NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
1196 | 1abz | cing | 1-original | 10 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H2 SIN 0 1H2 SIN 0 15.778 0.862 0.862 2 2H2 SIN 0 2H2 SIN 0 14.596 -0.326 -0.326 3 1H3 SIN 0 1H3 SIN 0 13.458 1.028 1.028 4 2H3 SIN 0 2H3 SIN 0 14.118 2.259 2.259 5 H ASP 1 HN ASP 1 13.485 1.816 1.816 6 HA ASP 1 HA ASP 1 10.760 1.003 1.003 7 1HB ASP 1 HB1 ASP 1 12.249 3.141 3.141 8 2HB ASP 1 HB2 ASP 1 10.778 2.314 2.314 9 H TRP 2 HN TRP 2 12.259 4.093 4.093 10 HA TRP 2 HA TRP 2 10.021 5.754 5.754 11 1HB TRP 2 HB1 TRP 2 11.139 7.146 7.146 12 2HB TRP 2 HB2 TRP 2 12.358 6.477 6.477 13 HD1 TRP 2 HD1 TRP 2 13.636 4.247 4.247 14 HE1 TRP 2 HE1 TRP 2 14.361 3.619 3.619 15 HE3 TRP 2 HE3 TRP 2 10.596 7.346 7.346 16 HZ2 TRP 2 HZ2 TRP 2 13.713 4.350 4.350 17 HZ3 TRP 2 HZ3 TRP 2 10.665 7.370 7.370 18 HH2 TRP 2 HH2 TRP 2 12.221 5.872 5.872 19 H LEU 3 HN LEU 3 10.864 3.278 3.278 20 HA LEU 3 HA LEU 3 9.144 4.081 4.081 21 1HB LEU 3 HB1 LEU 3 10.692 1.771 1.771 22 2HB LEU 3 HB2 LEU 3 9.073 1.235 1.235 23 HG LEU 3 HG LEU 3 9.660 3.285 3.285 24 1HD1 LEU 3 HD11 LEU 3 12.075 2.787 2.787 25 2HD1 LEU 3 HD12 LEU 3 12.020 1.464 1.464 26 3HD1 LEU 3 HD13 LEU 3 11.852 3.131 3.131 27 1HD2 LEU 3 HD21 LEU 3 8.725 0.750 0.750 28 2HD2 LEU 3 HD22 LEU 3 9.210 1.650 1.650 29 3HD2 LEU 3 HD23 LEU 3 10.326 0.502 0.502 30 H LYS 4 HN LYS 4 8.440 2.218 2.218 31 HA LYS 4 HA LYS 4 5.857 1.325 1.325 32 1HB LYS 4 HB1 LYS 4 7.366 2.022 2.022 33 2HB LYS 4 HB2 LYS 4 5.674 2.489 2.489 34 1HG LYS 4 HG1 LYS 4 5.044 0.333 0.333 35 2HG LYS 4 HG2 LYS 4 5.891 -0.118 -0.118 36 1HD LYS 4 HD1 LYS 4 6.874 -1.357 -1.357 37 2HD LYS 4 HD2 LYS 4 8.035 -0.133 -0.133 38 1HE LYS 4 HE1 LYS 4 8.063 0.662 0.662 39 2HE LYS 4 HE2 LYS 4 6.363 1.099 1.099 40 1HZ LYS 4 HZ1 LYS 4 6.327 -1.596 -1.596 41 2HZ LYS 4 HZ2 LYS 4 7.542 -1.048 -1.048 42 3HZ LYS 4 HZ3 LYS 4 5.973 -0.404 -0.404 43 H ALA 5 HN ALA 5 6.965 4.601 4.601 44 HA ALA 5 HA ALA 5 4.304 5.773 5.773 45 1HB ALA 5 HB3 ALA 5 7.122 6.783 6.783 46 2HB ALA 5 HB1 ALA 5 5.850 7.886 7.886 47 3HB ALA 5 HB2 ALA 5 5.797 7.189 7.189 48 H ARG 6 HN ARG 6 6.920 5.388 5.388 49 HA ARG 6 HA ARG 6 5.869 6.833 6.833 50 1HB ARG 6 HB1 ARG 6 7.412 4.228 4.228 51 2HB ARG 6 HB2 ARG 6 7.002 5.024 5.024 52 1HG ARG 6 HG1 ARG 6 8.324 6.640 6.640 53 2HG ARG 6 HG2 ARG 6 9.309 5.521 5.521 54 1HD ARG 6 HD1 ARG 6 8.934 8.011 8.011 55 2HD ARG 6 HD2 ARG 6 8.959 6.678 6.678 56 HE ARG 6 HE ARG 6 6.428 6.722 6.722 57 1HH1 ARG 6 HH11 ARG 6 6.580 8.784 8.784 58 2HH1 ARG 6 HH12 ARG 6 6.102 10.221 10.221 59 1HH2 ARG 6 HH21 ARG 6 6.565 8.850 8.850 60 2HH2 ARG 6 HH22 ARG 6 6.093 10.259 10.259 61 H VAL 7 HN VAL 7 4.892 3.736 3.736 62 HA VAL 7 HA VAL 7 3.139 3.099 3.099 63 HB VAL 7 HB VAL 7 3.030 1.783 1.783 64 1HG1 VAL 7 HG13 VAL 7 1.478 1.084 1.084 65 2HG1 VAL 7 HG11 VAL 7 2.867 0.728 0.728 66 3HG1 VAL 7 HG12 VAL 7 2.596 -0.206 -0.206 67 1HG2 VAL 7 HG23 VAL 7 5.348 2.008 2.008 68 2HG2 VAL 7 HG21 VAL 7 5.272 1.451 1.451 69 3HG2 VAL 7 HG22 VAL 7 4.901 0.339 0.339 70 H GLU 8 HN GLU 8 2.781 4.329 4.329 71 HA GLU 8 HA GLU 8 -0.050 4.248 4.248 72 1HB GLU 8 HB1 GLU 8 2.016 5.232 5.232 73 2HB GLU 8 HB2 GLU 8 1.067 6.664 6.664 74 1HG GLU 8 HG1 GLU 8 -0.701 5.975 5.975 75 2HG GLU 8 HG2 GLU 8 -0.564 4.310 4.310 76 H GLN 9 HN GLN 9 2.015 7.010 7.010 77 HA GLN 9 HA GLN 9 -0.085 8.711 8.711 78 1HB GLN 9 HB1 GLN 9 2.774 8.423 8.423 79 2HB GLN 9 HB2 GLN 9 1.698 9.657 9.657 80 1HG GLN 9 HG1 GLN 9 1.259 10.390 10.390 81 2HG GLN 9 HG2 GLN 9 2.560 9.307 9.307 82 1HE2 GLN 9 HE22 GLN 9 3.491 12.937 12.937 83 2HE2 GLN 9 HE21 GLN 9 1.914 12.488 12.488 84 H GLU 10 HN GLU 10 1.278 5.886 5.886 85 HA GLU 10 HA GLU 10 0.346 6.378 6.378 86 1HB GLU 10 HB1 GLU 10 2.032 4.584 4.584 87 2HB GLU 10 HB2 GLU 10 0.576 3.603 3.603 88 1HG GLU 10 HG1 GLU 10 0.598 3.162 3.162 89 2HG GLU 10 HG2 GLU 10 0.539 4.888 4.888 90 H LEU 11 HN LEU 11 -0.940 4.028 4.028 91 HA LEU 11 HA LEU 11 -3.469 3.907 3.907 92 1HB LEU 11 HB1 LEU 11 -4.150 2.433 2.433 93 2HB LEU 11 HB2 LEU 11 -2.619 1.931 1.931 94 HG LEU 11 HG LEU 11 -2.111 3.942 3.942 95 1HD1 LEU 11 HD13 LEU 11 -3.797 1.622 1.622 96 2HD1 LEU 11 HD11 LEU 11 -2.868 2.685 2.685 97 3HD1 LEU 11 HD12 LEU 11 -4.199 3.336 3.336 98 1HD2 LEU 11 HD22 LEU 11 -0.688 1.983 1.983 99 2HD2 LEU 11 HD23 LEU 11 -0.543 2.357 2.357 100 3HD2 LEU 11 HD21 LEU 11 -1.530 0.993 0.993 101 H GLN 12 HN GLN 12 -2.232 6.286 6.286 102 HA GLN 12 HA GLN 12 -4.444 6.805 6.805 103 1HB GLN 12 HB1 GLN 12 -1.898 8.072 8.072 104 2HB GLN 12 HB2 GLN 12 -3.183 9.240 9.240 105 1HG GLN 12 HG1 GLN 12 -3.641 8.190 8.190 106 2HG GLN 12 HG2 GLN 12 -2.422 6.956 6.956 107 1HE2 GLN 12 HE22 GLN 12 -1.208 10.779 10.779 108 2HE2 GLN 12 HE21 GLN 12 -2.778 10.525 10.525 109 H ALA 13 HN ALA 13 -3.356 8.468 8.468 110 HA ALA 13 HA ALA 13 -5.821 9.971 9.971 111 1HB ALA 13 HB3 ALA 13 -3.403 10.403 10.403 112 2HB ALA 13 HB1 ALA 13 -4.033 9.471 9.471 113 3HB ALA 13 HB2 ALA 13 -4.838 10.960 10.960 114 H LEU 14 HN LEU 14 -4.674 6.883 6.883 115 HA LEU 14 HA LEU 14 -6.658 6.570 6.570 116 1HB LEU 14 HB1 LEU 14 -4.527 5.016 5.016 117 2HB LEU 14 HB2 LEU 14 -5.980 4.018 4.018 118 HG LEU 14 HG LEU 14 -4.862 3.760 3.760 119 1HD1 LEU 14 HD11 LEU 14 -7.452 4.601 4.601 120 2HD1 LEU 14 HD12 LEU 14 -6.804 5.805 5.805 121 3HD1 LEU 14 HD13 LEU 14 -6.708 4.091 4.091 122 1HD2 LEU 14 HD22 LEU 14 -3.590 6.000 6.000 123 2HD2 LEU 14 HD23 LEU 14 -3.985 5.537 5.537 124 3HD2 LEU 14 HD21 LEU 14 -4.964 6.742 6.742 125 H GLU 15 HN GLU 15 -6.499 5.115 5.115 126 HA GLU 15 HA GLU 15 -9.221 4.165 4.165 127 1HB GLU 15 HB1 GLU 15 -7.720 3.072 3.072 128 2HB GLU 15 HB2 GLU 15 -7.298 4.599 4.599 129 1HG GLU 15 HG1 GLU 15 -8.968 3.153 3.153 130 2HG GLU 15 HG2 GLU 15 -9.490 4.810 4.810 131 H ALA 16 HN ALA 16 -7.861 7.257 7.257 132 HA ALA 16 HA ALA 16 -9.878 8.305 8.305 133 1HB ALA 16 HB3 ALA 16 -7.930 9.593 9.593 134 2HB ALA 16 HB1 ALA 16 -9.073 10.544 10.544 135 3HB ALA 16 HB2 ALA 16 -7.859 9.555 9.555 136 H ARG 17 HN ARG 17 -9.698 7.829 7.829 137 HA ARG 17 HA ARG 17 -12.486 8.886 8.886 138 1HB ARG 17 HB1 ARG 17 -10.077 9.639 9.639 139 2HB ARG 17 HB2 ARG 17 -11.518 9.323 9.323 140 1HG ARG 17 HG1 ARG 17 -12.786 10.968 10.968 141 2HG ARG 17 HG2 ARG 17 -11.515 11.139 11.139 142 1HD ARG 17 HD1 ARG 17 -10.009 11.830 11.830 143 2HD ARG 17 HD2 ARG 17 -11.527 12.076 12.076 144 HE ARG 17 HE ARG 17 -11.107 13.442 13.442 145 1HH1 ARG 17 HH11 ARG 17 -13.239 13.643 13.643 146 2HH1 ARG 17 HH12 ARG 17 -12.868 15.247 15.247 147 1HH2 ARG 17 HH21 ARG 17 -9.902 15.443 15.443 148 2HH2 ARG 17 HH22 ARG 17 -10.977 16.266 16.266 149 H GLY 18 HN GLY 18 -11.479 6.141 6.141 150 1HA GLY 18 HA1 GLY 18 -12.501 4.991 4.991 151 2HA GLY 18 HA2 GLY 18 -11.162 4.248 4.248 152 H THR 19 HN THR 19 -14.509 4.229 4.229 153 HA THR 19 HA THR 19 -14.991 3.050 3.050 154 HB THR 19 HB THR 19 -16.649 4.681 4.681 155 HG1 THR 19 HG1 THR 19 -17.487 2.659 2.659 156 1HG2 THR 19 HG22 THR 19 -16.361 3.552 3.552 157 2HG2 THR 19 HG23 THR 19 -17.959 4.150 4.150 158 3HG2 THR 19 HG21 THR 19 -16.564 5.228 5.228 159 H ASP 20 HN ASP 20 -13.437 1.480 1.480 160 HA ASP 20 HA ASP 20 -15.120 -0.901 -0.901 161 1HB ASP 20 HB1 ASP 20 -14.472 -1.229 -1.229 162 2HB ASP 20 HB2 ASP 20 -15.719 -0.022 -0.022 163 H SER 21 HN SER 21 -13.029 -0.712 -0.712 164 HA SER 21 HA SER 21 -11.174 -2.673 -2.673 165 1HB SER 21 HB1 SER 21 -9.579 -0.415 -0.415 166 2HB SER 21 HB2 SER 21 -9.393 -1.386 -1.386 167 HG SER 21 HG SER 21 -9.918 0.784 0.784 168 H ASN 22 HN ASN 22 -12.985 -2.436 -2.436 169 HA ASN 22 HA ASN 22 -11.264 -2.014 -2.014 170 1HB ASN 22 HB1 ASN 22 -13.394 -2.802 -2.802 171 2HB ASN 22 HB2 ASN 22 -13.493 -1.276 -1.276 172 1HD2 ASN 22 HD22 ASN 22 -15.647 -4.504 -4.504 173 2HD2 ASN 22 HD21 ASN 22 -14.526 -4.659 -4.659 174 H ALA 23 HN ALA 23 -11.156 -4.308 -4.308 175 HA ALA 23 HA ALA 23 -10.953 -6.498 -6.498 176 1HB ALA 23 HB2 ALA 23 -12.753 -6.558 -6.558 177 2HB ALA 23 HB3 ALA 23 -11.366 -7.115 -7.115 178 3HB ALA 23 HB1 ALA 23 -11.890 -8.018 -8.018 179 H GLU 24 HN GLU 24 -9.672 -5.198 -5.198 180 HA GLU 24 HA GLU 24 -7.415 -6.949 -6.949 181 1HB GLU 24 HB1 GLU 24 -8.166 -4.334 -4.334 182 2HB GLU 24 HB2 GLU 24 -6.492 -4.878 -4.878 183 1HG GLU 24 HG1 GLU 24 -8.021 -7.154 -7.154 184 2HG GLU 24 HG2 GLU 24 -8.855 -5.840 -5.840 185 H LEU 25 HN LEU 25 -8.138 -4.435 -4.435 186 HA LEU 25 HA LEU 25 -5.682 -3.148 -3.148 187 1HB LEU 25 HB1 LEU 25 -7.962 -3.924 -3.924 188 2HB LEU 25 HB2 LEU 25 -6.509 -3.203 -3.203 189 HG LEU 25 HG LEU 25 -7.970 -1.963 -1.963 190 1HD1 LEU 25 HD12 LEU 25 -8.846 -2.165 -2.165 191 2HD1 LEU 25 HD13 LEU 25 -8.431 -0.488 -0.488 192 3HD1 LEU 25 HD11 LEU 25 -9.622 -1.328 -1.328 193 1HD2 LEU 25 HD21 LEU 25 -5.670 -1.296 -1.296 194 2HD2 LEU 25 HD22 LEU 25 -5.997 -0.810 -0.810 195 3HD2 LEU 25 HD23 LEU 25 -6.779 0.036 0.036 196 H ARG 26 HN ARG 26 -6.815 -6.266 -6.266 197 HA ARG 26 HA ARG 26 -4.564 -6.813 -6.813 198 1HB ARG 26 HB1 ARG 26 -6.724 -8.400 -8.400 199 2HB ARG 26 HB2 ARG 26 -5.264 -9.302 -9.302 200 1HG ARG 26 HG1 ARG 26 -6.717 -9.368 -9.368 201 2HG ARG 26 HG2 ARG 26 -5.390 -8.269 -8.269 202 1HD ARG 26 HD1 ARG 26 -7.403 -6.722 -6.722 203 2HD ARG 26 HD2 ARG 26 -8.215 -7.720 -7.720 204 HE ARG 26 HE ARG 26 -6.157 -6.764 -6.764 205 1HH1 ARG 26 HH11 ARG 26 -5.551 -4.523 -4.523 206 2HH1 ARG 26 HH12 ARG 26 -6.650 -3.288 -3.288 207 1HH2 ARG 26 HH21 ARG 26 -8.753 -5.483 -5.483 208 2HH2 ARG 26 HH22 ARG 26 -8.464 -3.831 -3.831 209 H ALA 27 HN ALA 27 -5.169 -8.154 -8.154 210 HA ALA 27 HA ALA 27 -2.709 -9.331 -9.331 211 1HB ALA 27 HB2 ALA 27 -4.542 -7.808 -7.808 212 2HB ALA 27 HB3 ALA 27 -3.064 -8.565 -8.565 213 3HB ALA 27 HB1 ALA 27 -4.327 -9.553 -9.553 214 H MET 28 HN MET 28 -3.395 -5.914 -5.914 215 HA MET 28 HA MET 28 -0.985 -4.998 -4.998 216 1HB MET 28 HB1 MET 28 -3.151 -3.674 -3.674 217 2HB MET 28 HB2 MET 28 -2.395 -3.463 -3.463 218 1HG MET 28 HG1 MET 28 -0.861 -1.991 -1.991 219 2HG MET 28 HG2 MET 28 -0.598 -2.930 -2.930 220 1HE MET 28 HE3 MET 28 -3.042 -3.363 -3.363 221 2HE MET 28 HE1 MET 28 -3.354 -1.923 -1.923 222 3HE MET 28 HE2 MET 28 -1.715 -2.552 -2.552 223 H GLU 29 HN GLU 29 -1.859 -5.196 -5.196 224 HA GLU 29 HA GLU 29 0.556 -4.443 -4.443 225 1HB GLU 29 HB1 GLU 29 -1.761 -5.800 -5.800 226 2HB GLU 29 HB2 GLU 29 -0.398 -6.809 -6.809 227 1HG GLU 29 HG1 GLU 29 0.264 -4.060 -4.060 228 2HG GLU 29 HG2 GLU 29 -1.312 -4.399 -4.399 229 H ALA 30 HN ALA 30 -0.216 -7.534 -7.534 230 HA ALA 30 HA ALA 30 2.044 -9.017 -9.017 231 1HB ALA 30 HB3 ALA 30 0.081 -9.134 -9.134 232 2HB ALA 30 HB1 ALA 30 1.638 -9.869 -9.869 233 3HB ALA 30 HB2 ALA 30 0.718 -10.431 -10.431 234 H LYS 31 HN LYS 31 1.666 -7.183 -7.183 235 HA LYS 31 HA LYS 31 4.380 -7.431 -7.431 236 1HB LYS 31 HB1 LYS 31 2.129 -5.581 -5.581 237 2HB LYS 31 HB2 LYS 31 3.756 -5.161 -5.161 238 1HG LYS 31 HG1 LYS 31 2.442 -6.542 -6.542 239 2HG LYS 31 HG2 LYS 31 3.977 -7.263 -7.263 240 1HD LYS 31 HD1 LYS 31 2.925 -8.851 -8.851 241 2HD LYS 31 HD2 LYS 31 1.424 -7.927 -7.927 242 1HE LYS 31 HE1 LYS 31 1.699 -8.374 -8.374 243 2HE LYS 31 HE2 LYS 31 2.349 -9.864 -9.864 244 1HZ LYS 31 HZ3 LYS 31 -0.013 -9.038 -9.038 245 2HZ LYS 31 HZ1 LYS 31 -0.300 -9.222 -9.222 246 3HZ LYS 31 HZ2 LYS 31 0.331 -10.517 -10.517 247 H LEU 32 HN LEU 32 2.881 -5.396 -5.396 248 HA LEU 32 HA LEU 32 4.549 -3.170 -3.170 249 1HB LEU 32 HB1 LEU 32 2.631 -3.613 -3.613 250 2HB LEU 32 HB2 LEU 32 3.618 -4.806 -4.806 251 HG LEU 32 HG LEU 32 5.319 -2.968 -2.968 252 1HD1 LEU 32 HD13 LEU 32 3.091 -1.402 -1.402 253 2HD1 LEU 32 HD11 LEU 32 4.162 -0.631 -0.631 254 3HD1 LEU 32 HD12 LEU 32 4.825 -1.319 -1.319 255 1HD2 LEU 32 HD21 LEU 32 3.573 -3.721 -3.721 256 2HD2 LEU 32 HD22 LEU 32 4.128 -2.061 -2.061 257 3HD2 LEU 32 HD23 LEU 32 2.569 -2.376 -2.376 258 H LYS 33 HN LYS 33 5.135 -5.994 -5.994 259 HA LYS 33 HA LYS 33 7.816 -5.333 -5.333 260 1HB LYS 33 HB1 LYS 33 6.412 -7.060 -7.060 261 2HB LYS 33 HB2 LYS 33 6.686 -8.139 -8.139 262 1HG LYS 33 HG1 LYS 33 9.233 -7.465 -7.465 263 2HG LYS 33 HG2 LYS 33 8.592 -7.207 -7.207 264 1HD LYS 33 HD1 LYS 33 7.529 -9.665 -9.665 265 2HD LYS 33 HD2 LYS 33 9.283 -9.678 -9.678 266 1HE LYS 33 HE1 LYS 33 8.968 -10.519 -10.519 267 2HE LYS 33 HE2 LYS 33 9.310 -8.812 -8.812 268 1HZ LYS 33 HZ2 LYS 33 6.563 -9.887 -9.887 269 2HZ LYS 33 HZ3 LYS 33 7.340 -9.724 -9.724 270 3HZ LYS 33 HZ1 LYS 33 7.025 -8.350 -8.350 271 H ALA 34 HN ALA 34 6.457 -7.102 -7.102 272 HA ALA 34 HA ALA 34 8.765 -8.312 -8.312 273 1HB ALA 34 HB3 ALA 34 6.230 -7.268 -7.268 274 2HB ALA 34 HB1 ALA 34 7.553 -7.529 -7.529 275 3HB ALA 34 HB2 ALA 34 6.959 -8.866 -8.866 276 H GLU 35 HN GLU 35 7.749 -4.928 -4.928 277 HA GLU 35 HA GLU 35 9.847 -4.156 -4.156 278 1HB GLU 35 HB1 GLU 35 7.591 -2.914 -2.914 279 2HB GLU 35 HB2 GLU 35 9.015 -1.928 -1.928 280 1HG GLU 35 HG1 GLU 35 9.519 -1.716 -1.716 281 2HG GLU 35 HG2 GLU 35 8.344 -2.959 -2.959 282 H ILE 36 HN ILE 36 9.459 -4.031 -4.031 283 HA ILE 36 HA ILE 36 11.780 -2.580 -2.580 284 HB ILE 36 HB ILE 36 10.547 -4.929 -4.929 285 1HG1 ILE 36 HG11 ILE 36 10.229 -2.018 -2.018 286 2HG1 ILE 36 HG12 ILE 36 9.215 -2.737 -2.737 287 1HG2 ILE 36 HG22 ILE 36 12.888 -3.248 -3.248 288 2HG2 ILE 36 HG23 ILE 36 11.709 -3.218 -3.218 289 3HG2 ILE 36 HG21 ILE 36 12.389 -4.753 -4.753 290 1HD1 ILE 36 HD13 ILE 36 9.049 -4.622 -4.622 291 2HD1 ILE 36 HD11 ILE 36 9.173 -3.138 -3.138 292 3HD1 ILE 36 HD12 ILE 36 7.876 -3.326 -3.326 293 H GLN 37 HN GLN 37 11.492 -5.789 -5.789 294 HA GLN 37 HA GLN 37 14.192 -6.569 -6.569 295 1HB GLN 37 HB1 GLN 37 12.025 -8.060 -8.060 296 2HB GLN 37 HB2 GLN 37 12.708 -8.059 -8.059 297 1HG GLN 37 HG1 GLN 37 14.950 -8.578 -8.578 298 2HG GLN 37 HG2 GLN 37 13.777 -9.259 -9.259 299 1HE2 GLN 37 HE22 GLN 37 13.304 -12.139 -12.139 300 2HE2 GLN 37 HE21 GLN 37 13.147 -11.379 -11.379 301 H LYS 38 HN LYS 38 14.185 -4.166 -4.166 302 HA LYS 38 HA LYS 38 16.212 -4.543 -4.543 303 1HB LYS 38 HB1 LYS 38 13.619 -5.359 -5.359 304 2HB LYS 38 HB2 LYS 38 14.303 -4.046 -4.046 305 1HG LYS 38 HG1 LYS 38 16.015 -5.341 -5.341 306 2HG LYS 38 HG2 LYS 38 16.215 -6.172 -6.172 307 1HD LYS 38 HD1 LYS 38 15.096 -7.936 -7.936 308 2HD LYS 38 HD2 LYS 38 13.670 -6.916 -6.916 309 1HE LYS 38 HE1 LYS 38 15.914 -6.947 -6.947 310 2HE LYS 38 HE2 LYS 38 14.548 -8.058 -8.058 311 1HZ LYS 38 HZ2 LYS 38 14.075 -5.171 -5.171 312 2HZ LYS 38 HZ3 LYS 38 14.436 -5.800 -5.800 313 3HZ LYS 38 HZ1 LYS 38 13.071 -6.353 -6.353 314 1HN NH2 39 1HN NH2 39 13.703 -1.617 -1.617 315 2HN NH2 39 2HN NH2 39 13.201 -2.308 -2.308 Start of MODEL 2 1 1H2 SIN 0 1H2 SIN 0 14.906 0.258 0.258 2 2H2 SIN 0 2H2 SIN 0 14.322 0.828 0.828 3 1H3 SIN 0 1H3 SIN 0 12.632 1.379 1.379 4 2H3 SIN 0 2H3 SIN 0 13.445 2.887 2.887 5 H ASP 1 HN ASP 1 13.051 0.511 0.511 6 HA ASP 1 HA ASP 1 12.260 1.407 1.407 7 1HB ASP 1 HB1 ASP 1 14.797 2.020 2.020 8 2HB ASP 1 HB2 ASP 1 14.248 3.652 3.652 9 H TRP 2 HN TRP 2 13.245 4.274 4.274 10 HA TRP 2 HA TRP 2 10.971 5.795 5.795 11 1HB TRP 2 HB1 TRP 2 11.614 7.328 7.328 12 2HB TRP 2 HB2 TRP 2 13.110 6.660 6.660 13 HD1 TRP 2 HD1 TRP 2 14.593 5.371 5.371 14 HE1 TRP 2 HE1 TRP 2 14.486 4.604 4.604 15 HE3 TRP 2 HE3 TRP 2 9.770 6.510 6.510 16 HZ2 TRP 2 HZ2 TRP 2 12.505 4.495 4.495 17 HZ3 TRP 2 HZ3 TRP 2 8.776 6.057 6.057 18 HH2 TRP 2 HH2 TRP 2 10.134 5.059 5.059 19 H LEU 3 HN LEU 3 11.493 3.365 3.365 20 HA LEU 3 HA LEU 3 9.330 4.031 4.031 21 1HB LEU 3 HB1 LEU 3 9.985 2.219 2.219 22 2HB LEU 3 HB2 LEU 3 11.307 2.127 2.127 23 HG LEU 3 HG LEU 3 10.321 -0.049 -0.049 24 1HD1 LEU 3 HD12 LEU 3 10.431 1.450 1.450 25 2HD1 LEU 3 HD13 LEU 3 8.970 0.466 0.466 26 3HD1 LEU 3 HD11 LEU 3 10.535 -0.301 -0.301 27 1HD2 LEU 3 HD23 LEU 3 7.937 1.402 1.402 28 2HD2 LEU 3 HD21 LEU 3 8.138 -0.350 -0.350 29 3HD2 LEU 3 HD22 LEU 3 7.673 0.469 0.469 30 H LYS 4 HN LYS 4 9.344 2.625 2.625 31 HA LYS 4 HA LYS 4 6.844 1.264 1.264 32 1HB LYS 4 HB1 LYS 4 8.674 2.200 2.200 33 2HB LYS 4 HB2 LYS 4 7.059 2.751 2.751 34 1HG LYS 4 HG1 LYS 4 6.385 0.650 0.650 35 2HG LYS 4 HG2 LYS 4 7.077 -0.009 -0.009 36 1HD LYS 4 HD1 LYS 4 8.314 -1.029 -1.029 37 2HD LYS 4 HD2 LYS 4 9.361 0.257 0.257 38 1HE LYS 4 HE1 LYS 4 7.653 1.390 1.390 39 2HE LYS 4 HE2 LYS 4 8.324 -0.100 -0.100 40 1HZ LYS 4 HZ3 LYS 4 10.336 1.283 1.283 41 2HZ LYS 4 HZ1 LYS 4 9.596 2.356 2.356 42 3HZ LYS 4 HZ2 LYS 4 10.263 0.901 0.901 43 H ALA 5 HN ALA 5 7.736 4.635 4.635 44 HA ALA 5 HA ALA 5 5.076 5.687 5.687 45 1HB ALA 5 HB2 ALA 5 7.724 6.840 6.840 46 2HB ALA 5 HB3 ALA 5 6.260 7.822 7.822 47 3HB ALA 5 HB1 ALA 5 6.874 7.121 7.121 48 H ARG 6 HN ARG 6 7.087 4.855 4.855 49 HA ARG 6 HA ARG 6 5.600 6.098 6.098 50 1HB ARG 6 HB1 ARG 6 7.874 4.618 4.618 51 2HB ARG 6 HB2 ARG 6 6.764 3.408 3.408 52 1HG ARG 6 HG1 ARG 6 8.053 4.841 4.841 53 2HG ARG 6 HG2 ARG 6 6.320 4.643 4.643 54 1HD ARG 6 HD1 ARG 6 7.124 6.950 6.950 55 2HD ARG 6 HD2 ARG 6 7.573 7.052 7.052 56 HE ARG 6 HE ARG 6 4.748 6.517 6.517 57 1HH1 ARG 6 HH21 ARG 6 5.618 6.559 6.559 58 2HH1 ARG 6 HH22 ARG 6 5.175 8.168 8.168 59 1HH2 ARG 6 HH11 ARG 6 4.837 9.302 9.302 60 2HH2 ARG 6 HH12 ARG 6 4.734 9.722 9.722 61 H VAL 7 HN VAL 7 5.208 2.999 2.999 62 HA VAL 7 HA VAL 7 3.058 2.092 2.092 63 HB VAL 7 HB VAL 7 3.599 1.117 1.117 64 1HG1 VAL 7 HG13 VAL 7 2.182 0.168 0.168 65 2HG1 VAL 7 HG11 VAL 7 3.159 -1.049 -1.049 66 3HG1 VAL 7 HG12 VAL 7 1.885 -0.203 -0.203 67 1HG2 VAL 7 HG23 VAL 7 5.145 0.532 0.532 68 2HG2 VAL 7 HG21 VAL 7 5.779 1.222 1.222 69 3HG2 VAL 7 HG22 VAL 7 5.246 -0.458 -0.458 70 H GLU 8 HN GLU 8 3.230 3.508 3.508 71 HA GLU 8 HA GLU 8 0.524 3.422 3.422 72 1HB GLU 8 HB1 GLU 8 2.769 4.603 4.603 73 2HB GLU 8 HB2 GLU 8 1.814 6.008 6.008 74 1HG GLU 8 HG1 GLU 8 0.391 3.791 3.791 75 2HG GLU 8 HG2 GLU 8 1.472 4.796 4.796 76 H GLN 9 HN GLN 9 2.176 5.898 5.898 77 HA GLN 9 HA GLN 9 -0.086 7.557 7.557 78 1HB GLN 9 HB1 GLN 9 2.363 7.014 7.014 79 2HB GLN 9 HB2 GLN 9 1.165 8.240 8.240 80 1HG GLN 9 HG1 GLN 9 2.738 8.111 8.111 81 2HG GLN 9 HG2 GLN 9 3.051 9.224 9.224 82 1HE2 GLN 9 HE22 GLN 9 -0.553 10.427 10.427 83 2HE2 GLN 9 HE21 GLN 9 -0.053 9.329 9.329 84 H GLU 10 HN GLU 10 1.256 5.022 5.022 85 HA GLU 10 HA GLU 10 -0.659 5.031 5.031 86 1HB GLU 10 HB1 GLU 10 0.971 2.861 2.861 87 2HB GLU 10 HB2 GLU 10 -0.292 2.402 2.402 88 1HG GLU 10 HG1 GLU 10 1.069 4.602 4.602 89 2HG GLU 10 HG2 GLU 10 2.315 3.516 3.516 90 H LEU 11 HN LEU 11 -0.931 3.489 3.489 91 HA LEU 11 HA LEU 11 -3.489 2.289 2.289 92 1HB LEU 11 HB1 LEU 11 -2.154 3.031 3.031 93 2HB LEU 11 HB2 LEU 11 -3.596 2.024 2.024 94 HG LEU 11 HG LEU 11 -1.246 1.252 1.252 95 1HD1 LEU 11 HD11 LEU 11 -0.286 1.857 1.857 96 2HD1 LEU 11 HD12 LEU 11 -1.370 0.673 0.673 97 3HD1 LEU 11 HD13 LEU 11 -0.122 0.147 0.147 98 1HD2 LEU 11 HD23 LEU 11 -3.652 0.144 0.144 99 2HD2 LEU 11 HD21 LEU 11 -2.219 -0.837 -0.837 100 3HD2 LEU 11 HD22 LEU 11 -2.786 -0.597 -0.597 101 H GLN 12 HN GLN 12 -2.501 5.393 5.393 102 HA GLN 12 HA GLN 12 -5.108 6.205 6.205 103 1HB GLN 12 HB1 GLN 12 -2.758 7.269 7.269 104 2HB GLN 12 HB2 GLN 12 -3.073 8.175 8.175 105 1HG GLN 12 HG1 GLN 12 -5.422 8.602 8.602 106 2HG GLN 12 HG2 GLN 12 -4.503 8.275 8.275 107 1HE2 GLN 12 HE22 GLN 12 -3.229 11.549 11.549 108 2HE2 GLN 12 HE21 GLN 12 -3.782 10.208 10.208 109 H ALA 13 HN ALA 13 -3.577 6.164 6.164 110 HA ALA 13 HA ALA 13 -5.435 8.025 8.025 111 1HB ALA 13 HB1 ALA 13 -3.286 6.166 6.166 112 2HB ALA 13 HB2 ALA 13 -4.459 6.749 6.749 113 3HB ALA 13 HB3 ALA 13 -3.468 7.897 7.897 114 H LEU 14 HN LEU 14 -5.024 4.469 4.469 115 HA LEU 14 HA LEU 14 -7.527 4.142 4.142 116 1HB LEU 14 HB1 LEU 14 -5.584 2.257 2.257 117 2HB LEU 14 HB2 LEU 14 -7.131 1.670 1.670 118 HG LEU 14 HG LEU 14 -6.392 3.053 3.053 119 1HD1 LEU 14 HD12 LEU 14 -4.304 3.840 3.840 120 2HD1 LEU 14 HD13 LEU 14 -3.734 2.171 2.171 121 3HD1 LEU 14 HD11 LEU 14 -4.007 3.047 3.047 122 1HD2 LEU 14 HD23 LEU 14 -5.609 0.288 0.288 123 2HD2 LEU 14 HD21 LEU 14 -6.833 0.764 0.764 124 3HD2 LEU 14 HD22 LEU 14 -5.122 0.869 0.869 125 H GLU 15 HN GLU 15 -6.922 4.897 4.897 126 HA GLU 15 HA GLU 15 -9.449 3.551 3.551 127 1HB GLU 15 HB1 GLU 15 -7.327 2.916 2.916 128 2HB GLU 15 HB2 GLU 15 -7.232 4.583 4.583 129 1HG GLU 15 HG1 GLU 15 -9.805 4.018 4.018 130 2HG GLU 15 HG2 GLU 15 -9.097 2.409 2.409 131 H ALA 16 HN ALA 16 -7.933 6.576 6.576 132 HA ALA 16 HA ALA 16 -9.754 8.063 8.063 133 1HB ALA 16 HB2 ALA 16 -7.643 8.972 8.972 134 2HB ALA 16 HB3 ALA 16 -8.586 10.060 10.060 135 3HB ALA 16 HB1 ALA 16 -7.481 8.899 8.899 136 H ARG 17 HN ARG 17 -10.188 6.564 6.564 137 HA ARG 17 HA ARG 17 -12.300 8.503 8.503 138 1HB ARG 17 HB1 ARG 17 -10.027 7.575 7.575 139 2HB ARG 17 HB2 ARG 17 -11.581 7.994 7.994 140 1HG ARG 17 HG1 ARG 17 -10.507 9.927 9.927 141 2HG ARG 17 HG2 ARG 17 -9.619 9.809 9.809 142 1HD ARG 17 HD1 ARG 17 -12.621 10.036 10.036 143 2HD ARG 17 HD2 ARG 17 -11.627 11.481 11.481 144 HE ARG 17 HE ARG 17 -10.521 10.230 10.230 145 1HH1 ARG 17 HH11 ARG 17 -12.491 12.703 12.703 146 2HH1 ARG 17 HH12 ARG 17 -13.573 12.324 12.324 147 1HH2 ARG 17 HH21 ARG 17 -12.434 9.067 9.067 148 2HH2 ARG 17 HH22 ARG 17 -13.539 10.265 10.265 149 H GLY 18 HN GLY 18 -12.043 5.707 5.707 150 1HA GLY 18 HA1 GLY 18 -12.970 3.554 3.554 151 2HA GLY 18 HA2 GLY 18 -14.353 4.508 4.508 152 H THR 19 HN THR 19 -11.484 2.758 2.758 153 HA THR 19 HA THR 19 -12.779 2.415 2.415 154 HB THR 19 HB THR 19 -11.309 4.392 4.392 155 HG1 THR 19 HG1 THR 19 -10.139 2.115 2.115 156 1HG2 THR 19 HG21 THR 19 -9.650 2.999 2.999 157 2HG2 THR 19 HG22 THR 19 -8.795 2.938 2.938 158 3HG2 THR 19 HG23 THR 19 -9.250 4.494 4.494 159 H ASP 20 HN ASP 20 -13.007 0.237 0.237 160 HA ASP 20 HA ASP 20 -12.327 -1.999 -1.999 161 1HB ASP 20 HB1 ASP 20 -11.458 -1.435 -1.435 162 2HB ASP 20 HB2 ASP 20 -9.888 -1.144 -1.144 163 H SER 21 HN SER 21 -11.873 -0.870 -0.870 164 HA SER 21 HA SER 21 -9.442 -2.098 -2.098 165 1HB SER 21 HB1 SER 21 -9.069 0.449 0.449 166 2HB SER 21 HB2 SER 21 -9.373 0.747 0.747 167 HG SER 21 HG SER 21 -7.121 0.160 0.160 168 H ASN 22 HN ASN 22 -9.249 -0.490 -0.490 169 HA ASN 22 HA ASN 22 -10.233 -0.376 -0.376 170 1HB ASN 22 HB1 ASN 22 -12.961 -0.324 -0.324 171 2HB ASN 22 HB2 ASN 22 -12.333 0.616 0.616 172 1HD2 ASN 22 HD22 ASN 22 -12.227 2.202 2.202 173 2HD2 ASN 22 HD21 ASN 22 -13.116 0.811 0.811 174 H ALA 23 HN ALA 23 -10.195 -2.942 -2.942 175 HA ALA 23 HA ALA 23 -11.688 -4.579 -4.579 176 1HB ALA 23 HB1 ALA 23 -12.087 -4.468 -4.468 177 2HB ALA 23 HB2 ALA 23 -12.317 -5.999 -5.999 178 3HB ALA 23 HB3 ALA 23 -13.293 -4.595 -4.595 179 H GLU 24 HN GLU 24 -9.639 -4.783 -4.783 180 HA GLU 24 HA GLU 24 -8.400 -7.243 -7.243 181 1HB GLU 24 HB1 GLU 24 -7.866 -5.405 -5.405 182 2HB GLU 24 HB2 GLU 24 -6.902 -6.847 -6.847 183 1HG GLU 24 HG1 GLU 24 -9.895 -6.747 -6.747 184 2HG GLU 24 HG2 GLU 24 -8.673 -7.397 -7.397 185 H LEU 25 HN LEU 25 -8.070 -4.249 -4.249 186 HA LEU 25 HA LEU 25 -5.357 -3.547 -3.547 187 1HB LEU 25 HB1 LEU 25 -7.440 -3.314 -3.314 188 2HB LEU 25 HB2 LEU 25 -5.791 -2.746 -2.746 189 HG LEU 25 HG LEU 25 -7.023 -1.901 -1.901 190 1HD1 LEU 25 HD13 LEU 25 -8.953 -1.737 -1.737 191 2HD1 LEU 25 HD11 LEU 25 -7.972 -0.783 -0.783 192 3HD1 LEU 25 HD12 LEU 25 -8.375 -0.141 -0.141 193 1HD2 LEU 25 HD22 LEU 25 -4.882 -1.170 -1.170 194 2HD2 LEU 25 HD23 LEU 25 -5.379 -0.369 -0.369 195 3HD2 LEU 25 HD21 LEU 25 -6.021 0.175 0.175 196 H ARG 26 HN ARG 26 -6.922 -6.156 -6.156 197 HA ARG 26 HA ARG 26 -4.808 -6.771 -6.771 198 1HB ARG 26 HB1 ARG 26 -6.738 -8.698 -8.698 199 2HB ARG 26 HB2 ARG 26 -5.827 -8.992 -8.992 200 1HG ARG 26 HG1 ARG 26 -7.998 -6.922 -6.922 201 2HG ARG 26 HG2 ARG 26 -8.061 -8.321 -8.321 202 1HD ARG 26 HD1 ARG 26 -7.363 -6.867 -6.867 203 2HD ARG 26 HD2 ARG 26 -5.776 -7.044 -7.044 204 HE ARG 26 HE ARG 26 -7.240 -5.013 -5.013 205 1HH1 ARG 26 HH11 ARG 26 -4.872 -5.641 -5.641 206 2HH1 ARG 26 HH12 ARG 26 -4.826 -4.027 -4.027 207 1HH2 ARG 26 HH21 ARG 26 -7.542 -2.941 -2.941 208 2HH2 ARG 26 HH22 ARG 26 -6.340 -2.500 -2.500 209 H ALA 27 HN ALA 27 -5.429 -7.882 -7.882 210 HA ALA 27 HA ALA 27 -3.238 -9.692 -9.692 211 1HB ALA 27 HB1 ALA 27 -5.229 -9.222 -9.222 212 2HB ALA 27 HB2 ALA 27 -4.092 -8.085 -8.085 213 3HB ALA 27 HB3 ALA 27 -3.683 -9.797 -9.797 214 H MET 28 HN MET 28 -3.457 -6.286 -6.286 215 HA MET 28 HA MET 28 -0.745 -6.027 -6.027 216 1HB MET 28 HB1 MET 28 -2.512 -4.354 -4.354 217 2HB MET 28 HB2 MET 28 -2.535 -3.888 -3.888 218 1HG MET 28 HG1 MET 28 -0.664 -2.634 -2.634 219 2HG MET 28 HG2 MET 28 0.169 -3.907 -3.907 220 1HE MET 28 HE2 MET 28 -0.144 -4.574 -4.574 221 2HE MET 28 HE3 MET 28 -1.646 -4.210 -4.210 222 3HE MET 28 HE1 MET 28 -0.133 -3.453 -3.453 223 H GLU 29 HN GLU 29 -2.125 -6.286 -6.286 224 HA GLU 29 HA GLU 29 -0.084 -4.870 -4.870 225 1HB GLU 29 HB1 GLU 29 -2.217 -5.392 -5.392 226 2HB GLU 29 HB2 GLU 29 -1.936 -7.120 -7.120 227 1HG GLU 29 HG1 GLU 29 0.356 -6.301 -6.301 228 2HG GLU 29 HG2 GLU 29 -0.885 -5.294 -5.294 229 H ALA 30 HN ALA 30 -0.542 -8.346 -8.346 230 HA ALA 30 HA ALA 30 1.831 -9.257 -9.257 231 1HB ALA 30 HB1 ALA 30 -0.232 -10.365 -10.365 232 2HB ALA 30 HB2 ALA 30 1.272 -10.751 -10.751 233 3HB ALA 30 HB3 ALA 30 1.047 -11.237 -11.237 234 H LYS 31 HN LYS 31 1.262 -8.215 -8.215 235 HA LYS 31 HA LYS 31 3.904 -8.685 -8.685 236 1HB LYS 31 HB1 LYS 31 1.594 -7.013 -7.013 237 2HB LYS 31 HB2 LYS 31 3.175 -6.619 -6.619 238 1HG LYS 31 HG1 LYS 31 3.393 -9.126 -9.126 239 2HG LYS 31 HG2 LYS 31 1.667 -9.234 -9.234 240 1HD LYS 31 HD1 LYS 31 1.114 -8.265 -8.265 241 2HD LYS 31 HD2 LYS 31 2.337 -7.008 -7.008 242 1HE LYS 31 HE1 LYS 31 3.660 -8.071 -8.071 243 2HE LYS 31 HE2 LYS 31 3.669 -9.503 -9.503 244 1HZ LYS 31 HZ2 LYS 31 1.372 -9.932 -9.932 245 2HZ LYS 31 HZ3 LYS 31 1.852 -8.837 -8.837 246 3HZ LYS 31 HZ1 LYS 31 2.744 -10.256 -10.256 247 H LEU 32 HN LEU 32 2.635 -6.245 -6.245 248 HA LEU 32 HA LEU 32 4.216 -4.014 -4.014 249 1HB LEU 32 HB1 LEU 32 2.668 -4.068 -4.068 250 2HB LEU 32 HB2 LEU 32 3.532 -5.406 -5.406 251 HG LEU 32 HG LEU 32 5.547 -3.886 -3.886 252 1HD1 LEU 32 HD13 LEU 32 4.082 -2.298 -2.298 253 2HD1 LEU 32 HD11 LEU 32 3.907 -1.465 -1.465 254 3HD1 LEU 32 HD12 LEU 32 5.514 -1.785 -1.785 255 1HD2 LEU 32 HD23 LEU 32 4.007 -4.278 -4.278 256 2HD2 LEU 32 HD21 LEU 32 4.672 -2.645 -2.645 257 3HD2 LEU 32 HD22 LEU 32 3.021 -2.917 -2.917 258 H LYS 33 HN LYS 33 5.270 -6.548 -6.548 259 HA LYS 33 HA LYS 33 7.978 -5.715 -5.715 260 1HB LYS 33 HB1 LYS 33 6.524 -8.229 -8.229 261 2HB LYS 33 HB2 LYS 33 8.285 -8.289 -8.289 262 1HG LYS 33 HG1 LYS 33 8.410 -6.360 -6.360 263 2HG LYS 33 HG2 LYS 33 6.651 -6.369 -6.369 264 1HD LYS 33 HD1 LYS 33 6.884 -8.826 -8.826 265 2HD LYS 33 HD2 LYS 33 8.604 -8.487 -8.487 266 1HE LYS 33 HE1 LYS 33 8.263 -7.184 -7.184 267 2HE LYS 33 HE2 LYS 33 6.746 -6.529 -6.529 268 1HZ LYS 33 HZ1 LYS 33 5.702 -8.681 -8.681 269 2HZ LYS 33 HZ2 LYS 33 7.158 -9.233 -9.233 270 3HZ LYS 33 HZ3 LYS 33 6.316 -7.945 -7.945 271 H ALA 34 HN ALA 34 6.250 -7.709 -7.709 272 HA ALA 34 HA ALA 34 8.368 -9.106 -9.106 273 1HB ALA 34 HB1 ALA 34 5.876 -9.229 -9.229 274 2HB ALA 34 HB2 ALA 34 6.125 -7.796 -7.796 275 3HB ALA 34 HB3 ALA 34 6.974 -9.295 -9.295 276 H GLU 35 HN GLU 35 7.437 -5.712 -5.712 277 HA GLU 35 HA GLU 35 9.290 -5.215 -5.215 278 1HB GLU 35 HB1 GLU 35 7.831 -3.327 -3.327 279 2HB GLU 35 HB2 GLU 35 8.771 -2.815 -2.815 280 1HG GLU 35 HG1 GLU 35 7.138 -3.431 -3.431 281 2HG GLU 35 HG2 GLU 35 6.826 -4.940 -4.940 282 H ILE 36 HN ILE 36 9.314 -4.675 -4.675 283 HA ILE 36 HA ILE 36 11.695 -3.218 -3.218 284 HB ILE 36 HB ILE 36 10.877 -5.490 -5.490 285 1HG1 ILE 36 HG11 ILE 36 8.907 -4.163 -4.163 286 2HG1 ILE 36 HG12 ILE 36 9.694 -3.543 -3.543 287 1HG2 ILE 36 HG22 ILE 36 12.943 -3.459 -3.459 288 2HG2 ILE 36 HG23 ILE 36 11.826 -3.194 -3.194 289 3HG2 ILE 36 HG21 ILE 36 12.643 -4.747 -4.747 290 1HD1 ILE 36 HD12 ILE 36 10.765 -1.768 -1.768 291 2HD1 ILE 36 HD13 ILE 36 9.791 -2.337 -2.337 292 3HD1 ILE 36 HD11 ILE 36 9.006 -1.654 -1.654 293 H GLN 37 HN GLN 37 11.287 -6.725 -6.725 294 HA GLN 37 HA GLN 37 13.961 -7.529 -7.529 295 1HB GLN 37 HB1 GLN 37 11.666 -8.811 -8.811 296 2HB GLN 37 HB2 GLN 37 12.545 -8.821 -8.821 297 1HG GLN 37 HG1 GLN 37 13.474 -9.912 -9.912 298 2HG GLN 37 HG2 GLN 37 13.178 -10.819 -10.819 299 1HE2 GLN 37 HE21 GLN 37 15.561 -9.044 -9.044 300 2HE2 GLN 37 HE22 GLN 37 16.770 -9.053 -9.053 301 H LYS 38 HN LYS 38 12.366 -6.371 -6.371 302 HA LYS 38 HA LYS 38 14.700 -6.583 -6.583 303 1HB LYS 38 HB1 LYS 38 11.997 -5.506 -5.506 304 2HB LYS 38 HB2 LYS 38 13.185 -4.508 -4.508 305 1HG LYS 38 HG1 LYS 38 12.619 -6.101 -6.101 306 2HG LYS 38 HG2 LYS 38 14.076 -6.793 -6.793 307 1HD LYS 38 HD1 LYS 38 12.739 -8.251 -8.251 308 2HD LYS 38 HD2 LYS 38 11.251 -7.483 -7.483 309 1HE LYS 38 HE1 LYS 38 11.192 -8.761 -8.761 310 2HE LYS 38 HE2 LYS 38 12.881 -8.413 -8.413 311 1HZ LYS 38 HZ1 LYS 38 12.406 -10.189 -10.189 312 2HZ LYS 38 HZ2 LYS 38 12.006 -10.813 -10.813 313 3HZ LYS 38 HZ3 LYS 38 13.585 -10.268 -10.268 314 1HN NH2 39 1HN NH2 39 14.190 -2.703 -2.703 315 2HN NH2 39 2HN NH2 39 13.739 -3.744 -3.744 Start of MODEL 3 1 1H2 SIN 0 1H2 SIN 0 -17.594 0.516 0.516 2 2H2 SIN 0 2H2 SIN 0 -16.593 0.516 0.516 3 1H3 SIN 0 1H3 SIN 0 -15.340 0.986 0.986 4 2H3 SIN 0 2H3 SIN 0 -16.139 2.313 2.313 5 H ASP 1 HN ASP 1 -13.493 2.768 2.768 6 HA ASP 1 HA ASP 1 -11.969 2.248 2.248 7 1HB ASP 1 HB1 ASP 1 -14.208 2.917 2.917 8 2HB ASP 1 HB2 ASP 1 -13.849 4.553 4.553 9 H TRP 2 HN TRP 2 -13.336 5.359 5.359 10 HA TRP 2 HA TRP 2 -10.915 6.737 6.737 11 1HB TRP 2 HB1 TRP 2 -11.929 8.342 8.342 12 2HB TRP 2 HB2 TRP 2 -13.207 7.720 7.720 13 HD1 TRP 2 HD1 TRP 2 -14.797 5.838 5.838 14 HE1 TRP 2 HE1 TRP 2 -15.589 5.469 5.469 15 HE3 TRP 2 HE3 TRP 2 -11.252 8.523 8.523 16 HZ2 TRP 2 HZ2 TRP 2 -14.780 6.234 6.234 17 HZ3 TRP 2 HZ3 TRP 2 -11.273 8.701 8.701 18 HH2 TRP 2 HH2 TRP 2 -13.032 7.554 7.554 19 H LEU 3 HN LEU 3 -12.089 4.327 4.327 20 HA LEU 3 HA LEU 3 -10.543 4.919 4.919 21 1HB LEU 3 HB1 LEU 3 -11.986 2.655 2.655 22 2HB LEU 3 HB2 LEU 3 -10.459 2.111 2.111 23 HG LEU 3 HG LEU 3 -12.247 2.159 2.159 24 1HD1 LEU 3 HD13 LEU 3 -9.692 3.272 3.272 25 2HD1 LEU 3 HD11 LEU 3 -10.746 4.429 4.429 26 3HD1 LEU 3 HD12 LEU 3 -10.713 2.747 2.747 27 1HD2 LEU 3 HD21 LEU 3 -12.890 4.598 4.598 28 2HD2 LEU 3 HD22 LEU 3 -13.751 3.831 3.831 29 3HD2 LEU 3 HD23 LEU 3 -12.467 4.994 4.994 30 H LYS 4 HN LYS 4 -9.677 3.045 3.045 31 HA LYS 4 HA LYS 4 -7.165 2.102 2.102 32 1HB LYS 4 HB1 LYS 4 -8.388 3.229 3.229 33 2HB LYS 4 HB2 LYS 4 -6.631 3.071 3.071 34 1HG LYS 4 HG1 LYS 4 -7.047 0.670 0.670 35 2HG LYS 4 HG2 LYS 4 -8.715 0.914 0.914 36 1HD LYS 4 HD1 LYS 4 -8.053 0.306 0.306 37 2HD LYS 4 HD2 LYS 4 -7.151 1.819 1.819 38 1HE LYS 4 HE1 LYS 4 -5.213 0.673 0.673 39 2HE LYS 4 HE2 LYS 4 -6.119 -0.840 -0.840 40 1HZ LYS 4 HZ2 LYS 4 -5.818 0.686 0.686 41 2HZ LYS 4 HZ3 LYS 4 -4.495 -0.218 -0.218 42 3HZ LYS 4 HZ1 LYS 4 -5.968 -0.990 -0.990 43 H ALA 5 HN ALA 5 -8.063 5.455 5.455 44 HA ALA 5 HA ALA 5 -5.365 6.496 6.496 45 1HB ALA 5 HB3 ALA 5 -7.834 7.531 7.531 46 2HB ALA 5 HB1 ALA 5 -7.521 8.281 8.281 47 3HB ALA 5 HB2 ALA 5 -6.379 8.500 8.500 48 H ARG 6 HN ARG 6 -7.967 6.292 6.292 49 HA ARG 6 HA ARG 6 -6.632 7.484 7.484 50 1HB ARG 6 HB1 ARG 6 -8.578 5.161 5.161 51 2HB ARG 6 HB2 ARG 6 -8.036 5.919 5.919 52 1HG ARG 6 HG1 ARG 6 -9.039 7.766 7.766 53 2HG ARG 6 HG2 ARG 6 -10.243 6.717 6.717 54 1HD ARG 6 HD1 ARG 6 -10.296 8.374 8.374 55 2HD ARG 6 HD2 ARG 6 -8.884 7.526 7.526 56 HE ARG 6 HE ARG 6 -8.041 9.419 9.419 57 1HH1 ARG 6 HH21 ARG 6 -7.874 8.759 8.759 58 2HH1 ARG 6 HH22 ARG 6 -7.798 10.403 10.403 59 1HH2 ARG 6 HH11 ARG 6 -8.578 11.738 11.738 60 2HH2 ARG 6 HH12 ARG 6 -8.202 12.088 12.088 61 H VAL 7 HN VAL 7 -6.562 4.091 4.091 62 HA VAL 7 HA VAL 7 -4.751 3.216 3.216 63 HB VAL 7 HB VAL 7 -5.040 1.867 1.867 64 1HG1 VAL 7 HG13 VAL 7 -3.607 0.993 0.993 65 2HG1 VAL 7 HG11 VAL 7 -5.118 0.727 0.727 66 3HG1 VAL 7 HG12 VAL 7 -4.806 -0.132 -0.132 67 1HG2 VAL 7 HG21 VAL 7 -7.178 2.502 2.502 68 2HG2 VAL 7 HG22 VAL 7 -7.301 2.116 2.116 69 3HG2 VAL 7 HG23 VAL 7 -7.113 0.822 0.822 70 H GLU 8 HN GLU 8 -4.364 4.591 4.591 71 HA GLU 8 HA GLU 8 -1.589 3.866 3.866 72 1HB GLU 8 HB1 GLU 8 -3.540 5.128 5.128 73 2HB GLU 8 HB2 GLU 8 -2.319 6.372 6.372 74 1HG GLU 8 HG1 GLU 8 -1.341 5.338 5.338 75 2HG GLU 8 HG2 GLU 8 -0.698 4.289 4.289 76 H GLN 9 HN GLN 9 -3.262 6.457 6.457 77 HA GLN 9 HA GLN 9 -0.989 8.193 8.193 78 1HB GLN 9 HB1 GLN 9 -3.739 8.075 8.075 79 2HB GLN 9 HB2 GLN 9 -2.631 8.627 8.627 80 1HG GLN 9 HG1 GLN 9 -1.725 10.006 10.006 81 2HG GLN 9 HG2 GLN 9 -3.465 9.961 9.961 82 1HE2 GLN 9 HE22 GLN 9 -3.860 11.472 11.472 83 2HE2 GLN 9 HE21 GLN 9 -4.211 9.929 9.929 84 H GLU 10 HN GLU 10 -2.515 5.854 5.854 85 HA GLU 10 HA GLU 10 -0.591 6.101 6.101 86 1HB GLU 10 HB1 GLU 10 -2.165 3.627 3.627 87 2HB GLU 10 HB2 GLU 10 -1.428 3.947 3.947 88 1HG GLU 10 HG1 GLU 10 -3.665 5.524 5.524 89 2HG GLU 10 HG2 GLU 10 -3.799 4.493 4.493 90 H LEU 11 HN LEU 11 -0.732 3.825 3.825 91 HA LEU 11 HA LEU 11 1.640 2.395 2.395 92 1HB LEU 11 HB1 LEU 11 0.417 3.016 3.016 93 2HB LEU 11 HB2 LEU 11 1.683 1.820 1.820 94 HG LEU 11 HG LEU 11 -0.961 1.761 1.761 95 1HD1 LEU 11 HD11 LEU 11 -0.218 0.789 0.789 96 2HD1 LEU 11 HD12 LEU 11 -1.245 -0.246 -0.246 97 3HD1 LEU 11 HD13 LEU 11 -1.766 1.391 1.391 98 1HD2 LEU 11 HD21 LEU 11 1.077 0.521 0.521 99 2HD2 LEU 11 HD22 LEU 11 -0.322 -0.496 -0.496 100 3HD2 LEU 11 HD23 LEU 11 1.028 -0.445 -0.445 101 H GLN 12 HN GLN 12 1.148 5.566 5.566 102 HA GLN 12 HA GLN 12 3.707 5.893 5.893 103 1HB GLN 12 HB1 GLN 12 1.406 7.476 7.476 104 2HB GLN 12 HB2 GLN 12 2.746 8.361 8.361 105 1HG GLN 12 HG1 GLN 12 3.553 7.218 7.218 106 2HG GLN 12 HG2 GLN 12 2.106 8.205 8.205 107 1HE2 GLN 12 HE22 GLN 12 5.515 10.032 10.032 108 2HE2 GLN 12 HE21 GLN 12 5.274 8.381 8.381 109 H ALA 13 HN ALA 13 2.568 6.463 6.463 110 HA ALA 13 HA ALA 13 5.038 7.644 7.644 111 1HB ALA 13 HB3 ALA 13 2.730 6.325 6.325 112 2HB ALA 13 HB1 ALA 13 4.095 7.063 7.063 113 3HB ALA 13 HB2 ALA 13 3.042 8.052 8.052 114 H LEU 14 HN LEU 14 4.006 4.381 4.381 115 HA LEU 14 HA LEU 14 5.916 3.127 3.127 116 1HB LEU 14 HB1 LEU 14 3.723 2.179 2.179 117 2HB LEU 14 HB2 LEU 14 4.880 1.710 1.710 118 HG LEU 14 HG LEU 14 5.118 1.024 1.024 119 1HD1 LEU 14 HD11 LEU 14 4.144 -0.519 -0.519 120 2HD1 LEU 14 HD12 LEU 14 4.759 -1.337 -1.337 121 3HD1 LEU 14 HD13 LEU 14 3.340 -0.297 -0.297 122 1HD2 LEU 14 HD22 LEU 14 6.895 0.780 0.780 123 2HD2 LEU 14 HD23 LEU 14 7.304 0.842 0.842 124 3HD2 LEU 14 HD21 LEU 14 6.760 -0.672 -0.672 125 H GLU 15 HN GLU 15 5.782 3.246 3.246 126 HA GLU 15 HA GLU 15 8.602 2.517 2.517 127 1HB GLU 15 HB1 GLU 15 8.287 2.615 2.615 128 2HB GLU 15 HB2 GLU 15 6.803 1.933 1.933 129 1HG GLU 15 HG1 GLU 15 5.818 4.248 4.248 130 2HG GLU 15 HG2 GLU 15 7.267 4.806 4.806 131 H ALA 16 HN ALA 16 7.046 5.379 5.379 132 HA ALA 16 HA ALA 16 8.659 7.245 7.245 133 1HB ALA 16 HB3 ALA 16 6.756 7.398 7.398 134 2HB ALA 16 HB1 ALA 16 7.900 8.728 8.728 135 3HB ALA 16 HB2 ALA 16 6.792 8.331 8.331 136 H ARG 17 HN ARG 17 8.848 5.970 5.970 137 HA ARG 17 HA ARG 17 11.419 7.351 7.351 138 1HB ARG 17 HB1 ARG 17 9.370 6.337 6.337 139 2HB ARG 17 HB2 ARG 17 10.833 5.421 5.421 140 1HG ARG 17 HG1 ARG 17 12.010 7.318 7.318 141 2HG ARG 17 HG2 ARG 17 11.009 8.404 8.404 142 1HD ARG 17 HD1 ARG 17 9.504 6.942 6.942 143 2HD ARG 17 HD2 ARG 17 10.750 7.999 7.999 144 HE ARG 17 HE ARG 17 9.638 9.789 9.789 145 1HH1 ARG 17 HH11 ARG 17 7.349 8.783 8.783 146 2HH1 ARG 17 HH12 ARG 17 6.115 8.827 8.827 147 1HH2 ARG 17 HH21 ARG 17 8.347 9.131 9.131 148 2HH2 ARG 17 HH22 ARG 17 6.680 9.025 9.025 149 H GLY 18 HN GLY 18 11.471 5.495 5.495 150 1HA GLY 18 HA1 GLY 18 12.597 3.566 3.566 151 2HA GLY 18 HA2 GLY 18 13.823 4.078 4.078 152 H THR 19 HN THR 19 13.922 3.021 3.021 153 HA THR 19 HA THR 19 13.578 1.275 1.275 154 HB THR 19 HB THR 19 10.830 0.957 0.957 155 HG1 THR 19 HG1 THR 19 10.433 2.893 2.893 156 1HG2 THR 19 HG21 THR 19 12.239 0.049 0.049 157 2HG2 THR 19 HG22 THR 19 10.647 0.740 0.740 158 3HG2 THR 19 HG23 THR 19 10.815 -0.623 -0.623 159 H ASP 20 HN ASP 20 14.551 0.832 0.832 160 HA ASP 20 HA ASP 20 14.970 -0.957 -0.957 161 1HB ASP 20 HB1 ASP 20 14.582 -2.582 -2.582 162 2HB ASP 20 HB2 ASP 20 15.541 -3.031 -3.031 163 H SER 21 HN SER 21 12.350 -0.159 -0.159 164 HA SER 21 HA SER 21 10.794 -2.683 -2.683 165 1HB SER 21 HB1 SER 21 9.616 0.058 0.058 166 2HB SER 21 HB2 SER 21 8.824 -1.402 -1.402 167 HG SER 21 HG SER 21 9.216 -0.503 -0.503 168 H ASN 22 HN ASN 22 12.771 -1.288 -1.288 169 HA ASN 22 HA ASN 22 10.995 -1.041 -1.041 170 1HB ASN 22 HB1 ASN 22 13.432 0.104 0.104 171 2HB ASN 22 HB2 ASN 22 13.870 -1.083 -1.083 172 1HD2 ASN 22 HD22 ASN 22 11.708 2.220 2.220 173 2HD2 ASN 22 HD21 ASN 22 12.061 1.894 1.894 174 H ALA 23 HN ALA 23 11.569 -3.637 -3.637 175 HA ALA 23 HA ALA 23 12.469 -5.216 -5.216 176 1HB ALA 23 HB3 ALA 23 12.832 -5.720 -5.720 177 2HB ALA 23 HB1 ALA 23 13.057 -6.984 -6.984 178 3HB ALA 23 HB2 ALA 23 14.086 -5.551 -5.551 179 H GLU 24 HN GLU 24 10.262 -5.081 -5.081 180 HA GLU 24 HA GLU 24 8.724 -7.363 -7.363 181 1HB GLU 24 HB1 GLU 24 8.237 -5.472 -5.472 182 2HB GLU 24 HB2 GLU 24 7.290 -6.922 -6.922 183 1HG GLU 24 HG1 GLU 24 10.279 -6.882 -6.882 184 2HG GLU 24 HG2 GLU 24 9.054 -7.324 -7.324 185 H LEU 25 HN LEU 25 8.989 -4.532 -4.532 186 HA LEU 25 HA LEU 25 6.525 -3.187 -3.187 187 1HB LEU 25 HB1 LEU 25 8.407 -3.662 -3.662 188 2HB LEU 25 HB2 LEU 25 7.085 -2.495 -2.495 189 HG LEU 25 HG LEU 25 9.117 -2.438 -2.438 190 1HD1 LEU 25 HD13 LEU 25 9.777 -2.155 -2.155 191 2HD1 LEU 25 HD11 LEU 25 9.718 -0.523 -0.523 192 3HD1 LEU 25 HD12 LEU 25 10.777 -1.732 -1.732 193 1HD2 LEU 25 HD22 LEU 25 6.815 -1.007 -1.007 194 2HD2 LEU 25 HD23 LEU 25 8.108 -0.468 -0.468 195 3HD2 LEU 25 HD21 LEU 25 8.089 0.046 0.046 196 H ARG 26 HN ARG 26 7.345 -6.264 -6.264 197 HA ARG 26 HA ARG 26 4.933 -6.359 -6.359 198 1HB ARG 26 HB1 ARG 26 7.317 -7.660 -7.660 199 2HB ARG 26 HB2 ARG 26 6.331 -8.886 -8.886 200 1HG ARG 26 HG1 ARG 26 6.141 -9.198 -9.198 201 2HG ARG 26 HG2 ARG 26 4.605 -8.569 -8.569 202 1HD ARG 26 HD1 ARG 26 5.388 -7.415 -7.415 203 2HD ARG 26 HD2 ARG 26 5.212 -6.314 -6.314 204 HE ARG 26 HE ARG 26 7.906 -7.450 -7.450 205 1HH1 ARG 26 HH11 ARG 26 7.099 -4.971 -4.971 206 2HH1 ARG 26 HH12 ARG 26 7.683 -3.706 -3.706 207 1HH2 ARG 26 HH21 ARG 26 8.055 -5.763 -5.763 208 2HH2 ARG 26 HH22 ARG 26 8.223 -4.154 -4.154 209 H ALA 27 HN ALA 27 5.947 -7.522 -7.522 210 HA ALA 27 HA ALA 27 3.612 -9.192 -9.192 211 1HB ALA 27 HB1 ALA 27 6.055 -8.725 -8.725 212 2HB ALA 27 HB2 ALA 27 4.755 -8.355 -8.355 213 3HB ALA 27 HB3 ALA 27 4.833 -9.942 -9.942 214 H MET 28 HN MET 28 4.148 -5.838 -5.838 215 HA MET 28 HA MET 28 2.283 -5.146 -5.146 216 1HB MET 28 HB1 MET 28 3.988 -3.555 -3.555 217 2HB MET 28 HB2 MET 28 3.257 -3.534 -3.534 218 1HG MET 28 HG1 MET 28 1.087 -2.950 -2.950 219 2HG MET 28 HG2 MET 28 2.364 -2.229 -2.229 220 1HE MET 28 HE3 MET 28 0.351 -2.465 -2.465 221 2HE MET 28 HE1 MET 28 -0.194 -0.896 -0.896 222 3HE MET 28 HE2 MET 28 0.592 -1.008 -1.008 223 H GLU 29 HN GLU 29 2.004 -5.552 -5.552 224 HA GLU 29 HA GLU 29 -0.654 -4.595 -4.595 225 1HB GLU 29 HB1 GLU 29 0.738 -6.826 -6.826 226 2HB GLU 29 HB2 GLU 29 -0.728 -5.998 -5.998 227 1HG GLU 29 HG1 GLU 29 1.288 -4.052 -4.052 228 2HG GLU 29 HG2 GLU 29 1.955 -5.215 -5.215 229 H ALA 30 HN ALA 30 0.578 -7.719 -7.719 230 HA ALA 30 HA ALA 30 -1.842 -9.192 -9.192 231 1HB ALA 30 HB3 ALA 30 0.578 -9.961 -9.961 232 2HB ALA 30 HB1 ALA 30 0.147 -9.535 -9.535 233 3HB ALA 30 HB2 ALA 30 -0.771 -10.772 -10.772 234 H LYS 31 HN LYS 31 -0.422 -7.746 -7.746 235 HA LYS 31 HA LYS 31 -2.772 -7.990 -7.990 236 1HB LYS 31 HB1 LYS 31 -0.381 -6.159 -6.159 237 2HB LYS 31 HB2 LYS 31 -1.699 -6.059 -6.059 238 1HG LYS 31 HG1 LYS 31 -1.400 -8.497 -8.497 239 2HG LYS 31 HG2 LYS 31 -0.008 -8.503 -8.503 240 1HD LYS 31 HD1 LYS 31 1.276 -7.832 -7.832 241 2HD LYS 31 HD2 LYS 31 0.363 -6.323 -6.323 242 1HE LYS 31 HE1 LYS 31 0.085 -7.191 -7.191 243 2HE LYS 31 HE2 LYS 31 -1.391 -7.691 -7.691 244 1HZ LYS 31 HZ1 LYS 31 -0.192 -9.812 -9.812 245 2HZ LYS 31 HZ2 LYS 31 1.018 -9.321 -9.321 246 3HZ LYS 31 HZ3 LYS 31 -0.569 -9.581 -9.581 247 H LEU 32 HN LEU 32 -1.880 -5.630 -5.630 248 HA LEU 32 HA LEU 32 -3.481 -3.439 -3.439 249 1HB LEU 32 HB1 LEU 32 -1.988 -3.422 -3.422 250 2HB LEU 32 HB2 LEU 32 -3.041 -4.575 -4.575 251 HG LEU 32 HG LEU 32 -4.906 -2.792 -2.792 252 1HD1 LEU 32 HD12 LEU 32 -2.470 -1.469 -1.469 253 2HD1 LEU 32 HD13 LEU 32 -3.263 -0.556 -0.556 254 3HD1 LEU 32 HD11 LEU 32 -4.147 -0.956 -0.956 255 1HD2 LEU 32 HD22 LEU 32 -2.847 -2.985 -2.985 256 2HD2 LEU 32 HD23 LEU 32 -4.606 -2.995 -2.995 257 3HD2 LEU 32 HD21 LEU 32 -3.743 -1.466 -1.466 258 H LYS 33 HN LYS 33 -4.470 -6.231 -6.231 259 HA LYS 33 HA LYS 33 -7.187 -5.511 -5.511 260 1HB LYS 33 HB1 LYS 33 -5.714 -7.581 -7.581 261 2HB LYS 33 HB2 LYS 33 -6.575 -8.397 -8.397 262 1HG LYS 33 HG1 LYS 33 -8.554 -6.883 -6.883 263 2HG LYS 33 HG2 LYS 33 -7.573 -7.449 -7.449 264 1HD LYS 33 HD1 LYS 33 -7.705 -9.772 -9.772 265 2HD LYS 33 HD2 LYS 33 -8.961 -9.104 -9.104 266 1HE LYS 33 HE1 LYS 33 -10.394 -8.654 -8.654 267 2HE LYS 33 HE2 LYS 33 -9.089 -8.874 -8.874 268 1HZ LYS 33 HZ2 LYS 33 -10.069 -11.037 -11.037 269 2HZ LYS 33 HZ3 LYS 33 -10.662 -10.782 -10.782 270 3HZ LYS 33 HZ1 LYS 33 -9.031 -11.182 -11.182 271 H ALA 34 HN ALA 34 -5.486 -7.038 -7.038 272 HA ALA 34 HA ALA 34 -7.830 -7.856 -7.856 273 1HB ALA 34 HB1 ALA 34 -5.327 -8.511 -8.511 274 2HB ALA 34 HB2 ALA 34 -5.252 -7.044 -7.044 275 3HB ALA 34 HB3 ALA 34 -6.363 -8.341 -8.341 276 H GLU 35 HN GLU 35 -6.011 -4.840 -4.840 277 HA GLU 35 HA GLU 35 -7.234 -3.563 -3.563 278 1HB GLU 35 HB1 GLU 35 -5.644 -2.699 -2.699 279 2HB GLU 35 HB2 GLU 35 -6.640 -1.463 -1.463 280 1HG GLU 35 HG1 GLU 35 -5.589 -1.880 -1.880 281 2HG GLU 35 HG2 GLU 35 -4.706 -3.260 -3.260 282 H ILE 36 HN ILE 36 -7.959 -3.369 -3.369 283 HA ILE 36 HA ILE 36 -10.210 -1.678 -1.678 284 HB ILE 36 HB ILE 36 -9.618 -3.920 -3.920 285 1HG1 ILE 36 HG11 ILE 36 -9.513 -1.314 -1.314 286 2HG1 ILE 36 HG12 ILE 36 -8.606 -1.254 -1.254 287 1HG2 ILE 36 HG23 ILE 36 -12.057 -3.354 -3.354 288 2HG2 ILE 36 HG21 ILE 36 -11.650 -1.681 -1.681 289 3HG2 ILE 36 HG22 ILE 36 -11.341 -2.956 -2.956 290 1HD1 ILE 36 HD13 ILE 36 -8.210 -3.512 -3.512 291 2HD1 ILE 36 HD11 ILE 36 -7.346 -1.986 -1.986 292 3HD1 ILE 36 HD12 ILE 36 -7.120 -2.953 -2.953 293 H GLN 37 HN GLN 37 -9.929 -5.166 -5.166 294 HA GLN 37 HA GLN 37 -12.636 -5.907 -5.907 295 1HB GLN 37 HB1 GLN 37 -10.255 -6.865 -6.865 296 2HB GLN 37 HB2 GLN 37 -11.855 -7.548 -7.548 297 1HG GLN 37 HG1 GLN 37 -11.970 -7.902 -7.902 298 2HG GLN 37 HG2 GLN 37 -10.233 -7.591 -7.591 299 1HE2 GLN 37 HE22 GLN 37 -10.025 -10.533 -10.533 300 2HE2 GLN 37 HE21 GLN 37 -9.897 -8.862 -8.862 301 H LYS 38 HN LYS 38 -10.723 -4.867 -4.867 302 HA LYS 38 HA LYS 38 -12.714 -4.800 -4.800 303 1HB LYS 38 HB1 LYS 38 -10.168 -3.903 -3.903 304 2HB LYS 38 HB2 LYS 38 -11.018 -2.359 -2.359 305 1HG LYS 38 HG1 LYS 38 -12.312 -2.990 -2.990 306 2HG LYS 38 HG2 LYS 38 -11.470 -4.539 -4.539 307 1HD LYS 38 HD1 LYS 38 -9.351 -3.438 -3.438 308 2HD LYS 38 HD2 LYS 38 -10.070 -1.852 -1.852 309 1HE LYS 38 HE1 LYS 38 -11.696 -2.895 -2.895 310 2HE LYS 38 HE2 LYS 38 -10.113 -3.534 -3.534 311 1HZ LYS 38 HZ2 LYS 38 -9.509 -1.007 -1.007 312 2HZ LYS 38 HZ3 LYS 38 -11.075 -0.804 -0.804 313 3HZ LYS 38 HZ1 LYS 38 -9.870 -1.533 -1.533 314 1HN NH2 39 1HN NH2 39 -12.432 -1.266 -1.266 315 2HN NH2 39 2HN NH2 39 -13.131 -2.156 -2.156 Start of MODEL 4 1 1H2 SIN 0 1H2 SIN 0 17.205 1.315 1.315 2 2H2 SIN 0 HY2 ASP 1 15.846 0.801 0.801 3 1H3 SIN 0 2H1 SIN 0 14.601 1.807 1.807 4 2H3 SIN 0 2H3 SIN 0 15.969 2.902 2.902 5 H ASP 1 1H3 SIN 0 13.103 1.572 1.572 6 HA ASP 1 HA ASP 1 12.076 2.185 2.185 7 1HB ASP 1 HB1 ASP 1 14.635 3.060 3.060 8 2HB ASP 1 HB2 ASP 1 13.729 4.573 4.573 9 H TRP 2 HN TRP 2 13.349 5.095 5.095 10 HA TRP 2 HA TRP 2 11.196 6.786 6.786 11 1HB TRP 2 HB1 TRP 2 11.875 7.979 7.979 12 2HB TRP 2 HB2 TRP 2 13.333 7.350 7.350 13 HD1 TRP 2 HD1 TRP 2 14.269 5.001 5.001 14 HE1 TRP 2 HE1 TRP 2 14.270 4.112 4.112 15 HE3 TRP 2 HE3 TRP 2 10.656 7.975 7.975 16 HZ2 TRP 2 HZ2 TRP 2 12.887 4.611 4.611 17 HZ3 TRP 2 HZ3 TRP 2 10.009 7.756 7.756 18 HH2 TRP 2 HH2 TRP 2 11.122 6.077 6.077 19 H LEU 3 HN LEU 3 11.451 4.087 4.087 20 HA LEU 3 HA LEU 3 9.272 4.639 4.639 21 1HB LEU 3 HB1 LEU 3 10.605 2.122 2.122 22 2HB LEU 3 HB2 LEU 3 9.110 2.004 2.004 23 HG LEU 3 HG LEU 3 10.643 3.917 3.917 24 1HD1 LEU 3 HD12 LEU 3 12.500 2.837 2.837 25 2HD1 LEU 3 HD13 LEU 3 12.409 1.517 1.517 26 3HD1 LEU 3 HD11 LEU 3 12.833 3.142 3.142 27 1HD2 LEU 3 HD22 LEU 3 10.181 0.959 0.959 28 2HD2 LEU 3 HD23 LEU 3 9.215 2.301 2.301 29 3HD2 LEU 3 HD21 LEU 3 10.855 2.052 2.052 30 H LYS 4 HN LYS 4 9.290 2.965 2.965 31 HA LYS 4 HA LYS 4 6.586 2.206 2.206 32 1HB LYS 4 HB1 LYS 4 8.719 2.502 2.502 33 2HB LYS 4 HB2 LYS 4 7.289 3.274 3.274 34 1HG LYS 4 HG1 LYS 4 5.987 1.197 1.197 35 2HG LYS 4 HG2 LYS 4 7.494 0.436 0.436 36 1HD LYS 4 HD1 LYS 4 8.437 0.872 0.872 37 2HD LYS 4 HD2 LYS 4 6.874 1.522 1.522 38 1HE LYS 4 HE1 LYS 4 5.800 -0.616 -0.616 39 2HE LYS 4 HE2 LYS 4 7.269 -1.277 -1.277 40 1HZ LYS 4 HZ1 LYS 4 7.160 -0.252 -0.252 41 2HZ LYS 4 HZ2 LYS 4 6.855 -1.877 -1.877 42 3HZ LYS 4 HZ3 LYS 4 8.376 -1.192 -1.192 43 H ALA 5 HN ALA 5 8.031 5.380 5.380 44 HA ALA 5 HA ALA 5 5.524 6.613 6.613 45 1HB ALA 5 HB1 ALA 5 8.233 7.695 7.695 46 2HB ALA 5 HB2 ALA 5 6.870 8.753 8.753 47 3HB ALA 5 HB3 ALA 5 7.501 7.672 7.672 48 H ARG 6 HN ARG 6 7.382 6.301 6.301 49 HA ARG 6 HA ARG 6 5.419 7.932 7.932 50 1HB ARG 6 HB1 ARG 6 6.925 7.934 7.934 51 2HB ARG 6 HB2 ARG 6 7.981 7.934 7.934 52 1HG ARG 6 HG1 ARG 6 8.959 6.080 6.080 53 2HG ARG 6 HG2 ARG 6 7.451 5.217 5.217 54 1HD ARG 6 HD1 ARG 6 6.633 6.027 6.027 55 2HD ARG 6 HD2 ARG 6 8.243 6.683 6.683 56 HE ARG 6 HE ARG 6 8.161 3.824 3.824 57 1HH1 ARG 6 HH11 ARG 6 6.926 5.291 5.291 58 2HH1 ARG 6 HH12 ARG 6 8.091 4.701 4.701 59 1HH2 ARG 6 HH21 ARG 6 10.240 3.481 3.481 60 2HH2 ARG 6 HH22 ARG 6 9.966 3.676 3.676 61 H VAL 7 HN VAL 7 5.280 4.906 4.906 62 HA VAL 7 HA VAL 7 4.390 3.603 3.603 63 HB VAL 7 HB VAL 7 4.634 2.666 2.666 64 1HG1 VAL 7 HG11 VAL 7 3.216 1.467 1.467 65 2HG1 VAL 7 HG12 VAL 7 4.135 0.387 0.387 66 3HG1 VAL 7 HG13 VAL 7 2.829 1.364 1.364 67 1HG2 VAL 7 HG21 VAL 7 6.457 2.837 2.837 68 2HG2 VAL 7 HG22 VAL 7 6.636 1.846 1.846 69 3HG2 VAL 7 HG23 VAL 7 5.943 1.150 1.150 70 H GLU 8 HN GLU 8 2.992 4.524 4.524 71 HA GLU 8 HA GLU 8 0.305 3.783 3.783 72 1HB GLU 8 HB1 GLU 8 1.577 4.619 4.619 73 2HB GLU 8 HB2 GLU 8 0.534 5.987 5.987 74 1HG GLU 8 HG1 GLU 8 -1.280 4.126 4.126 75 2HG GLU 8 HG2 GLU 8 -0.216 3.140 3.140 76 H GLN 9 HN GLN 9 2.287 6.531 6.531 77 HA GLN 9 HA GLN 9 0.125 8.370 8.370 78 1HB GLN 9 HB1 GLN 9 2.639 8.877 8.877 79 2HB GLN 9 HB2 GLN 9 2.856 8.571 8.571 80 1HG GLN 9 HG1 GLN 9 0.668 10.215 10.215 81 2HG GLN 9 HG2 GLN 9 1.552 10.845 10.845 82 1HE2 GLN 9 HE22 GLN 9 4.072 12.329 12.329 83 2HE2 GLN 9 HE21 GLN 9 3.439 12.079 12.079 84 H GLU 10 HN GLU 10 2.256 6.376 6.376 85 HA GLU 10 HA GLU 10 0.976 7.138 7.138 86 1HB GLU 10 HB1 GLU 10 2.223 5.340 5.340 87 2HB GLU 10 HB2 GLU 10 3.259 6.075 6.075 88 1HG GLU 10 HG1 GLU 10 2.567 4.307 4.307 89 2HG GLU 10 HG2 GLU 10 1.602 3.555 3.555 90 H LEU 11 HN LEU 11 0.364 4.549 4.549 91 HA LEU 11 HA LEU 11 -1.608 3.256 3.256 92 1HB LEU 11 HB1 LEU 11 -1.052 2.921 2.921 93 2HB LEU 11 HB2 LEU 11 -2.066 1.860 1.860 94 HG LEU 11 HG LEU 11 0.769 2.412 2.412 95 1HD1 LEU 11 HD11 LEU 11 -0.187 0.544 0.544 96 2HD1 LEU 11 HD12 LEU 11 1.301 0.239 0.239 97 3HD1 LEU 11 HD13 LEU 11 1.136 1.708 1.708 98 1HD2 LEU 11 HD21 LEU 11 -1.277 0.220 0.220 99 2HD2 LEU 11 HD22 LEU 11 -0.500 1.216 1.216 100 3HD2 LEU 11 HD23 LEU 11 0.426 -0.025 -0.025 101 H GLN 12 HN GLN 12 -1.612 5.960 5.960 102 HA GLN 12 HA GLN 12 -4.237 5.854 5.854 103 1HB GLN 12 HB1 GLN 12 -4.008 8.165 8.165 104 2HB GLN 12 HB2 GLN 12 -2.350 7.567 7.567 105 1HG GLN 12 HG1 GLN 12 -1.915 9.185 9.185 106 2HG GLN 12 HG2 GLN 12 -2.793 8.178 8.178 107 1HE2 GLN 12 HE22 GLN 12 -5.589 10.342 10.342 108 2HE2 GLN 12 HE21 GLN 12 -4.897 8.882 8.882 109 H ALA 13 HN ALA 13 -3.189 6.224 6.224 110 HA ALA 13 HA ALA 13 -5.489 7.677 7.677 111 1HB ALA 13 HB1 ALA 13 -3.344 7.582 7.582 112 2HB ALA 13 HB2 ALA 13 -3.552 5.844 5.844 113 3HB ALA 13 HB3 ALA 13 -4.669 6.971 6.971 114 H LEU 14 HN LEU 14 -4.543 4.278 4.278 115 HA LEU 14 HA LEU 14 -7.066 3.427 3.427 116 1HB LEU 14 HB1 LEU 14 -4.688 2.061 2.061 117 2HB LEU 14 HB2 LEU 14 -6.186 1.138 1.138 118 HG LEU 14 HG LEU 14 -4.819 0.845 0.845 119 1HD1 LEU 14 HD12 LEU 14 -7.425 1.137 1.137 120 2HD1 LEU 14 HD13 LEU 14 -7.078 2.657 2.657 121 3HD1 LEU 14 HD11 LEU 14 -6.568 1.130 1.130 122 1HD2 LEU 14 HD22 LEU 14 -3.838 3.252 3.252 123 2HD2 LEU 14 HD23 LEU 14 -4.068 2.637 2.637 124 3HD2 LEU 14 HD21 LEU 14 -5.237 3.761 3.761 125 H GLU 15 HN GLU 15 -5.778 3.404 3.404 126 HA GLU 15 HA GLU 15 -8.144 2.207 2.207 127 1HB GLU 15 HB1 GLU 15 -5.769 2.407 2.407 128 2HB GLU 15 HB2 GLU 15 -6.268 4.029 4.029 129 1HG GLU 15 HG1 GLU 15 -8.425 2.637 2.637 130 2HG GLU 15 HG2 GLU 15 -7.197 1.381 1.381 131 H ALA 16 HN ALA 16 -7.211 5.489 5.489 132 HA ALA 16 HA ALA 16 -9.080 6.904 6.904 133 1HB ALA 16 HB1 ALA 16 -7.606 7.451 7.451 134 2HB ALA 16 HB2 ALA 16 -8.982 8.490 8.490 135 3HB ALA 16 HB3 ALA 16 -7.633 8.371 8.371 136 H ARG 17 HN ARG 17 -9.442 5.281 5.281 137 HA ARG 17 HA ARG 17 -12.362 5.275 5.275 138 1HB ARG 17 HB1 ARG 17 -12.591 6.098 6.098 139 2HB ARG 17 HB2 ARG 17 -12.295 7.305 7.305 140 1HG ARG 17 HG1 ARG 17 -10.402 7.924 7.924 141 2HG ARG 17 HG2 ARG 17 -9.766 6.288 6.288 142 1HD ARG 17 HD1 ARG 17 -9.828 6.257 6.257 143 2HD ARG 17 HD2 ARG 17 -11.551 5.955 5.955 144 HE ARG 17 HE ARG 17 -11.695 8.574 8.574 145 1HH1 ARG 17 HH11 ARG 17 -9.768 10.003 10.003 146 2HH1 ARG 17 HH12 ARG 17 -9.400 9.614 9.614 147 1HH2 ARG 17 HH21 ARG 17 -11.082 6.583 6.583 148 2HH2 ARG 17 HH22 ARG 17 -10.142 7.677 7.677 149 H GLY 18 HN GLY 18 -11.308 2.989 2.989 150 1HA GLY 18 HA1 GLY 18 -11.151 1.736 1.736 151 2HA GLY 18 HA2 GLY 18 -10.272 1.122 1.122 152 H THR 19 HN THR 19 -13.540 2.300 2.300 153 HA THR 19 HA THR 19 -15.564 1.152 1.152 154 HB THR 19 HB THR 19 -14.282 -1.443 -1.443 155 HG1 THR 19 HG1 THR 19 -13.594 -0.338 -0.338 156 1HG2 THR 19 HG22 THR 19 -16.914 -0.435 -0.435 157 2HG2 THR 19 HG23 THR 19 -16.770 -0.836 -0.836 158 3HG2 THR 19 HG21 THR 19 -16.440 -2.062 -2.062 159 H ASP 20 HN ASP 20 -15.018 1.558 1.558 160 HA ASP 20 HA ASP 20 -14.497 0.881 0.881 161 1HB ASP 20 HB1 ASP 20 -16.044 -1.355 -1.355 162 2HB ASP 20 HB2 ASP 20 -15.402 -1.575 -1.575 163 H SER 21 HN SER 21 -12.165 0.818 0.818 164 HA SER 21 HA SER 21 -10.994 -1.851 -1.851 165 1HB SER 21 HB1 SER 21 -9.286 0.592 0.592 166 2HB SER 21 HB2 SER 21 -9.166 -0.870 -0.870 167 HG SER 21 HG SER 21 -10.741 -0.175 -0.175 168 H ASN 22 HN ASN 22 -11.974 -0.150 -0.150 169 HA ASN 22 HA ASN 22 -9.502 -0.247 -0.247 170 1HB ASN 22 HB1 ASN 22 -12.324 0.396 0.396 171 2HB ASN 22 HB2 ASN 22 -10.832 0.739 0.739 172 1HD2 ASN 22 HD22 ASN 22 -10.654 3.898 3.898 173 2HD2 ASN 22 HD21 ASN 22 -10.507 2.970 2.970 174 H ALA 23 HN ALA 23 -10.995 -2.678 -2.678 175 HA ALA 23 HA ALA 23 -11.281 -4.112 -4.112 176 1HB ALA 23 HB1 ALA 23 -12.830 -4.270 -4.270 177 2HB ALA 23 HB2 ALA 23 -12.625 -5.746 -5.746 178 3HB ALA 23 HB3 ALA 23 -13.410 -4.341 -4.341 179 H GLU 24 HN GLU 24 -10.329 -4.484 -4.484 180 HA GLU 24 HA GLU 24 -8.958 -6.983 -6.983 181 1HB GLU 24 HB1 GLU 24 -8.811 -4.972 -4.972 182 2HB GLU 24 HB2 GLU 24 -7.996 -6.536 -6.536 183 1HG GLU 24 HG1 GLU 24 -10.958 -6.329 -6.329 184 2HG GLU 24 HG2 GLU 24 -10.335 -6.375 -6.375 185 H LEU 25 HN LEU 25 -8.204 -3.746 -3.746 186 HA LEU 25 HA LEU 25 -5.490 -3.427 -3.427 187 1HB LEU 25 HB1 LEU 25 -7.384 -2.488 -2.488 188 2HB LEU 25 HB2 LEU 25 -5.722 -2.561 -2.561 189 HG LEU 25 HG LEU 25 -6.099 -1.419 -1.419 190 1HD1 LEU 25 HD13 LEU 25 -7.605 -0.457 -0.457 191 2HD1 LEU 25 HD11 LEU 25 -6.456 0.763 0.763 192 3HD1 LEU 25 HD12 LEU 25 -7.645 0.103 0.103 193 1HD2 LEU 25 HD23 LEU 25 -4.272 -1.258 -1.258 194 2HD2 LEU 25 HD21 LEU 25 -3.932 -1.054 -1.054 195 3HD2 LEU 25 HD22 LEU 25 -4.577 0.294 0.294 196 H ARG 26 HN ARG 26 -7.024 -5.714 -5.714 197 HA ARG 26 HA ARG 26 -4.870 -6.341 -6.341 198 1HB ARG 26 HB1 ARG 26 -7.375 -7.561 -7.561 199 2HB ARG 26 HB2 ARG 26 -6.117 -8.788 -8.788 200 1HG ARG 26 HG1 ARG 26 -7.033 -8.585 -8.585 201 2HG ARG 26 HG2 ARG 26 -5.535 -7.654 -7.654 202 1HD ARG 26 HD1 ARG 26 -7.899 -6.124 -6.124 203 2HD ARG 26 HD2 ARG 26 -7.982 -6.696 -6.696 204 HE ARG 26 HE ARG 26 -5.429 -5.586 -5.586 205 1HH1 ARG 26 HH21 ARG 26 -8.147 -4.255 -4.255 206 2HH1 ARG 26 HH22 ARG 26 -8.097 -2.760 -2.760 207 1HH2 ARG 26 HH11 ARG 26 -5.587 -3.795 -3.795 208 2HH2 ARG 26 HH12 ARG 26 -6.650 -2.500 -2.500 209 H ALA 27 HN ALA 27 -5.765 -8.149 -8.149 210 HA ALA 27 HA ALA 27 -3.334 -9.613 -9.613 211 1HB ALA 27 HB3 ALA 27 -5.645 -9.768 -9.768 212 2HB ALA 27 HB1 ALA 27 -4.711 -8.861 -8.861 213 3HB ALA 27 HB2 ALA 27 -4.147 -10.441 -10.441 214 H MET 28 HN MET 28 -4.162 -6.371 -6.371 215 HA MET 28 HA MET 28 -2.036 -5.921 -5.921 216 1HB MET 28 HB1 MET 28 -4.071 -4.399 -4.399 217 2HB MET 28 HB2 MET 28 -2.888 -3.750 -3.750 218 1HG MET 28 HG1 MET 28 -2.462 -2.373 -2.373 219 2HG MET 28 HG2 MET 28 -1.371 -3.700 -3.700 220 1HE MET 28 HE2 MET 28 -2.937 -1.342 -1.342 221 2HE MET 28 HE3 MET 28 -4.010 -1.867 -1.867 222 3HE MET 28 HE1 MET 28 -4.621 -1.716 -1.716 223 H GLU 29 HN GLU 29 -2.123 -5.845 -5.845 224 HA GLU 29 HA GLU 29 0.414 -4.619 -4.619 225 1HB GLU 29 HB1 GLU 29 -1.538 -6.095 -6.095 226 2HB GLU 29 HB2 GLU 29 0.110 -6.527 -6.527 227 1HG GLU 29 HG1 GLU 29 -0.900 -3.678 -3.678 228 2HG GLU 29 HG2 GLU 29 -0.795 -4.558 -4.558 229 H ALA 30 HN ALA 30 -0.484 -8.030 -8.030 230 HA ALA 30 HA ALA 30 2.047 -9.196 -9.196 231 1HB ALA 30 HB3 ALA 30 -0.455 -10.024 -10.024 232 2HB ALA 30 HB1 ALA 30 0.705 -10.418 -10.418 233 3HB ALA 30 HB2 ALA 30 0.932 -11.051 -11.051 234 H LYS 31 HN LYS 31 0.651 -8.113 -8.113 235 HA LYS 31 HA LYS 31 3.037 -8.512 -8.512 236 1HB LYS 31 HB1 LYS 31 1.987 -7.037 -7.037 237 2HB LYS 31 HB2 LYS 31 0.819 -8.200 -8.200 238 1HG LYS 31 HG1 LYS 31 -0.208 -6.559 -6.559 239 2HG LYS 31 HG2 LYS 31 1.131 -5.431 -5.431 240 1HD LYS 31 HD1 LYS 31 0.075 -6.153 -6.153 241 2HD LYS 31 HD2 LYS 31 -1.249 -5.620 -5.620 242 1HE LYS 31 HE1 LYS 31 -0.560 -3.550 -3.550 243 2HE LYS 31 HE2 LYS 31 0.583 -3.733 -3.733 244 1HZ LYS 31 HZ3 LYS 31 1.816 -5.026 -5.026 245 2HZ LYS 31 HZ1 LYS 31 1.052 -3.755 -3.755 246 3HZ LYS 31 HZ2 LYS 31 2.121 -3.417 -3.417 247 H LEU 32 HN LEU 32 2.131 -6.070 -6.070 248 HA LEU 32 HA LEU 32 3.692 -3.889 -3.889 249 1HB LEU 32 HB1 LEU 32 2.003 -3.879 -3.879 250 2HB LEU 32 HB2 LEU 32 3.272 -4.587 -4.587 251 HG LEU 32 HG LEU 32 4.447 -2.402 -2.402 252 1HD1 LEU 32 HD11 LEU 32 1.844 -1.859 -1.859 253 2HD1 LEU 32 HD12 LEU 32 2.098 -1.350 -1.350 254 3HD1 LEU 32 HD13 LEU 32 3.018 -0.595 -0.595 255 1HD2 LEU 32 HD21 LEU 32 4.379 -3.490 -3.490 256 2HD2 LEU 32 HD22 LEU 32 5.223 -2.006 -2.006 257 3HD2 LEU 32 HD23 LEU 32 3.597 -1.927 -1.927 258 H LYS 33 HN LYS 33 4.540 -6.606 -6.606 259 HA LYS 33 HA LYS 33 7.167 -5.821 -5.821 260 1HB LYS 33 HB1 LYS 33 5.666 -8.002 -8.002 261 2HB LYS 33 HB2 LYS 33 6.765 -8.696 -8.696 262 1HG LYS 33 HG1 LYS 33 8.048 -8.982 -8.982 263 2HG LYS 33 HG2 LYS 33 8.571 -7.359 -7.359 264 1HD LYS 33 HD1 LYS 33 6.192 -7.050 -7.050 265 2HD LYS 33 HD2 LYS 33 7.196 -8.208 -8.208 266 1HE LYS 33 HE1 LYS 33 9.005 -6.681 -6.681 267 2HE LYS 33 HE2 LYS 33 8.333 -5.630 -5.630 268 1HZ LYS 33 HZ1 LYS 33 6.592 -6.051 -6.051 269 2HZ LYS 33 HZ2 LYS 33 8.041 -5.255 -5.255 270 3HZ LYS 33 HZ3 LYS 33 7.009 -4.612 -4.612 271 H ALA 34 HN ALA 34 6.002 -7.631 -7.631 272 HA ALA 34 HA ALA 34 8.551 -8.055 -8.055 273 1HB ALA 34 HB1 ALA 34 6.139 -8.931 -8.931 274 2HB ALA 34 HB2 ALA 34 6.132 -7.513 -7.513 275 3HB ALA 34 HB3 ALA 34 7.375 -8.748 -8.748 276 H GLU 35 HN GLU 35 6.355 -5.285 -5.285 277 HA GLU 35 HA GLU 35 7.668 -3.831 -3.831 278 1HB GLU 35 HB1 GLU 35 5.863 -3.099 -3.099 279 2HB GLU 35 HB2 GLU 35 6.670 -1.816 -1.816 280 1HG GLU 35 HG1 GLU 35 5.541 -3.811 -3.811 281 2HG GLU 35 HG2 GLU 35 4.305 -3.139 -3.139 282 H ILE 36 HN ILE 36 8.155 -3.899 -3.899 283 HA ILE 36 HA ILE 36 10.079 -1.851 -1.851 284 HB ILE 36 HB ILE 36 9.894 -4.465 -4.465 285 1HG1 ILE 36 HG11 ILE 36 8.947 -1.653 -1.653 286 2HG1 ILE 36 HG12 ILE 36 7.906 -2.988 -2.988 287 1HG2 ILE 36 HG21 ILE 36 12.146 -3.218 -3.218 288 2HG2 ILE 36 HG22 ILE 36 11.286 -1.931 -1.931 289 3HG2 ILE 36 HG23 ILE 36 11.391 -3.539 -3.539 290 1HD1 ILE 36 HD11 ILE 36 9.537 -3.922 -3.922 291 2HD1 ILE 36 HD12 ILE 36 8.867 -2.363 -2.363 292 3HD1 ILE 36 HD13 ILE 36 7.791 -3.672 -3.672 293 H GLN 37 HN GLN 37 10.701 -5.344 -5.344 294 HA GLN 37 HA GLN 37 13.482 -5.223 -5.223 295 1HB GLN 37 HB1 GLN 37 11.830 -7.268 -7.268 296 2HB GLN 37 HB2 GLN 37 11.847 -7.038 -7.038 297 1HG GLN 37 HG1 GLN 37 13.613 -8.563 -8.563 298 2HG GLN 37 HG2 GLN 37 14.427 -7.005 -7.005 299 1HE2 GLN 37 HE22 GLN 37 15.989 -7.906 -7.906 300 2HE2 GLN 37 HE21 GLN 37 16.207 -7.728 -7.728 301 H LYS 38 HN LYS 38 11.132 -5.362 -5.362 302 HA LYS 38 HA LYS 38 13.078 -4.508 -4.508 303 1HB LYS 38 HB1 LYS 38 10.061 -4.665 -4.665 304 2HB LYS 38 HB2 LYS 38 10.985 -4.081 -4.081 305 1HG LYS 38 HG1 LYS 38 12.156 -6.181 -6.181 306 2HG LYS 38 HG2 LYS 38 11.494 -6.751 -6.751 307 1HD LYS 38 HD1 LYS 38 9.214 -6.669 -6.669 308 2HD LYS 38 HD2 LYS 38 9.907 -6.150 -6.150 309 1HE LYS 38 HE1 LYS 38 10.002 -8.370 -8.370 310 2HE LYS 38 HE2 LYS 38 11.409 -8.383 -8.383 311 1HZ LYS 38 HZ1 LYS 38 9.591 -8.633 -8.633 312 2HZ LYS 38 HZ2 LYS 38 8.655 -9.236 -9.236 313 3HZ LYS 38 HZ3 LYS 38 10.122 -9.988 -9.988 314 1HN NH2 39 1HN NH2 39 13.647 -1.667 -1.667 315 2HN NH2 39 2HN NH2 39 12.578 -2.073 -2.073 Start of MODEL 5 1 1H2 SIN 0 1H2 SIN 0 13.923 -0.786 -0.786 2 2H2 SIN 0 2H2 SIN 0 14.875 -2.257 -2.257 3 1H3 SIN 0 