HG3 GLN 41 HG1 GLN 41 2.309 -3.101 -7.905 284 HE21 GLN 41 1HE2 GLN 41 4.152 -2.089 -9.920 285 HE22 GLN 41 2HE2 GLN 41 4.994 -3.453 -10.530 286 H CYS 42 H CYS 42 3.585 0.603 -4.538 287 HA CYS 42 HA CYS 42 3.641 3.142 -5.798 288 HB2 CYS 42 HB2 CYS 42 4.982 2.270 -3.222 289 HB3 CYS 42 HB1 CYS 42 4.591 3.915 -3.703 Start of MODEL 20 1 H PCA 1 H PGL 1 -9.014 6.675 3.875 2 HA PCA 1 HA PGL 1 -7.630 8.264 2.387 3 HB2 PCA 1 HB1 PGL 1 -7.008 10.152 3.486 4 HB3 PCA 1 HB2 PGL 1 -5.962 9.168 4.546 5 HG2 PCA 1 HG1 PGL 1 -8.464 10.425 5.239 6 HG3 PCA 1 HG2 PGL 1 -7.453 9.340 6.251 7 H GLU 2 H GLU 2 -6.981 6.254 5.126 8 HA GLU 2 HA GLU 2 -4.283 5.656 4.391 9 HB2 GLU 2 HB2 GLU 2 -6.125 4.157 6.262 10 HB3 GLU 2 HB1 GLU 2 -4.407 3.896 6.093 11 HG2 GLU 2 HG2 GLU 2 -4.792 5.118 8.105 12 HG3 GLU 2 HG1 GLU 2 -4.025 6.198 6.950 13 H ALA 3 H ALA 3 -3.601 4.167 2.995 14 HA ALA 3 HA ALA 3 -5.546 2.236 1.976 15 HB1 ALA 3 HB1 ALA 3 -4.477 3.663 0.280 16 HB2 ALA 3 HB2 ALA 3 -3.987 1.981 0.099 17 HB3 ALA 3 HB3 ALA 3 -2.886 3.143 0.844 18 H PHE 4 H PHE 4 -4.807 0.007 1.848 19 HA PHE 4 HA PHE 4 -3.238 -0.658 4.165 20 HB2 PHE 4 HB2 PHE 4 -4.460 -2.469 2.064 21 HB3 PHE 4 HB1 PHE 4 -3.785 -2.989 3.601 22 HD1 PHE 4 HD1 PHE 4 -6.704 -2.039 1.898 23 HD2 PHE 4 HD2 PHE 4 -4.888 -1.951 5.734 24 HE1 PHE 4 HE1 PHE 4 -8.914 -1.742 2.931 25 HE2 PHE 4 HE2 PHE 4 -7.097 -1.658 6.775 26 HZ PHE 4 HZ PHE 4 -9.113 -1.555 5.375 27 H CYS 5 H CYS 5 -1.139 -0.889 4.143 28 HA CYS 5 HA CYS 5 0.137 -0.970 1.531 29 HB2 CYS 5 HB2 CYS 5 1.147 0.074 4.160 30 HB3 CYS 5 HB1 CYS 5 2.086 0.012 2.670 31 H TYR 6 H TYR 6 1.328 -2.504 0.952 32 HA TYR 6 HA TYR 6 2.316 -4.491 2.892 33 HB2 TYR 6 HB2 TYR 6 1.519 -4.933 0.032 34 HB3 TYR 6 HB1 TYR 6 1.955 -6.178 1.206 35 HD1 TYR 6 HD1 TYR 6 -0.713 -4.008 -0.006 36 HD2 TYR 6 HD2 TYR 6 0.375 -6.802 3.003 37 HE1 TYR 6 HE1 TYR 6 -3.044 -4.228 0.615 38 HE2 TYR 6 HE2 TYR 6 -1.967 -7.031 3.641 39 HH TYR 6 HH TYR 6 -4.552 -5.621 1.743 40 H SER 7 H SER 7 4.385 -4.417 2.971 41 HA SER 7 HA SER 7 6.012 -2.980 1.045 42 HB2 SER 7 HB2 SER 7 6.651 -4.520 3.523 43 HB3 SER 7 HB1 SER 7 7.875 -3.606 2.612 44 HG SER 7 HG SER 7 6.224 -1.825 2.896 45 H ASP 8 H ASP 8 4.694 -5.434 0.253 46 HA ASP 8 HA ASP 8 6.916 -6.749 -1.032 47 HB2 ASP 8 HB2 ASP 8 6.454 -8.206 0.868 48 HB3 ASP 8 HB1 ASP 8 4.728 -8.133 0.548 49 H ARG 9 H ARG 9 6.386 -7.053 -3.122 50 HA ARG 9 HA ARG 9 3.998 -5.830 -3.999 51 HB2 ARG 9 HB2 ARG 9 6.296 -7.028 -5.464 52 HB3 ARG 9 HB1 ARG 9 4.840 -6.518 -6.315 53 HG2 ARG 9 HG2 ARG 9 5.087 -4.273 -5.271 54 HG3 ARG 9 HG1 ARG 9 6.631 -4.801 -4.613 55 HD2 ARG 9 HD2 ARG 9 7.540 -5.076 -6.796 56 HD3 ARG 9 HD1 ARG 9 5.940 -4.840 -7.520 57 HE ARG 9 HE ARG 9 6.457 -2.579 -6.040 58 HH11 ARG 9 HH11 ARG 9 8.071 -4.123 -8.779 59 HH12 ARG 9 HH12 ARG 9 8.544 -2.680 -9.515 60 HH21 ARG 9 HH21 ARG 9 7.087 -0.509 -7.088 61 HH22 ARG 9 HH22 ARG 9 7.950 -0.605 -8.542 62 H PHE 10 H PHE 10 4.535 -8.980 -3.035 63 HA PHE 10 HA PHE 10 2.428 -10.010 -4.752 64 HB2 PHE 10 HB2 PHE 10 4.049 -11.376 -2.597 65 HB3 PHE 10 HB1 PHE 10 2.892 -12.166 -3.659 66 HD1 PHE 10 HD1 PHE 10 3.384 -12.300 -6.098 67 HD2 PHE 10 HD2 PHE 10 6.253 -10.989 -3.258 68 HE1 PHE 10 HE1 PHE 10 5.169 -12.744 -7.708 69 HE2 PHE 10 HE2 PHE 10 8.054 -11.430 -4.863 70 HZ PHE 10 HZ PHE 10 7.511 -12.315 -7.101 71 H CYS 11 H CYS 11 2.550 -8.079 -2.254 72 HA CYS 11 HA CYS 11 0.995 -7.255 -0.813 73 HB2 CYS 11 HB2 CYS 11 -0.774 -9.558 -1.645 74 HB3 CYS 11 HB1 CYS 11 -1.272 -8.083 -0.827 75 H GLN 12 H GLN 12 2.885 -9.674 -0.199 76 HA GLN 12 HA GLN 12 1.296 -10.920 1.874 77 HB2 GLN 12 HB2 GLN 12 4.076 -11.599 0.973 78 HB3 GLN 12 HB1 GLN 12 3.107 -12.521 2.112 79 HG2 GLN 12 HG2 GLN 12 2.531 -12.064 -0.803 80 HG3 GLN 12 HG1 GLN 12 3.000 -13.577 -0.035 81 HE21 GLN 12 1HE2 GLN 12 0.682 -12.803 -1.597 82 HE22 GLN 12 2HE2 GLN 12 -0.707 -13.219 -0.686 83 H ASN 13 H ASN 13 3.071 -8.189 1.893 84 HA ASN 13 HA ASN 13 3.845 -8.741 4.673 85 HB2 ASN 13 HB2 ASN 13 5.375 -7.113 2.668 86 HB3 ASN 13 HB1 ASN 13 5.577 -6.843 4.387 87 HD21 ASN 13 HD21 ASN 13 7.666 -7.486 4.413 88 HD22 ASN 13 HD22 ASN 13 8.190 -9.110 4.178 89 H TYR 14 H TYR 14 1.873 -8.044 5.422 90 HA TYR 14 HA TYR 14 0.887 -5.426 4.854 91 HB2 TYR 14 HB2 TYR 14 -0.631 -7.249 5.536 92 HB3 TYR 14 HB1 TYR 14 0.181 -7.350 7.091 93 HD1 TYR 14 HD1 TYR 14 -1.815 -5.019 4.964 94 HD2 TYR 14 HD2 TYR 14 -0.604 -6.081 8.905 95 HE1 TYR 14 HE1 TYR 14 -3.389 -3.395 5.872 96 HE2 TYR 14 HE2 TYR 14 -2.188 -4.458 