1H3 SIN 0 12.491 -3.357 -3.357 4 2H3 SIN 0 2H3 SIN 0 12.035 -1.708 -1.708 5 H ASP 1 HN ASP 1 14.253 -0.784 -0.784 6 HA ASP 1 HA ASP 1 12.305 -1.993 -1.993 7 1HB ASP 1 HB1 ASP 1 14.675 -2.282 -2.282 8 2HB ASP 1 HB2 ASP 1 14.747 -0.523 -0.523 9 H TRP 2 HN TRP 2 14.199 0.974 0.974 10 HA TRP 2 HA TRP 2 12.514 2.834 2.834 11 1HB TRP 2 HB1 TRP 2 13.463 4.490 4.490 12 2HB TRP 2 HB2 TRP 2 14.724 3.279 3.279 13 HD1 TRP 2 HD1 TRP 2 14.956 1.398 1.398 14 HE1 TRP 2 HE1 TRP 2 14.597 1.579 1.579 15 HE3 TRP 2 HE3 TRP 2 12.156 5.642 5.642 16 HZ2 TRP 2 HZ2 TRP 2 13.264 3.319 3.319 17 HZ3 TRP 2 HZ3 TRP 2 11.350 6.547 6.547 18 HH2 TRP 2 HH2 TRP 2 11.901 5.389 5.389 19 H LEU 3 HN LEU 3 12.184 1.260 1.260 20 HA LEU 3 HA LEU 3 10.093 2.807 2.807 21 1HB LEU 3 HB1 LEU 3 11.142 0.076 0.076 22 2HB LEU 3 HB2 LEU 3 9.469 0.322 0.322 23 HG LEU 3 HG LEU 3 11.197 2.550 2.550 24 1HD1 LEU 3 HD13 LEU 3 12.262 -0.108 -0.108 25 2HD1 LEU 3 HD11 LEU 3 11.885 0.570 0.570 26 3HD1 LEU 3 HD12 LEU 3 12.970 1.431 1.431 27 1HD2 LEU 3 HD21 LEU 3 8.818 1.473 1.473 28 2HD2 LEU 3 HD22 LEU 3 9.774 2.579 2.579 29 3HD2 LEU 3 HD23 LEU 3 9.901 0.838 0.838 30 H LYS 4 HN LYS 4 9.918 0.023 0.023 31 HA LYS 4 HA LYS 4 7.147 -0.362 -0.362 32 1HB LYS 4 HB1 LYS 4 9.341 -1.076 -1.076 33 2HB LYS 4 HB2 LYS 4 8.133 -0.353 -0.353 34 1HG LYS 4 HG1 LYS 4 6.523 -1.962 -1.962 35 2HG LYS 4 HG2 LYS 4 7.274 -2.351 -2.351 36 1HD LYS 4 HD1 LYS 4 8.522 -3.975 -3.975 37 2HD LYS 4 HD2 LYS 4 9.102 -2.871 -2.871 38 1HE LYS 4 HE1 LYS 4 7.308 -3.370 -3.370 39 2HE LYS 4 HE2 LYS 4 6.318 -4.020 -4.020 40 1HZ LYS 4 HZ1 LYS 4 8.873 -5.329 -5.329 41 2HZ LYS 4 HZ2 LYS 4 7.630 -5.568 -5.568 42 3HZ LYS 4 HZ3 LYS 4 7.394 -5.998 -5.998 43 H ALA 5 HN ALA 5 9.060 2.223 2.223 44 HA ALA 5 HA ALA 5 6.880 3.385 3.385 45 1HB ALA 5 HB2 ALA 5 9.265 3.837 3.837 46 2HB ALA 5 HB3 ALA 5 9.424 4.677 4.677 47 3HB ALA 5 HB1 ALA 5 8.369 5.328 5.328 48 H ARG 6 HN ARG 6 8.452 4.371 4.371 49 HA ARG 6 HA ARG 6 6.387 6.320 6.320 50 1HB ARG 6 HB1 ARG 6 7.525 6.597 6.597 51 2HB ARG 6 HB2 ARG 6 8.695 6.593 6.593 52 1HG ARG 6 HG1 ARG 6 9.743 5.070 5.070 53 2HG ARG 6 HG2 ARG 6 8.655 3.953 3.953 54 1HD ARG 6 HD1 ARG 6 8.512 3.600 3.600 55 2HD ARG 6 HD2 ARG 6 6.995 4.281 4.281 56 HE ARG 6 HE ARG 6 8.428 6.510 6.510 57 1HH1 ARG 6 HH11 ARG 6 6.265 4.518 4.518 58 2HH1 ARG 6 HH12 ARG 6 6.825 4.709 4.709 59 1HH2 ARG 6 HH21 ARG 6 9.751 6.330 6.330 60 2HH2 ARG 6 HH22 ARG 6 8.798 5.737 5.737 61 H VAL 7 HN VAL 7 6.201 3.056 3.056 62 HA VAL 7 HA VAL 7 4.721 2.788 2.788 63 HB VAL 7 HB VAL 7 5.536 0.843 0.843 64 1HG1 VAL 7 HG13 VAL 7 3.560 0.530 0.530 65 2HG1 VAL 7 HG11 VAL 7 4.530 -0.848 -0.848 66 3HG1 VAL 7 HG12 VAL 7 3.447 -0.049 -0.049 67 1HG2 VAL 7 HG22 VAL 7 7.006 1.756 1.756 68 2HG2 VAL 7 HG23 VAL 7 7.063 0.053 0.053 69 3HG2 VAL 7 HG21 VAL 7 6.082 0.568 0.568 70 H GLU 8 HN GLU 8 4.127 2.868 2.868 71 HA GLU 8 HA GLU 8 1.361 2.108 2.108 72 1HB GLU 8 HB1 GLU 8 2.465 4.026 4.026 73 2HB GLU 8 HB2 GLU 8 1.247 2.769 2.769 74 1HG GLU 8 HG1 GLU 8 3.126 1.104 1.104 75 2HG GLU 8 HG2 GLU 8 4.235 2.450 2.450 76 H GLN 9 HN GLN 9 2.933 5.321 5.321 77 HA GLN 9 HA GLN 9 0.525 6.830 6.830 78 1HB GLN 9 HB1 GLN 9 3.228 7.419 7.419 79 2HB GLN 9 HB2 GLN 9 2.783 8.031 8.031 80 1HG GLN 9 HG1 GLN 9 0.759 9.107 9.107 81 2HG GLN 9 HG2 GLN 9 1.621 8.773 8.773 82 1HE2 GLN 9 HE22 GLN 9 3.274 11.866 11.866 83 2HE2 GLN 9 HE21 GLN 9 2.282 10.907 10.907 84 H GLU 10 HN GLU 10 2.585 5.419 5.419 85 HA GLU 10 HA GLU 10 1.356 6.646 6.646 86 1HB GLU 10 HB1 GLU 10 3.320 4.683 4.683 87 2HB GLU 10 HB2 GLU 10 2.072 3.883 3.883 88 1HG GLU 10 HG1 GLU 10 3.028 6.639 6.639 89 2HG GLU 10 HG2 GLU 10 3.953 5.217 5.217 90 H LEU 11 HN LEU 11 0.566 3.593 3.593 91 HA LEU 11 HA LEU 11 -1.560 2.778 2.778 92 1HB LEU 11 HB1 LEU 11 -1.209 2.404 2.404 93 2HB LEU 11 HB2 LEU 11 -2.395 1.542 1.542 94 HG LEU 11 HG LEU 11 0.446 1.504 1.504 95 1HD1 LEU 11 HD11 LEU 11 -0.495 0.471 0.471 96 2HD1 LEU 11 HD12 LEU 11 0.322 -0.729 -0.729 97 3HD1 LEU 11 HD13 LEU 11 1.149 0.765 0.765 98 1HD2 LEU 11 HD22 LEU 11 -1.912 -0.394 -0.394 99 2HD2 LEU 11 HD23 LEU 11 -1.151 0.366 0.366 100 3HD2 LEU 11 HD21 LEU 11 -0.300 -0.897 -0.897 101 H GLN 12 HN GLN 12 -1.557 5.001 5.001 102 HA GLN 12 HA GLN 12 -4.439 5.396 5.396 103 1HB GLN 12 HB1 GLN 12 -2.473 5.916 5.916 104 2HB GLN 12 HB2 GLN 12 -2.834 7.526 7.526 105 1HG GLN 12 HG1 GLN 12 -5.349 6.451 6.451 106 2HG GLN 12 HG2 GLN 12 -4.491 5.726 5.726 107 1HE2 GLN 12 HE22 GLN 12 -5.256 9.740 9.740 108 2HE2 GLN 12 HE21 GLN 12 -5.579 8.797 8.797 109 H ALA 13 HN ALA 13 -1.697 6.740 6.740 110 HA ALA 13 HA ALA 13 -2.798 9.289 9.289 111 1HB ALA 13 HB1 ALA 13 -0.583 7.548 7.548 112 2HB ALA 13 HB2 ALA 13 -1.178 8.749 8.749 113 3HB ALA 13 HB3 ALA 13 -0.564 9.259 9.259 114 H LEU 14 HN LEU 14 -3.232 6.052 6.052 115 HA LEU 14 HA LEU 14 -4.544 6.947 6.947 116 1HB LEU 14 HB1 LEU 14 -3.346 4.758 4.758 117 2HB LEU 14 HB2 LEU 14 -4.580 4.211 4.211 118 HG LEU 14 HG LEU 14 -5.984 5.258 5.258 119 1HD1 LEU 14 HD13 LEU 14 -3.378 4.350 4.350 120 2HD1 LEU 14 HD11 LEU 14 -4.583 3.218 3.218 121 3HD1 LEU 14 HD12 LEU 14 -4.694 4.931 4.931 122 1HD2 LEU 14 HD23 LEU 14 -6.572 3.318 3.318 123 2HD2 LEU 14 HD21 LEU 14 -6.738 2.948 2.948 124 3HD2 LEU 14 HD22 LEU 14 -5.335 2.365 2.365 125 H GLU 15 HN GLU 15 -5.527 5.958 5.958 126 HA GLU 15 HA GLU 15 -8.317 5.619 5.619 127 1HB GLU 15 HB1 GLU 15 -6.917 5.068 5.068 128 2HB GLU 15 HB2 GLU 15 -7.310 6.724 6.724 129 1HG GLU 15 HG1 GLU 15 -9.003 5.212 5.212 130 2HG GLU 15 HG2 GLU 15 -9.728 6.202 6.202 131 H ALA 16 HN ALA 16 -6.497 8.463 8.463 132 HA ALA 16 HA ALA 16 -8.782 10.205 10.205 133 1HB ALA 16 HB3 ALA 16 -5.809 10.585 10.585 134 2HB ALA 16 HB1 ALA 16 -6.838 11.986 11.986 135 3HB ALA 16 HB2 ALA 16 -7.020 11.059 11.059 136 H ARG 17 HN ARG 17 -7.112 8.815 8.815 137 HA ARG 17 HA ARG 17 -7.821 11.059 11.059 138 1HB ARG 17 HB1 ARG 17 -5.962 8.691 8.691 139 2HB ARG 17 HB2 ARG 17 -6.443 9.677 9.677 140 1HG ARG 17 HG1 ARG 17 -5.725 11.637 11.637 141 2HG ARG 17 HG2 ARG 17 -4.667 10.350 10.350 142 1HD ARG 17 HD1 ARG 17 -3.318 11.187 11.187 143 2HD ARG 17 HD2 ARG 17 -4.259 10.048 10.048 144 HE ARG 17 HE ARG 17 -5.098 12.908 12.908 145 1HH1 ARG 17 HH21 ARG 17 -3.301 10.776 10.776 146 2HH1 ARG 17 HH22 ARG 17 -4.117 11.128 11.128 147 1HH2 ARG 17 HH11 ARG 17 -6.562 13.080 13.080 148 2HH2 ARG 17 HH12 ARG 17 -5.963 12.432 12.432 149 H GLY 18 HN GLY 18 -9.833 9.252 9.252 150 1HA GLY 18 HA1 GLY 18 -11.582 8.809 8.809 151 2HA GLY 18 HA2 GLY 18 -10.532 7.398 7.398 152 H THR 19 HN THR 19 -13.435 7.783 7.783 153 HA THR 19 HA THR 19 -13.178 6.487 6.487 154 HB THR 19 HB THR 19 -15.372 7.330 7.330 155 HG1 THR 19 HG1 THR 19 -16.312 7.051 7.051 156 1HG2 THR 19 HG22 THR 19 -13.621 9.380 9.380 157 2HG2 THR 19 HG23 THR 19 -15.037 9.813 9.813 158 3HG2 THR 19 HG21 THR 19 -13.677 8.988 8.988 159 H ASP 20 HN ASP 20 -13.440 5.625 5.625 160 HA ASP 20 HA ASP 20 -15.406 3.446 3.446 161 1HB ASP 20 HB1 ASP 20 -15.467 5.336 5.336 162 2HB ASP 20 HB2 ASP 20 -14.892 3.847 3.847 163 H SER 21 HN SER 21 -12.982 2.858 2.858 164 HA SER 21 HA SER 21 -12.137 0.625 0.625 165 1HB SER 21 HB1 SER 21 -11.183 2.275 2.275 166 2HB SER 21 HB2 SER 21 -10.383 3.090 3.090 167 HG SER 21 HG SER 21 -9.911 0.431 0.431 168 H ASN 22 HN ASN 22 -12.712 1.470 1.470 169 HA ASN 22 HA ASN 22 -10.089 1.181 1.181 170 1HB ASN 22 HB1 ASN 22 -11.241 1.690 1.690 171 2HB ASN 22 HB2 ASN 22 -11.893 2.780 2.780 172 1HD2 ASN 22 HD22 ASN 22 -15.162 1.618 1.618 173 2HD2 ASN 22 HD21 ASN 22 -14.136 2.890 2.890 174 H ALA 23 HN ALA 23 -11.789 -0.924 -0.924 175 HA ALA 23 HA ALA 23 -11.758 -2.998 -2.998 176 1HB ALA 23 HB1 ALA 23 -13.831 -2.352 -2.352 177 2HB ALA 23 HB2 ALA 23 -13.058 -3.642 -3.642 178 3HB ALA 23 HB3 ALA 23 -13.613 -3.945 -3.945 179 H GLU 24 HN GLU 24 -10.497 -2.076 -2.076 180 HA GLU 24 HA GLU 24 -9.267 -4.692 -4.692 181 1HB GLU 24 HB1 GLU 24 -9.273 -2.075 -2.075 182 2HB GLU 24 HB2 GLU 24 -8.207 -3.401 -3.401 183 1HG GLU 24 HG1 GLU 24 -11.161 -3.856 -3.856 184 2HG GLU 24 HG2 GLU 24 -10.540 -3.249 -3.249 185 H LEU 25 HN LEU 25 -8.585 -2.528 -2.528 186 HA LEU 25 HA LEU 25 -5.868 -1.750 -1.750 187 1HB LEU 25 HB1 LEU 25 -7.537 -2.114 -2.114 188 2HB LEU 25 HB2 LEU 25 -5.830 -1.679 -1.679 189 HG LEU 25 HG LEU 25 -6.183 0.345 0.345 190 1HD1 LEU 25 HD11 LEU 25 -8.986 -0.703 -0.703 191 2HD1 LEU 25 HD12 LEU 25 -8.411 0.899 0.899 192 3HD1 LEU 25 HD13 LEU 25 -7.707 -0.538 -0.538 193 1HD2 LEU 25 HD21 LEU 25 -7.786 -0.286 -0.286 194 2HD2 LEU 25 HD22 LEU 25 -6.933 1.207 1.207 195 3HD2 LEU 25 HD23 LEU 25 -8.574 0.946 0.946 196 H ARG 26 HN ARG 26 -7.290 -4.788 -4.788 197 HA ARG 26 HA ARG 26 -4.918 -5.924 -5.924 198 1HB ARG 26 HB1 ARG 26 -7.543 -6.999 -6.999 199 2HB ARG 26 HB2 ARG 26 -6.227 -8.118 -8.118 200 1HG ARG 26 HG1 ARG 26 -7.285 -7.989 -7.989 201 2HG ARG 26 HG2 ARG 26 -6.061 -6.730 -6.730 202 1HD ARG 26 HD1 ARG 26 -8.269 -5.499 -5.499 203 2HD ARG 26 HD2 ARG 26 -8.943 -6.483 -6.483 204 HE ARG 26 HE ARG 26 -6.670 -5.004 -5.004 205 1HH1 ARG 26 HH11 ARG 26 -9.954 -5.360 -5.360 206 2HH1 ARG 26 HH12 ARG 26 -10.288 -3.720 -3.720 207 1HH2 ARG 26 HH21 ARG 26 -7.087 -2.596 -2.596 208 2HH2 ARG 26 HH22 ARG 26 -8.663 -2.156 -2.156 209 H ALA 27 HN ALA 27 -6.130 -5.562 -5.562 210 HA ALA 27 HA ALA 27 -4.575 -7.595 -7.595 211 1HB ALA 27 HB1 ALA 27 -6.212 -5.345 -5.345 212 2HB ALA 27 HB2 ALA 27 -4.762 -5.462 -5.462 213 3HB ALA 27 HB3 ALA 27 -5.858 -6.838 -6.838 214 H MET 28 HN MET 28 -3.908 -4.091 -4.091 215 HA MET 28 HA MET 28 -1.233 -4.297 -4.297 216 1HB MET 28 HB1 MET 28 -0.934 -2.033 -2.033 217 2HB MET 28 HB2 MET 28 -2.414 -2.154 -2.154 218 1HG MET 28 HG1 MET 28 -3.425 -2.880 -2.880 219 2HG MET 28 HG2 MET 28 -2.067 -1.924 -1.924 220 1HE MET 28 HE1 MET 28 -3.111 -0.567 -0.567 221 2HE MET 28 HE2 MET 28 -2.829 1.012 1.012 222 3HE MET 28 HE3 MET 28 -4.473 0.503 0.503 223 H GLU 29 HN GLU 29 -2.623 -5.115 -5.115 224 HA GLU 29 HA GLU 29 -0.370 -4.684 -4.684 225 1HB GLU 29 HB1 GLU 29 -2.917 -5.463 -5.463 226 2HB GLU 29 HB2 GLU 29 -2.118 -7.035 -7.035 227 1HG GLU 29 HG1 GLU 29 -0.534 -5.122 -5.122 228 2HG GLU 29 HG2 GLU 29 -2.202 -5.013 -5.013 229 H ALA 30 HN ALA 30 -1.353 -7.485 -7.485 230 HA ALA 30 HA ALA 30 0.673 -9.266 -9.266 231 1HB ALA 30 HB1 ALA 30 -1.377 -9.281 -9.281 232 2HB ALA 30 HB2 ALA 30 0.107 -9.576 -9.576 233 3HB ALA 30 HB3 ALA 30 -0.332 -10.631 -10.631 234 H LYS 31 HN LYS 31 0.666 -7.507 -7.507 235 HA LYS 31 HA LYS 31 3.377 -7.926 -7.926 236 1HB LYS 31 HB1 LYS 31 1.567 -5.588 -5.588 237 2HB LYS 31 HB2 LYS 31 3.166 -5.810 -5.810 238 1HG LYS 31 HG1 LYS 31 2.501 -7.636 -7.636 239 2HG LYS 31 HG2 LYS 31 1.270 -8.120 -8.120 240 1HD LYS 31 HD1 LYS 31 0.509 -5.561 -5.561 241 2HD LYS 31 HD2 LYS 31 0.982 -6.486 -6.486 242 1HE LYS 31 HE1 LYS 31 -0.569 -8.136 -8.136 243 2HE LYS 31 HE2 LYS 31 -1.454 -6.664 -6.664 244 1HZ LYS 31 HZ3 LYS 31 -1.045 -7.110 -7.110 245 2HZ LYS 31 HZ1 LYS 31 -0.233 -8.544 -8.544 246 3HZ LYS 31 HZ2 LYS 31 -1.891 -8.389 -8.389 247 H LEU 32 HN LEU 32 1.942 -5.717 -5.717 248 HA LEU 32 HA LEU 32 3.966 -3.787 -3.787 249 1HB LEU 32 HB1 LEU 32 1.767 -3.831 -3.831 250 2HB LEU 32 HB2 LEU 32 2.456 -5.057 -5.057 251 HG LEU 32 HG LEU 32 4.376 -3.388 -3.388 252 1HD1 LEU 32 HD11 LEU 32 2.871 -1.957 -1.957 253 2HD1 LEU 32 HD12 LEU 32 2.732 -1.070 -1.070 254 3HD1 LEU 32 HD13 LEU 32 4.324 -1.424 -1.424 255 1HD2 LEU 32 HD21 LEU 32 2.613 -3.880 -3.880 256 2HD2 LEU 32 HD22 LEU 32 3.080 -2.180 -2.180 257 3HD2 LEU 32 HD23 LEU 32 1.578 -2.659 -2.659 258 H LYS 33 HN LYS 33 3.671 -6.565 -6.565 259 HA LYS 33 HA LYS 33 6.347 -6.378 -6.378 260 1HB LYS 33 HB1 LYS 33 5.969 -8.778 -8.778 261 2HB LYS 33 HB2 LYS 33 4.758 -7.622 -7.622 262 1HG LYS 33 HG1 LYS 33 3.111 -8.572 -8.572 263 2HG LYS 33 HG2 LYS 33 4.180 -8.834 -8.834 264 1HD LYS 33 HD1 LYS 33 5.191 -10.770 -10.770 265 2HD LYS 33 HD2 LYS 33 4.106 -10.509 -10.509 266 1HE LYS 33 HE1 LYS 33 2.521 -10.572 -10.572 267 2HE LYS 33 HE2 LYS 33 3.601 -11.966 -11.966 268 1HZ LYS 33 HZ1 LYS 33 2.539 -11.569 -11.569 269 2HZ LYS 33 HZ2 LYS 33 1.286 -11.705 -11.705 270 3HZ LYS 33 HZ3 LYS 33 2.446 -12.938 -12.938 271 H ALA 34 HN ALA 34 5.166 -7.470 -7.470 272 HA ALA 34 HA ALA 34 7.281 -9.415 -9.415 273 1HB ALA 34 HB1 ALA 34 4.836 -8.687 -8.687 274 2HB ALA 34 HB2 ALA 34 6.100 -8.371 -8.371 275 3HB ALA 34 HB3 ALA 34 5.933 -9.979 -9.979 276 H GLU 35 HN GLU 35 6.797 -5.972 -5.972 277 HA GLU 35 HA GLU 35 9.187 -5.802 -5.802 278 1HB GLU 35 HB1 GLU 35 7.068 -4.378 -4.378 279 2HB GLU 35 HB2 GLU 35 7.623 -3.480 -3.480 280 1HG GLU 35 HG1 GLU 35 9.747 -2.983 -2.983 281 2HG GLU 35 HG2 GLU 35 9.213 -3.905 -3.905 282 H ILE 36 HN ILE 36 8.254 -5.214 -5.214 283 HA ILE 36 HA ILE 36 10.230 -3.511 -3.511 284 HB ILE 36 HB ILE 36 10.153 -4.793 -4.793 285 1HG1 ILE 36 HG11 ILE 36 8.176 -6.700 -6.700 286 2HG1 ILE 36 HG12 ILE 36 9.289 -6.882 -6.882 287 1HG2 ILE 36 HG23 ILE 36 8.347 -3.190 -3.190 288 2HG2 ILE 36 HG21 ILE 36 7.447 -4.532 -4.532 289 3HG2 ILE 36 HG22 ILE 36 7.760 -4.497 -4.497 290 1HD1 ILE 36 HD11 ILE 36 10.488 -6.583 -6.583 291 2HD1 ILE 36 HD12 ILE 36 9.688 -8.114 -8.114 292 3HD1 ILE 36 HD13 ILE 36 11.028 -7.561 -7.561 293 H GLN 37 HN GLN 37 10.609 -6.850 -6.850 294 HA GLN 37 HA GLN 37 13.221 -7.305 -7.305 295 1HB GLN 37 HB1 GLN 37 11.666 -8.435 -8.435 296 2HB GLN 37 HB2 GLN 37 13.353 -8.890 -8.890 297 1HG GLN 37 HG1 GLN 37 11.396 -9.020 -9.020 298 2HG GLN 37 HG2 GLN 37 11.485 -10.337 -10.337 299 1HE2 GLN 37 HE22 GLN 37 14.733 -11.405 -11.405 300 2HE2 GLN 37 HE21 GLN 37 13.644 -11.429 -11.429 301 H LYS 38 HN LYS 38 12.321 -6.415 -6.415 302 HA LYS 38 HA LYS 38 14.958 -5.823 -5.823 303 1HB LYS 38 HB1 LYS 38 12.215 -5.142 -5.142 304 2HB LYS 38 HB2 LYS 38 13.542 -4.165 -4.165 305 1HG LYS 38 HG1 LYS 38 14.697 -6.179 -6.179 306 2HG LYS 38 HG2 LYS 38 13.446 -7.197 -7.197 307 1HD LYS 38 HD1 LYS 38 12.974 -6.990 -6.990 308 2HD LYS 38 HD2 LYS 38 11.774 -6.036 -6.036 309 1HE LYS 38 HE1 LYS 38 14.275 -4.620 -4.620 310 2HE LYS 38 HE2 LYS 38 13.202 -5.062 -5.062 311 1HZ LYS 38 HZ2 LYS 38 11.460 -4.100 -4.100 312 2HZ LYS 38 HZ3 LYS 38 12.814 -3.139 -3.139 313 3HZ LYS 38 HZ1 LYS 38 12.181 -3.159 -3.159 314 1HN NH2 39 1HN NH2 39 12.881 -2.722 -2.722 315 2HN NH2 39 2HN NH2 39 13.536 -3.727 -3.727 Start of MODEL 6 1 1H2 SIN 0 1H2 SIN 0 11.090 4.134 4.134 2 2H2 SIN 0 2H2 SIN 0 12.536 4.279 4.279 3 1H3 SIN 0 1H3 SIN 0 10.465 3.263 3.263 4 2H3 SIN 0 2H3 SIN 0 9.789 4.626 4.626 5 H ASP 1 HN ASP 1 13.431 4.940 4.940 6 HA ASP 1 HA ASP 1 11.844 3.019 3.019 7 1HB ASP 1 HB1 ASP 1 14.586 3.374 3.374 8 2HB ASP 1 HB2 ASP 1 14.497 3.169 3.169 9 H TRP 2 HN TRP 2 13.366 6.072 6.072 10 HA TRP 2 HA TRP 2 13.427 5.931 5.931 11 1HB TRP 2 HB1 TRP 2 13.337 8.317 8.317 12 2HB TRP 2 HB2 TRP 2 14.087 7.901 7.901 13 HD1 TRP 2 HD1 TRP 2 12.374 7.755 7.755 14 HE1 TRP 2 HE1 TRP 2 10.279 9.178 9.178 15 HE3 TRP 2 HE3 TRP 2 11.437 9.672 9.672 16 HZ2 TRP 2 HZ2 TRP 2 8.448 10.893 10.893 17 HZ3 TRP 2 HZ3 TRP 2 9.531 11.205 11.205 18 HH2 TRP 2 HH2 TRP 2 8.031 11.816 11.816 19 H LEU 3 HN LEU 3 10.643 6.571 6.571 20 HA LEU 3 HA LEU 3 8.808 7.220 7.220 21 1HB LEU 3 HB1 LEU 3 8.665 6.503 6.503 22 2HB LEU 3 HB2 LEU 3 7.285 5.892 5.892 23 HG LEU 3 HG LEU 3 8.074 8.638 8.638 24 1HD1 LEU 3 HD11 LEU 3 8.553 8.687 8.687 25 2HD1 LEU 3 HD12 LEU 3 6.944 8.045 8.045 26 3HD1 LEU 3 HD13 LEU 3 7.126 9.648 9.648 27 1HD2 LEU 3 HD23 LEU 3 5.930 7.112 7.112 28 2HD2 LEU 3 HD21 LEU 3 5.806 8.867 8.867 29 3HD2 LEU 3 HD22 LEU 3 5.383 7.855 7.855 30 H LYS 4 HN LYS 4 9.837 4.095 4.095 31 HA LYS 4 HA LYS 4 7.986 2.359 2.359 32 1HB LYS 4 HB1 LYS 4 10.600 2.129 2.129 33 2HB LYS 4 HB2 LYS 4 10.652 1.373 1.373 34 1HG LYS 4 HG1 LYS 4 9.582 -0.425 -0.425 35 2HG LYS 4 HG2 LYS 4 8.211 0.595 0.595 36 1HD LYS 4 HD1 LYS 4 8.886 0.791 0.791 37 2HD LYS 4 HD2 LYS 4 10.599 0.709 0.709 38 1HE LYS 4 HE1 LYS 4 8.774 -1.683 -1.683 39 2HE LYS 4 HE2 LYS 4 9.597 -1.320 -1.320 40 1HZ LYS 4 HZ2 LYS 4 11.409 -1.125 -1.125 41 2HZ LYS 4 HZ3 LYS 4 10.633 -2.636 -2.636 42 3HZ LYS 4 HZ1 LYS 4 11.466 -2.155 -2.155 43 H ALA 5 HN ALA 5 10.545 4.216 4.216 44 HA ALA 5 HA ALA 5 10.321 2.956 2.956 45 1HB ALA 5 HB3 ALA 5 12.044 4.773 4.773 46 2HB ALA 5 HB1 ALA 5 11.114 5.796 5.796 47 3HB ALA 5 HB2 ALA 5 11.983 4.396 4.396 48 H ARG 6 HN ARG 6 8.873 5.906 5.906 49 HA ARG 6 HA ARG 6 7.246 6.275 6.275 50 1HB ARG 6 HB1 ARG 6 6.305 8.226 8.226 51 2HB ARG 6 HB2 ARG 6 7.926 8.364 8.364 52 1HG ARG 6 HG1 ARG 6 7.707 7.043 7.043 53 2HG ARG 6 HG2 ARG 6 7.408 8.782 8.782 54 1HD ARG 6 HD1 ARG 6 9.845 7.440 7.440 55 2HD ARG 6 HD2 ARG 6 9.812 8.193 8.193 56 HE ARG 6 HE ARG 6 8.906 10.205 10.205 57 1HH1 ARG 6 HH11 ARG 6 11.016 7.985 7.985 58 2HH1 ARG 6 HH12 ARG 6 12.304 9.103 9.103 59 1HH2 ARG 6 HH21 ARG 6 10.813 11.698 11.698 60 2HH2 ARG 6 HH22 ARG 6 12.188 11.206 11.206 61 H VAL 7 HN VAL 7 6.974 4.172 4.172 62 HA VAL 7 HA VAL 7 4.186 4.681 4.681 63 HB VAL 7 HB VAL 7 6.069 2.404 2.404 64 1HG1 VAL 7 HG11 VAL 7 3.173 2.902 2.902 65 2HG1 VAL 7 HG12 VAL 7 4.175 2.130 2.130 66 3HG1 VAL 7 HG13 VAL 7 3.994 1.382 1.382 67 1HG2 VAL 7 HG21 VAL 7 5.774 5.051 5.051 68 2HG2 VAL 7 HG22 VAL 7 6.789 3.758 3.758 69 3HG2 VAL 7 HG23 VAL 7 5.136 3.949 3.949 70 H GLU 8 HN GLU 8 6.024 2.582 2.582 71 HA GLU 8 HA GLU 8 3.865 0.794 0.794 72 1HB GLU 8 HB1 GLU 8 6.577 1.106 1.106 73 2HB GLU 8 HB2 GLU 8 5.641 1.195 1.195 74 1HG GLU 8 HG1 GLU 8 5.562 -1.065 -1.065 75 2HG GLU 8 HG2 GLU 8 4.440 -0.882 -0.882 76 H GLN 9 HN GLN 9 5.224 3.500 3.500 77 HA GLN 9 HA GLN 9 3.245 3.606 3.606 78 1HB GLN 9 HB1 GLN 9 4.977 5.697 5.697 79 2HB GLN 9 HB2 GLN 9 3.730 6.193 6.193 80 1HG GLN 9 HG1 GLN 9 5.322 5.772 5.772 81 2HG GLN 9 HG2 GLN 9 4.882 4.083 4.083 82 1HE2 GLN 9 HE22 GLN 9 8.499 5.446 5.446 83 2HE2 GLN 9 HE21 GLN 9 7.374 6.492 6.492 84 H GLU 10 HN GLU 10 3.070 4.600 4.600 85 HA GLU 10 HA GLU 10 0.771 6.279 6.279 86 1HB GLU 10 HB1 GLU 10 2.450 5.619 5.619 87 2HB GLU 10 HB2 GLU 10 1.094 4.565 4.565 88 1HG GLU 10 HG1 GLU 10 -0.349 6.718 6.718 89 2HG GLU 10 HG2 GLU 10 1.179 7.569 7.569 90 H LEU 11 HN LEU 11 0.857 2.916 2.916 91 HA LEU 11 HA LEU 11 -1.979 2.621 2.621 92 1HB LEU 11 HB1 LEU 11 -1.615 0.296 0.296 93 2HB LEU 11 HB2 LEU 11 -0.982 1.519 1.519 94 HG LEU 11 HG LEU 11 0.933 0.945 0.945 95 1HD1 LEU 11 HD12 LEU 11 -0.518 -1.279 -1.279 96 2HD1 LEU 11 HD13 LEU 11 0.488 -1.493 -1.493 97 3HD1 LEU 11 HD11 LEU 11 1.237 -1.356 -1.356 98 1HD2 LEU 11 HD23 LEU 11 1.269 1.895 1.895 99 2HD2 LEU 11 HD21 LEU 11 2.394 0.605 0.605 100 3HD2 LEU 11 HD22 LEU 11 1.023 0.266 0.266 101 H GLN 12 HN GLN 12 0.425 2.716 2.716 102 HA GLN 12 HA GLN 12 0.080 0.295 0.295 103 1HB GLN 12 HB1 GLN 12 1.611 2.700 2.700 104 2HB GLN 12 HB2 GLN 12 0.766 2.462 2.462 105 1HG GLN 12 HG1 GLN 12 1.675 -0.090 -0.090 106 2HG GLN 12 HG2 GLN 12 3.016 0.989 0.989 107 1HE2 GLN 12 HE22 GLN 12 3.936 1.089 1.089 108 2HE2 GLN 12 HE21 GLN 12 4.416 0.992 0.992 109 H ALA 13 HN ALA 13 -1.369 3.548 3.548 110 HA ALA 13 HA ALA 13 -2.982 2.930 2.930 111 1HB ALA 13 HB1 ALA 13 -3.329 4.973 4.973 112 2HB ALA 13 HB2 ALA 13 -4.320 4.922 4.922 113 3HB ALA 13 HB3 ALA 13 -2.588 5.236 5.236 114 H LEU 14 HN LEU 14 -3.235 2.014 2.014 115 HA LEU 14 HA LEU 14 -6.131 1.629 1.629 116 1HB LEU 14 HB1 LEU 14 -4.184 1.781 1.781 117 2HB LEU 14 HB2 LEU 14 -4.639 0.077 0.077 118 HG LEU 14 HG LEU 14 -7.089 1.263 1.263 119 1HD1 LEU 14 HD11 LEU 14 -6.110 3.519 3.519 120 2HD1 LEU 14 HD12 LEU 14 -5.369 3.051 3.051 121 3HD1 LEU 14 HD13 LEU 14 -7.125 3.137 3.137 122 1HD2 LEU 14 HD23 LEU 14 -6.306 -0.504 -0.504 123 2HD2 LEU 14 HD21 LEU 14 -7.349 0.704 0.704 124 3HD2 LEU 14 HD22 LEU 14 -5.604 0.771 0.771 125 H GLU 15 HN GLU 15 -3.386 -0.670 -0.670 126 HA GLU 15 HA GLU 15 -5.089 -2.913 -2.913 127 1HB GLU 15 HB1 GLU 15 -2.953 -4.188 -4.188 128 2HB GLU 15 HB2 GLU 15 -3.143 -3.251 -3.251 129 1HG GLU 15 HG1 GLU 15 -1.663 -1.527 -1.527 130 2HG GLU 15 HG2 GLU 15 -1.615 -2.266 -2.266 131 H ALA 16 HN ALA 16 -3.744 -0.437 -0.437 132 HA ALA 16 HA ALA 16 -3.115 -2.069 -2.069 133 1HB ALA 16 HB2 ALA 16 -3.114 0.901 0.901 134 2HB ALA 16 HB3 ALA 16 -2.834 0.248 0.248 135 3HB ALA 16 HB1 ALA 16 -1.729 -0.149 -0.149 136 H ARG 17 HN ARG 17 -5.893 -0.711 -0.711 137 HA ARG 17 HA ARG 17 -7.270 -0.337 -0.337 138 1HB ARG 17 HB1 ARG 17 -7.595 0.710 0.710 139 2HB ARG 17 HB2 ARG 17 -9.075 -0.146 -0.146 140 1HG ARG 17 HG1 ARG 17 -9.014 1.111 1.111 141 2HG ARG 17 HG2 ARG 17 -7.718 2.094 2.094 142 1HD ARG 17 HD1 ARG 17 -10.521 1.786 1.786 143 2HD ARG 17 HD2 ARG 17 -9.871 3.218 3.218 144 HE ARG 17 HE ARG 17 -8.140 2.646 2.646 145 1HH1 ARG 17 HH11 ARG 17 -10.388 1.886 1.886 146 2HH1 ARG 17 HH12 ARG 17 -11.049 3.391 3.391 147 1HH2 ARG 17 HH21 ARG 17 -9.443 5.282 5.282 148 2HH2 ARG 17 HH22 ARG 17 -10.514 5.313 5.313 149 H GLY 18 HN GLY 18 -6.341 -3.009 -3.009 150 1HA GLY 18 HA1 GLY 18 -7.200 -5.186 -5.186 151 2HA GLY 18 HA2 GLY 18 -8.278 -4.703 -4.703 152 H THR 19 HN THR 19 -7.990 -5.195 -5.195 153 HA THR 19 HA THR 19 -10.941 -5.127 -5.127 154 HB THR 19 HB THR 19 -9.868 -3.873 -3.873 155 HG1 THR 19 HG1 THR 19 -8.880 -2.141 -2.141 156 1HG2 THR 19 HG22 THR 19 -12.014 -3.582 -3.582 157 2HG2 THR 19 HG23 THR 19 -11.363 -2.013 -2.013 158 3HG2 THR 19 HG21 THR 19 -11.977 -3.122 -3.122 159 H ASP 20 HN ASP 20 -9.936 -7.478 -7.478 160 HA ASP 20 HA ASP 20 -9.285 -9.383 -9.383 161 1HB ASP 20 HB1 ASP 20 -11.676 -8.577 -8.577 162 2HB ASP 20 HB2 ASP 20 -10.799 -8.256 -8.256 163 H SER 21 HN SER 21 -7.287 -7.484 -7.484 164 HA SER 21 HA SER 21 -6.512 -7.068 -7.068 165 1HB SER 21 HB1 SER 21 -4.638 -5.845 -5.845 166 2HB SER 21 HB2 SER 21 -6.038 -5.404 -5.404 167 HG SER 21 HG SER 21 -5.321 -6.575 -6.575 168 H ASN 22 HN ASN 22 -6.505 -9.717 -9.717 169 HA ASN 22 HA ASN 22 -3.778 -10.638 -10.638 170 1HB ASN 22 HB1 ASN 22 -5.143 -11.123 -11.123 171 2HB ASN 22 HB2 ASN 22 -5.889 -12.390 -12.390 172 1HD2 ASN 22 HD22 ASN 22 -1.806 -12.673 -12.673 173 2HD2 ASN 22 HD21 ASN 22 -2.500 -11.148 -11.148 174 H ALA 23 HN ALA 23 -6.035 -10.136 -10.136 175 HA ALA 23 HA ALA 23 -5.838 -12.785 -12.785 176 1HB ALA 23 HB3 ALA 23 -8.240 -10.941 -10.941 177 2HB ALA 23 HB1 ALA 23 -8.125 -12.443 -12.443 178 3HB ALA 23 HB2 ALA 23 -8.111 -12.482 -12.482 179 H GLU 24 HN GLU 24 -6.405 -9.292 -9.292 180 HA GLU 24 HA GLU 24 -5.785 -9.470 -9.470 181 1HB GLU 24 HB1 GLU 24 -6.086 -6.943 -6.943 182 2HB GLU 24 HB2 GLU 24 -6.341 -7.156 -7.156 183 1HG GLU 24 HG1 GLU 24 -8.451 -7.947 -7.947 184 2HG GLU 24 HG2 GLU 24 -7.986 -8.929 -8.929 185 H LEU 25 HN LEU 25 -3.763 -10.000 -10.000 186 HA LEU 25 HA LEU 25 -1.795 -7.913 -7.913 187 1HB LEU 25 HB1 LEU 25 -1.775 -10.806 -10.806 188 2HB LEU 25 HB2 LEU 25 -0.248 -9.935 -9.935 189 HG LEU 25 HG LEU 25 -2.400 -8.528 -8.528 190 1HD1 LEU 25 HD11 LEU 25 -2.645 -10.880 -10.880 191 2HD1 LEU 25 HD12 LEU 25 -0.930 -10.899 -10.899 192 3HD1 LEU 25 HD13 LEU 25 -2.031 -9.818 -9.818 193 1HD2 LEU 25 HD22 LEU 25 0.521 -8.653 -8.653 194 2HD2 LEU 25 HD23 LEU 25 -0.511 -7.329 -7.329 195 3HD2 LEU 25 HD21 LEU 25 -0.051 -8.608 -8.608 196 H ARG 26 HN ARG 26 -2.471 -10.708 -10.708 197 HA ARG 26 HA ARG 26 0.023 -10.481 -10.481 198 1HB ARG 26 HB1 ARG 26 -2.497 -11.937 -11.937 199 2HB ARG 26 HB2 ARG 26 -0.845 -12.258 -12.258 200 1HG ARG 26 HG1 ARG 26 -1.608 -12.428 -12.428 201 2HG ARG 26 HG2 ARG 26 -1.853 -13.797 -13.797 202 1HD ARG 26 HD1 ARG 26 0.295 -14.269 -14.269 203 2HD ARG 26 HD2 ARG 26 0.677 -13.219 -13.219 204 HE ARG 26 HE ARG 26 1.216 -11.456 -11.456 205 1HH1 ARG 26 HH21 ARG 26 -0.584 -13.822 -13.822 206 2HH1 ARG 26 HH22 ARG 26 0.262 -13.650 -13.650 207 1HH2 ARG 26 HH11 ARG 26 2.618 -11.450 -11.450 208 2HH2 ARG 26 HH12 ARG 26 2.071 -12.304 -12.304 209 H ALA 27 HN ALA 27 -3.307 -9.362 -9.362 210 HA ALA 27 HA ALA 27 -2.919 -8.421 -8.421 211 1HB ALA 27 HB3 ALA 27 -5.131 -8.972 -8.972 212 2HB ALA 27 HB1 ALA 27 -5.034 -7.249 -7.249 213 3HB ALA 27 HB2 ALA 27 -5.139 -7.793 -7.793 214 H MET 28 HN MET 28 -2.390 -7.105 -7.105 215 HA MET 28 HA MET 28 -2.379 -4.324 -4.324 216 1HB MET 28 HB1 MET 28 -2.435 -5.201 -5.201 217 2HB MET 28 HB2 MET 28 -0.756 -5.708 -5.708 218 1HG MET 28 HG1 MET 28 0.029 -3.503 -3.503 219 2HG MET 28 HG2 MET 28 -1.542 -2.864 -2.864 220 1HE MET 28 HE3 MET 28 -0.137 -5.251 -5.251 221 2HE MET 28 HE1 MET 28 0.673 -3.924 -3.924 222 3HE MET 28 HE2 MET 28 -0.667 -4.771 -4.771 223 H GLU 29 HN GLU 29 0.016 -6.872 -6.872 224 HA GLU 29 HA GLU 29 2.317 -5.225 -5.225 225 1HB GLU 29 HB1 GLU 29 1.637 -8.010 -8.010 226 2HB GLU 29 HB2 GLU 29 2.554 -7.500 -7.500 227 1HG GLU 29 HG1 GLU 29 4.157 -6.372 -6.372 228 2HG GLU 29 HG2 GLU 29 3.358 -7.369 -7.369 229 H ALA 30 HN ALA 30 -0.021 -6.557 -6.557 230 HA ALA 30 HA ALA 30 1.232 -5.424 -5.424 231 1HB ALA 30 HB2 ALA 30 -1.457 -6.555 -6.555 232 2HB ALA 30 HB3 ALA 30 -1.284 -5.623 -5.623 233 3HB ALA 30 HB1 ALA 30 -0.294 -7.059 -7.059 234 H LYS 31 HN LYS 31 -1.558 -4.285 -4.285 235 HA LYS 31 HA LYS 31 -1.908 -1.856 -1.856 236 1HB LYS 31 HB1 LYS 31 -2.833 -2.946 -2.946 237 2HB LYS 31 HB2 LYS 31 -2.896 -1.193 -1.193 238 1HG LYS 31 HG1 LYS 31 -4.251 -1.401 -1.401 239 2HG LYS 31 HG2 LYS 31 -4.054 -3.154 -3.154 240 1HD LYS 31 HD1 LYS 31 -5.852 -3.353 -3.353 241 2HD LYS 31 HD2 LYS 31 -5.042 -2.381 -2.381 242 1HE LYS 31 HE1 LYS 31 -5.804 -0.453 -0.453 243 2HE LYS 31 HE2 LYS 31 -7.125 -1.609 -1.609 244 1HZ LYS 31 HZ2 LYS 31 -7.116 -1.604 -1.604 245 2HZ LYS 31 HZ3 LYS 31 -6.228 -0.162 -0.162 246 3HZ LYS 31 HZ1 LYS 31 -7.786 -0.261 -0.261 247 H LEU 32 HN LEU 32 0.545 -2.812 -2.812 248 HA LEU 32 HA LEU 32 1.155 -0.340 -0.340 249 1HB LEU 32 HB1 LEU 32 2.175 -2.464 -2.464 250 2HB LEU 32 HB2 LEU 32 3.019 -2.577 -2.577 251 HG LEU 32 HG LEU 32 4.194 -0.453 -0.453 252 1HD1 LEU 32 HD12 LEU 32 2.549 -0.652 -0.652 253 2HD1 LEU 32 HD13 LEU 32 4.027 0.307 0.307 254 3HD1 LEU 32 HD11 LEU 32 2.661 0.703 0.703 255 1HD2 LEU 32 HD23 LEU 32 4.393 -2.901 -2.901 256 2HD2 LEU 32 HD21 LEU 32 5.631 -2.087 -2.087 257 3HD2 LEU 32 HD22 LEU 32 5.219 -1.486 -1.486 258 H LYS 33 HN LYS 33 2.323 -1.729 -1.729 259 HA LYS 33 HA LYS 33 3.938 0.592 0.592 260 1HB LYS 33 HB1 LYS 33 3.769 -2.014 -2.014 261 2HB LYS 33 HB2 LYS 33 3.142 -1.050 -1.050 262 1HG LYS 33 HG1 LYS 33 5.160 0.393 0.393 263 2HG LYS 33 HG2 LYS 33 5.790 -0.627 -0.627 264 1HD LYS 33 HD1 LYS 33 6.158 -2.435 -2.435 265 2HD LYS 33 HD2 LYS 33 4.957 -1.883 -1.883 266 1HE LYS 33 HE1 LYS 33 7.010 -1.396 -1.396 267 2HE LYS 33 HE2 LYS 33 6.546 0.147 0.147 268 1HZ LYS 33 HZ2 LYS 33 7.912 -0.480 -0.480 269 2HZ LYS 33 HZ3 LYS 33 8.469 -1.832 -1.832 270 3HZ LYS 33 HZ1 LYS 33 8.813 -0.268 -0.268 271 H ALA 34 HN ALA 34 0.675 0.314 0.314 272 HA ALA 34 HA ALA 34 0.044 1.715 1.715 273 1HB ALA 34 HB1 ALA 34 -1.386 -0.015 -0.015 274 2HB ALA 34 HB2 ALA 34 -2.017 1.532 1.532 275 3HB ALA 34 HB3 ALA 34 -2.116 1.111 1.111 276 H GLU 35 HN GLU 35 -0.131 2.411 2.411 277 HA GLU 35 HA GLU 35 -0.877 5.183 5.183 278 1HB GLU 35 HB1 GLU 35 -1.217 3.659 3.659 279 2HB GLU 35 HB2 GLU 35 0.402 4.213 4.213 280 1HG GLU 35 HG1 GLU 35 -1.505 6.308 6.308 281 2HG GLU 35 HG2 GLU 35 -1.846 5.570 5.570 282 H ILE 36 HN ILE 36 2.131 3.448 3.448 283 HA ILE 36 HA ILE 36 3.829 5.640 5.640 284 HB ILE 36 HB ILE 36 4.450 3.170 3.170 285 1HG1 ILE 36 HG11 ILE 36 6.241 5.165 5.165 286 2HG1 ILE 36 HG12 ILE 36 6.140 4.917 4.917 287 1HG2 ILE 36 HG22 ILE 36 3.542 2.880 2.880 288 2HG2 ILE 36 HG23 ILE 36 4.994 3.710 3.710 289 3HG2 ILE 36 HG21 ILE 36 5.131 2.176 2.176 290 1HD1 ILE 36 HD12 ILE 36 6.592 2.367 2.367 291 2HD1 ILE 36 HD13 ILE 36 7.714 3.477 3.477 292 3HD1 ILE 36 HD11 ILE 36 7.717 3.319 3.319 293 H GLN 37 HN GLN 37 2.725 4.390 4.390 294 HA GLN 37 HA GLN 37 4.256 5.944 5.944 295 1HB GLN 37 HB1 GLN 37 1.732 4.533 4.533 296 2HB GLN 37 HB2 GLN 37 1.643 6.031 6.031 297 1HG GLN 37 HG1 GLN 37 3.409 5.401 5.401 298 2HG GLN 37 HG2 GLN 37 4.033 4.216 4.216 299 1HE2 GLN 37 HE22 GLN 37 2.209 1.614 1.614 300 2HE2 GLN 37 HE21 GLN 37 3.566 2.101 2.101 301 H LYS 38 HN LYS 38 1.149 6.901 6.901 302 HA LYS 38 HA LYS 38 1.191 9.563 9.563 303 1HB LYS 38 HB1 LYS 38 -0.355 8.073 8.073 304 2HB LYS 38 HB2 LYS 38 -0.267 9.816 9.816 305 1HG LYS 38 HG1 LYS 38 -0.721 9.427 9.427 306 2HG LYS 38 HG2 LYS 38 -1.836 8.355 8.355 307 1HD LYS 38 HD1 LYS 38 -3.096 10.096 10.096 308 2HD LYS 38 HD2 LYS 38 -1.679 10.962 10.962 309 1HE LYS 38 HE1 LYS 38 -1.251 11.923 11.923 310 2HE LYS 38 HE2 LYS 38 -2.365 10.815 10.815 311 1HZ LYS 38 HZ2 LYS 38 -4.042 11.908 11.908 312 2HZ LYS 38 HZ3 LYS 38 -2.936 13.196 13.196 313 3HZ LYS 38 HZ1 LYS 38 -3.685 12.638 12.638 314 1HN NH2 39 1HN NH2 39 1.415 9.144 9.144 315 2HN NH2 39 2HN NH2 39 3.093 9.404 9.404 Start of MODEL 7 1 1H2 SIN 0 1H2 SIN 0 -16.070 0.152 0.152 2 2H2 SIN 0 2H2 SIN 0 -16.798 0.495 0.495 3 1H3 SIN 0 1H3 SIN 0 -13.927 -0.273 -0.273 4 2H3 SIN 0 2H3 SIN 0 -14.307 1.308 1.308 5 H ASP 1 HN ASP 1 -14.282 2.838 2.838 6 HA ASP 1 HA ASP 1 -12.318 0.806 0.806 7 1HB ASP 1 HB1 ASP 1 -11.156 1.299 1.299 8 2HB ASP 1 HB2 ASP 1 -12.579 0.255 0.255 9 H TRP 2 HN TRP 2 -13.236 3.971 3.971 10 HA TRP 2 HA TRP 2 -10.936 5.484 5.484 11 1HB TRP 2 HB1 TRP 2 -11.830 7.120 7.120 12 2HB TRP 2 HB2 TRP 2 -13.181 6.394 6.394 13 HD1 TRP 2 HD1 TRP 2 -14.467 4.376 4.376 14 HE1 TRP 2 HE1 TRP 2 -14.957 4.067 4.067 15 HE3 TRP 2 HE3 TRP 2 -11.006 7.563 7.563 16 HZ2 TRP 2 HZ2 TRP 2 -13.983 5.055 5.055 17 HZ3 TRP 2 HZ3 TRP 2 -10.802 7.868 7.868 18 HH2 TRP 2 HH2 TRP 2 -12.287 6.616 6.616 19 H LEU 3 HN LEU 3 -11.730 3.429 3.429 20 HA LEU 3 HA LEU 3 -9.732 4.327 4.327 21 1HB LEU 3 HB1 LEU 3 -11.565 2.173 2.173 22 2HB LEU 3 HB2 LEU 3 -9.972 1.469 1.469 23 HG LEU 3 HG LEU 3 -10.062 3.780 3.780 24 1HD1 LEU 3 HD11 LEU 3 -12.639 3.413 3.413 25 2HD1 LEU 3 HD12 LEU 3 -12.498 2.199 2.199 26 3HD1 LEU 3 HD13 LEU 3 -12.113 3.886 3.886 27 1HD2 LEU 3 HD21 LEU 3 -9.522 1.044 1.044 28 2HD2 LEU 3 HD22 LEU 3 -9.278 2.269 2.269 29 3HD2 LEU 3 HD23 LEU 3 -10.782 1.348 1.348 30 H LYS 4 HN LYS 4 -9.500 2.078 2.078 31 HA LYS 4 HA LYS 4 -6.961 0.988 0.988 32 1HB LYS 4 HB1 LYS 4 -8.688 1.272 1.272 33 2HB LYS 4 HB2 LYS 4 -7.142 1.949 1.949 34 1HG LYS 4 HG1 LYS 4 -7.123 -0.425 -0.425 35 2HG LYS 4 HG2 LYS 4 -6.029 -0.138 -0.138 36 1HD LYS 4 HD1 LYS 4 -7.225 -1.563 -1.563 37 2HD LYS 4 HD2 LYS 4 -8.659 -0.559 -0.559 38 1HE LYS 4 HE1 LYS 4 -7.727 -2.894 -2.894 39 2HE LYS 4 HE2 LYS 4 -9.280 -2.679 -2.679 40 1HZ LYS 4 HZ1 LYS 4 -9.157 -0.525 -0.525 41 2HZ LYS 4 HZ2 LYS 4 -8.387 -1.705 -1.705 42 3HZ LYS 4 HZ3 LYS 4 -9.964 -1.968 -1.968 43 H ALA 5 HN ALA 5 -7.848 4.223 4.223 44 HA ALA 5 HA ALA 5 -5.116 5.122 5.122 45 1HB ALA 5 HB3 ALA 5 -7.790 6.503 6.503 46 2HB ALA 5 HB1 ALA 5 -6.292 7.431 7.431 47 3HB ALA 5 HB2 ALA 5 -6.748 6.396 6.396 48 H ARG 6 HN ARG 6 -7.484 5.232 5.232 49 HA ARG 6 HA ARG 6 -6.165 6.906 6.906 50 1HB ARG 6 HB1 ARG 6 -7.832 4.412 4.412 51 2HB ARG 6 HB2 ARG 6 -7.221 5.357 5.357 52 1HG ARG 6 HG1 ARG 6 -8.685 6.767 6.767 53 2HG ARG 6 HG2 ARG 6 -9.612 5.863 5.863 54 1HD ARG 6 HD1 ARG 6 -8.964 8.425 8.425 55 2HD ARG 6 HD2 ARG 6 -9.021 7.279 7.279 56 HE ARG 6 HE ARG 6 -6.524 7.058 7.058 57 1HH1 ARG 6 HH21 ARG 6 -6.981 8.823 8.823 58 2HH1 ARG 6 HH22 ARG 6 -6.147 10.255 10.255 59 1HH2 ARG 6 HH11 ARG 6 -5.963 9.294 9.294 60 2HH2 ARG 6 HH12 ARG 6 -5.570 10.521 10.521 61 H VAL 7 HN VAL 7 -5.544 3.526 3.526 62 HA VAL 7 HA VAL 7 -3.548 3.177 3.177 63 HB VAL 7 HB VAL 7 -3.810 1.427 1.427 64 1HG1 VAL 7 HG13 VAL 7 -2.100 1.015 1.015 65 2HG1 VAL 7 HG11 VAL 7 -3.438 0.772 0.772 66 3HG1 VAL 7 HG12 VAL 7 -3.227 -0.319 -0.319 67 1HG2 VAL 7 HG22 VAL 7 -5.784 1.807 1.807 68 2HG2 VAL 7 HG23 VAL 7 -6.096 1.661 1.661 69 3HG2 VAL 7 HG21 VAL 7 -5.622 0.241 0.241 70 H GLU 8 HN GLU 8 -3.570 4.018 4.018 71 HA GLU 8 HA GLU 8 -0.785 3.632 3.632 72 1HB GLU 8 HB1 GLU 8 -3.041 5.034 5.034 73 2HB GLU 8 HB2 GLU 8 -1.454 5.722 5.722 74 1HG GLU 8 HG1 GLU 8 -0.637 3.571 3.571 75 2HG GLU 8 HG2 GLU 8 -2.132 2.778 2.778 76 H GLN 9 HN GLN 9 -2.495 6.726 6.726 77 HA GLN 9 HA GLN 9 -0.237 8.357 8.357 78 1HB GLN 9 HB1 GLN 9 -2.633 9.124 9.124 79 2HB GLN 9 HB2 GLN 9 -2.742 8.572 8.572 80 1HG GLN 9 HG1 GLN 9 -2.136 10.770 10.770 81 2HG GLN 9 HG2 GLN 9 -0.528 10.057 10.057 82 1HE2 GLN 9 HE22 GLN 9 0.142 12.401 12.401 83 2HE2 GLN 9 HE21 GLN 9 0.599 11.757 11.757 84 H GLU 10 HN GLU 10 -1.632 6.117 6.117 85 HA GLU 10 HA GLU 10 -0.153 7.023 7.023 86 1HB GLU 10 HB1 GLU 10 -1.952 4.880 4.880 87 2HB GLU 10 HB2 GLU 10 -0.545 4.214 4.214 88 1HG GLU 10 HG1 GLU 10 -0.866 6.199 6.199 89 2HG GLU 10 HG2 GLU 10 -2.484 6.315 6.315 90 H LEU 11 HN LEU 11 0.459 4.200 4.200 91 HA LEU 11 HA LEU 11 2.976 3.519 3.519 92 1HB LEU 11 HB1 LEU 11 1.956 3.208 3.208 93 2HB LEU 11 HB2 LEU 11 3.401 2.418 2.418 94 HG LEU 11 HG LEU 11 0.667 2.126 2.126 95 1HD1 LEU 11 HD11 LEU 11 1.917 0.747 0.747 96 2HD1 LEU 11 HD12 LEU 11 1.110 -0.279 -0.279 97 3HD1 LEU 11 HD13 LEU 11 0.213 1.003 1.003 98 1HD2 LEU 11 HD21 LEU 11 3.344 1.364 1.364 99 2HD2 LEU 11 HD22 LEU 11 1.848 1.067 1.067 100 3HD2 LEU 11 HD23 LEU 11 2.405 -0.094 -0.094 101 H GLN 12 HN GLN 12 2.087 6.160 6.160 102 HA GLN 12 HA GLN 12 4.603 6.668 6.668 103 1HB GLN 12 HB1 GLN 12 2.159 7.834 7.834 104 2HB GLN 12 HB2 GLN 12 3.005 9.020 9.020 105 1HG GLN 12 HG1 GLN 12 4.389 9.646 9.646 106 2HG GLN 12 HG2 GLN 12 4.521 8.003 8.003 107 1HE2 GLN 12 HE22 GLN 12 2.395 8.977 8.977 108 2HE2 GLN 12 HE21 GLN 12 3.893 8.326 8.326 109 H ALA 13 HN ALA 13 3.240 8.051 8.051 110 HA ALA 13 HA ALA 13 5.741 9.366 9.366 111 1HB ALA 13 HB3 ALA 13 3.238 9.867 9.867 112 2HB ALA 13 HB1 ALA 13 3.646 8.778 8.778 113 3HB ALA 13 HB2 ALA 13 4.585 10.250 10.250 114 H LEU 14 HN LEU 14 4.276 6.255 6.255 115 HA LEU 14 HA LEU 14 5.851 5.565 5.565 116 1HB LEU 14 HB1 LEU 14 3.839 4.339 4.339 117 2HB LEU 14 HB2 LEU 14 5.230 3.362 3.362 118 HG LEU 14 HG LEU 14 5.629 3.690 3.690 119 1HD1 LEU 14 HD13 LEU 14 3.219 4.690 4.690 120 2HD1 LEU 14 HD11 LEU 14 2.708 3.014 3.014 121 3HD1 LEU 14 HD12 LEU 14 3.598 3.497 3.497 122 1HD2 LEU 14 HD22 LEU 14 4.159 1.496 1.496 123 2HD2 LEU 14 HD23 LEU 14 5.896 1.593 1.593 124 3HD2 LEU 14 HD21 LEU 14 4.793 1.328 1.328 125 H GLU 15 HN GLU 15 6.444 5.111 5.111 126 HA GLU 15 HA GLU 15 9.017 3.815 3.815 127 1HB GLU 15 HB1 GLU 15 9.272 3.877 3.877 128 2HB GLU 15 HB2 GLU 15 7.634 3.356 3.356 129 1HG GLU 15 HG1 GLU 15 6.686 5.353 5.353 130 2HG GLU 15 HG2 GLU 15 8.150 6.283 6.283 131 H ALA 16 HN ALA 16 7.879 7.062 7.062 132 HA ALA 16 HA ALA 16 10.040 8.479 8.479 133 1HB ALA 16 HB1 ALA 16 7.836 9.372 9.372 134 2HB ALA 16 HB2 ALA 16 8.684 9.348 9.348 135 3HB ALA 16 HB3 ALA 16 9.283 10.354 10.354 136 H ARG 17 HN ARG 17 9.653 7.627 7.627 137 HA ARG 17 HA ARG 17 12.613 7.346 7.346 138 1HB ARG 17 HB1 ARG 17 10.962 9.390 9.390 139 2HB ARG 17 HB2 ARG 17 11.985 8.485 8.485 140 1HG ARG 17 HG1 ARG 17 13.968 9.049 9.049 141 2HG ARG 17 HG2 ARG 17 13.018 9.712 9.712 142 1HD ARG 17 HD1 ARG 17 12.200 11.511 11.511 143 2HD ARG 17 HD2 ARG 17 13.045 10.817 10.817 144 HE ARG 17 HE ARG 17 14.412 12.023 12.023 145 1HH1 ARG 17 HH21 ARG 17 14.876 10.213 10.213 146 2HH1 ARG 17 HH22 ARG 17 16.155 11.199 11.199 147 1HH2 ARG 17 HH11 ARG 17 15.821 13.642 13.642 148 2HH2 ARG 17 HH12 ARG 17 16.691 13.140 13.140 149 H GLY 18 HN GLY 18 11.476 5.069 5.069 150 1HA GLY 18 HA1 GLY 18 10.277 4.197 4.197 151 2HA GLY 18 HA2 GLY 18 10.603 3.174 3.174 152 H THR 19 HN THR 19 12.210 1.721 1.721 153 HA THR 19 HA THR 19 14.800 2.244 2.244 154 HB THR 19 HB THR 19 14.131 2.839 2.839 155 HG1 THR 19 HG1 THR 19 15.513 0.831 0.831 156 1HG2 THR 19 HG23 THR 19 11.924 0.931 0.931 157 2HG2 THR 19 HG21 THR 19 12.429 1.076 1.076 158 3HG2 THR 19 HG22 THR 19 11.880 2.501 2.501 159 H ASP 20 HN ASP 20 15.120 0.650 0.650 160 HA ASP 20 HA ASP 20 15.510 -1.537 -1.537 161 1HB ASP 20 HB1 ASP 20 15.417 -1.770 -1.770 162 2HB ASP 20 HB2 ASP 20 15.176 -3.269 -3.269 163 H SER 21 HN SER 21 13.202 -0.860 -0.860 164 HA SER 21 HA SER 21 11.581 -3.202 -3.202 165 1HB SER 21 HB1 SER 21 10.751 -0.977 -0.977 166 2HB SER 21 HB2 SER 21 9.532 -1.980 -1.980 167 HG SER 21 HG SER 21 10.042 -3.593 -3.593 168 H ASN 22 HN ASN 22 12.680 -1.469 -1.469 169 HA ASN 22 HA ASN 22 10.329 0.020 0.020 170 1HB ASN 22 HB1 ASN 22 11.863 1.143 1.143 171 2HB ASN 22 HB2 ASN 22 12.616 1.109 1.109 172 1HD2 ASN 22 HD21 ASN 22 12.938 0.052 0.052 173 2HD2 ASN 22 HD22 ASN 22 14.377 -0.826 -0.826 174 H ALA 23 HN ALA 23 11.061 -2.990 -2.990 175 HA ALA 23 HA ALA 23 10.571 -3.378 -3.378 176 1HB ALA 23 HB3 ALA 23 12.242 -4.941 -4.941 177 2HB ALA 23 HB1 ALA 23 11.590 -5.721 -5.721 178 3HB ALA 23 HB2 ALA 23 12.683 -4.346 -4.346 179 H GLU 24 HN GLU 24 9.887 -4.562 -4.562 180 HA GLU 24 HA GLU 24 8.019 -6.581 -6.581 181 1HB GLU 24 HB1 GLU 24 8.231 -4.820 -4.820 182 2HB GLU 24 HB2 GLU 24 7.087 -6.155 -6.155 183 1HG GLU 24 HG1 GLU 24 8.793 -7.399 -7.399 184 2HG GLU 24 HG2 GLU 24 9.417 -7.359 -7.359 185 H LEU 25 HN LEU 25 7.798 -3.157 -3.157 186 HA LEU 25 HA LEU 25 5.054 -2.671 -2.671 187 1HB LEU 25 HB1 LEU 25 6.993 -1.459 -1.459 188 2HB LEU 25 HB2 LEU 25 5.364 -0.836 -0.836 189 HG LEU 25 HG LEU 25 7.290 -1.257 -1.257 190 1HD1 LEU 25 HD12 LEU 25 8.283 0.249 0.249 191 2HD1 LEU 25 HD13 LEU 25 6.909 1.327 1.327 192 3HD1 LEU 25 HD11 LEU 25 8.036 1.024 1.024 193 1HD2 LEU 25 HD21 LEU 25 4.738 0.282 0.282 194 2HD2 LEU 25 HD22 LEU 25 5.085 -0.903 -0.903 195 3HD2 LEU 25 HD23 LEU 25 5.814 0.701 0.701 196 H ARG 26 HN ARG 26 6.671 -4.317 -4.317 197 HA ARG 26 HA ARG 26 4.403 -4.194 -4.194 198 1HB ARG 26 HB1 ARG 26 6.907 -5.891 -5.891 199 2HB ARG 26 HB2 ARG 26 5.682 -6.061 -6.061 200 1HG ARG 26 HG1 ARG 26 6.931 -3.389 -3.389 201 2HG ARG 26 HG2 ARG 26 7.656 -4.489 -4.489 202 1HD ARG 26 HD1 ARG 26 6.175 -3.844 -3.844 203 2HD ARG 26 HD2 ARG 26 4.826 -4.254 -4.254 204 HE ARG 26 HE ARG 26 5.710 -1.598 -1.598 205 1HH1 ARG 26 HH21 ARG 26 6.530 -0.863 -0.863 206 2HH1 ARG 26 HH22 ARG 26 5.152 -0.806 -0.806 207 1HH2 ARG 26 HH11 ARG 26 3.157 -2.732 -2.732 208 2HH2 ARG 26 HH12 ARG 26 3.243 -1.863 -1.863 209 H ALA 27 HN ALA 27 5.659 -6.583 -6.583 210 HA ALA 27 HA ALA 27 3.720 -8.603 -8.603 211 1HB ALA 27 HB3 ALA 27 5.925 -8.893 -8.893 212 2HB ALA 27 HB1 ALA 27 5.074 -8.252 -8.252 213 3HB ALA 27 HB2 ALA 27 4.529 -9.751 -9.751 214 H MET 28 HN MET 28 3.595 -5.701 -5.701 215 HA MET 28 HA MET 28 1.496 -6.398 -6.398 216 1HB MET 28 HB1 MET 28 2.999 -4.240 -4.240 217 2HB MET 28 HB2 MET 28 1.690 -3.643 -3.643 218 1HG MET 28 HG1 MET 28 0.265 -3.431 -3.431 219 2HG MET 28 HG2 MET 28 0.784 -4.956 -4.956 220 1HE MET 28 HE1 MET 28 0.439 -4.235 -4.235 221 2HE MET 28 HE2 MET 28 2.053 -4.640 -4.640 222 3HE MET 28 HE3 MET 28 1.345 -3.079 -3.079 223 H GLU 29 HN GLU 29 1.480 -5.561 -5.561 224 HA GLU 29 HA GLU 29 -1.194 -4.753 -4.753 225 1HB GLU 29 HB1 GLU 29 0.953 -5.632 -5.632 226 2HB GLU 29 HB2 GLU 29 -0.493 -6.523 -6.523 227 1HG GLU 29 HG1 GLU 29 -1.732 -4.439 -4.439 228 2HG GLU 29 HG2 GLU 29 -0.360 -3.510 -3.510 229 H ALA 30 HN ALA 30 0.136 -8.057 -8.057 230 HA ALA 30 HA ALA 30 -2.216 -9.490 -9.490 231 1HB ALA 30 HB3 ALA 30 0.122 -10.096 -10.096 232 2HB ALA 30 HB1 ALA 30 -1.176 -11.258 -11.258 233 3HB ALA 30 HB2 ALA 30 -0.180 -10.709 -10.709 234 H LYS 31 HN LYS 31 -1.076 -8.257 -8.257 235 HA LYS 31 HA LYS 31 -3.438 -9.235 -9.235 236 1HB LYS 31 HB1 LYS 31 -1.151 -7.436 -7.436 237 2HB LYS 31 HB2 LYS 31 -2.500 -7.786 -7.786 238 1HG LYS 31 HG1 LYS 31 -1.289 -9.606 -9.606 239 2HG LYS 31 HG2 LYS 31 -1.813 -10.295 -10.295 240 1HD LYS 31 HD1 LYS 31 0.203 -9.649 -9.649 241 2HD LYS 31 HD2 LYS 31 0.650 -8.555 -8.555 242 1HE LYS 31 HE1 LYS 31 0.300 -11.505 -11.505 243 2HE LYS 31 HE2 LYS 31 1.821 -10.879 -10.879 244 1HZ LYS 31 HZ2 LYS 31 0.740 -9.413 -9.413 245 2HZ LYS 31 HZ3 LYS 31 1.212 -11.006 -11.006 246 3HZ LYS 31 HZ1 LYS 31 2.333 -9.919 -9.919 247 H LEU 32 HN LEU 32 -2.705 -6.448 -6.448 248 HA LEU 32 HA LEU 32 -4.190 -4.414 -4.414 249 1HB LEU 32 HB1 LEU 32 -2.967 -3.889 -3.889 250 2HB LEU 32 HB2 LEU 32 -3.850 -5.093 -5.093 251 HG LEU 32 HG LEU 32 -5.926 -3.802 -3.802 252 1HD1 LEU 32 HD13 LEU 32 -5.104 -2.846 -2.846 253 2HD1 LEU 32 HD11 LEU 32 -4.288 -1.620 -1.620 254 3HD1 LEU 32 HD12 LEU 32 -6.043 -1.778 -1.778 255 1HD2 LEU 32 HD21 LEU 32 -3.498 -2.320 -2.320 256 2HD2 LEU 32 HD22 LEU 32 -4.705 -3.208 -3.208 257 3HD2 LEU 32 HD23 LEU 32 -5.129 -1.672 -1.672 258 H LYS 33 HN LYS 33 -5.357 -7.122 -7.122 259 HA LYS 33 HA LYS 33 -8.078 -6.268 -6.268 260 1HB LYS 33 HB1 LYS 33 -6.603 -8.422 -8.422 261 2HB LYS 33 HB2 LYS 33 -7.759 -9.166 -9.166 262 1HG LYS 33 HG1 LYS 33 -9.566 -7.802 -7.802 263 2HG LYS 33 HG2 LYS 33 -8.360 -7.352 -7.352 264 1HD LYS 33 HD1 LYS 33 -8.078 -9.624 -9.624 265 2HD LYS 33 HD2 LYS 33 -8.968 -10.233 -10.233 266 1HE LYS 33 HE1 LYS 33 -10.506 -10.336 -10.336 267 2HE LYS 33 HE2 LYS 33 -10.971 -8.904 -8.904 268 1HZ LYS 33 HZ1 LYS 33 -9.495 -7.627 -7.627 269 2HZ LYS 33 HZ2 LYS 33 -9.419 -9.025 -9.025 270 3HZ LYS 33 HZ3 LYS 33 -10.910 -8.259 -8.259 271 H ALA 34 HN ALA 34 -6.457 -8.532 -8.532 272 HA ALA 34 HA ALA 34 -8.750 -9.071 -9.071 273 1HB ALA 34 HB1 ALA 34 -6.225 -10.024 -10.024 274 2HB ALA 34 HB2 ALA 34 -6.109 -8.925 -8.925 275 3HB ALA 34 HB3 ALA 34 -7.306 -10.219 -10.219 276 H GLU 35 HN GLU 35 -6.910 -6.205 -6.205 277 HA GLU 35 HA GLU 35 -7.481 -5.193 -5.193 278 1HB GLU 35 HB1 GLU 35 -5.464 -4.533 -4.533 279 2HB GLU 35 HB2 GLU 35 -6.580 -3.596 -3.596 280 1HG GLU 35 HG1 GLU 35 -7.173 -2.185 -2.185 281 2HG GLU 35 HG2 GLU 35 -6.405 -3.262 -3.262 282 H ILE 36 HN ILE 36 -8.840 -4.908 -4.908 283 HA ILE 36 HA ILE 36 -10.568 -2.718 -2.718 284 HB ILE 36 HB ILE 36 -11.281 -5.268 -5.268 285 1HG1 ILE 36 HG11 ILE 36 -9.090 -4.685 -4.685 286 2HG1 ILE 36 HG12 ILE 36 -10.199 -3.996 -3.996 287 1HG2 ILE 36 HG21 ILE 36 -12.526 -2.689 -2.689 288 2HG2 ILE 36 HG22 ILE 36 -11.985 -2.846 -2.846 289 3HG2 ILE 36 HG23 ILE 36 -13.071 -4.051 -4.051 290 1HD1 ILE 36 HD13 ILE 36 -9.025 -2.465 -2.465 291 2HD1 ILE 36 HD11 ILE 36 -8.396 -2.405 -2.405 292 3HD1 ILE 36 HD12 ILE 36 -10.017 -1.802 -1.802 293 H GLN 37 HN GLN 37 -10.806 -5.986 -5.986 294 HA GLN 37 HA GLN 37 -13.536 -6.125 -6.125 295 1HB GLN 37 HB1 GLN 37 -11.649 -7.865 -7.865 296 2HB GLN 37 HB2 GLN 37 -11.406 -7.041 -7.041 297 1HG GLN 37 HG1 GLN 37 -13.337 -7.868 -7.868 298 2HG GLN 37 HG2 GLN 37 -14.225 -7.652 -7.652 299 1HE2 GLN 37 HE22 GLN 37 -13.912 -11.317 -11.317 300 2HE2 GLN 37 HE21 GLN 37 -14.711 -10.035 -10.035 301 H LYS 38 HN LYS 38 -10.899 -4.824 -4.824 302 HA LYS 38 HA LYS 38 -12.459 -3.919 -3.919 303 1HB LYS 38 HB1 LYS 38 -10.065 -2.513 -2.513 304 2HB LYS 38 HB2 LYS 38 -10.683 -2.266 -2.266 305 1HG LYS 38 HG1 LYS 38 -10.391 -4.906 -4.906 306 2HG LYS 38 HG2 LYS 38 -9.212 -4.609 -4.609 307 1HD LYS 38 HD1 LYS 38 -8.461 -2.664 -2.664 308 2HD LYS 38 HD2 LYS 38 -9.169 -3.759 -3.759 309 1HE LYS 38 HE1 LYS 38 -7.024 -4.618 -4.618 310 2HE LYS 38 HE2 LYS 38 -7.745 -5.557 -5.557 311 1HZ LYS 38 HZ3 LYS 38 -6.946 -3.897 -3.897 312 2HZ LYS 38 HZ1 LYS 38 -6.231 -3.020 -3.020 313 3HZ LYS 38 HZ2 LYS 38 -5.660 -4.574 -4.574 314 1HN NH2 39 1HN NH2 39 -14.047 -2.239 -2.239 315 2HN NH2 39 2HN NH2 39 -12.408 -2.235 -2.235 Start of MODEL 8 1 1H2 SIN 0 1H2 SIN 0 11.585 8.641 8.641 2 2H2 SIN 0 2H2 SIN 0 12.796 9.126 9.126 3 1H3 SIN 0 1H3 SIN 0 10.768 9.202 9.202 4 2H3 SIN 0 2H3 SIN 0 11.047 10.885 10.885 5 H ASP 1 HN ASP 1 9.644 11.856 11.856 6 HA ASP 1 HA ASP 1 7.766 10.416 10.416 7 1HB ASP 1 HB1 ASP 1 6.795 12.542 12.542 8 2HB ASP 1 HB2 ASP 1 8.525 12.825 12.825 9 H TRP 2 HN TRP 2 7.411 11.984 11.984 10 HA TRP 2 HA TRP 2 4.690 11.770 11.770 11 1HB TRP 2 HB1 TRP 2 5.123 11.630 11.630 12 2HB TRP 2 HB2 TRP 2 6.394 12.632 12.632 13 HD1 TRP 2 HD1 TRP 2 8.714 11.349 11.349 14 HE1 TRP 2 HE1 TRP 2 9.897 9.424 9.424 15 HE3 TRP 2 HE3 TRP 2 4.799 9.574 9.574 16 HZ2 TRP 2 HZ2 TRP 2 9.236 7.388 7.388 17 HZ3 TRP 2 HZ3 TRP 2 5.091 7.643 7.643 18 HH2 TRP 2 HH2 TRP 2 7.306 6.550 6.550 19 H LEU 3 HN LEU 3 7.079 9.188 9.188 20 HA LEU 3 HA LEU 3 5.539 7.138 7.138 21 1HB LEU 3 HB1 LEU 3 7.826 7.219 7.219 22 2HB LEU 3 HB2 LEU 3 6.959 5.692 5.692 23 HG LEU 3 HG LEU 3 7.311 6.711 6.711 24 1HD1 LEU 3 HD12 LEU 3 9.106 8.113 8.113 25 2HD1 LEU 3 HD13 LEU 3 9.987 6.590 6.590 26 3HD1 LEU 3 HD11 LEU 3 9.593 7.253 7.253 27 1HD2 LEU 3 HD21 LEU 3 8.340 4.436 4.436 28 2HD2 LEU 3 HD22 LEU 3 7.361 4.402 4.402 29 3HD2 LEU 3 HD23 LEU 3 9.091 4.729 4.729 30 H LYS 4 HN LYS 4 5.744 8.099 8.099 31 HA LYS 4 HA LYS 4 4.093 6.156 6.156 32 1HB LYS 4 HB1 LYS 4 4.478 9.081 9.081 33 2HB LYS 4 HB2 LYS 4 3.241 8.182 8.182 34 1HG LYS 4 HG1 LYS 4 4.902 6.583 6.583 35 2HG LYS 4 HG2 LYS 4 6.150 7.345 7.345 36 1HD LYS 4 HD1 LYS 4 5.913 9.427 9.427 37 2HD LYS 4 HD2 LYS 4 4.637 8.688 8.688 38 1HE LYS 4 HE1 LYS 4 7.307 7.326 7.326 39 2HE LYS 4 HE2 LYS 4 7.120 8.697 8.697 40 1HZ LYS 4 HZ1 LYS 4 4.907 7.066 7.066 41 2HZ LYS 4 HZ2 LYS 4 6.258 6.035 6.035 42 3HZ LYS 4 HZ3 LYS 4 6.189 7.327 7.327 43 H ALA 5 HN ALA 5 3.177 8.913 8.913 44 HA ALA 5 HA ALA 5 0.317 8.502 8.502 45 1HB ALA 5 HB3 ALA 5 1.587 10.688 10.688 46 2HB ALA 5 HB1 ALA 5 1.477 10.021 10.021 47 3HB ALA 5 HB2 ALA 5 0.008 10.352 10.352 48 H ARG 6 HN ARG 6 2.703 7.665 7.665 49 HA ARG 6 HA ARG 6 0.626 6.359 6.359 50 1HB ARG 6 HB1 ARG 6 2.301 6.071 6.071 51 2HB ARG 6 HB2 ARG 6 2.568 7.676 7.676 52 1HG ARG 6 HG1 ARG 6 4.710 7.008 7.008 53 2HG ARG 6 HG2 ARG 6 4.081 6.036 6.036 54 1HD ARG 6 HD1 ARG 6 3.530 4.398 4.398 55 2HD ARG 6 HD2 ARG 6 4.980 5.201 5.201 56 HE ARG 6 HE ARG 6 5.423 4.350 4.350 57 1HH1 ARG 6 HH11 ARG 6 6.344 3.794 3.794 58 2HH1 ARG 6 HH12 ARG 6 6.721 2.115 2.115 59 1HH2 ARG 6 HH21 ARG 6 5.346 1.911 1.911 60 2HH2 ARG 6 HH22 ARG 6 6.161 1.050 1.050 61 H VAL 7 HN VAL 7 2.038 5.470 5.470 62 HA VAL 7 HA VAL 7 2.832 2.759 2.759 63 HB VAL 7 HB VAL 7 2.822 4.216 4.216 64 1HG1 VAL 7 HG12 VAL 7 2.650 1.386 1.386 65 2HG1 VAL 7 HG13 VAL 7 4.238 1.760 1.760 66 3HG1 VAL 7 HG11 VAL 7 2.781 2.230 2.230 67 1HG2 VAL 7 HG22 VAL 7 4.697 3.880 3.880 68 2HG2 VAL 7 HG23 VAL 7 4.914 4.762 4.762 69 3HG2 VAL 7 HG21 VAL 7 5.321 3.048 3.048 70 H GLU 8 HN GLU 8 0.760 3.875 3.875 71 HA GLU 8 HA GLU 8 -0.764 1.553 1.553 72 1HB GLU 8 HB1 GLU 8 -2.560 3.027 3.027 73 2HB GLU 8 HB2 GLU 8 -0.968 3.425 3.425 74 1HG GLU 8 HG1 GLU 8 -0.768 5.340 5.340 75 2HG GLU 8 HG2 GLU 8 -2.100 4.821 4.821 76 H GLN 9 HN GLN 9 -0.865 3.918 3.918 77 HA GLN 9 HA GLN 9 -3.489 3.332 3.332 78 1HB GLN 9 HB1 GLN 9 -1.014 4.542 4.542 79 2HB GLN 9 HB2 GLN 9 -2.468 4.259 4.259 80 1HG GLN 9 HG1 GLN 9 -3.779 5.676 5.676 81 2HG GLN 9 HG2 GLN 9 -2.457 5.802 5.802 82 1HE2 GLN 9 HE22 GLN 9 -2.242 8.902 8.902 83 2HE2 GLN 9 HE21 GLN 9 -3.251 8.235 8.235 84 H GLU 10 HN GLU 10 -0.267 2.228 2.228 85 HA GLU 10 HA GLU 10 -1.288 0.376 0.376 86 1HB GLU 10 HB1 GLU 10 0.925 -0.412 -0.412 87 2HB GLU 10 HB2 GLU 10 1.132 1.260 1.260 88 1HG GLU 10 HG1 GLU 10 1.242 0.380 0.380 89 2HG GLU 10 HG2 GLU 10 1.341 -1.239 -1.239 90 H LEU 11 HN LEU 11 -0.429 -0.018 -0.018 91 HA LEU 11 HA LEU 11 -0.919 -2.851 -2.851 92 1HB LEU 11 HB1 LEU 11 -0.822 -0.751 -0.751 93 2HB LEU 11 HB2 LEU 11 -1.036 -2.471 -2.471 94 HG LEU 11 HG LEU 11 1.225 -1.623 -1.623 95 1HD1 LEU 11 HD12 LEU 11 0.883 -0.497 -0.497 96 2HD1 LEU 11 HD13 LEU 11 2.029 -1.818 -1.818 97 3HD1 LEU 11 HD11 LEU 11 2.377 -0.548 -0.548 98 1HD2 LEU 11 HD21 LEU 11 0.366 -4.034 -4.034 99 2HD2 LEU 11 HD22 LEU 11 2.070 -3.694 -3.694 100 3HD2 LEU 11 HD23 LEU 11 1.442 -3.635 -3.635 101 H GLN 12 HN GLN 12 -2.994 -0.099 -0.099 102 HA GLN 12 HA GLN 12 -5.214 -1.086 -1.086 103 1HB GLN 12 HB1 GLN 12 -4.669 1.122 1.122 104 2HB GLN 12 HB2 GLN 12 -6.150 0.357 0.357 105 1HG GLN 12 HG1 GLN 12 -6.813 0.319 0.319 106 2HG GLN 12 HG2 GLN 12 -5.570 1.559 1.559 107 1HE2 GLN 12 HE22 GLN 12 -7.962 3.971 3.971 108 2HE2 GLN 12 HE21 GLN 12 -6.789 3.476 3.476 109 H ALA 13 HN ALA 13 -3.969 -2.008 -2.008 110 HA ALA 13 HA ALA 13 -6.367 -3.143 -3.143 111 1HB ALA 13 HB1 ALA 13 -4.027 -2.670 -2.670 112 2HB ALA 13 HB2 ALA 13 -3.641 -4.295 -4.295 113 3HB ALA 13 HB3 ALA 13 -4.980 -4.045 -4.045 114 H LEU 14 HN LEU 14 -3.565 -4.845 -4.845 115 HA LEU 14 HA LEU 14 -5.022 -7.307 -7.307 116 1HB LEU 14 HB1 LEU 14 -2.369 -6.266 -6.266 117 2HB LEU 14 HB2 LEU 14 -3.001 -7.383 -7.383 118 HG LEU 14 HG LEU 14 -3.566 -8.951 -8.951 119 1HD1 LEU 14 HD11 LEU 14 -2.060 -6.778 -6.778 120 2HD1 LEU 14 HD12 LEU 14 -1.969 -8.441 -8.441 121 3HD1 LEU 14 HD13 LEU 14 -3.529 -7.622 -7.622 122 1HD2 LEU 14 HD22 LEU 14 -0.798 -8.182 -8.182 123 2HD2 LEU 14 HD23 LEU 14 -1.702 -9.658 -9.658 124 3HD2 LEU 14 HD21 LEU 14 -0.986 -9.408 -9.408 125 H GLU 15 HN GLU 15 -5.038 -4.367 -4.367 126 HA GLU 15 HA GLU 15 -5.734 -5.464 -5.464 127 1HB GLU 15 HB1 GLU 15 -5.350 -2.836 -2.836 128 2HB GLU 15 HB2 GLU 15 -6.789 -2.869 -2.869 129 1HG GLU 15 HG1 GLU 15 -3.989 -3.722 -3.722 130 2HG GLU 15 HG2 GLU 15 -4.850 -2.289 -2.289 131 H ALA 16 HN ALA 16 -7.429 -4.857 -4.857 132 HA ALA 16 HA ALA 16 -10.062 -4.394 -4.394 133 1HB ALA 16 HB1 ALA 16 -8.770 -5.384 -5.384 134 2HB ALA 16 HB2 ALA 16 -10.318 -6.182 -6.182 135 3HB ALA 16 HB3 ALA 16 -10.240 -4.424 -4.424 136 H ARG 17 HN ARG 17 -9.232 -7.624 -7.624 137 HA ARG 17 HA ARG 17 -10.006 -9.724 -9.724 138 1HB ARG 17 HB1 ARG 17 -8.514 -8.457 -8.457 139 2HB ARG 17 HB2 ARG 17 -9.846 -9.341 -9.341 140 1HG ARG 17 HG1 ARG 17 -8.676 -11.244 -11.244 141 2HG ARG 17 HG2 ARG 17 -8.835 -11.017 -11.017 142 1HD ARG 17 HD1 ARG 17 -6.472 -11.209 -11.209 143 2HD ARG 17 HD2 ARG 17 -6.804 -9.543 -9.543 144 HE ARG 17 HE ARG 17 -6.725 -8.934 -8.934 145 1HH1 ARG 17 HH11 ARG 17 -6.929 -12.170 -12.170 146 2HH1 ARG 17 HH12 ARG 17 -5.467 -12.406 -12.406 147 1HH2 ARG 17 HH21 ARG 17 -4.297 -9.189 -9.189 148 2HH2 ARG 17 HH22 ARG 17 -3.978 -10.718 -10.718 149 H GLY 18 HN GLY 18 -12.007 -7.492 -7.492 150 1HA GLY 18 HA1 GLY 18 -14.328 -7.356 -7.356 151 2HA GLY 18 HA2 GLY 18 -14.227 -8.912 -8.912 152 H THR 19 HN THR 19 -15.267 -8.512 -8.512 153 HA THR 19 HA THR 19 -14.433 -6.096 -6.096 154 HB THR 19 HB THR 19 -16.528 -6.501 -6.501 155 HG1 THR 19 HG1 THR 19 -16.406 -8.833 -8.833 156 1HG2 THR 19 HG23 THR 19 -16.533 -6.022 -6.022 157 2HG2 THR 19 HG21 THR 19 -18.074 -6.122 -6.122 158 3HG2 THR 19 HG22 THR 19 -16.889 -4.900 -4.900 159 H ASP 20 HN ASP 20 -12.477 -7.790 -7.790 160 HA ASP 20 HA ASP 20 -12.851 -8.931 -8.931 161 1HB ASP 20 HB1 ASP 20 -13.060 -10.603 -10.603 162 2HB ASP 20 HB2 ASP 20 -11.359 -10.757 -10.757 163 H SER 21 HN SER 21 -11.452 -6.844 -6.844 164 HA SER 21 HA SER 21 -8.830 -7.432 -7.432 165 1HB SER 21 HB1 SER 21 -9.170 -7.292 -7.292 166 2HB SER 21 HB2 SER 21 -7.944 -6.178 -6.178 167 HG SER 21 HG SER 21 -7.709 -8.769 -8.769 168 H ASN 22 HN ASN 22 -10.965 -5.626 -5.626 169 HA ASN 22 HA ASN 22 -9.932 -2.946 -2.946 170 1HB ASN 22 HB1 ASN 22 -12.492 -3.967 -3.967 171 2HB ASN 22 HB2 ASN 22 -12.058 -2.912 -2.912 172 1HD2 ASN 22 HD21 ASN 22 -12.937 -0.874 -0.874 173 2HD2 ASN 22 HD22 ASN 22 -12.904 -0.083 -0.083 174 H ALA 23 HN ALA 23 -8.612 -4.992 -4.992 175 HA ALA 23 HA ALA 23 -8.270 -3.135 -3.135 176 1HB ALA 23 HB2 ALA 23 -8.742 -6.068 -6.068 177 2HB ALA 23 HB3 ALA 23 -7.557 -5.498 -5.498 178 3HB ALA 23 HB1 ALA 23 -9.212 -4.891 -4.891 179 H GLU 24 HN GLU 24 -6.745 -5.638 -5.638 180 HA GLU 24 HA GLU 24 -4.107 -5.396 -5.396 181 1HB GLU 24 HB1 GLU 24 -5.386 -6.447 -6.447 182 2HB GLU 24 HB2 GLU 24 -3.730 -5.892 -5.892 183 1HG GLU 24 HG1 GLU 24 -4.642 -7.846 -7.846 184 2HG GLU 24 HG2 GLU 24 -3.772 -8.269 -8.269 185 H LEU 25 HN LEU 25 -5.980 -3.262 -3.262 186 HA LEU 25 HA LEU 25 -4.036 -1.836 -1.836 187 1HB LEU 25 HB1 LEU 25 -6.422 -0.674 -0.674 188 2HB LEU 25 HB2 LEU 25 -5.554 0.094 0.094 189 HG LEU 25 HG LEU 25 -6.499 -2.666 -2.666 190 1HD1 LEU 25 HD12 LEU 25 -8.420 -0.333 -0.333 191 2HD1 LEU 25 HD13 LEU 25 -8.817 -1.891 -1.891 192 3HD1 LEU 25 HD11 LEU 25 -8.413 -1.794 -1.794 193 1HD2 LEU 25 HD23 LEU 25 -5.376 -0.985 -0.985 194 2HD2 LEU 25 HD21 LEU 25 -6.827 -1.797 -1.797 195 3HD2 LEU 25 HD22 LEU 25 -6.922 -0.137 -0.137 196 H ARG 26 HN ARG 26 -4.826 -1.667 -1.667 197 HA ARG 26 HA ARG 26 -3.129 0.637 0.637 198 1HB ARG 26 HB1 ARG 26 -4.250 -1.451 -1.451 199 2HB ARG 26 HB2 ARG 26 -3.481 0.058 0.058 200 1HG ARG 26 HG1 ARG 26 -5.938 -0.119 -0.119 201 2HG ARG 26 HG2 ARG 26 -5.981 0.202 0.202 202 1HD ARG 26 HD1 ARG 26 -5.780 2.388 2.388 203 2HD ARG 26 HD2 ARG 26 -4.103 2.019 2.019 204 HE ARG 26 HE ARG 26 -4.695 2.016 2.016 205 1HH1 ARG 26 HH21 ARG 26 -7.540 1.179 1.179 206 2HH1 ARG 26 HH22 ARG 26 -8.576 2.155 2.155 207 1HH2 ARG 26 HH11 ARG 26 -5.966 3.798 3.798 208 2HH2 ARG 26 HH12 ARG 26 -7.685 3.636 3.636 209 H ALA 27 HN ALA 27 -2.768 -2.885 -2.885 210 HA ALA 27 HA ALA 27 -0.138 -2.737 -2.737 211 1HB ALA 27 HB1 ALA 27 -1.583 -4.968 -4.968 212 2HB ALA 27 HB2 ALA 27 -0.020 -5.167 -5.167 213 3HB ALA 27 HB3 ALA 27 -1.444 -4.749 -4.749 214 H MET 28 HN MET 28 -1.228 -2.040 -2.040 215 HA MET 28 HA MET 28 1.033 -3.074 -3.074 216 1HB MET 28 HB1 MET 28 -1.354 -2.304 -2.304 217 2HB MET 28 HB2 MET 28 -0.585 -0.721 -0.721 218 1HG MET 28 HG1 MET 28 -0.282 -1.729 -1.729 219 2HG MET 28 HG2 MET 28 1.274 -1.876 -1.876 220 1HE MET 28 HE2 MET 28 2.328 -3.724 -3.724 221 2HE MET 28 HE3 MET 28 1.530 -5.187 -5.187 222 3HE MET 28 HE1 MET 28 1.042 -3.607 -3.607 223 H GLU 29 HN GLU 29 0.147 0.154 0.154 224 HA GLU 29 HA GLU 29 2.290 1.659 1.659 225 1HB GLU 29 HB1 GLU 29 2.047 3.048 3.048 226 2HB GLU 29 HB2 GLU 29 0.470 2.607 2.607 227 1HG GLU 29 HG1 GLU 29 0.935 0.507 0.507 228 2HG GLU 29 HG2 GLU 29 1.748 1.811 1.811 229 H ALA 30 HN ALA 30 2.352 -0.911 -0.911 230 HA ALA 30 HA ALA 30 4.802 -0.272 -0.272 231 1HB ALA 30 HB1 ALA 30 3.173 -2.741 -2.741 232 2HB ALA 30 HB2 ALA 30 4.832 -2.933 -2.933 233 3HB ALA 30 HB3 ALA 30 3.684 -1.976 -1.976 234 H LYS 31 HN LYS 31 4.367 -2.869 -2.869 235 HA LYS 31 HA LYS 31 7.147 -2.990 -2.990 236 1HB LYS 31 HB1 LYS 31 4.632 -4.074 -4.074 237 2HB LYS 31 HB2 LYS 31 6.091 -4.092 -4.092 238 1HG LYS 31 HG1 LYS 31 6.085 -6.175 -6.175 239 2HG LYS 31 HG2 LYS 31 7.259 -5.167 -5.167 240 1HD LYS 31 HD1 LYS 31 5.484 -4.544 -4.544 241 2HD LYS 31 HD2 LYS 31 4.374 -5.641 -5.641 242 1HE LYS 31 HE1 LYS 31 5.332 -7.483 -7.483 243 2HE LYS 31 HE2 LYS 31 6.965 -6.856 -6.856 244 1HZ LYS 31 HZ2 LYS 31 6.511 -5.331 -5.331 245 2HZ LYS 31 HZ3 LYS 31 5.058 -6.167 -6.167 246 3HZ LYS 31 HZ1 LYS 31 6.540 -6.975 -6.975 247 H LEU 32 HN LEU 32 4.755 -0.722 -0.722 248 HA LEU 32 HA LEU 32 5.506 -0.016 -0.016 249 1HB LEU 32 HB1 LEU 32 3.735 0.986 0.986 250 2HB LEU 32 HB2 LEU 32 4.926 2.280 2.280 251 HG LEU 32 HG LEU 32 3.416 2.827 2.827 252 1HD1 LEU 32 HD12 LEU 32 5.940 2.096 2.096 253 2HD1 LEU 32 HD13 LEU 32 4.981 1.083 1.083 254 3HD1 LEU 32 HD11 LEU 32 4.777 2.834 2.834 255 1HD2 LEU 32 HD23 LEU 32 2.622 0.175 0.175 256 2HD2 LEU 32 HD21 LEU 32 1.943 1.348 1.348 257 3HD2 LEU 32 HD22 LEU 32 3.231 0.263 0.263 258 H LYS 33 HN LYS 33 6.753 1.280 1.280 259 HA LYS 33 HA LYS 33 8.705 2.981 2.981 260 1HB LYS 33 HB1 LYS 33 7.813 2.553 2.553 261 2HB LYS 33 HB2 LYS 33 9.431 1.851 1.851 262 1HG LYS 33 HG1 LYS 33 9.736 4.149 4.149 263 2HG LYS 33 HG2 LYS 33 10.224 4.011 4.011 264 1HD LYS 33 HD1 LYS 33 8.569 5.393 5.393 265 2HD LYS 33 HD2 LYS 33 7.362 4.503 4.503 266 1HE LYS 33 HE1 LYS 33 9.318 6.354 6.354 267 2HE LYS 33 HE2 LYS 33 7.824 6.972 6.972 268 1HZ LYS 33 HZ3 LYS 33 7.768 4.650 4.650 269 2HZ LYS 33 HZ1 LYS 33 7.832 6.223 6.223 270 3HZ LYS 33 HZ2 LYS 33 6.532 5.760 5.760 271 H ALA 34 HN ALA 34 8.597 -0.425 -0.425 272 HA ALA 34 HA ALA 34 11.446 -0.911 -0.911 273 1HB ALA 34 HB3 ALA 34 9.734 -2.614 -2.614 274 2HB ALA 34 HB1 ALA 34 9.263 -2.712 -2.712 275 3HB ALA 34 HB2 ALA 34 10.879 -3.215 -3.215 276 H GLU 35 HN GLU 35 9.126 -0.975 -0.975 277 HA GLU 35 HA GLU 35 11.294 -1.322 -1.322 278 1HB GLU 35 HB1 GLU 35 8.876 -2.170 -2.170 279 2HB GLU 35 HB2 GLU 35 8.458 -0.503 -0.503 280 1HG GLU 35 HG1 GLU 35 10.605 -0.856 -0.856 281 2HG GLU 35 HG2 GLU 35 9.986 -2.507 -2.507 282 H ILE 36 HN ILE 36 9.304 1.341 1.341 283 HA ILE 36 HA ILE 36 9.914 3.296 3.296 284 HB ILE 36 HB ILE 36 9.479 3.571 3.571 285 1HG1 ILE 36 HG11 ILE 36 7.670 4.066 4.066 286 2HG1 ILE 36 HG12 ILE 36 7.585 2.663 2.663 287 1HG2 ILE 36 HG23 ILE 36 9.956 5.596 5.596 288 2HG2 ILE 36 HG21 ILE 36 8.834 5.986 5.986 289 3HG2 ILE 36 HG22 ILE 36 10.514 5.599 5.599 290 1HD1 ILE 36 HD12 ILE 36 7.574 4.887 4.887 291 2HD1 ILE 36 HD13 ILE 36 6.500 5.329 5.329 292 3HD1 ILE 36 HD11 ILE 36 6.197 3.860 3.860 293 H GLN 37 HN GLN 37 11.957 1.830 1.830 294 HA GLN 37 HA GLN 37 13.886 3.747 3.747 295 1HB GLN 37 HB1 GLN 37 14.229 0.822 0.822 296 2HB GLN 37 HB2 GLN 37 15.560 1.828 1.828 297 1HG GLN 37 HG1 GLN 37 13.250 2.201 2.201 298 2HG GLN 37 HG2 GLN 37 13.630 0.483 0.483 299 1HE2 GLN 37 HE22 GLN 37 16.007 2.885 2.885 300 2HE2 GLN 37 HE21 GLN 37 14.541 3.420 3.420 301 H LYS 38 HN LYS 38 13.362 2.063 2.063 302 HA LYS 38 HA LYS 38 14.746 4.119 4.119 303 1HB LYS 38 HB1 LYS 38 16.611 2.779 2.779 304 2HB LYS 38 HB2 LYS 38 16.696 2.863 2.863 305 1HG LYS 38 HG1 LYS 38 15.152 0.651 0.651 306 2HG LYS 38 HG2 LYS 38 16.120 0.546 0.546 307 1HD LYS 38 HD1 LYS 38 17.310 -0.640 -0.640 308 2HD LYS 38 HD2 LYS 38 18.174 0.869 0.869 309 1HE LYS 38 HE1 LYS 38 17.881 1.475 1.475 310 2HE LYS 38 HE2 LYS 38 16.133 1.336 1.336 311 1HZ LYS 38 HZ3 LYS 38 17.619 -1.155 -1.155 312 2HZ LYS 38 HZ1 LYS 38 17.539 -0.196 -0.196 313 3HZ LYS 38 HZ2 LYS 38 16.108 -0.723 -0.723 314 1HN NH2 39 1HN NH2 39 13.373 3.465 3.465 315 2HN NH2 39 2HN NH2 39 12.265 3.541 3.541 Start of MODEL 9 1 1H2 SIN 0 1H2 SIN 0 15.708 2.460 2.460 2 2H2 SIN 0 2H2 SIN 0 13.944 2.414 2.414 3 1H3 SIN 0 1H3 SIN 0 14.641 4.155 4.155 4 2H3 SIN 0 2H3 SIN 0 15.741 4.574 4.574 5 H ASP 1 HN ASP 1 14.888 5.682 5.682 6 HA ASP 1 HA ASP 1 12.489 4.687 4.687 7 1HB ASP 1 HB1 ASP 1 13.697 7.338 7.338 8 2HB ASP 1 HB2 ASP 1 12.869 6.163 6.163 9 H TRP 2 HN TRP 2 13.104 7.658 7.658 10 HA TRP 2 