9.835 97 HH TYR 14 HH TYR 14 -4.653 -3.014 8.090 98 H ILE 15 H ILE 15 1.629 -3.586 5.693 99 HA ILE 15 HA ILE 15 3.167 -3.747 8.209 100 HB ILE 15 HB ILE 15 4.323 -1.685 7.534 101 HG12 ILE 15 HG12 ILE 15 2.805 -1.984 4.923 102 HG13 ILE 15 HG11 ILE 15 2.514 -0.738 6.126 103 HG21 ILE 15 HG21 ILE 15 5.671 -2.668 5.731 104 HG22 ILE 15 HG22 ILE 15 4.417 -3.879 5.475 105 HG23 ILE 15 HG23 ILE 15 5.301 -3.839 6.999 106 HD11 ILE 15 HD11 ILE 15 4.771 0.136 5.732 107 HD12 ILE 15 HD12 ILE 15 3.785 0.134 4.273 108 HD13 ILE 15 HD13 ILE 15 5.020 -1.104 4.502 109 H GLY 16 H GLY 16 0.291 -2.809 6.981 110 HA2 GLY 16 HA2 GLY 16 -1.190 -1.925 8.777 111 HA3 GLY 16 HA1 GLY 16 -0.002 -0.627 8.916 112 H SER 17 H SER 17 -1.878 0.727 8.414 113 HA SER 17 HA SER 17 -2.128 0.952 5.526 114 HB2 SER 17 HB2 SER 17 -4.523 1.718 6.002 115 HB3 SER 17 HB1 SER 17 -4.197 -0.004 6.169 116 HG SER 17 HG SER 17 -3.989 1.720 8.388 117 H ILE 18 H ILE 18 -1.735 2.941 4.783 118 HA ILE 18 HA ILE 18 -1.954 5.245 6.497 119 HB ILE 18 HB ILE 18 0.410 5.983 5.755 120 HG12 ILE 18 HG12 ILE 18 0.691 2.993 5.391 121 HG13 ILE 18 HG11 ILE 18 0.867 4.225 4.151 122 HG21 ILE 18 HG21 ILE 18 -0.100 5.607 8.070 123 HG22 ILE 18 HG22 ILE 18 1.504 4.970 7.706 124 HG23 ILE 18 HG23 ILE 18 0.135 3.870 7.874 125 HD11 ILE 18 HD11 ILE 18 2.670 3.835 6.528 126 HD12 ILE 18 HD12 ILE 18 2.863 5.063 5.274 127 HD13 ILE 18 HD13 ILE 18 3.011 3.352 4.866 128 HA PRO 19 HA PRO 19 -2.915 7.027 2.507 129 HB2 PRO 19 HB2 PRO 19 -1.952 9.647 3.406 130 HB3 PRO 19 HB1 PRO 19 -3.608 9.135 3.071 131 HG2 PRO 19 HG2 PRO 19 -2.753 9.663 5.577 132 HG3 PRO 19 HG1 PRO 19 -3.964 8.414 5.234 133 HD2 PRO 19 HD2 PRO 19 -1.026 8.114 5.729 134 HD3 PRO 19 HD1 PRO 19 -2.373 7.165 6.394 135 H ASP 20 H ASP 20 0.143 7.682 4.013 136 HA ASP 20 HA ASP 20 1.456 8.447 1.523 137 HB2 ASP 20 HB2 ASP 20 2.556 8.079 4.325 138 HB3 ASP 20 HB1 ASP 20 3.487 8.644 2.952 139 H CYS 21 H CYS 21 1.107 6.394 0.483 140 HA CYS 21 HA CYS 21 2.401 4.175 1.870 141 HB2 CYS 21 HB2 CYS 21 0.004 4.035 0.987 142 HB3 CYS 21 HB1 CYS 21 0.738 3.895 -0.610 143 H CYS 22 H CYS 22 2.462 5.872 -1.230 144 HA CYS 22 HA CYS 22 4.524 4.128 -2.237 145 HB2 CYS 22 HB2 CYS 22 3.194 6.550 -3.434 146 HB3 CYS 22 HB1 CYS 