HA TRP 2 10.803 9.114 9.114 11 1HB TRP 2 HB1 TRP 2 11.080 10.087 10.087 12 2HB TRP 2 HB2 TRP 2 12.699 9.684 9.684 13 HD1 TRP 2 HD1 TRP 2 13.703 7.319 7.319 14 HE1 TRP 2 HE1 TRP 2 13.406 6.122 6.122 15 HE3 TRP 2 HE3 TRP 2 9.519 9.688 9.688 16 HZ2 TRP 2 HZ2 TRP 2 11.598 6.175 6.175 17 HZ3 TRP 2 HZ3 TRP 2 8.523 9.104 9.104 18 HH2 TRP 2 HH2 TRP 2 9.558 7.350 7.350 19 H LEU 3 HN LEU 3 11.151 6.215 6.215 20 HA LEU 3 HA LEU 3 8.664 6.255 6.255 21 1HB LEU 3 HB1 LEU 3 10.535 4.080 4.080 22 2HB LEU 3 HB2 LEU 3 8.940 3.635 3.635 23 HG LEU 3 HG LEU 3 10.034 5.660 5.660 24 1HD1 LEU 3 HD11 LEU 3 12.169 4.559 4.559 25 2HD1 LEU 3 HD12 LEU 3 11.805 3.239 3.239 26 3HD1 LEU 3 HD13 LEU 3 12.124 4.857 4.857 27 1HD2 LEU 3 HD21 LEU 3 9.560 2.692 2.692 28 2HD2 LEU 3 HD22 LEU 3 8.357 3.964 3.964 29 3HD2 LEU 3 HD23 LEU 3 9.756 3.887 3.887 30 H LYS 4 HN LYS 4 9.482 4.872 4.872 31 HA LYS 4 HA LYS 4 6.996 3.763 3.763 32 1HB LYS 4 HB1 LYS 4 9.197 5.013 5.013 33 2HB LYS 4 HB2 LYS 4 7.658 4.753 4.753 34 1HG LYS 4 HG1 LYS 4 7.871 2.474 2.474 35 2HG LYS 4 HG2 LYS 4 8.641 2.485 2.485 36 1HD LYS 4 HD1 LYS 4 10.734 3.322 3.322 37 2HD LYS 4 HD2 LYS 4 9.954 3.226 3.226 38 1HE LYS 4 HE1 LYS 4 11.354 1.220 1.220 39 2HE LYS 4 HE2 LYS 4 9.655 0.814 0.814 40 1HZ LYS 4 HZ1 LYS 4 10.469 1.453 1.453 41 2HZ LYS 4 HZ2 LYS 4 11.049 -0.013 -0.013 42 3HZ LYS 4 HZ3 LYS 4 9.378 0.281 0.281 43 H ALA 5 HN ALA 5 7.921 7.139 7.139 44 HA ALA 5 HA ALA 5 5.462 8.068 8.068 45 1HB ALA 5 HB2 ALA 5 7.953 9.193 9.193 46 2HB ALA 5 HB3 ALA 5 6.898 10.028 10.028 47 3HB ALA 5 HB1 ALA 5 6.533 10.059 10.059 48 H ARG 6 HN ARG 6 6.715 7.764 7.764 49 HA ARG 6 HA ARG 6 4.242 8.887 8.887 50 1HB ARG 6 HB1 ARG 6 5.310 8.701 8.701 51 2HB ARG 6 HB2 ARG 6 6.500 9.338 9.338 52 1HG ARG 6 HG1 ARG 6 7.826 7.658 7.658 53 2HG ARG 6 HG2 ARG 6 6.854 6.623 6.623 54 1HD ARG 6 HD1 ARG 6 6.870 5.636 5.636 55 2HD ARG 6 HD2 ARG 6 5.264 6.309 6.309 56 HE ARG 6 HE ARG 6 6.647 8.363 8.363 57 1HH1 ARG 6 HH11 ARG 6 5.371 5.256 5.256 58 2HH1 ARG 6 HH12 ARG 6 5.659 5.336 5.336 59 1HH2 ARG 6 HH21 ARG 6 7.303 8.385 8.385 60 2HH2 ARG 6 HH22 ARG 6 6.753 7.106 7.106 61 H VAL 7 HN VAL 7 4.928 5.989 5.989 62 HA VAL 7 HA VAL 7 3.701 4.336 4.336 63 HB VAL 7 HB VAL 7 4.734 3.657 3.657 64 1HG1 VAL 7 HG13 VAL 7 2.825 2.210 2.210 65 2HG1 VAL 7 HG11 VAL 7 3.860 1.756 1.756 66 3HG1 VAL 7 HG12 VAL 7 4.334 1.346 1.346 67 1HG2 VAL 7 HG23 VAL 7 6.042 4.105 4.105 68 2HG2 VAL 7 HG21 VAL 7 6.735 3.393 3.393 69 3HG2 VAL 7 HG22 VAL 7 6.018 2.356 2.356 70 H GLU 8 HN GLU 8 2.977 5.479 5.479 71 HA GLU 8 HA GLU 8 0.480 4.145 4.145 72 1HB GLU 8 HB1 GLU 8 1.552 5.242 5.242 73 2HB GLU 8 HB2 GLU 8 1.419 6.812 6.812 74 1HG GLU 8 HG1 GLU 8 -0.984 6.765 6.765 75 2HG GLU 8 HG2 GLU 8 -0.975 5.080 5.080 76 H GLN 9 HN GLN 9 1.110 7.509 7.509 77 HA GLN 9 HA GLN 9 -1.560 8.122 8.122 78 1HB GLN 9 HB1 GLN 9 1.006 9.114 9.114 79 2HB GLN 9 HB2 GLN 9 -0.578 9.874 9.874 80 1HG GLN 9 HG1 GLN 9 -0.036 9.442 9.442 81 2HG GLN 9 HG2 GLN 9 1.347 10.262 10.262 82 1HE2 GLN 9 HE22 GLN 9 -0.904 13.017 13.017 83 2HE2 GLN 9 HE21 GLN 9 0.171 11.949 11.949 84 H GLU 10 HN GLU 10 0.983 6.432 6.432 85 HA GLU 10 HA GLU 10 -0.204 6.392 6.392 86 1HB GLU 10 HB1 GLU 10 2.071 5.571 5.571 87 2HB GLU 10 HB2 GLU 10 1.449 4.254 4.254 88 1HG GLU 10 HG1 GLU 10 1.787 3.264 3.264 89 2HG GLU 10 HG2 GLU 10 0.056 3.602 3.602 90 H LEU 11 HN LEU 11 -0.429 3.860 3.860 91 HA LEU 11 HA LEU 11 -2.486 2.397 2.397 92 1HB LEU 11 HB1 LEU 11 -1.916 2.460 2.460 93 2HB LEU 11 HB2 LEU 11 -2.733 1.176 1.176 94 HG LEU 11 HG LEU 11 -0.081 1.896 1.896 95 1HD1 LEU 11 HD13 LEU 11 0.197 2.142 2.142 96 2HD1 LEU 11 HD11 LEU 11 -0.243 0.440 0.440 97 3HD1 LEU 11 HD12 LEU 11 1.212 0.905 0.905 98 1HD2 LEU 11 HD21 LEU 11 -1.876 -0.391 -0.391 99 2HD2 LEU 11 HD22 LEU 11 -0.598 -0.110 -0.110 100 3HD2 LEU 11 HD23 LEU 11 -0.209 -0.816 -0.816 101 H GLN 12 HN GLN 12 -2.559 5.377 5.377 102 HA GLN 12 HA GLN 12 -5.141 5.298 5.298 103 1HB GLN 12 HB1 GLN 12 -3.337 7.101 7.101 104 2HB GLN 12 HB2 GLN 12 -3.908 7.734 7.734 105 1HG GLN 12 HG1 GLN 12 -5.985 8.347 8.347 106 2HG GLN 12 HG2 GLN 12 -5.886 7.181 7.181 107 1HE2 GLN 12 HE22 GLN 12 -4.868 10.898 10.898 108 2HE2 GLN 12 HE21 GLN 12 -5.944 10.402 10.402 109 H ALA 13 HN ALA 13 -4.102 5.850 5.850 110 HA ALA 13 HA ALA 13 -6.572 6.880 6.880 111 1HB ALA 13 HB2 ALA 13 -4.082 6.414 6.414 112 2HB ALA 13 HB3 ALA 13 -5.034 5.148 5.148 113 3HB ALA 13 HB1 ALA 13 -5.502 6.839 6.839 114 H LEU 14 HN LEU 14 -5.324 3.546 3.546 115 HA LEU 14 HA LEU 14 -7.609 2.323 2.323 116 1HB LEU 14 HB1 LEU 14 -5.158 1.463 1.463 117 2HB LEU 14 HB2 LEU 14 -6.504 0.493 0.493 118 HG LEU 14 HG LEU 14 -7.026 0.689 0.689 119 1HD1 LEU 14 HD13 LEU 14 -4.224 1.209 1.209 120 2HD1 LEU 14 HD11 LEU 14 -4.413 -0.333 -0.333 121 3HD1 LEU 14 HD12 LEU 14 -5.103 1.134 1.134 122 1HD2 LEU 14 HD22 LEU 14 -6.303 -1.300 -1.300 123 2HD2 LEU 14 HD23 LEU 14 -7.263 -1.499 -1.499 124 3HD2 LEU 14 HD21 LEU 14 -5.509 -1.673 -1.673 125 H GLU 15 HN GLU 15 -7.006 3.521 3.521 126 HA GLU 15 HA GLU 15 -9.493 2.192 2.192 127 1HB GLU 15 HB1 GLU 15 -6.983 3.092 3.092 128 2HB GLU 15 HB2 GLU 15 -8.444 3.464 3.464 129 1HG GLU 15 HG1 GLU 15 -7.914 1.304 1.304 130 2HG GLU 15 HG2 GLU 15 -9.091 0.982 0.982 131 H ALA 16 HN ALA 16 -8.697 4.961 4.961 132 HA ALA 16 HA ALA 16 -10.154 6.850 6.850 133 1HB ALA 16 HB2 ALA 16 -8.313 7.030 7.030 134 2HB ALA 16 HB3 ALA 16 -9.799 7.839 7.839 135 3HB ALA 16 HB1 ALA 16 -8.970 8.344 8.344 136 H ARG 17 HN ARG 17 -10.862 4.669 4.669 137 HA ARG 17 HA ARG 17 -13.666 5.685 5.685 138 1HB ARG 17 HB1 ARG 17 -11.929 6.062 6.062 139 2HB ARG 17 HB2 ARG 17 -12.810 4.602 4.602 140 1HG ARG 17 HG1 ARG 17 -14.937 5.732 5.732 141 2HG ARG 17 HG2 ARG 17 -14.139 7.158 7.158 142 1HD ARG 17 HD1 ARG 17 -13.602 6.095 6.095 143 2HD ARG 17 HD2 ARG 17 -14.796 7.347 7.347 144 HE ARG 17 HE ARG 17 -11.883 7.684 7.684 145 1HH1 ARG 17 HH11 ARG 17 -14.374 8.609 8.609 146 2HH1 ARG 17 HH12 ARG 17 -14.129 10.315 10.315 147 1HH2 ARG 17 HH21 ARG 17 -11.814 9.978 9.978 148 2HH2 ARG 17 HH22 ARG 17 -12.680 11.089 11.089 149 H GLY 18 HN GLY 18 -12.226 3.359 3.359 150 1HA GLY 18 HA1 GLY 18 -12.620 1.072 1.072 151 2HA GLY 18 HA2 GLY 18 -14.220 1.379 1.379 152 H THR 19 HN THR 19 -14.652 0.283 0.283 153 HA THR 19 HA THR 19 -14.296 -0.678 -0.678 154 HB THR 19 HB THR 19 -11.362 -0.059 -0.059 155 HG1 THR 19 HG1 THR 19 -13.488 1.776 1.776 156 1HG2 THR 19 HG22 THR 19 -13.510 -0.212 -0.212 157 2HG2 THR 19 HG23 THR 19 -11.961 0.569 0.569 158 3HG2 THR 19 HG21 THR 19 -12.014 -1.139 -1.139 159 H ASP 20 HN ASP 20 -14.392 -2.310 -2.310 160 HA ASP 20 HA ASP 20 -13.662 -4.370 -4.370 161 1HB ASP 20 HB1 ASP 20 -13.635 -4.452 -4.452 162 2HB ASP 20 HB2 ASP 20 -12.259 -5.385 -5.385 163 H SER 21 HN SER 21 -11.947 -2.401 -2.401 164 HA SER 21 HA SER 21 -9.253 -3.555 -3.555 165 1HB SER 21 HB1 SER 21 -8.405 -1.303 -1.303 166 2HB SER 21 HB2 SER 21 -9.325 -1.260 -1.260 167 HG SER 21 HG SER 21 -9.815 0.100 0.100 168 H ASN 22 HN ASN 22 -11.711 -3.483 -3.483 169 HA ASN 22 HA ASN 22 -9.996 -3.256 -3.256 170 1HB ASN 22 HB1 ASN 22 -12.090 -3.601 -3.601 171 2HB ASN 22 HB2 ASN 22 -12.276 -2.318 -2.318 172 1HD2 ASN 22 HD22 ASN 22 -14.647 -4.118 -4.118 173 2HD2 ASN 22 HD21 ASN 22 -13.636 -2.756 -2.756 174 H ALA 23 HN ALA 23 -10.025 -5.492 -5.492 175 HA ALA 23 HA ALA 23 -10.251 -7.761 -7.761 176 1HB ALA 23 HB2 ALA 23 -10.787 -7.565 -7.565 177 2HB ALA 23 HB3 ALA 23 -10.356 -9.117 -9.117 178 3HB ALA 23 HB1 ALA 23 -11.799 -8.263 -8.263 179 H GLU 24 HN GLU 24 -8.378 -6.504 -6.504 180 HA GLU 24 HA GLU 24 -6.227 -8.410 -8.410 181 1HB GLU 24 HB1 GLU 24 -6.255 -5.876 -5.876 182 2HB GLU 24 HB2 GLU 24 -5.073 -7.181 -7.181 183 1HG GLU 24 HG1 GLU 24 -6.825 -8.742 -8.742 184 2HG GLU 24 HG2 GLU 24 -8.050 -7.488 -7.488 185 H LEU 25 HN LEU 25 -7.181 -5.624 -5.624 186 HA LEU 25 HA LEU 25 -4.807 -4.196 -4.196 187 1HB LEU 25 HB1 LEU 25 -7.405 -4.477 -4.477 188 2HB LEU 25 HB2 LEU 25 -6.126 -4.278 -4.278 189 HG LEU 25 HG LEU 25 -6.232 -2.507 -2.507 190 1HD1 LEU 25 HD11 LEU 25 -8.458 -2.482 -2.482 191 2HD1 LEU 25 HD12 LEU 25 -7.587 -1.891 -1.891 192 3HD1 LEU 25 HD13 LEU 25 -7.625 -0.929 -0.929 193 1HD2 LEU 25 HD23 LEU 25 -5.098 -2.306 -2.306 194 2HD2 LEU 25 HD21 LEU 25 -4.201 -2.379 -2.379 195 3HD2 LEU 25 HD22 LEU 25 -5.147 -0.944 -0.944 196 H ARG 26 HN ARG 26 -5.861 -7.299 -7.299 197 HA ARG 26 HA ARG 26 -3.836 -7.438 -7.438 198 1HB ARG 26 HB1 ARG 26 -5.840 -9.272 -9.272 199 2HB ARG 26 HB2 ARG 26 -4.419 -10.042 -10.042 200 1HG ARG 26 HG1 ARG 26 -5.348 -9.764 -9.764 201 2HG ARG 26 HG2 ARG 26 -5.205 -8.019 -8.019 202 1HD ARG 26 HD1 ARG 26 -7.512 -9.591 -9.591 203 2HD ARG 26 HD2 ARG 26 -7.560 -8.943 -8.943 204 HE ARG 26 HE ARG 26 -7.523 -7.332 -7.332 205 1HH1 ARG 26 HH11 ARG 26 -6.958 -7.387 -7.387 206 2HH1 ARG 26 HH12 ARG 26 -7.686 -5.844 -5.844 207 1HH2 ARG 26 HH21 ARG 26 -8.725 -5.413 -5.413 208 2HH2 ARG 26 HH22 ARG 26 -8.687 -4.725 -4.725 209 H ALA 27 HN ALA 27 -4.107 -8.804 -8.804 210 HA ALA 27 HA ALA 27 -1.521 -10.050 -10.050 211 1HB ALA 27 HB2 ALA 27 -3.683 -9.661 -9.661 212 2HB ALA 27 HB3 ALA 27 -2.097 -9.517 -9.517 213 3HB ALA 27 HB1 ALA 27 -2.524 -10.984 -10.984 214 H MET 28 HN MET 28 -2.516 -6.795 -6.795 215 HA MET 28 HA MET 28 -0.378 -5.845 -5.845 216 1HB MET 28 HB1 MET 28 -2.452 -4.546 -4.546 217 2HB MET 28 HB2 MET 28 -1.952 -4.343 -4.343 218 1HG MET 28 HG1 MET 28 -1.253 -2.355 -2.355 219 2HG MET 28 HG2 MET 28 0.209 -3.324 -3.324 220 1HE MET 28 HE2 MET 28 1.750 -3.338 -3.338 221 2HE MET 28 HE3 MET 28 1.658 -3.023 -3.023 222 3HE MET 28 HE1 MET 28 1.311 -1.731 -1.731 223 H GLU 29 HN GLU 29 -0.725 -6.307 -6.307 224 HA GLU 29 HA GLU 29 1.519 -4.925 -4.925 225 1HB GLU 29 HB1 GLU 29 1.520 -6.399 -6.399 226 2HB GLU 29 HB2 GLU 29 -0.161 -6.294 -6.294 227 1HG GLU 29 HG1 GLU 29 0.211 -8.392 -8.392 228 2HG GLU 29 HG2 GLU 29 1.806 -8.521 -8.521 229 H ALA 30 HN ALA 30 1.402 -8.168 -8.168 230 HA ALA 30 HA ALA 30 4.184 -8.732 -8.732 231 1HB ALA 30 HB1 ALA 30 2.431 -10.419 -10.419 232 2HB ALA 30 HB2 ALA 30 2.298 -9.684 -9.684 233 3HB ALA 30 HB3 ALA 30 3.805 -10.456 -10.456 234 H LYS 31 HN LYS 31 2.324 -7.380 -7.380 235 HA LYS 31 HA LYS 31 4.483 -7.011 -7.011 236 1HB LYS 31 HB1 LYS 31 1.952 -5.392 -5.392 237 2HB LYS 31 HB2 LYS 31 3.067 -5.150 -5.150 238 1HG LYS 31 HG1 LYS 31 2.687 -7.369 -7.369 239 2HG LYS 31 HG2 LYS 31 1.848 -7.844 -7.844 240 1HD LYS 31 HD1 LYS 31 -0.043 -6.500 -6.500 241 2HD LYS 31 HD2 LYS 31 0.837 -5.603 -5.603 242 1HE LYS 31 HE1 LYS 31 0.254 -7.115 -7.115 243 2HE LYS 31 HE2 LYS 31 0.915 -8.429 -8.429 244 1HZ LYS 31 HZ2 LYS 31 -1.483 -7.535 -7.535 245 2HZ LYS 31 HZ3 LYS 31 -1.762 -7.844 -7.844 246 3HZ LYS 31 HZ1 LYS 31 -1.127 -9.063 -9.063 247 H LEU 32 HN LEU 32 3.605 -5.222 -5.222 248 HA LEU 32 HA LEU 32 4.939 -2.774 -2.774 249 1HB LEU 32 HB1 LEU 32 3.477 -3.400 -3.400 250 2HB LEU 32 HB2 LEU 32 4.925 -4.150 -4.150 251 HG LEU 32 HG LEU 32 5.889 -1.706 -1.706 252 1HD1 LEU 32 HD12 LEU 32 3.425 -1.129 -1.129 253 2HD1 LEU 32 HD13 LEU 32 3.199 -1.126 -1.126 254 3HD1 LEU 32 HD11 LEU 32 4.327 0.007 0.007 255 1HD2 LEU 32 HD22 LEU 32 4.640 -2.502 -2.502 256 2HD2 LEU 32 HD23 LEU 32 6.317 -2.750 -2.750 257 3HD2 LEU 32 HD21 LEU 32 5.709 -1.116 -1.116 258 H LYS 33 HN LYS 33 6.243 -5.484 -5.484 259 HA LYS 33 HA LYS 33 8.925 -4.551 -4.551 260 1HB LYS 33 HB1 LYS 33 7.511 -6.950 -6.950 261 2HB LYS 33 HB2 LYS 33 9.076 -7.346 -7.346 262 1HG LYS 33 HG1 LYS 33 9.472 -5.068 -5.068 263 2HG LYS 33 HG2 LYS 33 8.509 -6.212 -6.212 264 1HD LYS 33 HD1 LYS 33 10.632 -7.011 -7.011 265 2HD LYS 33 HD2 LYS 33 10.276 -7.948 -7.948 266 1HE LYS 33 HE1 LYS 33 12.448 -7.022 -7.022 267 2HE LYS 33 HE2 LYS 33 11.354 -6.028 -6.028 268 1HZ LYS 33 HZ3 LYS 33 12.172 -5.345 -5.345 269 2HZ LYS 33 HZ1 LYS 33 12.979 -4.771 -4.771 270 3HZ LYS 33 HZ2 LYS 33 11.353 -4.356 -4.356 271 H ALA 34 HN ALA 34 7.222 -6.808 -6.808 272 HA ALA 34 HA ALA 34 9.408 -7.624 -7.624 273 1HB ALA 34 HB2 ALA 34 6.478 -7.408 -7.408 274 2HB ALA 34 HB3 ALA 34 7.432 -7.440 -7.440 275 3HB ALA 34 HB1 ALA 34 7.559 -8.764 -8.764 276 H GLU 35 HN GLU 35 7.794 -4.544 -4.544 277 HA GLU 35 HA GLU 35 8.815 -3.577 -3.577 278 1HB GLU 35 HB1 GLU 35 6.787 -2.736 -2.736 279 2HB GLU 35 HB2 GLU 35 8.046 -1.678 -1.678 280 1HG GLU 35 HG1 GLU 35 8.084 -0.427 -0.427 281 2HG GLU 35 HG2 GLU 35 8.084 -1.853 -1.853 282 H ILE 36 HN ILE 36 9.535 -2.602 -2.602 283 HA ILE 36 HA ILE 36 11.770 -1.028 -1.028 284 HB ILE 36 HB ILE 36 11.719 -3.127 -3.127 285 1HG1 ILE 36 HG11 ILE 36 9.521 -2.220 -2.220 286 2HG1 ILE 36 HG12 ILE 36 10.445 -1.255 -1.255 287 1HG2 ILE 36 HG23 ILE 36 12.805 -0.299 -0.299 288 2HG2 ILE 36 HG21 ILE 36 12.707 -1.153 -1.153 289 3HG2 ILE 36 HG22 ILE 36 13.729 -1.781 -1.781 290 1HD1 ILE 36 HD13 ILE 36 10.833 0.139 0.139 291 2HD1 ILE 36 HD11 ILE 36 9.185 -0.455 -0.455 292 3HD1 ILE 36 HD12 ILE 36 9.600 0.523 0.523 293 H GLN 37 HN GLN 37 11.553 -4.533 -4.533 294 HA GLN 37 HA GLN 37 14.286 -5.213 -5.213 295 1HB GLN 37 HB1 GLN 37 12.552 -6.925 -6.925 296 2HB GLN 37 HB2 GLN 37 12.006 -6.373 -6.373 297 1HG GLN 37 HG1 GLN 37 13.937 -7.177 -7.177 298 2HG GLN 37 HG2 GLN 37 14.865 -7.225 -7.225 299 1HE2 GLN 37 HE22 GLN 37 14.152 -10.728 -10.728 300 2HE2 GLN 37 HE21 GLN 37 15.332 -9.549 -9.549 301 H LYS 38 HN LYS 38 12.372 -4.964 -4.964 302 HA LYS 38 HA LYS 38 14.735 -4.434 -4.434 303 1HB LYS 38 HB1 LYS 38 11.814 -4.644 -4.644 304 2HB LYS 38 HB2 LYS 38 12.748 -3.696 -3.696 305 1HG LYS 38 HG1 LYS 38 14.139 -6.149 -6.149 306 2HG LYS 38 HG2 LYS 38 12.515 -6.498 -6.498 307 1HD LYS 38 HD1 LYS 38 14.554 -4.732 -4.732 308 2HD LYS 38 HD2 LYS 38 14.159 -6.388 -6.388 309 1HE LYS 38 HE1 LYS 38 11.771 -4.732 -4.732 310 2HE LYS 38 HE2 LYS 38 12.893 -4.076 -4.076 311 1HZ LYS 38 HZ3 LYS 38 12.931 -6.725 -6.725 312 2HZ LYS 38 HZ1 LYS 38 11.309 -6.475 -6.475 313 3HZ LYS 38 HZ2 LYS 38 12.001 -5.576 -5.576 314 1HN NH2 39 1HN NH2 39 15.529 -2.240 -2.240 315 2HN NH2 39 2HN NH2 39 14.264 -1.216 -1.216 Start of MODEL 10 1 1H2 SIN 0 1H2 SIN 0 -16.842 0.088 0.088 2 2H2 SIN 0 2H2 SIN 0 -16.354 -1.391 -1.391 3 1H3 SIN 0 1H3 SIN 0 -14.283 -0.585 -0.585 4 2H3 SIN 0 2H3 SIN 0 -14.920 0.941 0.941 5 H ASP 1 HN ASP 1 -14.478 2.692 2.692 6 HA ASP 1 HA ASP 1 -12.751 2.079 2.079 7 1HB ASP 1 HB1 ASP 1 -14.873 2.567 2.567 8 2HB ASP 1 HB2 ASP 1 -14.961 4.125 4.125 9 H TRP 2 HN TRP 2 -14.137 4.527 4.527 10 HA TRP 2 HA TRP 2 -12.197 6.533 6.533 11 1HB TRP 2 HB1 TRP 2 -12.915 7.408 7.408 12 2HB TRP 2 HB2 TRP 2 -14.338 6.708 6.708 13 HD1 TRP 2 HD1 TRP 2 -14.963 4.174 4.174 14 HE1 TRP 2 HE1 TRP 2 -14.727 3.025 3.025 15 HE3 TRP 2 HE3 TRP 2 -11.578 7.296 7.296 16 HZ2 TRP 2 HZ2 TRP 2 -13.263 3.397 3.397 17 HZ3 TRP 2 HZ3 TRP 2 -10.773 6.885 6.885 18 HH2 TRP 2 HH2 TRP 2 -11.612 4.939 4.939 19 H LEU 3 HN LEU 3 -12.203 3.635 3.635 20 HA LEU 3 HA LEU 3 -9.945 4.146 4.146 21 1HB LEU 3 HB1 LEU 3 -11.418 1.749 1.749 22 2HB LEU 3 HB2 LEU 3 -9.744 1.459 1.459 23 HG LEU 3 HG LEU 3 -11.167 3.275 3.275 24 1HD1 LEU 3 HD13 LEU 3 -12.764 1.254 1.254 25 2HD1 LEU 3 HD11 LEU 3 -12.025 0.493 0.493 26 3HD1 LEU 3 HD12 LEU 3 -12.931 1.995 1.995 27 1HD2 LEU 3 HD22 LEU 3 -8.991 1.512 1.512 28 2HD2 LEU 3 HD23 LEU 3 -9.638 2.394 2.394 29 3HD2 LEU 3 HD21 LEU 3 -10.188 0.752 0.752 30 H LYS 4 HN LYS 4 -10.113 3.275 3.275 31 HA LYS 4 HA LYS 4 -7.416 2.341 2.341 32 1HB LYS 4 HB1 LYS 4 -9.138 3.792 3.792 33 2HB LYS 4 HB2 LYS 4 -7.700 2.834 2.834 34 1HG LYS 4 HG1 LYS 4 -9.133 1.033 1.033 35 2HG LYS 4 HG2 LYS 4 -10.445 1.950 1.950 36 1HD LYS 4 HD1 LYS 4 -9.281 1.636 1.636 37 2HD LYS 4 HD2 LYS 4 -8.165 0.538 0.538 38 1HE LYS 4 HE1 LYS 4 -9.726 -1.016 -1.016 39 2HE LYS 4 HE2 LYS 4 -10.499 -0.511 -0.511 40 1HZ LYS 4 HZ2 LYS 4 -11.363 1.339 1.339 41 2HZ LYS 4 HZ3 LYS 4 -11.309 -0.058 -0.058 42 3HZ LYS 4 HZ1 LYS 4 -12.233 -0.047 -0.047 43 H ALA 5 HN ALA 5 -8.864 5.552 5.552 44 HA ALA 5 HA ALA 5 -6.379 6.896 6.896 45 1HB ALA 5 HB2 ALA 5 -8.985 7.931 7.931 46 2HB ALA 5 HB3 ALA 5 -7.651 8.961 8.961 47 3HB ALA 5 HB1 ALA 5 -8.505 7.963 7.963 48 H ARG 6 HN ARG 6 -8.284 6.543 6.543 49 HA ARG 6 HA ARG 6 -6.316 7.865 7.865 50 1HB ARG 6 HB1 ARG 6 -7.686 7.277 7.277 51 2HB ARG 6 HB2 ARG 6 -8.804 7.548 7.548 52 1HG ARG 6 HG1 ARG 6 -9.623 5.502 5.502 53 2HG ARG 6 HG2 ARG 6 -8.230 4.890 4.890 54 1HD ARG 6 HD1 ARG 6 -8.418 3.902 3.902 55 2HD ARG 6 HD2 ARG 6 -6.915 4.796 4.796 56 HE ARG 6 HE ARG 6 -8.980 6.493 6.493 57 1HH1 ARG 6 HH21 ARG 6 -5.922 5.809 5.809 58 2HH1 ARG 6 HH22 ARG 6 -6.078 5.458 5.458 59 1HH2 ARG 6 HH11 ARG 6 -9.540 5.263 5.263 60 2HH2 ARG 6 HH12 ARG 6 -8.128 5.148 5.148 61 H VAL 7 HN VAL 7 -6.345 4.804 4.804 62 HA VAL 7 HA VAL 7 -4.760 3.538 3.538 63 HB VAL 7 HB VAL 7 -5.910 2.591 2.591 64 1HG1 VAL 7 HG12 VAL 7 -3.816 1.223 1.223 65 2HG1 VAL 7 HG13 VAL 7 -4.821 0.366 0.366 66 3HG1 VAL 7 HG11 VAL 7 -3.704 1.617 1.617 67 1HG2 VAL 7 HG22 VAL 7 -6.808 2.583 2.583 68 2HG2 VAL 7 HG23 VAL 7 -7.421 1.555 1.555 69 3HG2 VAL 7 HG21 VAL 7 -6.166 0.954 0.954 70 H GLU 8 HN GLU 8 -4.323 4.170 4.170 71 HA GLU 8 HA GLU 8 -1.621 3.571 3.571 72 1HB GLU 8 HB1 GLU 8 -1.541 5.210 5.210 73 2HB GLU 8 HB2 GLU 8 -3.068 4.328 4.328 74 1HG GLU 8 HG1 GLU 8 -4.053 6.244 6.244 75 2HG GLU 8 HG2 GLU 8 -2.570 7.132 7.132 76 H GLN 9 HN GLN 9 -3.037 6.593 6.593 77 HA GLN 9 HA GLN 9 -0.579 7.988 7.988 78 1HB GLN 9 HB1 GLN 9 -2.669 9.196 9.196 79 2HB GLN 9 HB2 GLN 9 -3.230 8.204 8.204 80 1HG GLN 9 HG1 GLN 9 -2.276 9.657 9.657 81 2HG GLN 9 HG2 GLN 9 -0.699 9.277 9.277 82 1HE2 GLN 9 HE22 GLN 9 -0.682 12.756 12.756 83 2HE2 GLN 9 HE21 GLN 9 -0.093 11.593 11.593 84 H GLU 10 HN GLU 10 -2.497 6.042 6.042 85 HA GLU 10 HA GLU 10 -0.813 6.312 6.312 86 1HB GLU 10 HB1 GLU 10 -2.972 4.582 4.582 87 2HB GLU 10 HB2 GLU 10 -1.728 3.635 3.635 88 1HG GLU 10 HG1 GLU 10 -2.379 6.232 6.232 89 2HG GLU 10 HG2 GLU 10 -3.671 5.031 5.031 90 H LEU 11 HN LEU 11 -0.514 4.144 4.144 91 HA LEU 11 HA LEU 11 1.695 2.651 2.651 92 1HB LEU 11 HB1 LEU 11 0.732 2.987 2.987 93 2HB LEU 11 HB2 LEU 11 1.981 1.847 1.847 94 HG LEU 11 HG LEU 11 -0.713 1.857 1.857 95 1HD1 LEU 11 HD11 LEU 11 0.038 0.371 0.371 96 2HD1 LEU 11 HD12 LEU 11 -1.443 0.127 0.127 97 3HD1 LEU 11 HD13 LEU 11 -1.152 1.668 1.668 98 1HD2 LEU 11 HD22 LEU 11 1.711 0.167 0.167 99 2HD2 LEU 11 HD23 LEU 11 0.521 0.341 0.341 100 3HD2 LEU 11 HD21 LEU 11 0.189 -0.722 -0.722 101 H GLN 12 HN GLN 12 1.412 5.552 5.552 102 HA GLN 12 HA GLN 12 4.156 5.709 5.709 103 1HB GLN 12 HB1 GLN 12 1.888 7.185 7.185 104 2HB GLN 12 HB2 GLN 12 2.831 8.288 8.288 105 1HG GLN 12 HG1 GLN 12 4.585 7.019 7.019 106 2HG GLN 12 HG2 GLN 12 3.202 7.685 7.685 107 1HE2 GLN 12 HE22 GLN 12 3.958 11.086 11.086 108 2HE2 GLN 12 HE21 GLN 12 2.647 10.057 10.057 109 H ALA 13 HN ALA 13 2.507 6.615 6.615 110 HA ALA 13 HA ALA 13 4.507 8.333 8.333 111 1HB ALA 13 HB2 ALA 13 2.120 7.811 7.811 112 2HB ALA 13 HB3 ALA 13 2.872 6.437 6.437 113 3HB ALA 13 HB1 ALA 13 3.390 8.079 8.079 114 H LEU 14 HN LEU 14 3.978 4.846 4.846 115 HA LEU 14 HA LEU 14 6.528 4.592 4.592 116 1HB LEU 14 HB1 LEU 14 4.625 2.508 2.508 117 2HB LEU 14 HB2 LEU 14 6.038 2.138 2.138 118 HG LEU 14 HG LEU 14 4.654 4.166 4.166 119 1HD1 LEU 14 HD13 LEU 14 2.856 2.322 2.322 120 2HD1 LEU 14 HD11 LEU 14 2.478 2.572 2.572 121 3HD1 LEU 14 HD12 LEU 14 2.547 3.950 3.950 122 1HD2 LEU 14 HD21 LEU 14 5.243 1.260 1.260 123 2HD2 LEU 14 HD22 LEU 14 5.654 2.607 2.607 124 3HD2 LEU 14 HD23 LEU 14 4.021 1.942 1.942 125 H GLU 15 HN GLU 15 5.644 4.747 4.747 126 HA GLU 15 HA GLU 15 7.963 3.129 3.129 127 1HB GLU 15 HB1 GLU 15 5.721 4.513 4.513 128 2HB GLU 15 HB2 GLU 15 7.071 3.716 3.716 129 1HG GLU 15 HG1 GLU 15 5.755 2.103 2.103 130 2HG GLU 15 HG2 GLU 15 4.742 2.461 2.461 131 H ALA 16 HN ALA 16 7.211 6.346 6.346 132 HA ALA 16 HA ALA 16 8.692 7.861 7.861 133 1HB ALA 16 HB1 ALA 16 7.293 8.579 8.579 134 2HB ALA 16 HB2 ALA 16 8.857 8.508 8.508 135 3HB ALA 16 HB3 ALA 16 8.623 9.594 9.594 136 H ARG 17 HN ARG 17 9.835 6.254 6.254 137 HA ARG 17 HA ARG 17 12.485 5.909 5.909 138 1HB ARG 17 HB1 ARG 17 12.196 8.258 8.258 139 2HB ARG 17 HB2 ARG 17 12.567 7.241 7.241 140 1HG ARG 17 HG1 ARG 17 14.450 6.355 6.355 141 2HG ARG 17 HG2 ARG 17 14.286 8.020 8.020 142 1HD ARG 17 HD1 ARG 17 14.558 8.753 8.753 143 2HD ARG 17 HD2 ARG 17 14.965 7.082 7.082 144 HE ARG 17 HE ARG 17 16.555 8.429 8.429 145 1HH1 ARG 17 HH21 ARG 17 16.914 5.861 5.861 146 2HH1 ARG 17 HH22 ARG 17 18.302 6.382 6.382 147 1HH2 ARG 17 HH11 ARG 17 18.058 9.682 9.682 148 2HH2 ARG 17 HH12 ARG 17 18.951 8.545 8.545 149 H GLY 18 HN GLY 18 11.202 3.763 3.763 150 1HA GLY 18 HA1 GLY 18 11.409 2.890 2.890 151 2HA GLY 18 HA2 GLY 18 10.698 1.961 1.961 152 H THR 19 HN THR 19 13.899 3.513 3.513 153 HA THR 19 HA THR 19 16.008 2.575 2.575 154 HB THR 19 HB THR 19 16.560 0.632 0.632 155 HG1 THR 19 HG1 THR 19 14.846 -0.620 -0.620 156 1HG2 THR 19 HG23 THR 19 15.539 3.187 3.187 157 2HG2 THR 19 HG21 THR 19 15.126 1.978 1.978 158 3HG2 THR 19 HG22 THR 19 16.809 2.215 2.215 159 H ASP 20 HN ASP 20 15.214 2.194 2.194 160 HA ASP 20 HA ASP 20 15.354 0.756 0.756 161 1HB ASP 20 HB1 ASP 20 16.819 -0.592 -0.592 162 2HB ASP 20 HB2 ASP 20 15.456 -1.704 -1.704 163 H SER 21 HN SER 21 12.891 1.594 1.594 164 HA SER 21 HA SER 21 11.151 -0.764 -0.764 165 1HB SER 21 HB1 SER 21 10.954 2.016 2.016 166 2HB SER 21 HB2 SER 21 9.619 1.593 1.593 167 HG SER 21 HG SER 21 10.364 0.266 0.266 168 H ASN 22 HN ASN 22 12.767 0.054 0.054 169 HA ASN 22 HA ASN 22 10.581 0.548 0.548 170 1HB ASN 22 HB1 ASN 22 13.017 1.549 1.549 171 2HB ASN 22 HB2 ASN 22 13.425 0.003 0.003 172 1HD2 ASN 22 HD22 ASN 22 12.124 2.694 2.694 173 2HD2 ASN 22 HD21 ASN 22 13.118 2.904 2.904 174 H ALA 23 HN ALA 23 10.923 -2.014 -2.014 175 HA ALA 23 HA ALA 23 11.026 -3.843 -3.843 176 1HB ALA 23 HB3 ALA 23 12.402 -3.963 -3.963 177 2HB ALA 23 HB1 ALA 23 11.608 -5.464 -5.464 178 3HB ALA 23 HB2 ALA 23 12.821 -4.736 -4.736 179 H GLU 24 HN GLU 24 9.731 -3.371 -3.371 180 HA GLU 24 HA GLU 24 7.800 -5.449 -5.449 181 1HB GLU 24 HB1 GLU 24 8.137 -2.922 -2.922 182 2HB GLU 24 HB2 GLU 24 6.557 -3.702 -3.702 183 1HG GLU 24 HG1 GLU 24 8.523 -5.743 -5.743 184 2HG GLU 24 HG2 GLU 24 8.955 -4.439 -4.439 185 H LEU 25 HN LEU 25 7.966 -2.506 -2.506 186 HA LEU 25 HA LEU 25 5.355 -1.650 -1.650 187 1HB LEU 25 HB1 LEU 25 7.514 -2.035 -2.035 188 2HB LEU 25 HB2 LEU 25 6.000 -1.186 -1.186 189 HG LEU 25 HG LEU 25 7.690 -0.410 -0.410 190 1HD1 LEU 25 HD13 LEU 25 8.216 0.123 0.123 191 2HD1 LEU 25 HD11 LEU 25 8.527 1.410 1.410 192 3HD1 LEU 25 HD12 LEU 25 9.363 -0.136 -0.136 193 1HD2 LEU 25 HD21 LEU 25 5.750 1.024 1.024 194 2HD2 LEU 25 HD22 LEU 25 5.461 0.552 0.552 195 3HD2 LEU 25 HD23 LEU 25 6.642 1.808 1.808 196 H ARG 26 HN ARG 26 6.785 -4.653 -4.653 197 HA ARG 26 HA ARG 26 4.636 -5.353 -5.353 198 1HB ARG 26 HB1 ARG 26 6.717 -7.034 -7.034 199 2HB ARG 26 HB2 ARG 26 5.585 -7.680 -7.680 200 1HG ARG 26 HG1 ARG 26 7.585 -5.450 -5.450 201 2HG ARG 26 HG2 ARG 26 7.741 -7.112 -7.112 202 1HD ARG 26 HD1 ARG 26 6.767 -6.208 -6.208 203 2HD ARG 26 HD2 ARG 26 5.294 -6.561 -6.561 204 HE ARG 26 HE ARG 26 4.934 -4.242 -4.242 205 1HH1 ARG 26 HH21 ARG 26 8.287 -4.939 -4.939 206 2HH1 ARG 26 HH22 ARG 26 8.790 -3.309 -3.309 207 1HH2 ARG 26 HH11 ARG 26 5.572 -2.136 -2.136 208 2HH2 ARG 26 HH12 ARG 26 7.252 -1.722 -1.722 209 H ALA 27 HN ALA 27 5.393 -6.308 -6.308 210 HA ALA 27 HA ALA 27 3.115 -7.959 -7.959 211 1HB ALA 27 HB2 ALA 27 4.670 -6.286 -6.286 212 2HB ALA 27 HB3 ALA 27 3.492 -7.524 -7.524 213 3HB ALA 27 HB1 ALA 27 4.970 -7.975 -7.975 214 H MET 28 HN MET 28 3.329 -4.580 -4.580 215 HA MET 28 HA MET 28 1.176 -3.691 -3.691 216 1HB MET 28 HB1 MET 28 2.874 -2.264 -2.264 217 2HB MET 28 HB2 MET 28 1.870 -2.534 -2.534 218 1HG MET 28 HG1 MET 28 -0.062 -1.554 -1.554 219 2HG MET 28 HG2 MET 28 0.897 -1.344 -1.344 220 1HE MET 28 HE3 MET 28 -0.575 -0.123 -0.123 221 2HE MET 28 HE1 MET 28 0.115 1.458 1.458 222 3HE MET 28 HE2 MET 28 0.747 0.001 0.001 223 H GLU 29 HN GLU 29 1.234 -4.953 -4.953 224 HA GLU 29 HA GLU 29 -1.474 -4.475 -4.475 225 1HB GLU 29 HB1 GLU 29 0.705 -5.963 -5.963 226 2HB GLU 29 HB2 GLU 29 -0.697 -7.032 -7.032 227 1HG GLU 29 HG1 GLU 29 -1.807 -5.837 -5.837 228 2HG GLU 29 HG2 GLU 29 -1.286 -4.290 -4.290 229 H ALA 30 HN ALA 30 -0.033 -7.338 -7.338 230 HA ALA 30 HA ALA 30 -2.514 -8.721 -8.721 231 1HB ALA 30 HB1 ALA 30 0.239 -9.128 -9.128 232 2HB ALA 30 HB2 ALA 30 -0.729 -9.421 -9.421 233 3HB ALA 30 HB3 ALA 30 -1.062 -10.317 -10.317 234 H LYS 31 HN LYS 31 -0.768 -6.414 -6.414 235 HA LYS 31 HA LYS 31 -2.384 -6.729 -6.729 236 1HB LYS 31 HB1 LYS 31 -0.416 -4.781 -4.781 237 2HB LYS 31 HB2 LYS 31 -1.621 -4.096 -4.096 238 1HG LYS 31 HG1 LYS 31 -0.615 -5.061 -5.061 239 2HG LYS 31 HG2 LYS 31 -0.738 -6.649 -6.649 240 1HD LYS 31 HD1 LYS 31 1.510 -6.604 -6.604 241 2HD LYS 31 HD2 LYS 31 1.291 -5.344 -5.344 242 1HE LYS 31 HE1 LYS 31 1.039 -3.920 -3.920 243 2HE LYS 31 HE2 LYS 31 2.237 -5.133 -5.133 244 1HZ LYS 31 HZ1 LYS 31 3.529 -4.526 -4.526 245 2HZ LYS 31 HZ2 LYS 31 2.378 -3.350 -3.350 246 3HZ LYS 31 HZ3 LYS 31 3.287 -3.181 -3.181 247 H LEU 32 HN LEU 32 -2.823 -4.814 -4.814 248 HA LEU 32 HA LEU 32 -4.857 -3.066 -3.066 249 1HB LEU 32 HB1 LEU 32 -3.925 -4.145 -4.145 250 2HB LEU 32 HB2 LEU 32 -5.655 -3.799 -3.799 251 HG LEU 32 HG LEU 32 -4.268 -1.662 -1.662 252 1HD1 LEU 32 HD13 LEU 32 -3.116 -2.608 -2.608 253 2HD1 LEU 32 HD11 LEU 32 -3.116 -0.890 -0.890 254 3HD1 LEU 32 HD12 LEU 32 -2.271 -2.040 -2.040 255 1HD2 LEU 32 HD21 LEU 32 -6.503 -1.865 -1.865 256 2HD2 LEU 32 HD22 LEU 32 -5.604 -0.348 -0.348 257 3HD2 LEU 32 HD23 LEU 32 -5.449 -1.454 -1.454 258 H LYS 33 HN LYS 33 -5.372 -6.230 -6.230 259 HA LYS 33 HA LYS 33 -8.163 -6.339 -6.339 260 1HB LYS 33 HB1 LYS 33 -6.379 -7.921 -7.921 261 2HB LYS 33 HB2 LYS 33 -6.735 -8.924 -8.924 262 1HG LYS 33 HG1 LYS 33 -9.235 -8.258 -8.258 263 2HG LYS 33 HG2 LYS 33 -8.574 -7.964 -7.964 264 1HD LYS 33 HD1 LYS 33 -8.297 -10.547 -10.547 265 2HD LYS 33 HD2 LYS 33 -9.404 -10.287 -10.287 266 1HE LYS 33 HE1 LYS 33 -6.569 -9.591 -9.591 267 2HE LYS 33 HE2 LYS 33 -6.897 -11.308 -11.308 268 1HZ LYS 33 HZ2 LYS 33 -8.394 -9.555 -9.555 269 2HZ LYS 33 HZ3 LYS 33 -7.114 -10.573 -10.573 270 3HZ LYS 33 HZ1 LYS 33 -8.545 -11.240 -11.240 271 H ALA 34 HN ALA 34 -5.481 -6.809 -6.809 272 HA ALA 34 HA ALA 34 -6.761 -8.518 -8.518 273 1HB ALA 34 HB2 ALA 34 -4.268 -7.096 -7.096 274 2HB ALA 34 HB3 ALA 34 -4.948 -6.813 -6.813 275 3HB ALA 34 HB1 ALA 34 -4.658 -8.461 -8.461 276 H GLU 35 HN GLU 35 -6.757 -5.031 -5.031 277 HA GLU 35 HA GLU 35 -8.222 -4.560 -4.560 278 1HB GLU 35 HB1 GLU 35 -7.078 -2.825 -2.825 279 2HB GLU 35 HB2 GLU 35 -8.308 -2.165 -2.165 280 1HG GLU 35 HG1 GLU 35 -6.778 -3.219 -3.219 281 2HG GLU 35 HG2 GLU 35 -5.532 -3.111 -3.111 282 H ILE 36 HN ILE 36 -8.869 -3.700 -3.700 283 HA ILE 36 HA ILE 36 -11.584 -3.108 -3.108 284 HB ILE 36 HB ILE 36 -11.699 -4.169 -4.169 285 1HG1 ILE 36 HG11 ILE 36 -8.718 -3.825 -3.825 286 2HG1 ILE 36 HG12 ILE 36 -9.449 -5.380 -5.380 287 1HG2 ILE 36 HG21 ILE 36 -10.604 -1.697 -1.697 288 2HG2 ILE 36 HG22 ILE 36 -9.887 -2.096 -2.096 289 3HG2 ILE 36 HG23 ILE 36 -11.637 -1.936 -1.936 290 1HD1 ILE 36 HD11 ILE 36 -10.319 -4.064 -4.064 291 2HD1 ILE 36 HD12 ILE 36 -8.704 -4.770 -4.770 292 3HD1 ILE 36 HD13 ILE 36 -10.113 -5.778 -5.778 293 H GLN 37 HN GLN 37 -10.051 -6.280 -6.280 294 HA GLN 37 HA GLN 37 -12.196 -7.967 -7.967 295 1HB GLN 37 HB1 GLN 37 -9.733 -8.165 -8.165 296 2HB GLN 37 HB2 GLN 37 -11.002 -9.322 -9.322 297 1HG GLN 37 HG1 GLN 37 -10.011 -8.838 -8.838 298 2HG GLN 37 HG2 GLN 37 -9.384 -10.114 -10.114 299 1HE2 GLN 37 HE22 GLN 37 -11.968 -12.012 -12.012 300 2HE2 GLN 37 HE21 GLN 37 -10.313 -11.639 -11.639 301 H LYS 38 HN LYS 38 -11.242 -7.021 -7.021 302 HA LYS 38 HA LYS 38 -13.801 -7.824 -7.824 303 1HB LYS 38 HB1 LYS 38 -11.457 -6.292 -6.292 304 2HB LYS 38 HB2 LYS 38 -12.934 -6.540 -6.540 305 1HG LYS 38 HG1 LYS 38 -11.822 -8.444 -8.444 306 2HG LYS 38 HG2 LYS 38 -12.522 -9.069 -9.069 307 1HD LYS 38 HD1 LYS 38 -10.497 -9.191 -9.191 308 2HD LYS 38 HD2 LYS 38 -9.993 -7.620 -7.620 309 1HE LYS 38 HE1 LYS 38 -9.636 -8.723 -8.723 310 2HE LYS 38 HE2 LYS 38 -9.937 -10.275 -10.275 311 1HZ LYS 38 HZ3 LYS 38 -7.912 -8.400 -8.400 312 2HZ LYS 38 HZ1 LYS 38 -7.536 -9.485 -9.485 313 3HZ LYS 38 HZ2 LYS 38 -8.047 -10.073 -10.073 314 1HN NH2 39 1HN NH2 39 -14.430 -5.101 -5.101 315 2HN NH2 39 2HN NH2 39 -15.639 -5.924 -5.924 Start of MODEL 11 1 1H2 SIN 0 1H2 SIN 0 -16.010 2.099 2.099 2 2H2 SIN 0 2H2 SIN 0 -15.394 3.453 3.453 3 1H3 SIN 0 1H3 SIN 0 -16.260 1.534 1.534 4 2H3 SIN 0 2H3 SIN 0 -15.379 0.632 0.632 5 H ASP 1 HN ASP 1 -14.953 2.386 2.386 6 HA ASP 1 HA ASP 1 -12.466 1.032 1.032 7 1HB ASP 1 HB1 ASP 1 -14.162 2.035 2.035 8 2HB ASP 1 HB2 ASP 1 -12.574 2.748 2.748 9 H TRP 2 HN TRP 2 -13.220 4.500 4.500 10 HA TRP 2 HA TRP 2 -10.649 5.522 5.522 11 1HB TRP 2 HB1 TRP 2 -11.427 7.560 7.560 12 2HB TRP 2 HB2 TRP 2 -12.770 6.865 6.865 13 HD1 TRP 2 HD1 TRP 2 -14.524 5.370 5.370 14 HE1 TRP 2 HE1 TRP 2 -15.366 5.717 5.717 15 HE3 TRP 2 HE3 TRP 2 -10.841 8.402 8.402 16 HZ2 TRP 2 HZ2 TRP 2 -14.549 7.113 7.113 17 HZ3 TRP 2 HZ3 TRP 2 -10.887 9.236 9.236 18 HH2 TRP 2 HH2 TRP 2 -12.737 8.591 8.591 19 H LEU 3 HN LEU 3 -12.115 4.205 4.205 20 HA LEU 3 HA LEU 3 -10.262 5.160 5.160 21 1HB LEU 3 HB1 LEU 3 -12.369 3.286 3.286 22 2HB LEU 3 HB2 LEU 3 -10.956 2.427 2.427 23 HG LEU 3 HG LEU 3 -10.745 4.861 4.861 24 1HD1 LEU 3 HD11 LEU 3 -13.250 5.005 5.005 25 2HD1 LEU 3 HD12 LEU 3 -13.595 4.259 4.259 26 3HD1 LEU 3 HD13 LEU 3 -12.764 5.812 5.812 27 1HD2 LEU 3 HD23 LEU 3 -11.003 2.218 2.218 28 2HD2 LEU 3 HD21 LEU 3 -10.840 3.550 3.550 29 3HD2 LEU 3 HD22 LEU 3 -12.440 2.931 2.931 30 H LYS 4 HN LYS 4 -10.000 2.406 2.406 31 HA LYS 4 HA LYS 4 -7.737 1.117 1.117 32 1HB LYS 4 HB1 LYS 4 -9.088 1.134 1.134 33 2HB LYS 4 HB2 LYS 4 -7.448 1.633 1.633 34 1HG LYS 4 HG1 LYS 4 -6.915 -0.565 -0.565 35 2HG LYS 4 HG2 LYS 4 -7.064 -0.443 -0.443 36 1HD LYS 4 HD1 LYS 4 -8.772 -1.911 -1.911 37 2HD LYS 4 HD2 LYS 4 -9.700 -0.678 -0.678 38 1HE LYS 4 HE1 LYS 4 -8.045 -1.665 -1.665 39 2HE LYS 4 HE2 LYS 4 -8.415 -3.108 -3.108 40 1HZ LYS 4 HZ1 LYS 4 -10.794 -1.772 -1.772 41 2HZ LYS 4 HZ2 LYS 4 -10.100 -1.607 -1.607 42 3HZ LYS 4 HZ3 LYS 4 -10.340 -3.151 -3.151 43 H ALA 5 HN ALA 5 -7.946 4.159 4.159 44 HA ALA 5 HA ALA 5 -5.092 4.635 4.635 45 1HB ALA 5 HB2 ALA 5 -7.472 5.919 5.919 46 2HB ALA 5 HB3 ALA 5 -6.557 7.098 7.098 47 3HB ALA 5 HB1 ALA 5 -5.800 6.283 6.283 48 H ARG 6 HN ARG 6 -7.743 5.559 5.559 49 HA ARG 6 HA ARG 6 -6.413 7.339 7.339 50 1HB ARG 6 HB1 ARG 6 -8.584 5.295 5.295 51 2HB ARG 6 HB2 ARG 6 -7.934 6.180 6.180 52 1HG ARG 6 HG1 ARG 6 -8.690 7.782 7.782 53 2HG ARG 6 HG2 ARG 6 -10.006 7.097 7.097 54 1HD ARG 6 HD1 ARG 6 -9.659 9.132 9.132 55 2HD ARG 6 HD2 ARG 6 -8.637 8.053 8.053 56 HE ARG 6 HE ARG 6 -7.327 9.436 9.436 57 1HH1 ARG 6 HH11 ARG 6 -6.605 8.208 8.208 58 2HH1 ARG 6 HH12 ARG 6 -5.899 9.633 9.633 59 1HH2 ARG 6 HH21 ARG 6 -7.025 11.728 11.728 60 2HH2 ARG 6 HH22 ARG 6 -6.134 11.626 11.626 61 H VAL 7 HN VAL 7 -6.254 3.819 3.819 62 HA VAL 7 HA VAL 7 -4.647 3.586 3.586 63 HB VAL 7 HB VAL 7 -4.946 1.438 1.438 64 1HG1 VAL 7 HG11 VAL 7 -3.563 1.198 1.198 65 2HG1 VAL 7 HG12 VAL 7 -5.086 1.293 1.293 66 3HG1 VAL 7 HG13 VAL 7 -4.805 -0.028 -0.028 67 1HG2 VAL 7 HG21 VAL 7 -7.096 2.852 2.852 68 2HG2 VAL 7 HG22 VAL 7 -7.193 1.550 1.550 69 3HG2 VAL 7 HG23 VAL 7 -7.052 1.172 1.172 70 H GLU 8 HN GLU 8 -4.101 3.736 3.736 71 HA GLU 8 HA GLU 8 -1.405 2.788 2.788 72 1HB GLU 8 HB1 GLU 8 -2.925 4.660 4.660 73 2HB GLU 8 HB2 GLU 8 -1.249 4.202 4.202 74 1HG GLU 8 HG1 GLU 8 -2.674 1.815 1.815 75 2HG GLU 8 HG2 GLU 8 -3.644 2.716 2.716 76 H GLN 9 HN GLN 9 -2.539 6.187 6.187 77 HA GLN 9 HA GLN 9 -0.062 7.437 7.437 78 1HB GLN 9 HB1 GLN 9 -2.853 8.181 8.181 79 2HB GLN 9 HB2 GLN 9 -1.835 8.982 8.982 80 1HG GLN 9 HG1 GLN 9 -0.561 10.073 10.073 81 2HG GLN 9 HG2 GLN 9 -0.961 8.891 8.891 82 1HE2 GLN 9 HE21 GLN 9 -1.878 11.929 11.929 83 2HE2 GLN 9 HE22 GLN 9 -3.303 12.153 12.153 84 H GLU 10 HN GLU 10 -2.161 6.001 6.001 85 HA GLU 10 HA GLU 10 -0.823 6.989 6.989 86 1HB GLU 10 HB1 GLU 10 -2.920 5.850 5.850 87 2HB GLU 10 HB2 GLU 10 -2.298 4.390 4.390 88 1HG GLU 10 HG1 GLU 10 -1.290 3.683 3.683 89 2HG GLU 10 HG2 GLU 10 -0.689 5.297 5.297 90 H LEU 11 HN LEU 11 -0.370 3.791 3.791 91 HA LEU 11 HA LEU 11 1.972 3.157 3.157 92 1HB LEU 11 HB1 LEU 11 0.992 2.122 2.122 93 2HB LEU 11 HB2 LEU 11 2.345 1.424 1.424 94 HG LEU 11 HG LEU 11 0.007 1.794 1.794 95 1HD1 LEU 11 HD12 LEU 11 -0.849 1.291 1.291 96 2HD1 LEU 11 HD13 LEU 11 -0.405 -0.357 -0.357 97 3HD1 LEU 11 HD11 LEU 11 -1.595 0.525 0.525 98 1HD2 LEU 11 HD22 LEU 11 2.000 0.368 0.368 99 2HD2 LEU 11 HD23 LEU 11 0.491 -0.541 -0.541 100 3HD2 LEU 11 HD21 LEU 11 1.536 -0.684 -0.684 101 H GLN 12 HN GLN 12 1.495 5.315 5.315 102 HA GLN 12 HA GLN 12 3.993 5.144 5.144 103 1HB GLN 12 HB1 GLN 12 1.766 6.937 6.937 104 2HB GLN 12 HB2 GLN 12 3.240 7.894 7.894 105 1HG GLN 12 HG1 GLN 12 3.784 5.912 5.912 106 2HG GLN 12 HG2 GLN 12 2.187 6.556 6.556 107 1HE2 GLN 12 HE22 GLN 12 3.446 9.896 9.896 108 2HE2 GLN 12 HE21 GLN 12 2.088 9.073 9.073 109 H ALA 13 HN ALA 13 3.052 7.081 7.081 110 HA ALA 13 HA ALA 13 5.698 8.189 8.189 111 1HB ALA 13 HB3 ALA 13 3.175 8.052 8.052 112 2HB ALA 13 HB1 ALA 13 4.673 8.542 8.542 113 3HB ALA 13 HB2 ALA 13 4.055 9.468 9.468 114 H LEU 14 HN LEU 14 4.054 5.276 5.276 115 HA LEU 14 HA LEU 14 5.826 4.546 4.546 116 1HB LEU 14 HB1 LEU 14 3.589 3.417 3.417 117 2HB LEU 14 HB2 LEU 14 4.889 2.254 2.254 118 HG LEU 14 HG LEU 14 5.381 2.230 2.230 119 1HD1 LEU 14 HD12 LEU 14 3.786 4.644 4.644 120 2HD1 LEU 14 HD13 LEU 14 3.140 3.523 3.523 121 3HD1 LEU 14 HD11 LEU 14 4.823 4.043 4.043 122 1HD2 LEU 14 HD21 LEU 14 2.461 1.846 1.846 123 2HD2 LEU 14 HD22 LEU 14 3.732 0.623 0.623 124 3HD2 LEU 14 HD23 LEU 14 3.171 1.292 1.292 125 H GLU 15 HN GLU 15 5.987 4.060 4.060 126 HA GLU 15 HA GLU 15 8.529 2.572 2.572 127 1HB GLU 15 HB1 GLU 15 8.381 2.376 2.376 128 2HB GLU 15 HB2 GLU 15 6.925 1.783 1.783 129 1HG GLU 15 HG1 GLU 15 5.728 3.803 3.803 130 2HG GLU 15 HG2 GLU 15 7.202 4.611 4.611 131 H ALA 16 HN ALA 16 7.661 5.752 5.752 132 HA ALA 16 HA ALA 16 9.636 6.874 6.874 133 1HB ALA 16 HB1 ALA 16 8.028 8.024 8.024 134 2HB ALA 16 HB2 ALA 16 9.178 8.986 8.986 135 3HB ALA 16 HB3 ALA 16 7.777 8.272 8.272 136 H ARG 17 HN ARG 17 9.719 5.563 5.563 137 HA ARG 17 HA ARG 17 12.538 5.569 5.569 138 1HB ARG 17 HB1 ARG 17 12.806 7.347 7.347 139 2HB ARG 17 HB2 ARG 17 12.499 7.968 7.968 140 1HG ARG 17 HG1 ARG 17 10.040 8.053 8.053 141 2HG ARG 17 HG2 ARG 17 10.511 7.681 7.681 142 1HD ARG 17 HD1 ARG 17 12.224 9.754 9.754 143 2HD ARG 17 HD2 ARG 17 10.688 10.208 10.208 144 HE ARG 17 HE ARG 17 9.694 10.274 10.274 145 1HH1 ARG 17 HH11 ARG 17 11.485 8.080 8.080 146 2HH1 ARG 17 HH12 ARG 17 12.426 8.992 8.992 147 1HH2 ARG 17 HH21 ARG 17 11.583 12.065 12.065 148 2HH2 ARG 17 HH22 ARG 17 12.481 11.246 11.246 149 H GLY 18 HN GLY 18 11.585 3.464 3.464 150 1HA GLY 18 HA1 GLY 18 10.851 3.536 3.536 151 2HA GLY 18 HA2 GLY 18 10.148 2.370 2.370 152 H THR 19 HN THR 19 11.588 0.723 0.723 153 HA THR 19 HA THR 19 14.333 0.447 0.447 154 HB THR 19 HB THR 19 13.377 -1.630 -1.630 155 HG1 THR 19 HG1 THR 19 11.450 -0.543 -0.543 156 1HG2 THR 19 HG22 THR 19 14.872 0.941 0.941 157 2HG2 THR 19 HG23 THR 19 14.405 0.012 0.012 158 3HG2 THR 19 HG21 THR 19 15.438 -0.717 -0.717 159 H ASP 20 HN ASP 20 14.407 -0.399 -0.399 160 HA ASP 20 HA ASP 20 14.288 -2.065 -2.065 161 1HB ASP 20 HB1 ASP 20 14.477 -3.431 -3.431 162 2HB ASP 20 HB2 ASP 20 13.728 -4.418 -4.418 163 H SER 21 HN SER 21 11.985 -0.706 -0.706 164 HA SER 21 HA SER 21 9.768 -2.622 -2.622 165 1HB SER 21 HB1 SER 21 9.468 -0.329 -0.329 166 2HB SER 21 HB2 SER 21 9.717 0.312 0.312 167 HG SER 21 HG SER 21 7.647 -1.429 -1.429 168 H ASN 22 HN ASN 22 11.968 -1.922 -1.922 169 HA ASN 22 HA ASN 22 10.054 -2.032 -2.032 170 1HB ASN 22 HB1 ASN 22 11.921 -0.473 -0.473 171 2HB ASN 22 HB2 ASN 22 13.075 -1.773 -1.773 172 1HD2 ASN 22 HD22 ASN 22 13.042 -2.877 -2.877 173 2HD2 ASN 22 HD21 ASN 22 13.728 -3.012 -3.012 174 H ALA 23 HN ALA 23 10.704 -4.290 -4.290 175 HA ALA 23 HA ALA 23 11.460 -6.304 -6.304 176 1HB ALA 23 HB3 ALA 23 12.908 -5.816 -5.816 177 2HB ALA 23 HB1 ALA 23 11.758 -6.981 -6.981 178 3HB ALA 23 HB2 ALA 23 12.778 -7.424 -7.424 179 H GLU 24 HN GLU 24 9.503 -5.659 -5.659 180 HA GLU 24 HA GLU 24 7.941 -8.080 -8.080 181 1HB GLU 24 HB1 GLU 24 7.060 -5.620 -5.620 182 2HB GLU 24 HB2 GLU 24 6.730 -7.312 -7.312 183 1HG GLU 24 HG1 GLU 24 9.259 -7.572 -7.572 184 2HG GLU 24 HG2 GLU 24 9.341 -5.810 -5.810 185 H LEU 25 HN LEU 25 8.065 -5.368 -5.368 186 HA LEU 25 HA LEU 25 5.523 -4.398 -4.398 187 1HB LEU 25 HB1 LEU 25 7.733 -5.111 -5.111 188 2HB LEU 25 HB2 LEU 25 6.198 -4.496 -4.496 189 HG LEU 25 HG LEU 25 7.515 -3.050 -3.050 190 1HD1 LEU 25 HD12 LEU 25 9.261 -3.516 -3.516 191 2HD1 LEU 25 HD13 LEU 25 8.263 -2.559 -2.559 192 3HD1 LEU 25 HD11 LEU 25 8.961 -1.812 -1.812 193 1HD2 LEU 25 HD22 LEU 25 5.207 -2.587 -2.587 194 2HD2 LEU 25 HD23 LEU 25 6.274 -1.226 -1.226 195 3HD2 LEU 25 HD21 LEU 25 6.183 -1.882 -1.882 196 H ARG 26 HN ARG 26 6.679 -7.637 -7.637 197 HA ARG 26 HA ARG 26 4.459 -8.384 -8.384 198 1HB ARG 26 HB1 ARG 26 6.058 -10.268 -10.268 199 2HB ARG 26 HB2 ARG 26 5.245 -10.633 -10.633 200 1HG ARG 26 HG1 ARG 26 7.620 -8.771 -8.771 201 2HG ARG 26 HG2 ARG 26 7.680 -10.402 -10.402 202 1HD ARG 26 HD1 ARG 26 6.840 -9.743 -9.743 203 2HD ARG 26 HD2 ARG 26 5.677 -8.644 -8.644 204 HE ARG 26 HE ARG 26 8.325 -7.577 -7.577 205 1HH1 ARG 26 HH11 ARG 26 5.899 -8.272 -8.272 206 2HH1 ARG 26 HH12 ARG 26 6.319 -6.935 -6.935 207 1HH2 ARG 26 HH21 ARG 26 8.858 -5.807 -5.807 208 2HH2 ARG 26 HH22 ARG 26 7.994 -5.543 -5.543 209 H ALA 27 HN ALA 27 5.146 -9.317 -9.317 210 HA ALA 27 HA ALA 27 2.501 -10.300 -10.300 211 1HB ALA 27 HB2 ALA 27 4.810 -10.514 -10.514 212 2HB ALA 27 HB3 ALA 27 4.065 -9.211 -9.211 213 3HB ALA 27 HB1 ALA 27 3.241 -10.762 -10.762 214 H MET 28 HN MET 28 3.611 -7.144 -7.144 215 HA MET 28 HA MET 28 1.862 -5.821 -5.821 216 1HB MET 28 HB1 MET 28 3.900 -4.724 -4.724 217 2HB MET 28 HB2 MET 28 3.223 -4.746 -4.746 218 1HG MET 28 HG1 MET 28 1.798 -3.015 -3.015 219 2HG MET 28 HG2 MET 28 1.481 -3.560 -3.560 220 1HE MET 28 HE1 MET 28 4.367 -2.747 -2.747 221 2HE MET 28 HE2 MET 28 3.686 -1.123 -1.123 222 3HE MET 28 HE3 MET 28 5.242 -1.407 -1.407 223 H GLU 29 HN GLU 29 1.716 -6.471 -6.471 224 HA GLU 29 HA GLU 29 -0.702 -5.138 -5.138 225 1HB GLU 29 HB1 GLU 29 -0.879 -6.511 -6.511 226 2HB GLU 29 HB2 GLU 29 0.852 -6.359 -6.359 227 1HG GLU 29 HG1 GLU 29 0.562 -8.543 -8.543 228 2HG GLU 29 HG2 GLU 29 -0.956 -8.717 -8.717 229 H ALA 30 HN ALA 30 -0.155 -8.311 -8.311 230 HA ALA 30 HA ALA 30 -2.854 -9.210 -9.210 231 1HB ALA 30 HB3 ALA 30 -0.576 -9.765 -9.765 232 2HB ALA 30 HB1 ALA 30 -2.109 -10.638 -10.638 233 3HB ALA 30 HB2 ALA 30 -1.049 -10.740 -10.740 234 H LYS 31 HN LYS 31 -1.002 -7.560 -7.560 235 HA LYS 31 HA LYS 31 -3.187 -7.252 -7.252 236 1HB LYS 31 HB1 LYS 31 -0.505 -6.021 -6.021 237 2HB LYS 31 HB2 LYS 31 -1.674 -5.090 -5.090 238 1HG LYS 31 HG1 LYS 31 -1.933 -6.821 -6.821 239 2HG LYS 31 HG2 LYS 31 -1.219 -8.029 -8.029 240 1HD LYS 31 HD1 LYS 31 0.930 -7.390 -7.390 241 2HD LYS 31 HD2 LYS 31 0.489 -5.695 -5.695 242 1HE LYS 31 HE1 LYS 31 -0.747 -7.452 -7.452 243 2HE LYS 31 HE2 LYS 31 1.016 -7.481 -7.481 244 1HZ LYS 31 HZ1 LYS 31 0.631 -4.889 -4.889 245 2HZ LYS 31 HZ2 LYS 31 -0.828 -5.286 -5.286 246 3HZ LYS 31 HZ3 LYS 31 0.657 -5.660 -5.660 247 H LEU 32 HN LEU 32 -2.400 -5.611 -5.611 248 HA LEU 32 HA LEU 32 -3.722 -3.128 -3.128 249 1HB LEU 32 HB1 LEU 32 -2.507 -4.481 -4.481 250 2HB LEU 32 HB2 LEU 32 -4.100 -3.926 -3.926 251 HG LEU 32 HG LEU 32 -3.395 -1.690 -1.690 252 1HD1 LEU 32 HD12 LEU 32 -0.834 -3.230 -3.230 253 2HD1 LEU 32 HD13 LEU 32 -0.808 -1.484 -1.484 254 3HD1 LEU 32 HD11 LEU 32 -1.360 -2.153 -2.153 255 1HD2 LEU 32 HD23 LEU 32 -2.634 -2.782 -2.782 256 2HD2 LEU 32 HD21 LEU 32 -3.721 -1.452 -1.452 257 3HD2 LEU 32 HD22 LEU 32 -1.975 -1.213 -1.213 258 H LYS 33 HN LYS 33 -4.952 -6.043 -6.043 259 HA LYS 33 HA LYS 33 -7.638 -5.112 -5.112 260 1HB LYS 33 HB1 LYS 33 -6.598 -7.958 -7.958 261 2HB LYS 33 HB2 LYS 33 -8.213 -7.486 -7.486 262 1HG LYS 33 HG1 LYS 33 -7.283 -6.223 -6.223 263 2HG LYS 33 HG2 LYS 33 -5.642 -6.510 -6.510 264 1HD LYS 33 HD1 LYS 33 -5.718 -8.797 -8.797 265 2HD LYS 33 HD2 LYS 33 -7.481 -8.818 -8.818 266 1HE LYS 33 HE1 LYS 33 -6.434 -6.882 -6.882 267 2HE LYS 33 HE2 LYS 33 -5.715 -8.466 -8.466 268 1HZ LYS 33 HZ1 LYS 33 -8.190 -9.221 -9.221 269 2HZ LYS 33 HZ2 LYS 33 -8.513 -7.630 -7.630 270 3HZ LYS 33 HZ3 LYS 33 -7.631 -8.680 -8.680 271 H ALA 34 HN ALA 34 -5.871 -6.674 -6.674 272 HA ALA 34 HA ALA 34 -8.115 -7.545 -7.545 273 1HB ALA 34 HB2 ALA 34 -5.462 -7.865 -7.865 274 2HB ALA 34 HB3 ALA 34 -5.689 -6.534 -6.534 275 3HB ALA 34 HB1 ALA 34 -6.572 -8.045 -8.045 276 H GLU 35 HN GLU 35 -6.251 -4.496 -4.496 277 HA GLU 35 HA GLU 35 -7.782 -3.278 -3.278 278 1HB GLU 35 HB1 GLU 35 -5.792 -2.423 -2.423 279 2HB GLU 35 HB2 GLU 35 -6.943 -1.162 -1.162 280 1HG GLU 35 HG1 GLU 35 -6.002 -0.922 -0.922 281 2HG GLU 35 HG2 GLU 35 -6.028 -2.663 -2.663 282 H ILE 36 HN ILE 36 -7.938 -2.644 -2.644 283 HA ILE 36 HA ILE 36 -10.295 -1.092 -1.092 284 HB ILE 36 HB ILE 36 -10.587 -1.997 -1.997 285 1HG1 ILE 36 HG11 ILE 36 -7.925 -2.949 -2.949 286 2HG1 ILE 36 HG12 ILE 36 -8.680 -3.855 -3.855 287 1HG2 ILE 36 HG22 ILE 36 -9.281 0.081 0.081 288 2HG2 ILE 36 HG23 ILE 36 -7.834 -0.906 -0.906 289 3HG2 ILE 36 HG21 ILE 36 -8.873 -0.566 -0.566 290 1HD1 ILE 36 HD11 ILE 36 -10.640 -3.634 -3.634 291 2HD1 ILE 36 HD12 ILE 36 -9.139 -4.062 -4.062 292 3HD1 ILE 36 HD13 ILE 36 -9.757 -5.086 -5.086 293 H GLN 37 HN GLN 37 -9.865 -4.518 -4.518 294 HA GLN 37 HA GLN 37 -12.253 -5.650 -5.650 295 1HB GLN 37 HB1 GLN 37 -10.457 -6.895 -6.895 296 2HB GLN 37 HB2 GLN 37 -10.919 -6.114 -6.114 297 1HG GLN 37 HG1 GLN 37 -12.461 -7.723 -7.723 298 2HG GLN 37 HG2 GLN 37 -13.293 -7.181 -7.181 299 1HE2 GLN 37 HE22 GLN 37 -12.359 -10.755 -10.755 300 2HE2 GLN 37 HE21 GLN 37 -13.365 -9.913 -9.913 301 H LYS 38 HN LYS 38 -11.736 -3.666 -3.666 302 HA LYS 38 HA LYS 38 -14.160 -3.937 -3.937 303 1HB LYS 38 HB1 LYS 38 -12.250 -2.377 -2.377 304 2HB LYS 38 HB2 LYS 38 -12.905 -1.239 -1.239 305 1HG LYS 38 HG1 LYS 38 -14.500 -0.571 -0.571 306 2HG LYS 38 HG2 LYS 38 -15.005 -2.236 -2.236 307 1HD LYS 38 HD1 LYS 38 -12.591 -2.097 -2.097 308 2HD LYS 38 HD2 LYS 38 -13.278 -0.498 -0.498 309 1HE LYS 38 HE1 LYS 38 -15.413 -1.622 -1.622 310 2HE LYS 38 HE2 LYS 38 -14.583 -3.173 -3.173 311 1HZ LYS 38 HZ1 LYS 38 -12.936 -2.344 -2.344 312 2HZ LYS 38 HZ2 LYS 38 -13.829 -0.909 -0.909 313 3HZ LYS 38 HZ3 LYS 38 -14.499 -2.392 -2.392 314 1HN NH2 39 1HN NH2 39 -14.391 -2.197 -2.197 315 2HN NH2 39 2HN NH2 39 -14.451 -0.901 -0.901 Start of MODEL 12 1 1H2 SIN 0 1H2 SIN 0 -17.142 0.288 0.288 2 2H2 SIN 0 2H2 SIN 0 -16.225 -0.807 -0.807 3 1H3 SIN 0 1H3 SIN 0 -14.547 -1.080 -1.080 4 2H3 SIN 0 2H3 SIN 0 -15.450 0.058 0.058 5 H ASP 1 HN ASP 1 -15.566 1.109 1.109 6 HA ASP 1 HA ASP 1 -12.908 0.088 0.088 7 1HB ASP 1 HB1 ASP 1 -14.989 0.213 0.213 8 2HB ASP 1 HB2 ASP 1 -14.081 1.611 1.611 9 H TRP 2 HN TRP 2 -14.159 3.311 3.311 10 HA TRP 2 HA TRP 2 -12.094 4.793 4.793 11 1HB TRP 2 HB1 TRP 2 -12.839 6.661 6.661 12 2HB TRP 2 HB2 TRP 2 -14.269 5.704 5.704 13 HD1 TRP 2 HD1 TRP 2 -15.080 3.952 3.952 14 HE1 TRP 2 HE1 TRP 2 -15.004 4.152 4.152 15 HE3 TRP 2 HE3 TRP 2 -11.591 7.628 7.628 16 HZ2 TRP 2 HZ2 TRP 2 -13.613 5.683 5.683 17 HZ3 TRP 2 HZ3 TRP 2 -10.900 8.443 8.443 18 HH2 TRP 2 HH2 TRP 2 -11.909 7.474 7.474 19 H LEU 3 HN LEU 3 -12.331 3.390 3.390 20 HA LEU 3 HA LEU 3 -10.065 4.604 4.604 21 1HB LEU 3 HB1 LEU 3 -11.814 2.389 2.389 22 2HB LEU 3 HB2 LEU 3 -10.143 1.958 1.958 23 HG LEU 3 HG LEU 3 -10.728 4.680 4.680 24 1HD1 LEU 3 HD12 LEU 3 -13.034 3.684 3.684 25 2HD1 LEU 3 HD13 LEU 3 -12.368 2.505 2.505 26 3HD1 LEU 3 HD11 LEU 3 -12.353 4.221 4.221 27 1HD2 LEU 3 HD22 LEU 3 -9.270 2.358 2.358 28 2HD2 LEU 3 HD23 LEU 3 -9.114 4.016 4.016 29 3HD2 LEU 3 HD21 LEU 3 -10.258 2.917 2.917 30 H LYS 4 HN LYS 4 -10.233 2.166 2.166 31 HA LYS 4 HA LYS 4 -7.602 1.053 1.053 32 1HB LYS 4 HB1 LYS 4 -8.982 1.246 1.246 33 2HB LYS 4 HB2 LYS 4 -7.882 -0.008 -0.008 34 1HG LYS 4 HG1 LYS 4 -9.986 0.037 0.037 35 2HG LYS 4 HG2 LYS 4 -10.765 0.174 0.174 36 1HD LYS 4 HD1 LYS 4 -10.447 -2.035 -2.035 37 2HD LYS 4 HD2 LYS 4 -8.706 -1.757 -1.757 38 1HE LYS 4 HE1 LYS 4 -9.928 -1.727 -1.727 39 2HE LYS 4 HE2 LYS 4 -10.103 -3.273 -3.273 40 1HZ LYS 4 HZ1 LYS 4 -7.492 -1.973 -1.973 41 2HZ LYS 4 HZ2 LYS 4 -7.950 -2.656 -2.656 42 3HZ LYS 4 HZ3 LYS 4 -7.879 -3.622 -3.622 43 H ALA 5 HN ALA 5 -8.864 3.807 3.807 44 HA ALA 5 HA ALA 5 -6.247 4.422 4.422 45 1HB ALA 5 HB3 ALA 5 -8.987 5.659 5.659 46 2HB ALA 5 HB1 ALA 5 -7.585 6.578 6.578 47 3HB ALA 5 HB2 ALA 5 -7.997 5.050 5.050 48 H ARG 6 HN ARG 6 -8.174 5.403 5.403 49 HA ARG 6 HA ARG 6 -6.394 7.669 7.669 50 1HB ARG 6 HB1 ARG 6 -7.947 8.368 8.368 51 2HB ARG 6 HB2 ARG 6 -8.972 7.573 7.573 52 1HG ARG 6 HG1 ARG 6 -9.771 6.380 6.380 53 2HG ARG 6 HG2 ARG 6 -8.259 5.476 5.476 54 1HD ARG 6 HD1 ARG 6 -7.780 7.921 7.921 55 2HD ARG 6 HD2 ARG 6 -9.180 7.118 7.118 56 HE ARG 6 HE ARG 6 -7.299 5.091 5.091 57 1HH1 ARG 6 HH21 ARG 6 -5.666 7.761 7.761 58 2HH1 ARG 6 HH22 ARG 6 -5.329 7.566 7.566 59 1HH2 ARG 6 HH11 ARG 6 -7.635 5.016 5.016 60 2HH2 ARG 6 HH12 ARG 6 -6.444 6.015 6.015 61 H VAL 7 HN VAL 7 -6.428 4.352 4.352 62 HA VAL 7 HA VAL 7 -5.059 4.634 4.634 63 HB VAL 7 HB VAL 7 -6.723 2.778 2.778 64 1HG1 VAL 7 HG11 VAL 7 -4.375 1.821 1.821 65 2HG1 VAL 7 HG12 VAL 7 -5.764 0.826 0.826 66 3HG1 VAL 7 HG13 VAL 7 -5.981 2.239 2.239 67 1HG2 VAL 7 HG21 VAL 7 -4.530 2.833 2.833 68 2HG2 VAL 7 HG22 VAL 7 -5.698 1.511 1.511 69 3HG2 VAL 7 HG23 VAL 7 -4.200 1.387 1.387 70 H GLU 8 HN GLU 8 -4.317 3.848 3.848 71 HA GLU 8 HA GLU 8 -1.627 2.942 2.942 72 1HB GLU 8 HB1 GLU 8 -3.327 3.437 3.437 73 2HB GLU 8 HB2 GLU 8 -1.722 4.113 4.113 74 1HG GLU 8 HG1 GLU 8 -1.122 1.997 1.997 75 2HG GLU 8 HG2 GLU 8 -1.157 1.674 1.674 76 H GLN 9 HN GLN 9 -3.031 6.125 6.125 77 HA GLN 9 HA GLN 9 -0.628 7.561 7.561 78 1HB GLN 9 HB1 GLN 9 -3.338 8.196 8.196 79 2HB GLN 9 HB2 GLN 9 -2.588 9.073 9.073 80 1HG GLN 9 HG1 GLN 9 -0.858 9.899 9.899 81 2HG GLN 9 HG2 GLN 9 -1.868 9.212 9.212 82 1HE2 GLN 9 HE22 GLN 9 -3.516 12.350 12.350 83 2HE2 GLN 9 HE21 GLN 9 -2.548 11.241 11.241 84 H GLU 10 HN GLU 10 -2.395 6.904 6.904 85 HA GLU 10 HA GLU 10 -0.523 8.284 8.284 86 1HB GLU 10 HB1 GLU 10 -2.800 6.443 6.443 87 2HB GLU 10 HB2 GLU 10 -1.584 6.383 6.383 88 1HG GLU 10 HG1 GLU 10 -2.265 9.113 9.113 89 2HG GLU 10 HG2 GLU 10 -3.617 8.236 8.236 90 H LEU 11 HN LEU 11 -0.833 4.843 4.843 91 HA LEU 11 HA LEU 11 1.429 3.985 3.985 92 1HB LEU 11 HB1 LEU 11 0.039 2.768 2.768 93 2HB LEU 11 HB2 LEU 11 1.331 1.960 1.960 94 HG LEU 11 HG LEU 11 -0.924 3.056 3.056 95 1HD1 LEU 11 HD11 LEU 11 -1.216 0.994 0.994 96 2HD1 LEU 11 HD12 LEU 11 -1.915 0.595 0.595 97 3HD1 LEU 11 HD13 LEU 11 -2.432 2.050 2.050 98 1HD2 LEU 11 HD23 LEU 11 1.269 1.268 1.268 99 2HD2 LEU 11 HD21 LEU 11 0.070 1.720 1.720 100 3HD2 LEU 11 HD22 LEU 11 -0.204 0.315 0.315 101 H GLN 12 HN GLN 12 1.229 5.856 5.856 102 HA GLN 12 HA GLN 12 3.611 4.895 4.895 103 1HB GLN 12 HB1 GLN 12 1.599 6.445 6.445 104 2HB GLN 12 HB2 GLN 12 2.699 7.724 7.724 105 1HG GLN 12 HG1 GLN 12 4.275 7.197 7.197 106 2HG GLN 12 HG2 GLN 12 3.807 5.497 5.497 107 1HE2 GLN 12 HE22 GLN 12 2.217 6.363 6.363 108 2HE2 GLN 12 HE21 GLN 12 3.525 5.550 5.550 109 H ALA 13 HN ALA 13 2.971 7.835 7.835 110 HA ALA 13 HA ALA 13 5.676 8.706 8.706 111 1HB ALA 13 HB2 ALA 13 3.154 9.341 9.341 112 2HB ALA 13 HB3 ALA 13 4.556 9.550 9.550 113 3HB ALA 13 HB1 ALA 13 4.467 10.414 10.414 114 H LEU 14 HN LEU 14 4.069 6.120 6.120 115 HA LEU 14 HA LEU 14 5.898 5.994 5.994 116 1HB LEU 14 HB1 LEU 14 3.544 4.569 4.569 117 2HB LEU 14 HB2 LEU 14 4.791 3.442 3.442 118 HG LEU 14 HG LEU 14 5.012 4.785 4.785 119 1HD1 LEU 14 HD12 LEU 14 3.444 6.622 6.622 120 2HD1 LEU 14 HD13 LEU 14 2.436 6.068 6.068 121 3HD1 LEU 14 HD11 LEU 14 4.011 6.793 6.793 122 1HD2 LEU 14 HD22 LEU 14 2.877 3.041 3.041 123 2HD2 LEU 14 HD23 LEU 14 3.611 3.201 3.201 124 3HD2 LEU 14 HD21 LEU 14 2.244 4.222 4.222 125 H GLU 15 HN GLU 15 5.593 4.225 4.225 126 HA GLU 15 HA GLU 15 8.021 2.682 2.682 127 1HB GLU 15 HB1 GLU 15 6.252 2.984 2.984 128 2HB GLU 15 HB2 GLU 15 7.699 1.974 1.974 129 1HG GLU 15 HG1 GLU 15 5.342 1.700 1.700 130 2HG GLU 15 HG2 GLU 15 5.664 0.654 0.654 131 H ALA 16 HN ALA 16 7.308 5.789 5.789 132 HA ALA 16 HA ALA 16 9.618 5.995 5.995 133 1HB ALA 16 HB2 ALA 16 7.360 7.435 7.435 134 2HB ALA 16 HB3 ALA 16 8.388 8.436 8.436 135 3HB ALA 16 HB1 ALA 16 8.854 8.115 8.115 136 H ARG 17 HN ARG 17 8.846 7.163 7.163 137 HA ARG 17 HA ARG 17 11.723 7.850 7.850 138 1HB ARG 17 HB1 ARG 17 9.791 9.465 9.465 139 2HB ARG 17 HB2 ARG 17 9.517 8.405 8.405 140 1HG ARG 17 HG1 ARG 17 12.117 8.692 8.692 141 2HG ARG 17 HG2 ARG 17 11.883 10.148 10.148 142 1HD ARG 17 HD1 ARG 17 9.774 10.158 10.158 143 2HD ARG 17 HD2 ARG 17 11.191 9.660 9.660 144 HE ARG 17 HE ARG 17 11.476 12.046 12.046 145 1HH1 ARG 17 HH21 ARG 17 9.846 11.682 11.682 146 2HH1 ARG 17 HH22 ARG 17 10.917 12.608 12.608 147 1HH2 ARG 17 HH11 ARG 17 13.417 12.794 12.794 148 2HH2 ARG 17 HH12 ARG 17 12.938 13.239 13.239 149 H GLY 18 HN GLY 18 11.387 5.157 5.157 150 1HA GLY 18 HA1 GLY 18 11.263 4.273 4.273 151 2HA GLY 18 HA2 GLY 18 11.011 3.211 3.211 152 H THR 19 HN THR 19 12.799 2.195 2.195 153 HA THR 19 HA THR 19 15.456 2.971 2.971 154 HB THR 19 HB THR 19 15.325 3.485 3.485 155 HG1 THR 19 HG1 THR 19 17.190 2.327 2.327 156 1HG2 THR 19 HG21 THR 19 13.948 0.934 0.934 157 2HG2 THR 19 HG22 THR 19 15.266 0.949 0.949 158 3HG2 THR 19 HG23 THR 19 14.005 2.180 2.180 159 H ASP 20 HN ASP 20 13.266 0.892 0.892 160 HA ASP 20 HA ASP 20 15.123 -1.232 -1.232 161 1HB ASP 20 HB1 ASP 20 14.388 -1.608 -1.608 162 2HB ASP 20 HB2 ASP 20 12.855 -2.112 -2.112 163 H SER 21 HN SER 21 13.648 0.294 0.294 164 HA SER 21 HA SER 21 11.023 -0.729 -0.729 165 1HB SER 21 HB1 SER 21 13.002 0.740 0.740 166 2HB SER 21 HB2 SER 21 11.315 0.450 0.450 167 HG SER 21 HG SER 21 12.213 2.462 2.462 168 H ASN 22 HN ASN 22 10.953 -1.406 -1.406 169 HA ASN 22 HA ASN 22 11.171 -3.283 -3.283 170 1HB ASN 22 HB1 ASN 22 13.642 -2.157 -2.157 171 2HB ASN 22 HB2 ASN 22 13.970 -3.786 -3.786 172 1HD2 ASN 22 HD22 ASN 22 13.697 -5.261 -5.261 173 2HD2 ASN 22 HD21 ASN 22 14.015 -5.486 -5.486 174 H ALA 23 HN ALA 23 10.709 -3.557 -3.557 175 HA ALA 23 HA ALA 23 11.126 -6.492 -6.492 176 1HB ALA 23 HB3 ALA 23 12.535 -4.648 -4.648 177 2HB ALA 23 HB1 ALA 23 11.290 -5.293 -5.293 178 3HB ALA 23 HB2 ALA 23 12.422 -6.387 -6.387 179 H GLU 24 HN GLU 24 9.447 -3.694 -3.694 180 HA GLU 24 HA GLU 24 7.334 -5.407 -5.407 181 1HB GLU 24 HB1 GLU 24 7.820 -2.429 -2.429 182 2HB GLU 24 HB2 GLU 24 6.317 -3.128 -3.128 183 1HG GLU 24 HG1 GLU 24 9.045 -4.017 -4.017 184 2HG GLU 24 HG2 GLU 24 8.132 -2.727 -2.727 185 H LEU 25 HN LEU 25 7.844 -5.095 -5.095 186 HA LEU 25 HA LEU 25 5.498 -3.665 -3.665 187 1HB LEU 25 HB1 LEU 25 7.460 -5.541 -5.541 188 2HB LEU 25 HB2 LEU 25 6.165 -4.691 -4.691 189 HG LEU 25 HG LEU 25 8.094 -3.156 -3.156 190 1HD1 LEU 25 HD12 LEU 25 9.470 -4.540 -4.540 191 2HD1 LEU 25 HD13 LEU 25 8.536 -3.938 -3.938 192 3HD1 LEU 25 HD11 LEU 25 9.542 -2.832 -2.832 193 1HD2 LEU 25 HD23 LEU 25 6.030 -2.097 -2.097 194 2HD2 LEU 25 HD21 LEU 25 7.507 -1.354 -1.354 195 3HD2 LEU 25 HD22 LEU 25 6.602 -2.481 -2.481 196 H ARG 26 HN ARG 26 6.444 -7.105 -7.105 197 HA ARG 26 HA ARG 26 3.811 -8.008 -8.008 198 1HB ARG 26 HB1 ARG 26 6.034 -9.582 -9.582 199 2HB ARG 26 HB2 ARG 26 4.663 -10.250 -10.250 200 1HG ARG 26 HG1 ARG 26 6.555 -8.294 -8.294 201 2HG ARG 26 HG2 ARG 26 6.926 -10.018 -10.018 202 1HD ARG 26 HD1 ARG 26 5.628 -10.251 -10.251 203 2HD ARG 26 HD2 ARG 26 4.241 -9.880 -9.880 204 HE ARG 26 HE ARG 26 4.286 -7.620 -7.620 205 1HH1 ARG 26 HH11 ARG 26 7.166 -7.063 -7.063 206 2HH1 ARG 26 HH12 ARG 26 7.481 -7.084 -7.084 207 1HH2 ARG 26 HH21 ARG 26 4.539 -8.740 -8.740 208 2HH2 ARG 26 HH22 ARG 26 5.993 -8.035 -8.035 209 H ALA 27 HN ALA 27 5.520 -7.665 -7.665 210 HA ALA 27 HA ALA 27 3.588 -8.981 -8.981 211 1HB ALA 27 HB3 ALA 27 5.989 -8.039 -8.039 212 2HB ALA 27 HB1 ALA 27 5.090 -6.589 -6.589 213 3HB ALA 27 HB2 ALA 27 4.758 -8.121 -8.121 214 H MET 28 HN MET 28 3.742 -5.714 -5.714 215 HA MET 28 HA MET 28 1.669 -4.581 -4.581 216 1HB MET 28 HB1 MET 28 3.385 -3.535 -3.535 217 2HB MET 28 HB2 MET 28 1.954 -3.658 -3.658 218 1HG MET 28 HG1 MET 28 1.609 -2.535 -2.535 219 2HG MET 28 HG2 MET 28 2.392 -1.517 -1.517 220 1HE MET 28 HE3 MET 28 1.561 -0.880 -0.880 221 2HE MET 28 HE1 MET 28 0.995 -2.438 -2.438 222 3HE MET 28 HE2 MET 28 -0.075 -1.038 -1.038 223 H GLU 29 HN GLU 29 1.617 -6.708 -6.708 224 HA GLU 29 HA GLU 29 -1.039 -6.173 -6.173 225 1HB GLU 29 HB1 GLU 29 1.004 -8.233 -8.233 226 2HB GLU 29 HB2 GLU 29 -0.636 -8.882 -8.882 227 1HG GLU 29 HG1 GLU 29 -1.059 -7.890 -7.890 228 2HG GLU 29 HG2 GLU 29 -0.401 -6.348 -6.348 229 H ALA 30 HN ALA 30 0.169 -8.655 -8.655 230 HA ALA 30 HA ALA 30 -2.418 -9.684 -9.684 231 1HB ALA 30 HB3 ALA 30 0.324 -9.958 -9.958 232 2HB ALA 30 HB1 ALA 30 -0.904 -10.132 -10.132 233 3HB ALA 30 HB2 ALA 30 -0.939 -11.178 -11.178 234 H LYS 31 HN LYS 31 -0.315 -7.541 -7.541 235 HA LYS 31 HA LYS 31 -2.232 -6.926 -6.926 236 1HB LYS 31 HB1 LYS 31 0.370 -6.042 -6.042 237 2HB LYS 31 HB2 LYS 31 -0.634 -4.598 -4.598 238 1HG LYS 31 HG1 LYS 31 -1.452 -5.484 -5.484 239 2HG LYS 31 HG2 LYS 31 -0.269 -6.785 -6.785 240 1HD LYS 31 HD1 LYS 31 1.561 -5.272 -5.272 241 2HD LYS 31 HD2 LYS 31 0.527 -3.876 -3.876 242 1HE LYS 31 HE1 LYS 31 0.194 -5.625 -5.625 243 2HE LYS 31 HE2 LYS 31 1.265 -4.224 -4.224 244 1HZ LYS 31 HZ1 LYS 31 -1.632 -4.175 -4.175 245 2HZ LYS 31 HZ2 LYS 31 -0.947 -3.671 -3.671 246 3HZ LYS 31 HZ3 LYS 31 -0.596 -2.832 -2.832 247 H LEU 32 HN LEU 32 -2.062 -5.894 -5.894 248 HA LEU 32 HA LEU 32 -3.502 -3.433 -3.433 249 1HB LEU 32 HB1 LEU 32 -2.349 -3.877 -3.877 250 2HB LEU 32 HB2 LEU 32 -3.182 -5.416 -5.416 251 HG LEU 32 HG LEU 32 -5.314 -4.248 -4.248 252 1HD1 LEU 32 HD12 LEU 32 -3.618 -1.800 -1.800 253 2HD1 LEU 32 HD13 LEU 32 -5.203 -1.709 -1.709 254 3HD1 LEU 32 HD11 LEU 32 -5.054 -2.335 -2.335 255 1HD2 LEU 32 HD22 LEU 32 -2.976 -3.892 -3.892 256 2HD2 LEU 32 HD23 LEU 32 -4.635 -4.290 -4.290 257 3HD2 LEU 32 HD21 LEU 32 -4.158 -2.605 -2.605 258 H LYS 33 HN LYS 33 -4.616 -6.748 -6.748 259 HA LYS 33 HA LYS 33 -7.402 -5.972 -5.972 260 1HB LYS 33 HB1 LYS 33 -5.953 -8.194 -8.194 261 2HB LYS 33 HB2 LYS 33 -6.897 -8.799 -8.799 262 1HG LYS 33 HG1 LYS 33 -8.775 -7.306 -7.306 263 2HG LYS 33 HG2 LYS 33 -7.798 -7.848 -7.848 264 1HD LYS 33 HD1 LYS 33 -9.143 -9.577 -9.577 265 2HD LYS 33 HD2 LYS 33 -9.515 -9.507 -9.507 266 1HE LYS 33 HE1 LYS 33 -6.860 -10.404 -10.404 267 2HE LYS 33 HE2 LYS 33 -8.122 -11.490 -11.490 268 1HZ LYS 33 HZ3 LYS 33 -7.887 -9.926 -9.926 269 2HZ LYS 33 HZ1 LYS 33 -6.308 -9.772 -9.772 270 3HZ LYS 33 HZ2 LYS 33 -6.923 -11.308 -11.308 271 H ALA 34 HN ALA 34 -5.145 -6.921 -6.921 272 HA ALA 34 HA ALA 34 -7.195 -7.739 -7.739 273 1HB ALA 34 HB2 ALA 34 -4.482 -8.147 -8.147 274 2HB ALA 34 HB3 ALA 34 -4.581 -6.924 -6.924 275 3HB ALA 34 HB1 ALA 34 -5.446 -8.450 -8.450 276 H GLU 35 HN GLU 35 -5.523 -4.762 -4.762 277 HA GLU 35 HA GLU 35 -6.507 -3.408 -3.408 278 1HB GLU 35 HB1 GLU 35 -4.305 -2.997 -2.997 279 2HB GLU 35 HB2 GLU 35 -5.404 -1.775 -1.775 280 1HG GLU 35 HG1 GLU 35 -4.641 -0.525 -0.525 281 2HG GLU 35 HG2 GLU 35 -5.799 -1.472 -1.472 282 H ILE 36 HN ILE 36 -7.111 -3.346 -3.346 283 HA ILE 36 HA ILE 36 -8.986 -1.240 -1.240 284 HB ILE 36 HB ILE 36 -7.957 -2.606 -2.606 285 1HG1 ILE 36 HG11 ILE 36 -10.551 -2.344 -2.344 286 2HG1 ILE 36 HG12 ILE 36 -10.467 -1.166 -1.166 287 1HG2 ILE 36 HG22 ILE 36 -8.941 -4.777 -4.777 288 2HG2 ILE 36 HG23 ILE 36 -10.506 -4.196 -4.196 289 3HG2 ILE 36 HG21 ILE 36 -9.201 -4.482 -4.482 290 1HD1 ILE 36 HD11 ILE 36 -7.997 -0.970 -0.970 291 2HD1 ILE 36 HD12 ILE 36 -9.202 -1.093 -1.093 292 3HD1 ILE 36 HD13 ILE 36 -9.328 0.185 0.185 293 H GLN 37 HN GLN 37 -9.367 -4.590 -4.590 294 HA GLN 37 HA GLN 37 -12.104 -4.986 -4.986 295 1HB GLN 37 HB1 GLN 37 -9.927 -6.115 -6.115 296 2HB GLN 37 HB2 GLN 37 -11.095 -5.682 -5.682 297 1HG GLN 37 HG1 GLN 37 -12.570 -6.799 -6.799 298 2HG GLN 37 HG2 GLN 37 -11.192 -7.865 -7.865 299 1HE2 GLN 37 HE22 GLN 37 -12.283 -8.082 -8.082 300 2HE2 GLN 37 HE21 GLN 37 -10.921 -7.417 -7.417 301 H LYS 38 HN LYS 38 -10.285 -2.930 -2.930 302 HA LYS 38 HA LYS 38 -12.535 -1.221 -1.221 303 1HB LYS 38 HB1 LYS 38 -12.979 -3.444 -3.444 304 2HB LYS 38 HB2 LYS 38 -11.823 -2.733 -2.733 305 1HG LYS 38 HG1 LYS 38 -13.329 -1.205 -1.205 306 2HG LYS 38 HG2 LYS 38 -13.811 -0.797 -0.797 307 1HD LYS 38 HD1 LYS 38 -15.331 -2.669 -2.669 308 2HD LYS 38 HD2 LYS 38 -14.714 -3.312 -3.312 309 1HE LYS 38 HE1 LYS 38 -16.471 -2.192 -2.192 310 2HE LYS 38 HE2 LYS 38 -15.440 -0.773 -0.773 311 1HZ LYS 38 HZ2 LYS 38 -16.925 -1.539 -1.539 312 2HZ LYS 38 HZ3 LYS 38 -17.879 -0.999 -0.999 313 3HZ LYS 38 HZ1 LYS 38 -16.662 0.000 0.000 314 1HN NH2 39 1HN NH2 39 -8.801 -0.859 -0.859 315 2HN NH2 39 2HN NH2 39 -9.222 -2.190 -2.190 Start of MODEL 13 1 1H2 SIN 0 1H2 SIN 0 16.665 1.384 1.384 2 2H2 SIN 0 2H2 SIN 0 16.185 1.660 1.660 3 1H3 SIN 0 1H3 SIN 0 15.016 3.000 3.000 4 2H3 SIN 0 2H3 SIN 0 16.026 3.762 3.762 5 H ASP 1 HN ASP 1 13.082 4.192 4.192 6 HA ASP 1 HA ASP 1 11.516 3.849 3.849 7 1HB ASP 1 HB1 ASP 1 13.770 5.517 5.517 8 2HB ASP 1 HB2 ASP 1 12.346 6.557 6.557 9 H TRP 2 HN TRP 2 12.543 6.652 6.652 10 HA TRP 2 HA TRP 2 10.010 7.820 7.820 11 1HB TRP 2 HB1 TRP 2 10.801 8.992 8.992 12 2HB TRP 2 HB2 TRP 2 12.153 8.834 8.834 13 HD1 TRP 2 HD1 TRP 