22 4.366 5.540 -4.276 147 H PHE 23 H PHE 23 4.983 6.042 0.068 148 HA PHE 23 HA PHE 23 7.323 7.377 -1.095 149 HB2 PHE 23 HB2 PHE 23 5.818 8.044 1.448 150 HB3 PHE 23 HB1 PHE 23 7.290 8.847 0.914 151 HD1 PHE 23 HD1 PHE 23 3.770 8.918 0.852 152 HD2 PHE 23 HD2 PHE 23 7.196 9.912 -1.464 153 HE1 PHE 23 HE1 PHE 23 2.425 10.490 -0.455 154 HE2 PHE 23 HE2 PHE 23 5.855 11.498 -2.776 155 HZ PHE 23 HZ PHE 23 3.460 11.790 -2.272 156 H GLY 24 H GLY 24 6.524 4.658 0.222 157 HA2 GLY 24 HA2 GLY 24 9.116 4.228 1.418 158 HA3 GLY 24 HA1 GLY 24 7.700 3.896 2.420 159 H ARG 25 H ARG 25 8.813 1.702 2.186 160 HA ARG 25 HA ARG 25 8.480 0.354 -0.278 161 HB2 ARG 25 HB2 ARG 25 8.940 -0.659 2.517 162 HB3 ARG 25 HB1 ARG 25 8.818 -1.727 1.128 163 HG2 ARG 25 HG2 ARG 25 10.745 -0.633 0.111 164 HG3 ARG 25 HG1 ARG 25 10.851 0.455 1.497 165 HD2 ARG 25 HD2 ARG 25 11.310 -1.364 2.969 166 HD3 ARG 25 HD1 ARG 25 11.021 -2.541 1.690 167 HE ARG 25 HE ARG 25 13.027 -0.896 0.786 168 HH11 ARG 25 HH11 ARG 25 12.561 -3.002 3.584 169 HH12 ARG 25 HH12 ARG 25 14.175 -3.532 3.650 170 HH21 ARG 25 HH21 ARG 25 15.306 -1.634 0.870 171 HH22 ARG 25 HH22 ARG 25 15.752 -2.738 2.088 172 H GLY 26 H GLY 26 6.515 -0.094 -1.152 173 HA2 GLY 26 HA2 GLY 26 4.654 -1.596 0.297 174 HA3 GLY 26 HA1 GLY 26 4.192 0.086 0.354 175 H SER 27 H SER 27 2.994 -2.235 -0.720 176 HA SER 27 HA SER 27 2.220 -1.178 -3.332 177 HB2 SER 27 HB2 SER 27 1.761 -3.975 -2.215 178 HB3 SER 27 HB1 SER 27 1.550 -3.431 -3.878 179 HG SER 27 HG SER 27 3.735 -4.375 -2.622 180 H TYR 28 H TYR 28 -0.003 -0.644 -3.246 181 HA TYR 28 HA TYR 28 -1.174 -1.048 -0.589 182 HB2 TYR 28 HB2 TYR 28 -2.170 1.145 -0.603 183 HB3 TYR 28 HB1 TYR 28 -0.442 1.270 -0.838 184 HD1 TYR 28 HD1 TYR 28 -3.712 2.005 -2.168 185 HD2 TYR 28 HD2 TYR 28 0.448 1.933 -3.182 186 HE1 TYR 28 HE1 TYR 28 -4.140 3.479 -4.068 187 HE2 TYR 28 HE2 TYR 28 0.016 3.387 -5.057 188 HH TYR 28 HH TYR 28 -1.957 3.976 -6.534 189 H SER 29 H SER 29 -3.300 -1.409 -0.359 190 HA SER 29 HA SER 29 -4.917 -1.526 -2.773 191 HB2 SER 29 HB2 SER 29 -5.842 -3.722 -2.009 192 HB3 SER 29 HB1 SER 29 -4.127 -3.816 -2.403 193 HG SER 29 HG SER 29 -5.379 -4.298 -0.052 194 H PHE 30 H PHE 30 -7.278 -1.833 -2.073 195 HA PHE 30 HA PHE 30 -7.719 -0.210 