2 13.908 6.880 6.880 14 HE1 TRP 2 HE1 TRP 2 14.686 5.857 5.857 15 HE3 TRP 2 HE3 TRP 2 10.063 8.356 8.356 16 HZ2 TRP 2 HZ2 TRP 2 13.762 5.693 5.693 17 HZ3 TRP 2 HZ3 TRP 2 10.022 7.761 7.761 18 HH2 TRP 2 HH2 TRP 2 11.867 6.429 6.429 19 H LEU 3 HN LEU 3 11.256 4.969 4.969 20 HA LEU 3 HA LEU 3 9.676 4.737 4.737 21 1HB LEU 3 HB1 LEU 3 10.927 2.850 2.850 22 2HB LEU 3 HB2 LEU 3 9.552 2.186 2.186 23 HG LEU 3 HG LEU 3 11.686 1.826 1.826 24 1HD1 LEU 3 HD11 LEU 3 9.283 2.948 2.948 25 2HD1 LEU 3 HD12 LEU 3 10.603 3.736 3.736 26 3HD1 LEU 3 HD13 LEU 3 10.463 1.978 1.978 27 1HD2 LEU 3 HD21 LEU 3 11.839 4.782 4.782 28 2HD2 LEU 3 HD22 LEU 3 13.124 3.575 3.575 29 3HD2 LEU 3 HD23 LEU 3 12.496 4.123 4.123 30 H LYS 4 HN LYS 4 8.786 4.101 4.101 31 HA LYS 4 HA LYS 4 6.233 2.998 2.998 32 1HB LYS 4 HB1 LYS 4 7.698 3.895 3.895 33 2HB LYS 4 HB2 LYS 4 6.331 5.010 5.010 34 1HG LYS 4 HG1 LYS 4 5.082 3.397 3.397 35 2HG LYS 4 HG2 LYS 4 5.259 2.445 2.445 36 1HD LYS 4 HD1 LYS 4 6.465 0.947 0.947 37 2HD LYS 4 HD2 LYS 4 7.698 2.185 2.185 38 1HE LYS 4 HE1 LYS 4 5.330 2.431 2.431 39 2HE LYS 4 HE2 LYS 4 6.304 0.987 0.987 40 1HZ LYS 4 HZ2 LYS 4 7.562 3.646 3.646 41 2HZ LYS 4 HZ3 LYS 4 6.932 3.119 3.119 42 3HZ LYS 4 HZ1 LYS 4 8.175 2.243 2.243 43 H ALA 5 HN ALA 5 7.165 6.440 6.440 44 HA ALA 5 HA ALA 5 4.469 7.397 7.397 45 1HB ALA 5 HB1 ALA 5 6.911 8.566 8.566 46 2HB ALA 5 HB2 ALA 5 6.592 9.126 9.126 47 3HB ALA 5 HB3 ALA 5 5.421 9.437 9.437 48 H ARG 6 HN ARG 6 7.221 6.843 6.843 49 HA ARG 6 HA ARG 6 5.670 7.627 7.627 50 1HB ARG 6 HB1 ARG 6 7.598 7.237 7.237 51 2HB ARG 6 HB2 ARG 6 8.263 7.641 7.641 52 1HG ARG 6 HG1 ARG 6 9.384 5.684 5.684 53 2HG ARG 6 HG2 ARG 6 7.830 4.881 4.881 54 1HD ARG 6 HD1 ARG 6 7.999 5.658 5.658 55 2HD ARG 6 HD2 ARG 6 9.518 4.868 4.868 56 HE ARG 6 HE ARG 6 7.728 3.115 3.115 57 1HH1 ARG 6 HH21 ARG 6 8.286 4.559 4.559 58 2HH1 ARG 6 HH22 ARG 6 7.275 3.449 3.449 59 1HH2 ARG 6 HH11 ARG 6 6.223 1.776 1.776 60 2HH2 ARG 6 HH12 ARG 6 6.109 1.873 1.873 61 H VAL 7 HN VAL 7 5.470 4.943 4.943 62 HA VAL 7 HA VAL 7 4.984 3.033 3.033 63 HB VAL 7 HB VAL 7 4.906 2.798 2.798 64 1HG1 VAL 7 HG13 VAL 7 4.217 0.734 0.734 65 2HG1 VAL 7 HG11 VAL 7 4.478 0.368 0.368 66 3HG1 VAL 7 HG12 VAL 7 3.125 1.390 1.390 67 1HG2 VAL 7 HG23 VAL 7 6.948 2.570 2.570 68 2HG2 VAL 7 HG21 VAL 7 7.035 2.093 2.093 69 3HG2 VAL 7 HG22 VAL 7 6.553 0.917 0.917 70 H GLU 8 HN GLU 8 3.131 4.355 4.355 71 HA GLU 8 HA GLU 8 0.605 3.361 3.361 72 1HB GLU 8 HB1 GLU 8 1.071 5.752 5.752 73 2HB GLU 8 HB2 GLU 8 -0.390 4.769 4.769 74 1HG GLU 8 HG1 GLU 8 1.313 2.806 2.806 75 2HG GLU 8 HG2 GLU 8 2.249 4.130 4.130 76 H GLN 9 HN GLN 9 2.414 6.338 6.338 77 HA GLN 9 HA GLN 9 0.297 7.819 7.819 78 1HB GLN 9 HB1 GLN 9 2.986 8.278 8.278 79 2HB GLN 9 HB2 GLN 9 2.913 8.415 8.415 80 1HG GLN 9 HG1 GLN 9 1.789 10.372 10.372 81 2HG GLN 9 HG2 GLN 9 0.639 9.715 9.715 82 1HE2 GLN 9 HE22 GLN 9 2.187 11.300 11.300 83 2HE2 GLN 9 HE21 GLN 9 0.851 10.439 10.439 84 H GLU 10 HN GLU 10 2.515 5.370 5.370 85 HA GLU 10 HA GLU 10 1.963 5.852 5.852 86 1HB GLU 10 HB1 GLU 10 3.627 4.062 4.062 87 2HB GLU 10 HB2 GLU 10 2.841 3.211 3.211 88 1HG GLU 10 HG1 GLU 10 3.916 5.850 5.850 89 2HG GLU 10 HG2 GLU 10 5.149 4.698 4.698 90 H LEU 11 HN LEU 11 1.098 3.122 3.122 91 HA LEU 11 HA LEU 11 -0.769 1.933 1.933 92 1HB LEU 11 HB1 LEU 11 -0.606 1.910 1.910 93 2HB LEU 11 HB2 LEU 11 -1.734 0.911 0.911 94 HG LEU 11 HG LEU 11 0.936 0.696 0.696 95 1HD1 LEU 11 HD11 LEU 11 0.588 0.057 0.057 96 2HD1 LEU 11 HD12 LEU 11 1.931 -0.512 -0.512 97 3HD1 LEU 11 HD13 LEU 11 1.721 1.214 1.214 98 1HD2 LEU 11 HD22 LEU 11 -1.334 -0.848 -0.848 99 2HD2 LEU 11 HD23 LEU 11 0.230 -1.446 -1.446 100 3HD2 LEU 11 HD21 LEU 11 -0.227 -1.607 -1.607 101 H GLN 12 HN GLN 12 -1.059 4.710 4.710 102 HA GLN 12 HA GLN 12 -3.962 4.754 4.754 103 1HB GLN 12 HB1 GLN 12 -2.724 5.906 5.906 104 2HB GLN 12 HB2 GLN 12 -1.904 6.911 6.911 105 1HG GLN 12 HG1 GLN 12 -3.828 8.070 8.070 106 2HG GLN 12 HG2 GLN 12 -4.009 7.956 7.956 107 1HE2 GLN 12 HE22 GLN 12 -7.242 6.662 6.662 108 2HE2 GLN 12 HE21 GLN 12 -6.362 7.977 7.977 109 H ALA 13 HN ALA 13 -1.481 5.960 5.960 110 HA ALA 13 HA ALA 13 -3.122 7.855 7.855 111 1HB ALA 13 HB3 ALA 13 -0.460 6.752 6.752 112 2HB ALA 13 HB1 ALA 13 -1.224 6.807 6.807 113 3HB ALA 13 HB2 ALA 13 -1.080 8.279 8.279 114 H LEU 14 HN LEU 14 -3.166 4.448 4.448 115 HA LEU 14 HA LEU 14 -4.278 4.156 4.156 116 1HB LEU 14 HB1 LEU 14 -3.430 2.295 2.295 117 2HB LEU 14 HB2 LEU 14 -4.614 1.717 1.717 118 HG LEU 14 HG LEU 14 -1.900 2.902 2.902 119 1HD1 LEU 14 HD13 LEU 14 -2.816 0.203 0.203 120 2HD1 LEU 14 HD11 LEU 14 -2.100 0.298 0.298 121 3HD1 LEU 14 HD12 LEU 14 -1.171 0.806 0.806 122 1HD2 LEU 14 HD23 LEU 14 -4.320 2.476 2.476 123 2HD2 LEU 14 HD21 LEU 14 -2.818 3.267 3.267 124 3HD2 LEU 14 HD22 LEU 14 -2.985 1.519 1.519 125 H GLU 15 HN GLU 15 -5.346 4.058 4.058 126 HA GLU 15 HA GLU 15 -8.098 3.376 3.376 127 1HB GLU 15 HB1 GLU 15 -6.751 3.986 3.986 128 2HB GLU 15 HB2 GLU 15 -8.498 3.781 3.781 129 1HG GLU 15 HG1 GLU 15 -8.315 1.525 1.525 130 2HG GLU 15 HG2 GLU 15 -6.662 1.710 1.710 131 H ALA 16 HN ALA 16 -6.236 6.204 6.204 132 HA ALA 16 HA ALA 16 -8.286 8.035 8.035 133 1HB ALA 16 HB2 ALA 16 -5.784 8.495 8.495 134 2HB ALA 16 HB3 ALA 16 -6.795 9.781 9.781 135 3HB ALA 16 HB1 ALA 16 -5.939 8.687 8.687 136 H ARG 17 HN ARG 17 -8.067 6.186 6.186 137 HA ARG 17 HA ARG 17 -10.060 7.920 7.920 138 1HB ARG 17 HB1 ARG 17 -8.855 7.469 7.469 139 2HB ARG 17 HB2 ARG 17 -8.051 8.604 8.604 140 1HG ARG 17 HG1 ARG 17 -6.587 6.805 6.805 141 2HG ARG 17 HG2 ARG 17 -7.417 5.643 5.643 142 1HD ARG 17 HD1 ARG 17 -6.783 7.279 7.279 143 2HD ARG 17 HD2 ARG 17 -5.604 7.918 7.918 144 HE ARG 17 HE ARG 17 -5.465 5.025 5.025 145 1HH1 ARG 17 HH21 ARG 17 -4.915 7.805 7.805 146 2HH1 ARG 17 HH22 ARG 17 -3.370 7.277 7.277 147 1HH2 ARG 17 HH11 ARG 17 -3.317 4.418 4.418 148 2HH2 ARG 17 HH12 ARG 17 -2.463 5.360 5.360 149 H GLY 18 HN GLY 18 -11.042 5.843 5.843 150 1HA GLY 18 HA1 GLY 18 -11.910 4.063 4.063 151 2HA GLY 18 HA2 GLY 18 -10.777 3.246 3.246 152 H THR 19 HN THR 19 -13.723 2.846 2.846 153 HA THR 19 HA THR 19 -14.579 3.341 3.341 154 HB THR 19 HB THR 19 -16.849 3.563 3.563 155 HG1 THR 19 HG1 THR 19 -15.754 2.528 2.528 156 1HG2 THR 19 HG23 THR 19 -14.909 5.365 5.365 157 2HG2 THR 19 HG21 THR 19 -15.595 5.068 5.068 158 3HG2 THR 19 HG22 THR 19 -16.627 5.643 5.643 159 H ASP 20 HN ASP 20 -13.162 1.010 1.010 160 HA ASP 20 HA ASP 20 -14.990 -1.074 -1.074 161 1HB ASP 20 HB1 ASP 20 -14.986 -0.728 -0.728 162 2HB ASP 20 HB2 ASP 20 -13.527 -1.712 -1.712 163 H SER 21 HN SER 21 -13.082 -0.476 -0.476 164 HA SER 21 HA SER 21 -11.291 -2.720 -2.720 165 1HB SER 21 HB1 SER 21 -10.240 -0.052 -0.052 166 2HB SER 21 HB2 SER 21 -9.193 -1.164 -1.164 167 HG SER 21 HG SER 21 -9.903 -2.778 -2.778 168 H ASN 22 HN ASN 22 -13.185 -1.150 -1.150 169 HA ASN 22 HA ASN 22 -11.370 -0.202 -0.202 170 1HB ASN 22 HB1 ASN 22 -14.153 0.325 0.325 171 2HB ASN 22 HB2 ASN 22 -13.948 0.085 0.085 172 1HD2 ASN 22 HD22 ASN 22 -11.642 3.083 3.083 173 2HD2 ASN 22 HD21 ASN 22 -11.770 1.601 1.601 174 H ALA 23 HN ALA 23 -12.023 -3.074 -3.074 175 HA ALA 23 HA ALA 23 -12.799 -4.082 -4.082 176 1HB ALA 23 HB3 ALA 23 -14.178 -4.557 -4.557 177 2HB ALA 23 HB1 ALA 23 -13.024 -5.889 -5.889 178 3HB ALA 23 HB2 ALA 23 -14.093 -5.716 -5.716 179 H GLU 24 HN GLU 24 -10.612 -4.421 -4.421 180 HA GLU 24 HA GLU 24 -9.129 -6.589 -6.589 181 1HB GLU 24 HB1 GLU 24 -8.481 -5.006 -5.006 182 2HB GLU 24 HB2 GLU 24 -7.726 -6.520 -6.520 183 1HG GLU 24 HG1 GLU 24 -10.190 -7.424 -7.424 184 2HG GLU 24 HG2 GLU 24 -10.513 -6.037 -6.037 185 H LEU 25 HN LEU 25 -9.315 -3.823 -3.823 186 HA LEU 25 HA LEU 25 -6.615 -2.725 -2.725 187 1HB LEU 25 HB1 LEU 25 -9.102 -2.040 -2.040 188 2HB LEU 25 HB2 LEU 25 -7.569 -1.442 -1.442 189 HG LEU 25 HG LEU 25 -7.761 -1.102 -1.102 190 1HD1 LEU 25 HD13 LEU 25 -10.202 -0.903 -0.903 191 2HD1 LEU 25 HD11 LEU 25 -9.693 0.531 0.531 192 3HD1 LEU 25 HD12 LEU 25 -9.538 0.483 0.483 193 1HD2 LEU 25 HD22 LEU 25 -6.160 -0.025 -0.025 194 2HD2 LEU 25 HD23 LEU 25 -6.946 1.095 1.095 195 3HD2 LEU 25 HD21 LEU 25 -7.516 0.958 0.958 196 H ARG 26 HN ARG 26 -8.176 -5.127 -5.127 197 HA ARG 26 HA ARG 26 -6.377 -4.949 -4.949 198 1HB ARG 26 HB1 ARG 26 -8.713 -6.457 -6.457 199 2HB ARG 26 HB2 ARG 26 -7.453 -7.570 -7.570 200 1HG ARG 26 HG1 ARG 26 -8.802 -6.809 -6.809 201 2HG ARG 26 HG2 ARG 26 -7.148 -6.211 -6.211 202 1HD ARG 26 HD1 ARG 26 -8.843 -4.450 -4.450 203 2HD ARG 26 HD2 ARG 26 -7.832 -4.035 -4.035 204 HE ARG 26 HE ARG 26 -10.141 -5.380 -5.380 205 1HH1 ARG 26 HH11 ARG 26 -9.099 -2.661 -2.661 206 2HH1 ARG 26 HH12 ARG 26 -10.425 -1.634 -1.634 207 1HH2 ARG 26 HH21 ARG 26 -11.913 -3.978 -3.978 208 2HH2 ARG 26 HH22 ARG 26 -12.018 -2.380 -2.380 209 H ALA 27 HN ALA 27 -6.519 -6.886 -6.886 210 HA ALA 27 HA ALA 27 -4.357 -8.638 -8.638 211 1HB ALA 27 HB3 ALA 27 -6.062 -8.852 -8.852 212 2HB ALA 27 HB1 ALA 27 -5.039 -7.720 -7.720 213 3HB ALA 27 HB2 ALA 27 -4.394 -9.281 -9.281 214 H MET 28 HN MET 28 -4.444 -5.320 -5.320 215 HA MET 28 HA MET 28 -1.748 -5.227 -5.227 216 1HB MET 28 HB1 MET 28 -3.444 -3.526 -3.526 217 2HB MET 28 HB2 MET 28 -3.490 -2.998 -2.998 218 1HG MET 28 HG1 MET 28 -1.024 -2.514 -2.514 219 2HG MET 28 HG2 MET 28 -1.122 -2.869 -2.869 220 1HE MET 28 HE2 MET 28 -2.893 -1.016 -1.016 221 2HE MET 28 HE3 MET 28 -1.339 -0.204 -0.204 222 3HE MET 28 HE1 MET 28 -2.840 0.666 0.666 223 H GLU 29 HN GLU 29 -3.120 -5.200 -5.200 224 HA GLU 29 HA GLU 29 -1.112 -3.784 -3.784 225 1HB GLU 29 HB1 GLU 29 -3.250 -4.537 -4.537 226 2HB GLU 29 HB2 GLU 29 -2.692 -6.208 -6.208 227 1HG GLU 29 HG1 GLU 29 -0.728 -5.573 -5.573 228 2HG GLU 29 HG2 GLU 29 -1.421 -3.960 -3.960 229 H ALA 30 HN ALA 30 -1.369 -7.320 -7.320 230 HA ALA 30 HA ALA 30 1.224 -7.883 -7.883 231 1HB ALA 30 HB3 ALA 30 -0.681 -9.528 -9.528 232 2HB ALA 30 HB1 ALA 30 -0.262 -9.530 -9.530 233 3HB ALA 30 HB2 ALA 30 0.906 -10.098 -10.098 234 H LYS 31 HN LYS 31 0.060 -7.519 -7.519 235 HA LYS 31 HA LYS 31 2.554 -7.995 -7.995 236 1HB LYS 31 HB1 LYS 31 -0.036 -7.270 -7.270 237 2HB LYS 31 HB2 LYS 31 1.008 -5.971 -5.971 238 1HG LYS 31 HG1 LYS 31 2.539 -8.072 -8.072 239 2HG LYS 31 HG2 LYS 31 0.960 -8.856 -8.856 240 1HD LYS 31 HD1 LYS 31 0.144 -7.150 -7.150 241 2HD LYS 31 HD2 LYS 31 1.667 -6.268 -6.268 242 1HE LYS 31 HE1 LYS 31 2.095 -9.068 -9.068 243 2HE LYS 31 HE2 LYS 31 1.061 -8.258 -8.258 244 1HZ LYS 31 HZ2 LYS 31 3.511 -6.935 -6.935 245 2HZ LYS 31 HZ3 LYS 31 3.616 -8.134 -8.134 246 3HZ LYS 31 HZ1 LYS 31 2.687 -6.742 -6.742 247 H LEU 32 HN LEU 32 1.524 -5.347 -5.347 248 HA LEU 32 HA LEU 32 2.931 -3.180 -3.180 249 1HB LEU 32 HB1 LEU 32 1.432 -2.926 -2.926 250 2HB LEU 32 HB2 LEU 32 2.556 -3.845 -3.845 251 HG LEU 32 HG LEU 32 4.146 -1.869 -1.869 252 1HD1 LEU 32 HD13 LEU 32 1.876 -0.838 -0.838 253 2HD1 LEU 32 HD11 LEU 32 1.657 -0.530 -0.530 254 3HD1 LEU 32 HD12 LEU 32 3.010 0.204 0.204 255 1HD2 LEU 32 HD21 LEU 32 3.801 -2.862 -2.862 256 2HD2 LEU 32 HD22 LEU 32 4.552 -1.283 -1.283 257 3HD2 LEU 32 HD23 LEU 32 2.850 -1.391 -1.391 258 H LYS 33 HN LYS 33 4.142 -5.169 -5.169 259 HA LYS 33 HA LYS 33 6.843 -4.294 -4.294 260 1HB LYS 33 HB1 LYS 33 5.592 -6.672 -6.672 261 2HB LYS 33 HB2 LYS 33 7.337 -6.408 -6.408 262 1HG LYS 33 HG1 LYS 33 7.039 -4.223 -4.223 263 2HG LYS 33 HG2 LYS 33 5.286 -4.378 -4.378 264 1HD LYS 33 HD1 LYS 33 5.214 -6.056 -6.056 265 2HD LYS 33 HD2 LYS 33 6.919 -6.459 -6.459 266 1HE LYS 33 HE1 LYS 33 7.353 -4.024 -4.024 267 2HE LYS 33 HE2 LYS 33 5.693 -4.088 -4.088 268 1HZ LYS 33 HZ3 LYS 33 7.821 -6.044 -6.044 269 2HZ LYS 33 HZ1 LYS 33 7.308 -4.776 -4.776 270 3HZ LYS 33 HZ2 LYS 33 6.234 -6.033 -6.033 271 H ALA 34 HN ALA 34 5.013 -6.917 -6.917 272 HA ALA 34 HA ALA 34 7.142 -8.506 -8.506 273 1HB ALA 34 HB1 ALA 34 4.398 -8.524 -8.524 274 2HB ALA 34 HB2 ALA 34 4.937 -8.145 -8.145 275 3HB ALA 34 HB3 ALA 34 5.504 -9.612 -9.612 276 H GLU 35 HN GLU 35 5.832 -5.453 -5.453 277 HA GLU 35 HA GLU 35 7.393 -5.544 -5.544 278 1HB GLU 35 HB1 GLU 35 5.196 -4.099 -4.099 279 2HB GLU 35 HB2 GLU 35 6.488 -2.901 -2.901 280 1HG GLU 35 HG1 GLU 35 6.568 -4.589 -4.589 281 2HG GLU 35 HG2 GLU 35 5.111 -3.603 -3.603 282 H ILE 36 HN ILE 36 7.691 -3.988 -3.988 283 HA ILE 36 HA ILE 36 9.826 -2.258 -2.258 284 HB ILE 36 HB ILE 36 9.490 -4.135 -4.135 285 1HG1 ILE 36 HG11 ILE 36 8.505 -1.295 -1.295 286 2HG1 ILE 36 HG12 ILE 36 7.490 -2.735 -2.735 287 1HG2 ILE 36 HG23 ILE 36 11.540 -2.264 -2.264 288 2HG2 ILE 36 HG21 ILE 36 10.583 -1.563 -1.563 289 3HG2 ILE 36 HG22 ILE 36 11.327 -3.149 -3.149 290 1HD1 ILE 36 HD11 ILE 36 8.583 -3.177 -3.177 291 2HD1 ILE 36 HD12 ILE 36 8.768 -1.423 -1.423 292 3HD1 ILE 36 HD13 ILE 36 7.165 -2.144 -2.144 293 H GLN 37 HN GLN 37 9.897 -5.777 -5.777 294 HA GLN 37 HA GLN 37 12.778 -5.974 -5.974 295 1HB GLN 37 HB1 GLN 37 10.898 -7.746 -7.746 296 2HB GLN 37 HB2 GLN 37 11.064 -8.172 -8.172 297 1HG GLN 37 HG1 GLN 37 13.584 -7.827 -7.827 298 2HG GLN 37 HG2 GLN 37 12.615 -9.256 -9.256 299 1HE2 GLN 37 HE22 GLN 37 14.288 -10.775 -10.775 300 2HE2 GLN 37 HE21 GLN 37 14.052 -10.770 -10.770 301 H LYS 38 HN LYS 38 10.545 -7.085 -7.085 302 HA LYS 38 HA LYS 38 12.434 -7.185 -7.185 303 1HB LYS 38 HB1 LYS 38 9.546 -6.331 -6.331 304 2HB LYS 38 HB2 LYS 38 10.570 -7.126 -7.126 305 1HG LYS 38 HG1 LYS 38 10.777 -8.908 -8.908 306 2HG LYS 38 HG2 LYS 38 9.169 -8.268 -8.268 307 1HD LYS 38 HD1 LYS 38 8.279 -9.360 -9.360 308 2HD LYS 38 HD2 LYS 38 9.542 -8.769 -8.769 309 1HE LYS 38 HE1 LYS 38 10.033 -11.006 -11.006 310 2HE LYS 38 HE2 LYS 38 9.423 -11.313 -11.313 311 1HZ LYS 38 HZ1 LYS 38 11.451 -9.712 -9.712 312 2HZ LYS 38 HZ2 LYS 38 12.055 -10.420 -10.420 313 3HZ LYS 38 HZ3 LYS 38 11.615 -11.397 -11.397 314 1HN NH2 39 1HN NH2 39 10.714 -3.598 -3.598 315 2HN NH2 39 2HN NH2 39 11.948 -3.965 -3.965 Start of MODEL 14 1 1H2 SIN 0 1H2 SIN 0 12.213 1.348 1.348 2 2H2 SIN 0 2H2 SIN 0 12.272 0.007 0.007 3 1H3 SIN 0 1H3 SIN 0 12.862 1.716 1.716 4 2H3 SIN 0 2H3 SIN 0 14.467 1.316 1.316 5 H ASP 1 HN ASP 1 12.561 4.200 4.200 6 HA ASP 1 HA ASP 1 11.229 3.692 3.692 7 1HB ASP 1 HB1 ASP 1 13.315 4.533 4.533 8 2HB ASP 1 HB2 ASP 1 13.111 6.063 6.063 9 H TRP 2 HN TRP 2 12.230 6.265 6.265 10 HA TRP 2 HA TRP 2 10.072 8.014 8.014 11 1HB TRP 2 HB1 TRP 2 10.580 8.825 8.825 12 2HB TRP 2 HB2 TRP 2 12.107 8.369 8.369 13 HD1 TRP 2 HD1 TRP 2 13.030 5.887 5.887 14 HE1 TRP 2 HE1 TRP 2 12.874 4.560 4.560 15 HE3 TRP 2 HE3 TRP 2 9.209 8.396 8.396 16 HZ2 TRP 2 HZ2 TRP 2 11.303 4.573 4.573 17 HZ3 TRP 2 HZ3 TRP 2 8.395 7.730 7.730 18 HH2 TRP 2 HH2 TRP 2 9.438 5.820 5.820 19 H LEU 3 HN LEU 3 10.271 4.972 4.972 20 HA LEU 3 HA LEU 3 7.970 5.138 5.138 21 1HB LEU 3 HB1 LEU 3 9.435 2.876 2.876 22 2HB LEU 3 HB2 LEU 3 7.882 2.551 2.551 23 HG LEU 3 HG LEU 3 9.228 4.183 4.183 24 1HD1 LEU 3 HD12 LEU 3 11.245 3.539 3.539 25 2HD1 LEU 3 HD13 LEU 3 11.139 1.984 1.984 26 3HD1 LEU 3 HD11 LEU 3 11.437 3.455 3.455 27 1HD2 LEU 3 HD23 LEU 3 8.096 1.568 1.568 28 2HD2 LEU 3 HD21 LEU 3 8.412 2.517 2.517 29 3HD2 LEU 3 HD22 LEU 3 9.647 1.425 1.425 30 H LYS 4 HN LYS 4 8.223 4.421 4.421 31 HA LYS 4 HA LYS 4 5.584 3.478 3.478 32 1HB LYS 4 HB1 LYS 4 7.740 4.571 4.571 33 2HB LYS 4 HB2 LYS 4 6.148 5.033 5.033 34 1HG LYS 4 HG1 LYS 4 6.199 2.984 2.984 35 2HG LYS 4 HG2 LYS 4 5.738 2.397 2.397 36 1HD LYS 4 HD1 LYS 4 7.777 1.459 1.459 37 2HD LYS 4 HD2 LYS 4 8.631 2.841 2.841 38 1HE LYS 4 HE1 LYS 4 7.138 0.835 0.835 39 2HE LYS 4 HE2 LYS 4 8.842 0.644 0.644 40 1HZ LYS 4 HZ2 LYS 4 8.916 3.117 3.117 41 2HZ LYS 4 HZ3 LYS 4 7.557 2.618 2.618 42 3HZ LYS 4 HZ1 LYS 4 9.036 1.810 1.810 43 H ALA 5 HN ALA 5 6.815 6.772 6.772 44 HA ALA 5 HA ALA 5 4.242 7.983 7.983 45 1HB ALA 5 HB3 ALA 5 6.458 9.124 9.124 46 2HB ALA 5 HB1 ALA 5 6.618 9.239 9.239 47 3HB ALA 5 HB2 ALA 5 5.305 10.082 10.082 48 H ARG 6 HN ARG 6 6.068 7.293 7.293 49 HA ARG 6 HA ARG 6 3.978 8.431 8.431 50 1HB ARG 6 HB1 ARG 6 5.363 7.861 7.861 51 2HB ARG 6 HB2 ARG 6 6.471 8.347 8.347 52 1HG ARG 6 HG1 ARG 6 7.506 6.363 6.363 53 2HG ARG 6 HG2 ARG 6 6.111 5.621 5.621 54 1HD ARG 6 HD1 ARG 6 4.990 5.518 5.518 55 2HD ARG 6 HD2 ARG 6 6.485 6.107 6.107 56 HE ARG 6 HE ARG 6 7.085 3.817 3.817 57 1HH1 ARG 6 HH21 ARG 6 4.454 3.307 3.307 58 2HH1 ARG 6 HH22 ARG 6 5.124 2.442 2.442 59 1HH2 ARG 6 HH11 ARG 6 8.396 3.337 3.337 60 2HH2 ARG 6 HH12 ARG 6 7.355 2.458 2.458 61 H VAL 7 HN VAL 7 4.168 5.595 5.595 62 HA VAL 7 HA VAL 7 2.865 3.929 3.929 63 HB VAL 7 HB VAL 7 3.804 3.410 3.410 64 1HG1 VAL 7 HG12 VAL 7 1.771 1.993 1.993 65 2HG1 VAL 7 HG13 VAL 7 3.069 0.957 0.957 66 3HG1 VAL 7 HG11 VAL 7 2.106 1.903 1.903 67 1HG2 VAL 7 HG23 VAL 7 5.126 3.330 3.330 68 2HG2 VAL 7 HG21 VAL 7 5.570 2.366 2.366 69 3HG2 VAL 7 HG22 VAL 7 4.564 1.664 1.664 70 H GLU 8 HN GLU 8 2.114 5.466 5.466 71 HA GLU 8 HA GLU 8 -0.538 4.446 4.446 72 1HB GLU 8 HB1 GLU 8 0.574 7.105 7.105 73 2HB GLU 8 HB2 GLU 8 -0.900 6.334 6.334 74 1HG GLU 8 HG1 GLU 8 0.360 4.470 4.470 75 2HG GLU 8 HG2 GLU 8 1.842 5.046 5.046 76 H GLN 9 HN GLN 9 0.442 7.716 7.716 77 HA GLN 9 HA GLN 9 -2.046 8.595 8.595 78 1HB GLN 9 HB1 GLN 9 -0.851 10.110 10.110 79 2HB GLN 9 HB2 GLN 9 0.070 9.950 9.950 80 1HG GLN 9 HG1 GLN 9 1.637 8.456 8.456 81 2HG GLN 9 HG2 GLN 9 0.610 8.244 8.244 82 1HE2 GLN 9 HE22 GLN 9 2.927 10.678 10.678 83 2HE2 GLN 9 HE21 GLN 9 2.678 9.005 9.005 84 H GLU 10 HN GLU 10 0.056 6.197 6.197 85 HA GLU 10 HA GLU 10 -1.102 6.213 6.213 86 1HB GLU 10 HB1 GLU 10 0.785 4.563 4.563 87 2HB GLU 10 HB2 GLU 10 -0.215 3.623 3.623 88 1HG GLU 10 HG1 GLU 10 1.411 6.080 6.080 89 2HG GLU 10 HG2 GLU 10 1.836 4.414 4.414 90 H LEU 11 HN LEU 11 -1.493 3.754 3.754 91 HA LEU 11 HA LEU 11 -3.789 2.561 2.561 92 1HB LEU 11 HB1 LEU 11 -3.083 2.542 2.542 93 2HB LEU 11 HB2 LEU 11 -4.034 1.343 1.343 94 HG LEU 11 HG LEU 11 -1.421 1.797 1.797 95 1HD1 LEU 11 HD11 LEU 11 -1.033 2.185 2.185 96 2HD1 LEU 11 HD12 LEU 11 -1.363 0.460 0.460 97 3HD1 LEU 11 HD13 LEU 11 -0.007 1.007 1.007 98 1HD2 LEU 11 HD23 LEU 11 -3.275 -0.151 -0.151 99 2HD2 LEU 11 HD21 LEU 11 -1.572 -0.470 -0.470 100 3HD2 LEU 11 HD22 LEU 11 -2.240 -0.798 -0.798 101 H GLN 12 HN GLN 12 -3.458 5.525 5.525 102 HA GLN 12 HA GLN 12 -6.177 5.566 5.566 103 1HB GLN 12 HB1 GLN 12 -4.109 6.845 6.845 104 2HB GLN 12 HB2 GLN 12 -4.429 7.989 7.989 105 1HG GLN 12 HG1 GLN 12 -6.678 8.387 8.387 106 2HG GLN 12 HG2 GLN 12 -6.479 7.132 7.132 107 1HE2 GLN 12 HE22 GLN 12 -5.744 10.256 10.256 108 2HE2 GLN 12 HE21 GLN 12 -7.097 9.439 9.439 109 H ALA 13 HN ALA 13 -4.457 7.180 7.180 110 HA ALA 13 HA ALA 13 -6.675 8.642 8.642 111 1HB ALA 13 HB2 ALA 13 -4.107 8.601 8.601 112 2HB ALA 13 HB3 ALA 13 -4.676 7.468 7.468 113 3HB ALA 13 HB1 ALA 13 -5.332 9.104 9.104 114 H LEU 14 HN LEU 14 -5.814 5.259 5.259 115 HA LEU 14 HA LEU 14 -7.505 4.669 4.669 116 1HB LEU 14 HB1 LEU 14 -5.807 3.215 3.215 117 2HB LEU 14 HB2 LEU 14 -7.364 2.393 2.393 118 HG LEU 14 HG LEU 14 -5.855 1.574 1.574 119 1HD1 LEU 14 HD13 LEU 14 -8.393 2.055 2.055 120 2HD1 LEU 14 HD11 LEU 14 -7.828 3.373 3.373 121 3HD1 LEU 14 HD12 LEU 14 -7.388 1.707 1.707 122 1HD2 LEU 14 HD21 LEU 14 -4.575 3.796 3.796 123 2HD2 LEU 14 HD22 LEU 14 -4.877 3.014 3.014 124 3HD2 LEU 14 HD23 LEU 14 -5.868 4.383 4.383 125 H GLU 15 HN GLU 15 -8.036 3.766 3.766 126 HA GLU 15 HA GLU 15 -10.826 3.245 3.245 127 1HB GLU 15 HB1 GLU 15 -10.892 3.528 3.528 128 2HB GLU 15 HB2 GLU 15 -9.778 2.307 2.307 129 1HG GLU 15 HG1 GLU 15 -7.891 3.666 3.666 130 2HG GLU 15 HG2 GLU 15 -8.857 5.140 5.140 131 H ALA 16 HN ALA 16 -9.115 6.182 6.182 132 HA ALA 16 HA ALA 16 -10.874 7.948 7.948 133 1HB ALA 16 HB2 ALA 16 -8.590 8.402 8.402 134 2HB ALA 16 HB3 ALA 16 -9.569 8.692 8.692 135 3HB ALA 16 HB1 ALA 16 -9.803 9.684 9.684 136 H ARG 17 HN ARG 17 -11.255 6.270 6.270 137 HA ARG 17 HA ARG 17 -14.057 6.946 6.946 138 1HB ARG 17 HB1 ARG 17 -13.865 8.149 8.149 139 2HB ARG 17 HB2 ARG 17 -13.366 9.082 9.082 140 1HG ARG 17 HG1 ARG 17 -11.200 9.159 9.159 141 2HG ARG 17 HG2 ARG 17 -11.208 7.468 7.468 142 1HD ARG 17 HD1 ARG 17 -11.310 8.177 8.177 143 2HD ARG 17 HD2 ARG 17 -12.919 8.813 8.813 144 HE ARG 17 HE ARG 17 -10.565 10.403 10.403 145 1HH1 ARG 17 HH21 ARG 17 -13.659 10.195 10.195 146 2HH1 ARG 17 HH22 ARG 17 -13.658 11.831 11.831 147 1HH2 ARG 17 HH11 ARG 17 -10.428 12.486 12.486 148 2HH2 ARG 17 HH12 ARG 17 -11.830 13.127 13.127 149 H GLY 18 HN GLY 18 -12.981 4.487 4.487 150 1HA GLY 18 HA1 GLY 18 -13.234 3.591 3.591 151 2HA GLY 18 HA2 GLY 18 -12.050 2.866 2.866 152 H THR 19 HN THR 19 -13.747 2.829 2.829 153 HA THR 19 HA THR 19 -15.179 1.258 1.258 154 HB THR 19 HB THR 19 -17.427 1.368 1.368 155 HG1 THR 19 HG1 THR 19 -17.497 0.819 0.819 156 1HG2 THR 19 HG23 THR 19 -16.353 3.568 3.568 157 2HG2 THR 19 HG21 THR 19 -16.163 3.901 3.901 158 3HG2 THR 19 HG22 THR 19 -17.776 3.715 3.715 159 H ASP 20 HN ASP 20 -13.223 0.318 0.318 160 HA ASP 20 HA ASP 20 -14.437 -2.374 -2.374 161 1HB ASP 20 HB1 ASP 20 -14.544 -0.734 -0.734 162 2HB ASP 20 HB2 ASP 20 -12.910 -1.362 -1.362 163 H SER 21 HN SER 21 -12.547 -1.726 -1.726 164 HA SER 21 HA SER 21 -10.484 -3.592 -3.592 165 1HB SER 21 HB1 SER 21 -8.731 -2.488 -2.488 166 2HB SER 21 HB2 SER 21 -9.982 -1.428 -1.428 167 HG SER 21 HG SER 21 -8.223 -0.378 -0.378 168 H ASN 22 HN ASN 22 -12.251 -2.552 -2.552 169 HA ASN 22 HA ASN 22 -10.422 -1.288 -1.288 170 1HB ASN 22 HB1 ASN 22 -12.971 -0.780 -0.780 171 2HB ASN 22 HB2 ASN 22 -13.202 -2.241 -2.241 172 1HD2 ASN 22 HD22 ASN 22 -12.116 -0.734 -0.734 173 2HD2 ASN 22 HD21 ASN 22 -12.539 -2.184 -2.184 174 H ALA 23 HN ALA 23 -10.314 -4.169 -4.169 175 HA ALA 23 HA ALA 23 -10.169 -5.486 -5.486 176 1HB ALA 23 HB2 ALA 23 -11.166 -6.489 -6.489 177 2HB ALA 23 HB3 ALA 23 -10.462 -7.628 -7.628 178 3HB ALA 23 HB1 ALA 23 -11.879 -6.681 -6.681 179 H GLU 24 HN GLU 24 -8.765 -5.233 -5.233 180 HA GLU 24 HA GLU 24 -6.540 -6.966 -6.966 181 1HB GLU 24 HB1 GLU 24 -5.607 -6.044 -6.044 182 2HB GLU 24 HB2 GLU 24 -7.343 -6.262 -6.262 183 1HG GLU 24 HG1 GLU 24 -7.771 -3.936 -3.936 184 2HG GLU 24 HG2 GLU 24 -6.163 -3.643 -3.643 185 H LEU 25 HN LEU 25 -7.278 -3.977 -3.977 186 HA LEU 25 HA LEU 25 -4.755 -2.654 -2.654 187 1HB LEU 25 HB1 LEU 25 -7.058 -2.660 -2.660 188 2HB LEU 25 HB2 LEU 25 -5.633 -1.642 -1.642 189 HG LEU 25 HG LEU 25 -6.715 -1.494 -1.494 190 1HD1 LEU 25 HD11 LEU 25 -8.806 -1.902 -1.902 191 2HD1 LEU 25 HD12 LEU 25 -8.443 -0.398 -0.398 192 3HD1 LEU 25 HD13 LEU 25 -8.781 -0.377 -0.377 193 1HD2 LEU 25 HD23 LEU 25 -5.313 0.094 0.094 194 2HD2 LEU 25 HD21 LEU 25 -5.694 0.503 0.503 195 3HD2 LEU 25 HD22 LEU 25 -6.805 0.954 0.954 196 H ARG 26 HN ARG 26 -6.158 -4.992 -4.992 197 HA ARG 26 HA ARG 26 -3.888 -5.032 -5.032 198 1HB ARG 26 HB1 ARG 26 -6.414 -6.285 -6.285 199 2HB ARG 26 HB2 ARG 26 -5.229 -7.591 -7.591 200 1HG ARG 26 HG1 ARG 26 -5.620 -7.116 -7.116 201 2HG ARG 26 HG2 ARG 26 -4.117 -6.266 -6.266 202 1HD ARG 26 HD1 ARG 26 -6.571 -4.710 -4.710 203 2HD ARG 26 HD2 ARG 26 -6.306 -5.103 -5.103 204 HE ARG 26 HE ARG 26 -3.869 -4.157 -4.157 205 1HH1 ARG 26 HH21 ARG 26 -6.197 -3.115 -3.115 206 2HH1 ARG 26 HH22 ARG 26 -6.101 -1.435 -1.435 207 1HH2 ARG 26 HH11 ARG 26 -4.091 -1.956 -1.956 208 2HH2 ARG 26 HH12 ARG 26 -4.911 -0.779 -0.779 209 H ALA 27 HN ALA 27 -4.730 -6.948 -6.948 210 HA ALA 27 HA ALA 27 -2.493 -8.746 -8.746 211 1HB ALA 27 HB2 ALA 27 -4.241 -7.985 -7.985 212 2HB ALA 27 HB3 ALA 27 -3.005 -9.241 -9.241 213 3HB ALA 27 HB1 ALA 27 -4.385 -9.421 -9.421 214 H MET 28 HN MET 28 -2.667 -5.471 -5.471 215 HA MET 28 HA MET 28 -0.606 -5.344 -5.344 216 1HB MET 28 HB1 MET 28 -2.293 -3.526 -3.526 217 2HB MET 28 HB2 MET 28 -1.394 -3.180 -3.180 218 1HG MET 28 HG1 MET 28 -0.541 -1.664 -1.664 219 2HG MET 28 HG2 MET 28 0.672 -2.938 -2.938 220 1HE MET 28 HE2 MET 28 1.430 -1.685 -1.685 221 2HE MET 28 HE3 MET 28 1.836 -3.389 -3.389 222 3HE MET 28 HE1 MET 28 1.174 -2.473 -2.473 223 H GLU 29 HN GLU 29 -0.623 -5.319 -5.319 224 HA GLU 29 HA GLU 29 1.981 -4.398 -4.398 225 1HB GLU 29 HB1 GLU 29 1.859 -5.651 -5.651 226 2HB GLU 29 HB2 GLU 29 0.255 -5.005 -5.005 227 1HG GLU 29 HG1 GLU 29 -0.090 -7.302 -7.302 228 2HG GLU 29 HG2 GLU 29 1.252 -7.834 -7.834 229 H ALA 30 HN ALA 30 0.911 -7.569 -7.569 230 HA ALA 30 HA ALA 30 3.310 -9.012 -9.012 231 1HB ALA 30 HB2 ALA 30 0.860 -9.295 -9.295 232 2HB ALA 30 HB3 ALA 30 2.250 -9.895 -9.895 233 3HB ALA 30 HB1 ALA 30 1.890 -10.547 -10.547 234 H LYS 31 HN LYS 31 2.236 -7.367 -7.367 235 HA LYS 31 HA LYS 31 4.693 -7.674 -7.674 236 1HB LYS 31 HB1 LYS 31 2.314 -5.900 -5.900 237 2HB LYS 31 HB2 LYS 31 3.781 -5.396 -5.396 238 1HG LYS 31 HG1 LYS 31 3.753 -7.220 -7.220 239 2HG LYS 31 HG2 LYS 31 2.949 -8.257 -8.257 240 1HD LYS 31 HD1 LYS 31 0.982 -7.828 -7.828 241 2HD LYS 31 HD2 LYS 31 1.165 -6.122 -6.122 242 1HE LYS 31 HE1 LYS 31 2.863 -6.322 -6.322 243 2HE LYS 31 HE2 LYS 31 1.644 -7.518 -7.518 244 1HZ LYS 31 HZ2 LYS 31 0.232 -5.367 -5.367 245 2HZ LYS 31 HZ3 LYS 31 1.462 -4.680 -4.680 246 3HZ LYS 31 HZ1 LYS 31 0.408 -5.823 -5.823 247 H LEU 32 HN LEU 32 3.783 -5.513 -5.513 248 HA LEU 32 HA LEU 32 5.597 -3.381 -3.381 249 1HB LEU 32 HB1 LEU 32 3.751 -3.641 -3.641 250 2HB LEU 32 HB2 LEU 32 4.991 -4.465 -4.465 251 HG LEU 32 HG LEU 32 6.379 -2.276 -2.276 252 1HD1 LEU 32 HD13 LEU 32 3.546 -1.690 -1.690 253 2HD1 LEU 32 HD11 LEU 32 4.301 -0.567 -0.567 254 3HD1 LEU 32 HD12 LEU 32 4.961 -0.761 -0.761 255 1HD2 LEU 32 HD21 LEU 32 4.651 -2.835 -2.835 256 2HD2 LEU 32 HD22 LEU 32 6.410 -2.792 -2.792 257 3HD2 LEU 32 HD23 LEU 32 5.490 -1.288 -1.288 258 H LYS 33 HN LYS 33 6.118 -5.944 -5.944 259 HA LYS 33 HA LYS 33 8.912 -5.501 -5.501 260 1HB LYS 33 HB1 LYS 33 7.176 -6.981 -6.981 261 2HB LYS 33 HB2 LYS 33 7.878 -8.264 -8.264 262 1HG LYS 33 HG1 LYS 33 10.005 -7.969 -7.969 263 2HG LYS 33 HG2 LYS 33 9.700 -6.286 -6.286 264 1HD LYS 33 HD1 LYS 33 9.331 -7.046 -7.046 265 2HD LYS 33 HD2 LYS 33 7.808 -7.685 -7.685 266 1HE LYS 33 HE1 LYS 33 10.457 -9.166 -9.166 267 2HE LYS 33 HE2 LYS 33 9.097 -9.447 -9.447 268 1HZ LYS 33 HZ1 LYS 33 8.028 -9.565 -9.565 269 2HZ LYS 33 HZ2 LYS 33 9.509 -10.386 -10.386 270 3HZ LYS 33 HZ3 LYS 33 8.364 -10.882 -10.882 271 H ALA 34 HN ALA 34 7.118 -6.963 -6.963 272 HA ALA 34 HA ALA 34 9.125 -8.843 -8.843 273 1HB ALA 34 HB3 ALA 34 6.741 -8.999 -8.999 274 2HB ALA 34 HB1 ALA 34 6.908 -7.491 -7.491 275 3HB ALA 34 HB2 ALA 34 7.809 -8.921 -8.921 276 H GLU 35 HN GLU 35 8.433 -5.436 -5.436 277 HA GLU 35 HA GLU 35 10.532 -5.324 -5.324 278 1HB GLU 35 HB1 GLU 35 8.549 -3.384 -3.384 279 2HB GLU 35 HB2 GLU 35 9.953 -2.767 -2.767 280 1HG GLU 35 HG1 GLU 35 8.217 -4.944 -4.944 281 2HG GLU 35 HG2 GLU 35 7.806 -3.240 -3.240 282 H ILE 36 HN ILE 36 9.988 -3.805 -3.805 283 HA ILE 36 HA ILE 36 12.443 -2.482 -2.482 284 HB ILE 36 HB ILE 36 10.738 -3.878 -3.878 285 1HG1 ILE 36 HG11 ILE 36 11.059 -0.983 -0.983 286 2HG1 ILE 36 HG12 ILE 36 10.445 -1.495 -1.495 287 1HG2 ILE 36 HG21 ILE 36 13.400 -2.577 -2.577 288 2HG2 ILE 36 HG22 ILE 36 12.202 -2.111 -2.111 289 3HG2 ILE 36 HG23 ILE 36 12.656 -3.805 -3.805 290 1HD1 ILE 36 HD13 ILE 36 8.692 -2.833 -2.833 291 2HD1 ILE 36 HD11 ILE 36 9.282 -2.224 -2.224 292 3HD1 ILE 36 HD12 ILE 36 8.574 -1.113 -1.113 293 H GLN 37 HN GLN 37 11.829 -5.895 -5.895 294 HA GLN 37 HA GLN 37 14.024 -6.875 -6.875 295 1HB GLN 37 HB1 GLN 37 12.415 -8.449 -8.449 296 2HB GLN 37 HB2 GLN 37 12.655 -7.932 -7.932 297 1HG GLN 37 HG1 GLN 37 14.909 -8.840 -8.840 298 2HG GLN 37 HG2 GLN 37 14.808 -9.212 -9.212 299 1HE2 GLN 37 HE22 GLN 37 13.334 -11.835 -11.835 300 2HE2 GLN 37 HE21 GLN 37 14.194 -10.448 -10.448 301 H LYS 38 HN LYS 38 14.061 -6.915 -6.915 302 HA LYS 38 HA LYS 38 16.954 -6.632 -6.632 303 1HB LYS 38 HB1 LYS 38 16.694 -6.697 -6.697 304 2HB LYS 38 HB2 LYS 38 15.878 -8.043 -8.043 305 1HG LYS 38 HG1 LYS 38 13.995 -5.947 -5.947 306 2HG LYS 38 HG2 LYS 38 14.752 -5.950 -5.950 307 1HD LYS 38 HD1 LYS 38 14.039 -8.608 -8.608 308 2HD LYS 38 HD2 LYS 38 12.689 -7.575 -7.575 309 1HE LYS 38 HE1 LYS 38 15.015 -7.882 -7.882 310 2HE LYS 38 HE2 LYS 38 13.822 -9.177 -9.177 311 1HZ LYS 38 HZ2 LYS 38 12.084 -7.522 -7.522 312 2HZ LYS 38 HZ3 LYS 38 13.273 -6.323 -6.323 313 3HZ LYS 38 HZ1 LYS 38 13.196 -7.615 -7.615 314 1HN NH2 39 1HN NH2 39 14.679 -4.092 -4.092 315 2HN NH2 39 2HN NH2 39 16.137 -3.229 -3.229 Start of MODEL 15 1 1H2 SIN 0 1H2 SIN 0 15.557 3.167 3.167 2 2H2 SIN 0 2H2 SIN 0 15.907 1.905 1.905 3 1H3 SIN 0 1H3 SIN 0 15.359 3.553 3.553 4 2H3 SIN 0 2H3 SIN 0 17.039 4.030 4.030 5 H ASP 1 HN ASP 1 14.674 5.736 5.736 6 HA ASP 1 HA ASP 1 13.384 6.346 6.346 7 1HB ASP 1 HB1 ASP 1 15.445 7.876 7.876 8 2HB ASP 1 HB2 ASP 1 14.703 8.753 8.753 9 H TRP 2 HN TRP 2 13.985 7.652 7.652 10 HA TRP 2 HA TRP 2 11.449 8.777 8.777 11 1HB TRP 2 HB1 TRP 2 11.936 8.625 8.625 12 2HB TRP 2 HB2 TRP 2 13.435 9.013 9.013 13 HD1 TRP 2 HD1 TRP 2 15.200 7.115 7.115 14 HE1 TRP 2 HE1 TRP 2 15.602 4.881 4.881 15 HE3 TRP 2 HE3 TRP 2 10.716 6.627 6.627 16 HZ2 TRP 2 HZ2 TRP 2 14.150 3.128 3.128 17 HZ3 TRP 2 HZ3 TRP 2 10.250 4.695 4.695 