0.322 196 HB2 PHE 30 HB2 PHE 30 -9.443 -0.521 -2.153 197 HB3 PHE 30 HB1 PHE 30 -9.875 0.430 -0.734 198 HD1 PHE 30 HD1 PHE 30 -8.593 2.453 -0.166 199 HD2 PHE 30 HD2 PHE 30 -7.936 0.325 -3.788 200 HE1 PHE 30 HE1 PHE 30 -7.425 4.399 -1.093 201 HE2 PHE 30 HE2 PHE 30 -6.761 2.275 -4.722 202 HZ PHE 30 HZ PHE 30 -6.505 4.315 -3.371 203 H GLU 31 H GLU 31 -7.637 -3.229 -0.560 204 HA GLU 31 HA GLU 31 -9.732 -4.090 1.316 205 HB2 GLU 31 HB2 GLU 31 -8.883 -5.387 -1.264 206 HB3 GLU 31 HB1 GLU 31 -9.871 -6.185 -0.059 207 HG2 GLU 31 HG2 GLU 31 -10.687 -3.614 -1.338 208 HG3 GLU 31 HG1 GLU 31 -11.024 -5.182 -2.080 209 H LEU 32 H LEU 32 -9.217 -6.255 2.138 210 HA LEU 32 HA LEU 32 -6.349 -6.512 2.672 211 HB2 LEU 32 HB2 LEU 32 -8.749 -7.586 4.159 212 HB3 LEU 32 HB1 LEU 32 -7.088 -7.945 4.584 213 HG LEU 32 HG LEU 32 -8.302 -5.176 4.617 214 HD11 LEU 32 HD11 LEU 32 -9.295 -6.618 6.316 215 HD12 LEU 32 HD12 LEU 32 -8.246 -5.401 7.039 216 HD13 LEU 32 HD13 LEU 32 -7.686 -7.066 6.877 217 HD21 LEU 32 HD21 LEU 32 -5.892 -5.168 4.235 218 HD22 LEU 32 HD22 LEU 32 -5.658 -6.228 5.623 219 HD23 LEU 32 HD23 LEU 32 -6.271 -4.592 5.857 220 H GLN 33 H GLN 33 -5.546 -8.752 2.886 221 HA GLN 33 HA GLN 33 -4.894 -10.591 1.804 222 HB2 GLN 33 HB2 GLN 33 -7.858 -11.154 1.873 223 HB3 GLN 33 HB1 GLN 33 -6.629 -12.354 1.517 224 HG2 GLN 33 HG2 GLN 33 -5.694 -12.062 3.744 225 HG3 GLN 33 HG1 GLN 33 -6.907 -10.830 4.095 226 HE21 GLN 33 1HE2 GLN 33 -9.034 -11.443 4.329 227 HE22 GLN 33 2HE2 GLN 33 -9.491 -13.069 4.667 228 HA PRO 34 HA PRO 34 -6.104 -9.424 -2.475 229 HB2 PRO 34 HB2 PRO 34 -4.200 -7.515 -2.966 230 HB3 PRO 34 HB1 PRO 34 -5.802 -7.176 -2.313 231 HG2 PRO 34 HG2 PRO 34 -3.277 -6.867 -0.988 232 HG3 PRO 34 HG1 PRO 34 -4.890 -6.567 -0.330 233 HD2 PRO 34 HD2 PRO 34 -3.156 -8.970 -0.060 234 HD3 PRO 34 HD1 PRO 34 -4.396 -8.336 1.048 235 HA PRO 35 HA PRO 35 -2.547 -11.576 -4.262 236 HB2 PRO 35 HB2 PRO 35 -3.447 -11.714 -6.805 237 HB3 PRO 35 HB1 PRO 35 -4.108 -12.748 -5.534 238 HG2 PRO 35 HG2 PRO 35 -5.245 -10.277 -6.750 239 HG3 PRO 35 HG1 PRO 35 -6.071 -11.752 -6.225 240 HD2 PRO 35 HD2 PRO 35 -5.959 -9.406 -4.771 241 HD3 PRO 35 HD1 PRO 35 -6.266 -11.018 -4.095 242 HA PRO 36 HA PRO 36 0.287 -8.476 -5.639 243 HB2 PRO 36 HB2 PRO 36 0.826 -9.575 -8.237 244 HB3 PRO 36 HB1 PRO 36 1.828 -9.646 -6.792 245 HG2 PRO 36 HG2 PRO 36 -0.054 -11.646 -7.877 246 HG3 PRO 36 HG1 PRO 36 1.337 -11.881 -6.809 247 HD2 PRO 36 HD2 PRO 36 -1.176 -12.134 -5.923 248 HD3 PRO 36 HD1 PRO 36 0.092 -11.428 -4.896 249 H TRP 37 H TRP 37 -1.962 -9.393 -8.228 250 HA TRP 37 HA TRP 37 -1.573 -6.975 -9.650 251 HB2 TRP 37 HB2 TRP 37 -3.595 -7.713 -11.013 252 HB3 TRP 37 HB1 TRP 37 -2.186 -8.760 -11.020 253 HD1 TRP 37 HD TRP 37 -5.830 -8.652 -9.896 254 HE1 TRP 37 HE1 TRP 37 -6.549 -11.036 -9.229 255 HE3 TRP 37 3HE TRP 37 -1.274 -10.943 -10.091 256 HZ2 TRP 37 HZ2 TRP 37 -5.317 -13.559 -8.841 257 HZ3 TRP 37 HZ3 TRP 37 -1.125 -13.340 -9.560 258 HH2 TRP 37 HH TRP 37 -3.107 -14.615 -8.950 259 H GLU 38 H GLU 38 -3.635 -7.693 -6.992 260 HA GLU 38 HA GLU 38 -5.286 -5.415 -7.635 261 HB2 GLU 38 HB2 GLU 38 -5.388 -7.323 -5.312 262 HB3 GLU 38 HB1 GLU 38 -6.361 -5.863 -5.382 263 HG2 GLU 38 HG2 GLU 38 -7.281 -6.718 -7.567 264 HG3 GLU 38 HG1 GLU 38 -6.483 -8.247 -7.204 265 H CYS 39 H CYS 39 -2.483 -6.092 -5.811 266 HA CYS 39 HA CYS 39 -2.723 -3.678 -4.269 267 HB2 CYS 39 HB2 CYS 39 -0.374 -5.524 -4.688 268 HB3 CYS 39 HB1 CYS 39 -0.365 -4.107 -3.646 269 H TYR 40 H TYR 40 -2.223 -1.764 -4.931 270 HA TYR 40 HA TYR 40 -1.050 -1.344 -7.491 271 HB2 TYR 40 HB2 TYR 40 -1.679 0.616 -5.274 272 HB3 TYR 40 HB1 TYR 40 -1.245 1.035 -6.924 273 HD1 TYR 40 HD1 TYR 40 -2.831 0.607 -8.760 274 HD2 TYR 40 HD2 TYR 40 -3.888 -0.074 -4.707 275 HE1 TYR 40 HE1 TYR 40 -5.181 0.577 -9.389 276 HE2 TYR 40 HE2 TYR 40 -6.258 -0.111 -5.322 277 HH TYR 40 HH TYR 40 -7.297 -0.243 -8.576 278 H GLN 41 H GLN 41 0.892 -2.051 -7.505 279 HA GLN 41 HA GLN 41 2.769 -1.871 -5.380 280 HB2 GLN 41 HB2 GLN 41 3.229 -2.421 -8.313 281 HB3 GLN 41 HB1 GLN 41 4.306 -2.832 -6.987 282 HG2 GLN 41 HG2 GLN 41 2.725 -4.433 -6.132 283 HG3 GLN 41 HG1 GLN 41 1.534 -3.951 -7.336 284 HE21 GLN 41 1HE2 GLN 41 2.654 -6.583 -6.854 285 HE22 GLN 41 2HE2 GLN 41 3.415 -7.043 -8.315 286 H CYS 42 H CYS 42 3.436 0.116 -4.806 287 HA CYS 42 HA CYS 42 3.464 2.329 -6.421 288 HB2 CYS 42 HB2 CYS 42 5.102 1.740 -3.950 289 HB3 CYS 42 HB1 CYS 42 4.886 3.341 -4.655
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