18 HH2 TRP 2 HH2 TRP 2 11.958 2.938 2.938 19 H LEU 3 HN LEU 3 12.567 5.470 5.470 20 HA LEU 3 HA LEU 3 10.445 4.341 4.341 21 1HB LEU 3 HB1 LEU 3 12.322 2.974 2.974 22 2HB LEU 3 HB2 LEU 3 12.384 3.315 3.315 23 HG LEU 3 HG LEU 3 10.439 1.993 1.993 24 1HD1 LEU 3 HD12 LEU 3 9.883 2.596 2.596 25 2HD1 LEU 3 HD13 LEU 3 9.946 0.841 0.841 26 3HD1 LEU 3 HD11 LEU 3 8.839 1.771 1.771 27 1HD2 LEU 3 HD22 LEU 3 12.777 0.948 0.948 28 2HD2 LEU 3 HD23 LEU 3 11.876 0.252 0.252 29 3HD2 LEU 3 HD21 LEU 3 11.373 -0.073 -0.073 30 H LYS 4 HN LYS 4 10.680 5.236 5.236 31 HA LYS 4 HA LYS 4 8.435 3.853 3.853 32 1HB LYS 4 HB1 LYS 4 9.337 6.683 6.683 33 2HB LYS 4 HB2 LYS 4 8.225 5.726 5.726 34 1HG LYS 4 HG1 LYS 4 10.477 4.082 4.082 35 2HG LYS 4 HG2 LYS 4 11.116 5.675 5.675 36 1HD LYS 4 HD1 LYS 4 8.899 5.106 5.106 37 2HD LYS 4 HD2 LYS 4 10.000 3.728 3.728 38 1HE LYS 4 HE1 LYS 4 10.577 6.612 6.612 39 2HE LYS 4 HE2 LYS 4 10.845 5.176 5.176 40 1HZ LYS 4 HZ2 LYS 4 12.301 4.662 4.662 41 2HZ LYS 4 HZ3 LYS 4 12.511 6.338 6.338 42 3HZ LYS 4 HZ1 LYS 4 12.922 5.295 5.295 43 H ALA 5 HN ALA 5 8.658 6.775 6.775 44 HA ALA 5 HA ALA 5 5.857 7.446 7.446 45 1HB ALA 5 HB3 ALA 5 8.150 8.606 8.606 46 2HB ALA 5 HB1 ALA 5 7.218 8.152 8.152 47 3HB ALA 5 HB2 ALA 5 6.504 9.206 9.206 48 H ARG 6 HN ARG 6 7.834 5.394 5.394 49 HA ARG 6 HA ARG 6 6.036 4.841 4.841 50 1HB ARG 6 HB1 ARG 6 7.977 3.041 3.041 51 2HB ARG 6 HB2 ARG 6 7.060 2.484 2.484 52 1HG ARG 6 HG1 ARG 6 8.513 5.070 5.070 53 2HG ARG 6 HG2 ARG 6 9.497 3.608 3.608 54 1HD ARG 6 HD1 ARG 6 8.585 4.439 4.439 55 2HD ARG 6 HD2 ARG 6 8.539 2.718 2.718 56 HE ARG 6 HE ARG 6 6.103 3.227 3.227 57 1HH1 ARG 6 HH21 ARG 6 6.983 6.082 6.082 58 2HH1 ARG 6 HH22 ARG 6 5.958 6.079 6.079 59 1HH2 ARG 6 HH11 ARG 6 5.131 2.723 2.723 60 2HH2 ARG 6 HH12 ARG 6 4.908 4.176 4.176 61 H VAL 7 HN VAL 7 6.158 3.452 3.452 62 HA VAL 7 HA VAL 7 3.924 1.670 1.670 63 HB VAL 7 HB VAL 7 5.106 2.660 2.660 64 1HG1 VAL 7 HG11 VAL 7 3.063 0.623 0.623 65 2HG1 VAL 7 HG12 VAL 7 4.193 0.193 0.193 66 3HG1 VAL 7 HG13 VAL 7 3.172 1.622 1.622 67 1HG2 VAL 7 HG22 VAL 7 6.757 1.566 1.566 68 2HG2 VAL 7 HG23 VAL 7 6.465 0.632 0.632 69 3HG2 VAL 7 HG21 VAL 7 5.716 0.143 0.143 70 H GLU 8 HN GLU 8 4.311 4.907 4.907 71 HA GLU 8 HA GLU 8 1.733 5.179 5.179 72 1HB GLU 8 HB1 GLU 8 3.943 6.854 6.854 73 2HB GLU 8 HB2 GLU 8 2.589 7.637 7.637 74 1HG GLU 8 HG1 GLU 8 1.715 6.619 6.619 75 2HG GLU 8 HG2 GLU 8 3.153 7.616 7.616 76 H GLN 9 HN GLN 9 2.780 6.365 6.365 77 HA GLN 9 HA GLN 9 0.207 7.035 7.035 78 1HB GLN 9 HB1 GLN 9 1.189 6.747 6.747 79 2HB GLN 9 HB2 GLN 9 2.223 7.694 7.694 80 1HG GLN 9 HG1 GLN 9 3.827 6.051 6.051 81 2HG GLN 9 HG2 GLN 9 2.646 4.746 4.746 82 1HE2 GLN 9 HE22 GLN 9 2.886 4.515 4.515 83 2HE2 GLN 9 HE21 GLN 9 2.113 3.962 3.962 84 H GLU 10 HN GLU 10 1.698 3.928 3.928 85 HA GLU 10 HA GLU 10 0.036 2.450 2.450 86 1HB GLU 10 HB1 GLU 10 2.246 1.818 1.818 87 2HB GLU 10 HB2 GLU 10 1.022 1.118 1.118 88 1HG GLU 10 HG1 GLU 10 0.052 0.071 0.071 89 2HG GLU 10 HG2 GLU 10 1.616 0.461 0.461 90 H LEU 11 HN LEU 11 -0.084 2.590 2.590 91 HA LEU 11 HA LEU 11 -2.781 1.551 1.551 92 1HB LEU 11 HB1 LEU 11 -2.654 1.888 1.888 93 2HB LEU 11 HB2 LEU 11 -1.276 0.973 0.973 94 HG LEU 11 HG LEU 11 -0.702 3.708 3.708 95 1HD1 LEU 11 HD12 LEU 11 -1.860 2.970 2.970 96 2HD1 LEU 11 HD13 LEU 11 -0.702 4.288 4.288 97 3HD1 LEU 11 HD11 LEU 11 -2.254 4.361 4.361 98 1HD2 LEU 11 HD21 LEU 11 0.708 1.540 1.540 99 2HD2 LEU 11 HD22 LEU 11 1.283 3.120 3.120 100 3HD2 LEU 11 HD23 LEU 11 0.460 2.050 2.050 101 H GLN 12 HN GLN 12 -1.712 4.470 4.470 102 HA GLN 12 HA GLN 12 -3.333 6.272 6.272 103 1HB GLN 12 HB1 GLN 12 -1.433 7.018 7.018 104 2HB GLN 12 HB2 GLN 12 -2.352 6.571 6.571 105 1HG GLN 12 HG1 GLN 12 -4.170 8.145 8.145 106 2HG GLN 12 HG2 GLN 12 -3.046 8.700 8.700 107 1HE2 GLN 12 HE22 GLN 12 -2.550 11.025 11.025 108 2HE2 GLN 12 HE21 GLN 12 -3.737 10.705 10.705 109 H ALA 13 HN ALA 13 -3.828 5.230 5.230 110 HA ALA 13 HA ALA 13 -6.633 5.985 5.985 111 1HB ALA 13 HB3 ALA 13 -4.701 5.089 5.089 112 2HB ALA 13 HB1 ALA 13 -6.290 4.358 4.358 113 3HB ALA 13 HB2 ALA 13 -6.123 6.114 6.114 114 H LEU 14 HN LEU 14 -4.849 3.181 3.181 115 HA LEU 14 HA LEU 14 -6.837 1.177 1.177 116 1HB LEU 14 HB1 LEU 14 -4.263 1.093 1.093 117 2HB LEU 14 HB2 LEU 14 -5.112 0.811 0.811 118 HG LEU 14 HG LEU 14 -4.602 -1.304 -1.304 119 1HD1 LEU 14 HD12 LEU 14 -6.840 -0.665 -0.665 120 2HD1 LEU 14 HD13 LEU 14 -7.562 -1.082 -1.082 121 3HD1 LEU 14 HD11 LEU 14 -6.572 -2.263 -2.263 122 1HD2 LEU 14 HD23 LEU 14 -5.390 0.191 0.191 123 2HD2 LEU 14 HD21 LEU 14 -5.071 -1.543 -1.543 124 3HD2 LEU 14 HD22 LEU 14 -6.716 -0.946 -0.946 125 H GLU 15 HN GLU 15 -6.208 3.250 3.250 126 HA GLU 15 HA GLU 15 -8.536 2.076 2.076 127 1HB GLU 15 HB1 GLU 15 -6.442 2.626 2.626 128 2HB GLU 15 HB2 GLU 15 -6.696 4.328 4.328 129 1HG GLU 15 HG1 GLU 15 -9.149 3.603 3.603 130 2HG GLU 15 HG2 GLU 15 -8.051 2.628 2.628 131 H ALA 16 HN ALA 16 -7.500 5.192 5.192 132 HA ALA 16 HA ALA 16 -9.765 6.729 6.729 133 1HB ALA 16 HB3 ALA 16 -7.509 7.245 7.245 134 2HB ALA 16 HB1 ALA 16 -8.668 7.141 7.141 135 3HB ALA 16 HB2 ALA 16 -8.917 8.306 8.306 136 H ARG 17 HN ARG 17 -9.225 4.754 4.754 137 HA ARG 17 HA ARG 17 -12.187 4.524 4.524 138 1HB ARG 17 HB1 ARG 17 -10.428 4.847 4.847 139 2HB ARG 17 HB2 ARG 17 -12.178 5.038 5.038 140 1HG ARG 17 HG1 ARG 17 -11.924 7.071 7.071 141 2HG ARG 17 HG2 ARG 17 -10.181 6.829 6.829 142 1HD ARG 17 HD1 ARG 17 -10.864 6.731 6.731 143 2HD ARG 17 HD2 ARG 17 -11.648 8.153 8.153 144 HE ARG 17 HE ARG 17 -8.707 7.635 7.635 145 1HH1 ARG 17 HH21 ARG 17 -11.052 9.611 9.611 146 2HH1 ARG 17 HH22 ARG 17 -10.341 11.107 11.107 147 1HH2 ARG 17 HH11 ARG 17 -7.955 9.594 9.594 148 2HH2 ARG 17 HH12 ARG 17 -8.586 11.097 11.097 149 H GLY 18 HN GLY 18 -11.305 2.449 2.449 150 1HA GLY 18 HA1 GLY 18 -10.181 0.525 0.525 151 2HA GLY 18 HA2 GLY 18 -10.283 0.264 0.264 152 H THR 19 HN THR 19 -13.071 1.613 1.613 153 HA THR 19 HA THR 19 -15.270 0.741 0.741 154 HB THR 19 HB THR 19 -14.576 0.163 0.163 155 HG1 THR 19 HG1 THR 19 -16.370 -1.084 -1.084 156 1HG2 THR 19 HG23 THR 19 -13.246 -2.237 -2.237 157 2HG2 THR 19 HG21 THR 19 -13.401 -1.989 -1.989 158 3HG2 THR 19 HG22 THR 19 -12.431 -0.878 -0.878 159 H ASP 20 HN ASP 20 -15.037 0.241 0.241 160 HA ASP 20 HA ASP 20 -15.671 -1.266 -1.266 161 1HB ASP 20 HB1 ASP 20 -16.658 -2.483 -2.483 162 2HB ASP 20 HB2 ASP 20 -15.486 -3.685 -3.685 163 H SER 21 HN SER 21 -13.096 -0.531 -0.531 164 HA SER 21 HA SER 21 -11.592 -3.066 -3.066 165 1HB SER 21 HB1 SER 21 -10.682 -0.377 -0.377 166 2HB SER 21 HB2 SER 21 -9.542 -1.582 -1.582 167 HG SER 21 HG SER 21 -9.934 -1.705 -1.705 168 H ASN 22 HN ASN 22 -13.225 -1.271 -1.271 169 HA ASN 22 HA ASN 22 -11.147 -0.279 -0.279 170 1HB ASN 22 HB1 ASN 22 -12.999 0.525 0.525 171 2HB ASN 22 HB2 ASN 22 -13.301 0.944 0.944 172 1HD2 ASN 22 HD22 ASN 22 -16.343 -0.814 -0.814 173 2HD2 ASN 22 HD21 ASN 22 -15.375 0.418 0.418 174 H ALA 23 HN ALA 23 -11.902 -3.223 -3.223 175 HA ALA 23 HA ALA 23 -11.922 -4.157 -4.157 176 1HB ALA 23 HB3 ALA 23 -13.998 -4.645 -4.645 177 2HB ALA 23 HB1 ALA 23 -12.953 -5.807 -5.807 178 3HB ALA 23 HB2 ALA 23 -13.293 -5.986 -5.986 179 H GLU 24 HN GLU 24 -10.889 -4.946 -4.946 180 HA GLU 24 HA GLU 24 -9.015 -6.966 -6.966 181 1HB GLU 24 HB1 GLU 24 -8.286 -7.013 -7.013 182 2HB GLU 24 HB2 GLU 24 -10.047 -7.047 -7.047 183 1HG GLU 24 HG1 GLU 24 -9.516 -4.342 -4.342 184 2HG GLU 24 HG2 GLU 24 -8.268 -4.985 -4.985 185 H LEU 25 HN LEU 25 -8.963 -3.702 -3.702 186 HA LEU 25 HA LEU 25 -6.424 -2.850 -2.850 187 1HB LEU 25 HB1 LEU 25 -8.388 -1.973 -1.973 188 2HB LEU 25 HB2 LEU 25 -6.728 -1.567 -1.567 189 HG LEU 25 HG LEU 25 -7.426 -1.087 -1.087 190 1HD1 LEU 25 HD12 LEU 25 -9.336 -0.330 -0.330 191 2HD1 LEU 25 HD13 LEU 25 -8.346 1.120 1.120 192 3HD1 LEU 25 HD11 LEU 25 -9.108 0.404 0.404 193 1HD2 LEU 25 HD21 LEU 25 -5.636 -0.117 -0.117 194 2HD2 LEU 25 HD22 LEU 25 -5.483 0.017 0.017 195 3HD2 LEU 25 HD23 LEU 25 -6.416 1.215 1.215 196 H ARG 26 HN ARG 26 -7.253 -5.074 -5.074 197 HA ARG 26 HA ARG 26 -4.866 -4.807 -4.807 198 1HB ARG 26 HB1 ARG 26 -7.196 -6.513 -6.513 199 2HB ARG 26 HB2 ARG 26 -5.743 -7.493 -7.493 200 1HG ARG 26 HG1 ARG 26 -6.123 -6.941 -6.941 201 2HG ARG 26 HG2 ARG 26 -5.155 -5.542 -5.542 202 1HD ARG 26 HD1 ARG 26 -7.714 -4.805 -4.805 203 2HD ARG 26 HD2 ARG 26 -7.992 -5.692 -5.692 204 HE ARG 26 HE ARG 26 -6.217 -4.117 -4.117 205 1HH1 ARG 26 HH11 ARG 26 -8.798 -3.320 -3.320 206 2HH1 ARG 26 HH12 ARG 26 -8.436 -1.628 -1.628 207 1HH2 ARG 26 HH21 ARG 26 -5.456 -1.931 -1.931 208 2HH2 ARG 26 HH22 ARG 26 -6.543 -0.842 -0.842 209 H ALA 27 HN ALA 27 -5.763 -7.131 -7.131 210 HA ALA 27 HA ALA 27 -3.353 -8.579 -8.579 211 1HB ALA 27 HB2 ALA 27 -5.368 -7.861 -7.861 212 2HB ALA 27 HB3 ALA 27 -3.935 -8.809 -8.809 213 3HB ALA 27 HB1 ALA 27 -5.099 -9.420 -9.420 214 H MET 28 HN MET 28 -4.040 -5.342 -5.342 215 HA MET 28 HA MET 28 -1.811 -5.066 -5.066 216 1HB MET 28 HB1 MET 28 -3.933 -3.475 -3.475 217 2HB MET 28 HB2 MET 28 -2.572 -2.647 -2.647 218 1HG MET 28 HG1 MET 28 -2.263 -1.715 -1.715 219 2HG MET 28 HG2 MET 28 -1.557 -3.273 -3.273 220 1HE MET 28 HE1 MET 28 -4.130 -0.904 -0.904 221 2HE MET 28 HE2 MET 28 -4.737 -0.942 -0.942 222 3HE MET 28 HE3 MET 28 -5.664 -1.706 -1.706 223 H GLU 29 HN GLU 29 -2.186 -4.453 -4.453 224 HA GLU 29 HA GLU 29 0.305 -3.249 -3.249 225 1HB GLU 29 HB1 GLU 29 -1.776 -4.517 -4.517 226 2HB GLU 29 HB2 GLU 29 -0.209 -5.061 -5.061 227 1HG GLU 29 HG1 GLU 29 0.429 -2.933 -2.933 228 2HG GLU 29 HG2 GLU 29 -0.559 -2.147 -2.147 229 H ALA 30 HN ALA 30 -0.491 -6.686 -6.686 230 HA ALA 30 HA ALA 30 2.051 -7.713 -7.713 231 1HB ALA 30 HB3 ALA 30 -0.147 -8.765 -8.765 232 2HB ALA 30 HB1 ALA 30 1.321 -9.690 -9.690 233 3HB ALA 30 HB2 ALA 30 0.250 -9.256 -9.256 234 H LYS 31 HN LYS 31 0.750 -7.322 -7.322 235 HA LYS 31 HA LYS 31 3.307 -7.735 -7.735 236 1HB LYS 31 HB1 LYS 31 0.671 -6.636 -6.636 237 2HB LYS 31 HB2 LYS 31 2.090 -6.636 -6.636 238 1HG LYS 31 HG1 LYS 31 2.111 -8.930 -8.930 239 2HG LYS 31 HG2 LYS 31 1.466 -9.174 -9.174 240 1HD LYS 31 HD1 LYS 31 -0.734 -8.206 -8.206 241 2HD LYS 31 HD2 LYS 31 -0.035 -8.418 -8.418 242 1HE LYS 31 HE1 LYS 31 -1.282 -10.415 -10.415 243 2HE LYS 31 HE2 LYS 31 0.415 -10.844 -10.844 244 1HZ LYS 31 HZ2 LYS 31 -1.186 -9.884 -9.884 245 2HZ LYS 31 HZ3 LYS 31 -1.291 -11.508 -11.508 246 3HZ LYS 31 HZ1 LYS 31 0.200 -10.867 -10.867 247 H LEU 32 HN LEU 32 2.198 -5.128 -5.128 248 HA LEU 32 HA LEU 32 3.324 -2.985 -2.985 249 1HB LEU 32 HB1 LEU 32 1.529 -2.759 -2.759 250 2HB LEU 32 HB2 LEU 32 2.835 -2.921 -2.921 251 HG LEU 32 HG LEU 32 3.223 -0.956 -0.956 252 1HD1 LEU 32 HD12 LEU 32 0.954 -0.895 -0.895 253 2HD1 LEU 32 HD13 LEU 32 1.989 0.520 0.520 254 3HD1 LEU 32 HD11 LEU 32 1.298 0.137 0.137 255 1HD2 LEU 32 HD21 LEU 32 4.671 -1.635 -1.635 256 2HD2 LEU 32 HD22 LEU 32 4.696 -0.008 -0.008 257 3HD2 LEU 32 HD23 LEU 32 3.677 -0.364 -0.364 258 H LYS 33 HN LYS 33 4.359 -3.959 -3.959 259 HA LYS 33 HA LYS 33 7.005 -2.936 -2.936 260 1HB LYS 33 HB1 LYS 33 5.507 -4.245 -4.245 261 2HB LYS 33 HB2 LYS 33 7.159 -4.859 -4.859 262 1HG LYS 33 HG1 LYS 33 7.431 -2.099 -2.099 263 2HG LYS 33 HG2 LYS 33 6.193 -2.257 -2.257 264 1HD LYS 33 HD1 LYS 33 7.948 -2.511 -2.511 265 2HD LYS 33 HD2 LYS 33 8.032 -4.151 -4.151 266 1HE LYS 33 HE1 LYS 33 9.387 -2.015 -2.015 267 2HE LYS 33 HE2 LYS 33 10.138 -2.472 -2.472 268 1HZ LYS 33 HZ3 LYS 33 9.245 -4.615 -4.615 269 2HZ LYS 33 HZ1 LYS 33 10.639 -3.759 -3.759 270 3HZ LYS 33 HZ2 LYS 33 10.578 -4.561 -4.561 271 H ALA 34 HN ALA 34 5.562 -5.738 -5.738 272 HA ALA 34 HA ALA 34 7.999 -7.375 -7.375 273 1HB ALA 34 HB2 ALA 34 5.173 -7.746 -7.746 274 2HB ALA 34 HB3 ALA 34 6.364 -8.680 -8.680 275 3HB ALA 34 HB1 ALA 34 6.254 -8.852 -8.852 276 H GLU 35 HN GLU 35 6.067 -5.639 -5.639 277 HA GLU 35 HA GLU 35 7.980 -6.282 -6.282 278 1HB GLU 35 HB1 GLU 35 5.334 -5.580 -5.580 279 2HB GLU 35 HB2 GLU 35 6.096 -4.054 -4.054 280 1HG GLU 35 HG1 GLU 35 7.428 -5.377 -5.377 281 2HG GLU 35 HG2 GLU 35 6.354 -6.734 -6.734 282 H ILE 36 HN ILE 36 7.415 -3.635 -3.635 283 HA ILE 36 HA ILE 36 9.102 -1.757 -1.757 284 HB ILE 36 HB ILE 36 7.221 -1.195 -1.195 285 1HG1 ILE 36 HG11 ILE 36 9.911 0.095 0.095 286 2HG1 ILE 36 HG12 ILE 36 8.953 0.413 0.413 287 1HG2 ILE 36 HG22 ILE 36 8.354 -2.838 -2.838 288 2HG2 ILE 36 HG23 ILE 36 9.350 -1.437 -1.437 289 3HG2 ILE 36 HG21 ILE 36 7.599 -1.356 -1.356 290 1HD1 ILE 36 HD13 ILE 36 7.028 0.936 0.936 291 2HD1 ILE 36 HD11 ILE 36 8.321 1.083 1.083 292 3HD1 ILE 36 HD12 ILE 36 8.298 2.140 2.140 293 H GLN 37 HN GLN 37 9.535 -4.081 -4.081 294 HA GLN 37 HA GLN 37 12.010 -3.305 -3.305 295 1HB GLN 37 HB1 GLN 37 10.823 -5.236 -5.236 296 2HB GLN 37 HB2 GLN 37 11.030 -6.106 -6.106 297 1HG GLN 37 HG1 GLN 37 13.453 -6.127 -6.127 298 2HG GLN 37 HG2 GLN 37 13.309 -5.141 -5.141 299 1HE2 GLN 37 HE22 GLN 37 11.940 -7.881 -7.881 300 2HE2 GLN 37 HE21 GLN 37 11.784 -6.202 -6.202 301 H LYS 38 HN LYS 38 11.313 -4.854 -4.854 302 HA LYS 38 HA LYS 38 13.542 -3.896 -3.896 303 1HB LYS 38 HB1 LYS 38 14.329 -5.851 -5.851 304 2HB LYS 38 HB2 LYS 38 14.509 -6.576 -6.576 305 1HG LYS 38 HG1 LYS 38 15.449 -3.775 -3.775 306 2HG LYS 38 HG2 LYS 38 16.387 -4.973 -4.973 307 1HD LYS 38 HD1 LYS 38 16.244 -6.326 -6.326 308 2HD LYS 38 HD2 LYS 38 15.927 -4.738 -4.738 309 1HE LYS 38 HE1 LYS 38 18.210 -4.623 -4.623 310 2HE LYS 38 HE2 LYS 38 18.040 -4.148 -4.148 311 1HZ LYS 38 HZ3 LYS 38 17.996 -6.981 -6.981 312 2HZ LYS 38 HZ1 LYS 38 19.422 -6.310 -6.310 313 3HZ LYS 38 HZ2 LYS 38 18.989 -6.021 -6.021 314 1HN NH2 39 1HN NH2 39 10.793 -5.748 -5.748 315 2HN NH2 39 2HN NH2 39 11.302 -4.178 -4.178 Start of MODEL 16 1 1H2 SIN 0 1H2 SIN 0 -13.166 2.272 2.272 2 2H2 SIN 0 2H2 SIN 0 -14.012 2.413 2.413 3 1H3 SIN 0 1H3 SIN 0 -14.625 4.506 4.506 4 2H3 SIN 0 2H3 SIN 0 -15.515 3.873 3.873 5 H ASP 1 HN ASP 1 -14.821 5.886 5.886 6 HA ASP 1 HA ASP 1 -12.615 5.517 5.517 7 1HB ASP 1 HB1 ASP 1 -12.968 7.811 7.811 8 2HB ASP 1 HB2 ASP 1 -14.540 7.076 7.076 9 H TRP 2 HN TRP 2 -12.790 7.076 7.076 10 HA TRP 2 HA TRP 2 -10.369 8.506 8.506 11 1HB TRP 2 HB1 TRP 2 -10.455 8.485 8.485 12 2HB TRP 2 HB2 TRP 2 -12.118 8.585 8.585 13 HD1 TRP 2 HD1 TRP 2 -13.489 6.270 6.270 14 HE1 TRP 2 HE1 TRP 2 -13.358 4.185 4.185 15 HE3 TRP 2 HE3 TRP 2 -8.925 7.042 7.042 16 HZ2 TRP 2 HZ2 TRP 2 -11.521 3.006 3.006 17 HZ3 TRP 2 HZ3 TRP 2 -7.998 5.434 5.434 18 HH2 TRP 2 HH2 TRP 2 -9.292 3.418 3.418 19 H LEU 3 HN LEU 3 -11.011 5.101 5.101 20 HA LEU 3 HA LEU 3 -8.574 4.285 4.285 21 1HB LEU 3 HB1 LEU 3 -10.661 2.978 2.978 22 2HB LEU 3 HB2 LEU 3 -9.106 2.152 2.152 23 HG LEU 3 HG LEU 3 -9.694 3.035 3.035 24 1HD1 LEU 3 HD12 LEU 3 -12.066 3.245 3.245 25 2HD1 LEU 3 HD13 LEU 3 -12.060 1.482 1.482 26 3HD1 LEU 3 HD11 LEU 3 -11.904 2.403 2.403 27 1HD2 LEU 3 HD21 LEU 3 -8.563 0.916 0.916 28 2HD2 LEU 3 HD22 LEU 3 -9.666 0.691 0.691 29 3HD2 LEU 3 HD23 LEU 3 -10.179 0.267 0.267 30 H LYS 4 HN LYS 4 -9.211 5.331 5.331 31 HA LYS 4 HA LYS 4 -6.888 4.119 4.119 32 1HB LYS 4 HB1 LYS 4 -9.027 5.474 5.474 33 2HB LYS 4 HB2 LYS 4 -7.797 6.736 6.736 34 1HG LYS 4 HG1 LYS 4 -6.495 5.570 5.570 35 2HG LYS 4 HG2 LYS 4 -7.083 3.998 3.998 36 1HD LYS 4 HD1 LYS 4 -8.339 4.090 4.090 37 2HD LYS 4 HD2 LYS 4 -9.392 5.121 5.121 38 1HE LYS 4 HE1 LYS 4 -7.572 6.952 6.952 39 2HE LYS 4 HE2 LYS 4 -7.544 5.839 5.839 40 1HZ LYS 4 HZ3 LYS 4 -10.147 6.014 6.014 41 2HZ LYS 4 HZ1 LYS 4 -9.702 7.540 7.540 42 3HZ LYS 4 HZ2 LYS 4 -9.298 7.094 7.094 43 H ALA 5 HN ALA 5 -7.474 7.223 7.223 44 HA ALA 5 HA ALA 5 -4.748 8.166 8.166 45 1HB ALA 5 HB2 ALA 5 -7.211 9.308 9.308 46 2HB ALA 5 HB3 ALA 5 -6.066 9.555 9.555 47 3HB ALA 5 HB1 ALA 5 -5.688 10.144 10.144 48 H ARG 6 HN ARG 6 -6.495 6.499 6.499 49 HA ARG 6 HA ARG 6 -4.382 6.846 6.846 50 1HB ARG 6 HB1 ARG 6 -5.937 6.131 6.131 51 2HB ARG 6 HB2 ARG 6 -7.072 6.291 6.291 52 1HG ARG 6 HG1 ARG 6 -7.519 4.115 4.115 53 2HG ARG 6 HG2 ARG 6 -6.173 3.818 3.818 54 1HD ARG 6 HD1 ARG 6 -6.363 3.395 3.395 55 2HD ARG 6 HD2 ARG 6 -5.223 2.714 2.714 56 HE ARG 6 HE ARG 6 -4.266 5.259 5.259 57 1HH1 ARG 6 HH21 ARG 6 -5.644 5.380 5.380 58 2HH1 ARG 6 HH22 ARG 6 -4.426 4.766 4.766 59 1HH2 ARG 6 HH11 ARG 6 -2.526 3.370 3.370 60 2HH2 ARG 6 HH12 ARG 6 -2.660 3.626 3.626 61 H VAL 7 HN VAL 7 -5.030 4.678 4.678 62 HA VAL 7 HA VAL 7 -3.438 2.489 2.489 63 HB VAL 7 HB VAL 7 -4.623 3.012 3.012 64 1HG1 VAL 7 HG13 VAL 7 -2.887 0.759 0.759 65 2HG1 VAL 7 HG11 VAL 7 -3.998 0.536 0.536 66 3HG1 VAL 7 HG12 VAL 7 -2.689 1.712 1.712 67 1HG2 VAL 7 HG21 VAL 7 -5.831 2.183 2.183 68 2HG2 VAL 7 HG22 VAL 7 -6.386 1.741 1.741 69 3HG2 VAL 7 HG23 VAL 7 -5.354 0.638 0.638 70 H GLU 8 HN GLU 8 -3.010 5.168 5.168 71 HA GLU 8 HA GLU 8 -0.480 4.428 4.428 72 1HB GLU 8 HB1 GLU 8 -2.095 6.443 6.443 73 2HB GLU 8 HB2 GLU 8 -1.103 7.299 7.299 74 1HG GLU 8 HG1 GLU 8 0.152 7.718 7.718 75 2HG GLU 8 HG2 GLU 8 0.864 6.170 6.170 76 H GLN 9 HN GLN 9 -1.392 5.664 5.664 77 HA GLN 9 HA GLN 9 1.151 6.690 6.690 78 1HB GLN 9 HB1 GLN 9 -1.198 6.893 6.893 79 2HB GLN 9 HB2 GLN 9 -0.749 5.382 5.382 80 1HG GLN 9 HG1 GLN 9 1.045 6.365 6.365 81 2HG GLN 9 HG2 GLN 9 1.184 7.685 7.685 82 1HE2 GLN 9 HE22 GLN 9 -0.428 9.218 9.218 83 2HE2 GLN 9 HE21 GLN 9 1.109 8.651 8.651 84 H GLU 10 HN GLU 10 -0.381 3.598 3.598 85 HA GLU 10 HA GLU 10 1.888 2.433 2.433 86 1HB GLU 10 HB1 GLU 10 -0.452 1.226 1.226 87 2HB GLU 10 HB2 GLU 10 0.813 0.216 0.216 88 1HG GLU 10 HG1 GLU 10 -0.077 2.250 2.250 89 2HG GLU 10 HG2 GLU 10 -1.427 1.257 1.257 90 H LEU 11 HN LEU 11 0.899 2.384 2.384 91 HA LEU 11 HA LEU 11 2.901 0.669 0.669 92 1HB LEU 11 HB1 LEU 11 1.558 3.081 3.081 93 2HB LEU 11 HB2 LEU 11 2.668 2.044 2.044 94 HG LEU 11 HG LEU 11 0.453 0.732 0.732 95 1HD1 LEU 11 HD13 LEU 11 0.131 2.458 2.458 96 2HD1 LEU 11 HD11 LEU 11 -0.893 1.039 1.039 97 3HD1 LEU 11 HD12 LEU 11 -0.913 2.336 2.336 98 1HD2 LEU 11 HD22 LEU 11 2.396 0.081 0.081 99 2HD2 LEU 11 HD23 LEU 11 1.276 -0.998 -0.998 100 3HD2 LEU 11 HD21 LEU 11 0.780 -0.187 -0.187 101 H GLN 12 HN GLN 12 3.033 4.234 4.234 102 HA GLN 12 HA GLN 12 5.746 4.480 4.480 103 1HB GLN 12 HB1 GLN 12 3.793 6.263 6.263 104 2HB GLN 12 HB2 GLN 12 4.782 6.385 6.385 105 1HG GLN 12 HG1 GLN 12 6.744 6.924 6.924 106 2HG GLN 12 HG2 GLN 12 5.905 6.566 6.566 107 1HE2 GLN 12 HE22 GLN 12 5.470 10.209 10.209 108 2HE2 GLN 12 HE21 GLN 12 6.451 9.012 9.012 109 H ALA 13 HN ALA 13 4.356 3.416 3.416 110 HA ALA 13 HA ALA 13 6.653 3.951 3.951 111 1HB ALA 13 HB2 ALA 13 4.038 3.057 3.057 112 2HB ALA 13 HB3 ALA 13 5.035 1.669 1.669 113 3HB ALA 13 HB1 ALA 13 5.276 3.217 3.217 114 H LEU 14 HN LEU 14 5.672 1.282 1.282 115 HA LEU 14 HA LEU 14 7.741 -0.516 -0.516 116 1HB LEU 14 HB1 LEU 14 5.511 -1.150 -1.150 117 2HB LEU 14 HB2 LEU 14 6.356 -0.781 -0.781 118 HG LEU 14 HG LEU 14 8.014 -2.417 -2.417 119 1HD1 LEU 14 HD12 LEU 14 5.601 -3.078 -3.078 120 2HD1 LEU 14 HD13 LEU 14 5.490 -3.793 -3.793 121 3HD1 LEU 14 HD11 LEU 14 6.708 -4.369 -4.369 122 1HD2 LEU 14 HD21 LEU 14 7.467 -2.016 -2.016 123 2HD2 LEU 14 HD22 LEU 14 8.638 -3.143 -3.143 124 3HD2 LEU 14 HD23 LEU 14 7.001 -3.686 -3.686 125 H GLU 15 HN GLU 15 7.311 1.464 1.464 126 HA GLU 15 HA GLU 15 9.854 0.753 0.753 127 1HB GLU 15 HB1 GLU 15 8.191 1.700 1.700 128 2HB GLU 15 HB2 GLU 15 8.017 3.123 3.123 129 1HG GLU 15 HG1 GLU 15 9.952 4.088 4.088 130 2HG GLU 15 HG2 GLU 15 10.748 2.534 2.534 131 H ALA 16 HN ALA 16 8.870 3.079 3.079 132 HA ALA 16 HA ALA 16 11.207 4.759 4.759 133 1HB ALA 16 HB2 ALA 16 8.939 4.362 4.362 134 2HB ALA 16 HB3 ALA 16 10.413 5.005 5.005 135 3HB ALA 16 HB1 ALA 16 9.642 5.858 5.858 136 H ARG 17 HN ARG 17 10.798 1.551 1.551 137 HA ARG 17 HA ARG 17 13.502 1.597 1.597 138 1HB ARG 17 HB1 ARG 17 10.964 0.922 0.922 139 2HB ARG 17 HB2 ARG 17 12.340 -0.142 -0.142 140 1HG ARG 17 HG1 ARG 17 13.616 1.566 1.566 141 2HG ARG 17 HG2 ARG 17 12.727 2.836 2.836 142 1HD ARG 17 HD1 ARG 17 10.928 1.339 1.339 143 2HD ARG 17 HD2 ARG 17 12.304 1.904 1.904 144 HE ARG 17 HE ARG 17 11.758 4.215 4.215 145 1HH1 ARG 17 HH21 ARG 17 9.576 2.246 2.246 146 2HH1 ARG 17 HH22 ARG 17 8.151 3.046 3.046 147 1HH2 ARG 17 HH11 ARG 17 9.857 5.017 5.017 148 2HH2 ARG 17 HH12 ARG 17 8.310 4.614 4.614 149 H GLY 18 HN GLY 18 13.283 0.657 0.657 150 1HA GLY 18 HA1 GLY 18 13.537 -2.266 -2.266 151 2HA GLY 18 HA2 GLY 18 12.337 -1.720 -1.720 152 H THR 19 HN THR 19 15.247 -2.997 -2.997 153 HA THR 19 HA THR 19 16.342 -1.138 -1.138 154 HB THR 19 HB THR 19 18.534 -2.155 -2.155 155 HG1 THR 19 HG1 THR 19 17.714 -4.206 -4.206 156 1HG2 THR 19 HG23 THR 19 16.892 -0.857 -0.857 157 2HG2 THR 19 HG21 THR 19 18.400 -1.594 -1.594 158 3HG2 THR 19 HG22 THR 19 18.425 -0.348 -0.348 159 H ASP 20 HN ASP 20 14.464 -3.744 -3.744 160 HA ASP 20 HA ASP 20 15.364 -4.681 -4.681 161 1HB ASP 20 HB1 ASP 20 16.158 -6.079 -6.079 162 2HB ASP 20 HB2 ASP 20 14.947 -7.061 -7.061 163 H SER 21 HN SER 21 13.122 -3.477 -3.477 164 HA SER 21 HA SER 21 11.097 -5.374 -5.374 165 1HB SER 21 HB1 SER 21 11.386 -4.881 -4.881 166 2HB SER 21 HB2 SER 21 9.902 -4.084 -4.084 167 HG SER 21 HG SER 21 10.071 -6.552 -6.552 168 H ASN 22 HN ASN 22 12.268 -2.842 -2.842 169 HA ASN 22 HA ASN 22 10.010 -0.939 -0.939 170 1HB ASN 22 HB1 ASN 22 12.615 -0.627 -0.627 171 2HB ASN 22 HB2 ASN 22 11.461 0.649 0.649 172 1HD2 ASN 22 HD22 ASN 22 13.691 1.192 1.192 173 2HD2 ASN 22 HD21 ASN 22 13.279 1.732 1.732 174 H ALA 23 HN ALA 23 10.023 -3.578 -3.578 175 HA ALA 23 HA ALA 23 9.144 -2.444 -2.444 176 1HB ALA 23 HB1 ALA 23 11.256 -4.175 -4.175 177 2HB ALA 23 HB2 ALA 23 9.927 -5.277 -5.277 178 3HB ALA 23 HB3 ALA 23 10.341 -3.995 -3.995 179 H GLU 24 HN GLU 24 8.720 -5.072 -5.072 180 HA GLU 24 HA GLU 24 6.417 -6.263 -6.263 181 1HB GLU 24 HB1 GLU 24 6.015 -7.199 -7.199 182 2HB GLU 24 HB2 GLU 24 7.766 -7.057 -7.057 183 1HG GLU 24 HG1 GLU 24 7.765 -5.009 -5.009 184 2HG GLU 24 HG2 GLU 24 6.001 -4.982 -4.982 185 H LEU 25 HN LEU 25 6.806 -3.229 -3.229 186 HA LEU 25 HA LEU 25 4.216 -2.714 -2.714 187 1HB LEU 25 HB1 LEU 25 6.133 -0.817 -0.817 188 2HB LEU 25 HB2 LEU 25 4.703 -0.308 -0.308 189 HG LEU 25 HG LEU 25 6.294 -2.166 -2.166 190 1HD1 LEU 25 HD12 LEU 25 7.973 -0.845 -0.845 191 2HD1 LEU 25 HD13 LEU 25 7.735 0.420 0.420 192 3HD1 LEU 25 HD11 LEU 25 8.367 -1.154 -1.154 193 1HD2 LEU 25 HD22 LEU 25 4.560 -0.563 -0.563 194 2HD2 LEU 25 HD23 LEU 25 6.106 -0.381 -0.381 195 3HD2 LEU 25 HD21 LEU 25 5.636 0.769 0.769 196 H ARG 26 HN ARG 26 5.462 -2.434 -2.434 197 HA ARG 26 HA ARG 26 3.241 -1.257 -1.257 198 1HB ARG 26 HB1 ARG 26 4.977 -3.511 -3.511 199 2HB ARG 26 HB2 ARG 26 3.930 -2.486 -2.486 200 1HG ARG 26 HG1 ARG 26 6.060 -1.311 -1.311 201 2HG ARG 26 HG2 ARG 26 6.427 -1.835 -1.835 202 1HD ARG 26 HD1 ARG 26 5.725 0.216 0.216 203 2HD ARG 26 HD2 ARG 26 4.094 -0.351 -0.351 204 HE ARG 26 HE ARG 26 4.130 1.302 1.302 205 1HH1 ARG 26 HH21 ARG 26 5.324 -0.090 -0.090 206 2HH1 ARG 26 HH22 ARG 26 6.852 0.679 0.679 207 1HH2 ARG 26 HH11 ARG 26 6.916 2.246 2.246 208 2HH2 ARG 26 HH12 ARG 26 7.753 2.002 2.002 209 H ALA 27 HN ALA 27 3.800 -4.747 -4.747 210 HA ALA 27 HA ALA 27 1.244 -5.571 -5.571 211 1HB ALA 27 HB1 ALA 27 3.068 -6.904 -6.904 212 2HB ALA 27 HB2 ALA 27 1.707 -7.684 -7.684 213 3HB ALA 27 HB3 ALA 27 3.103 -7.154 -7.154 214 H MET 28 HN MET 28 2.344 -4.391 -4.391 215 HA MET 28 HA MET 28 0.115 -5.227 -5.227 216 1HB MET 28 HB1 MET 28 2.150 -4.337 -4.337 217 2HB MET 28 HB2 MET 28 1.875 -2.770 -2.770 218 1HG MET 28 HG1 MET 28 0.564 -2.167 -2.167 219 2HG MET 28 HG2 MET 28 -0.516 -3.517 -3.517 220 1HE MET 28 HE2 MET 28 3.001 -3.101 -3.101 221 2HE MET 28 HE3 MET 28 2.943 -2.757 -2.757 222 3HE MET 28 HE1 MET 28 3.443 -4.355 -4.355 223 H GLU 29 HN GLU 29 0.517 -2.628 -2.628 224 HA GLU 29 HA GLU 29 -1.566 -0.890 -0.890 225 1HB GLU 29 HB1 GLU 29 0.065 -1.266 -1.266 226 2HB GLU 29 HB2 GLU 29 -1.598 -1.307 -1.307 227 1HG GLU 29 HG1 GLU 29 -1.925 0.897 0.897 228 2HG GLU 29 HG2 GLU 29 -1.090 0.796 0.796 229 H ALA 30 HN ALA 30 -1.776 -3.780 -3.780 230 HA ALA 30 HA ALA 30 -4.586 -3.683 -3.683 231 1HB ALA 30 HB2 ALA 30 -2.613 -5.976 -5.976 232 2HB ALA 30 HB3 ALA 30 -4.314 -6.190 -6.190 233 3HB ALA 30 HB1 ALA 30 -3.292 -5.148 -5.148 234 H LYS 31 HN LYS 31 -2.627 -5.234 -5.234 235 HA LYS 31 HA LYS 31 -4.706 -6.601 -6.601 236 1HB LYS 31 HB1 LYS 31 -1.976 -5.761 -5.761 237 2HB LYS 31 HB2 LYS 31 -3.001 -5.692 -5.692 238 1HG LYS 31 HG1 LYS 31 -1.908 -7.930 -7.930 239 2HG LYS 31 HG2 LYS 31 -3.670 -8.009 -8.009 240 1HD LYS 31 HD1 LYS 31 -3.740 -8.809 -8.809 241 2HD LYS 31 HD2 LYS 31 -2.714 -7.499 -7.499 242 1HE LYS 31 HE1 LYS 31 -1.251 -9.222 -9.222 243 2HE LYS 31 HE2 LYS 31 -0.866 -8.976 -8.976 244 1HZ LYS 31 HZ2 LYS 31 -3.057 -10.779 -10.779 245 2HZ LYS 31 HZ3 LYS 31 -1.448 -11.325 -11.325 246 3HZ LYS 31 HZ1 LYS 31 -2.161 -10.765 -10.765 247 H LEU 32 HN LEU 32 -3.912 -3.199 -3.199 248 HA LEU 32 HA LEU 32 -5.239 -2.352 -2.352 249 1HB LEU 32 HB1 LEU 32 -4.019 -1.120 -1.120 250 2HB LEU 32 HB2 LEU 32 -5.626 -0.415 -0.415 251 HG LEU 32 HG LEU 32 -4.852 -0.431 -0.431 252 1HD1 LEU 32 HD13 LEU 32 -2.494 -1.099 -1.099 253 2HD1 LEU 32 HD11 LEU 32 -2.307 0.581 0.581 254 3HD1 LEU 32 HD12 LEU 32 -2.633 -0.667 -0.667 255 1HD2 LEU 32 HD22 LEU 32 -4.903 1.495 1.495 256 2HD2 LEU 32 HD23 LEU 32 -5.392 1.705 1.705 257 3HD2 LEU 32 HD21 LEU 32 -3.704 1.929 1.929 258 H LYS 33 HN LYS 33 -6.468 -2.669 -2.669 259 HA LYS 33 HA LYS 33 -9.124 -1.823 -1.823 260 1HB LYS 33 HB1 LYS 33 -7.896 -2.353 -2.353 261 2HB LYS 33 HB2 LYS 33 -8.585 -3.959 -3.959 262 1HG LYS 33 HG1 LYS 33 -10.823 -2.751 -2.751 263 2HG LYS 33 HG2 LYS 33 -10.036 -1.321 -1.321 264 1HD LYS 33 HD1 LYS 33 -11.273 -2.614 -2.614 265 2HD LYS 33 HD2 LYS 33 -9.544 -2.536 -2.536 266 1HE LYS 33 HE1 LYS 33 -9.196 -4.772 -4.772 267 2HE LYS 33 HE2 LYS 33 -10.786 -4.842 -4.842 268 1HZ LYS 33 HZ2 LYS 33 -11.758 -4.576 -4.576 269 2HZ LYS 33 HZ3 LYS 33 -10.198 -4.720 -4.720 270 3HZ LYS 33 HZ1 LYS 33 -10.880 -6.018 -6.018 271 H ALA 34 HN ALA 34 -7.498 -4.864 -4.864 272 HA ALA 34 HA ALA 34 -9.778 -6.558 -6.558 273 1HB ALA 34 HB1 ALA 34 -7.052 -6.878 -6.878 274 2HB ALA 34 HB2 ALA 34 -7.642 -7.101 -7.101 275 3HB ALA 34 HB3 ALA 34 -8.261 -8.115 -8.115 276 H GLU 35 HN GLU 35 -8.439 -4.158 -4.158 277 HA GLU 35 HA GLU 35 -10.150 -5.075 -5.075 278 1HB GLU 35 HB1 GLU 35 -7.720 -3.682 -3.682 279 2HB GLU 35 HB2 GLU 35 -8.894 -2.492 -2.492 280 1HG GLU 35 HG1 GLU 35 -9.207 -5.113 -5.113 281 2HG GLU 35 HG2 GLU 35 -7.632 -4.378 -4.378 282 H ILE 36 HN ILE 36 -9.663 -1.881 -1.881 283 HA ILE 36 HA ILE 36 -11.964 -0.617 -0.617 284 HB ILE 36 HB ILE 36 -11.920 0.462 0.462 285 1HG1 ILE 36 HG11 ILE 36 -9.140 -0.709 -0.709 286 2HG1 ILE 36 HG12 ILE 36 -10.437 -1.535 -1.535 287 1HG2 ILE 36 HG23 ILE 36 -10.414 0.813 0.813 288 2HG2 ILE 36 HG21 ILE 36 -9.430 1.278 1.278 289 3HG2 ILE 36 HG22 ILE 36 -10.999 2.038 2.038 290 1HD1 ILE 36 HD12 ILE 36 -9.948 1.386 1.386 291 2HD1 ILE 36 HD13 ILE 36 -8.902 0.190 0.190 292 3HD1 ILE 36 HD11 ILE 36 -10.638 0.170 0.170 293 H GLN 37 HN GLN 37 -11.753 -3.214 -3.214 294 HA GLN 37 HA GLN 37 -14.073 -2.976 -2.976 295 1HB GLN 37 HB1 GLN 37 -12.343 -5.101 -5.101 296 2HB GLN 37 HB2 GLN 37 -13.999 -5.657 -5.657 297 1HG GLN 37 HG1 GLN 37 -14.313 -4.465 -4.465 298 2HG GLN 37 HG2 GLN 37 -12.607 -4.895 -4.895 299 1HE2 GLN 37 HE22 GLN 37 -15.439 -7.864 -7.864 300 2HE2 GLN 37 HE21 GLN 37 -15.859 -6.286 -6.286 301 H LYS 38 HN LYS 38 -13.878 -4.336 -4.336 302 HA LYS 38 HA LYS 38 -16.589 -4.904 -4.904 303 1HB LYS 38 HB1 LYS 38 -14.319 -4.770 -4.770 304 2HB LYS 38 HB2 LYS 38 -15.419 -3.594 -3.594 305 1HG LYS 38 HG1 LYS 38 -17.190 -5.540 -5.540 306 2HG LYS 38 HG2 LYS 38 -15.746 -6.554 -6.554 307 1HD LYS 38 HD1 LYS 38 -15.125 -5.708 -5.708 308 2HD LYS 38 HD2 LYS 38 -16.417 -4.509 -4.509 309 1HE LYS 38 HE1 LYS 38 -17.358 -7.257 -7.257 310 2HE LYS 38 HE2 LYS 38 -16.615 -7.019 -7.019 311 1HZ LYS 38 HZ1 LYS 38 -18.612 -5.122 -5.122 312 2HZ LYS 38 HZ2 LYS 38 -19.083 -6.521 -6.521 313 3HZ LYS 38 HZ3 LYS 38 -18.123 -5.348 -5.348 314 1HN NH2 39 1HN NH2 39 -15.147 -1.476 -1.476 315 2HN NH2 39 2HN NH2 39 -16.343 -1.160 -1.160 Start of MODEL 17 1 1H2 SIN 0 1H2 SIN 0 12.589 -5.298 -5.298 2 2H2 SIN 0 2H2 SIN 0 12.629 -5.450 -5.450 3 1H3 SIN 0 1H3 SIN 0 13.774 -3.520 -3.520 4 2H3 SIN 0 2H3 SIN 0 15.088 -4.257 -4.257 5 H ASP 1 HN ASP 1 15.607 -2.993 -2.993 6 HA ASP 1 HA ASP 1 13.625 -3.010 -3.010 7 1HB ASP 1 HB1 ASP 1 15.452 -2.348 -2.348 8 2HB ASP 1 HB2 ASP 1 16.027 -3.581 -3.581 9 H TRP 2 HN TRP 2 15.432 -0.348 -0.348 10 HA TRP 2 HA TRP 2 14.459 1.768 1.768 11 1HB TRP 2 HB1 TRP 2 14.935 3.220 3.220 12 2HB TRP 2 HB2 TRP 2 16.154 1.943 1.943 13 HD1 TRP 2 HD1 TRP 2 15.771 -0.095 -0.095 14 HE1 TRP 2 HE1 TRP 2 14.670 -0.137 -0.137 15 HE3 TRP 2 HE3 TRP 2 13.106 4.235 4.235 16 HZ2 TRP 2 HZ2 TRP 2 12.864 1.478 1.478 17 HZ3 TRP 2 HZ3 TRP 2 11.707 4.968 4.968 18 HH2 TRP 2 HH2 TRP 2 11.582 3.594 3.594 19 H LEU 3 HN LEU 3 12.764 -0.214 -0.214 20 HA LEU 3 HA LEU 3 10.661 1.500 1.500 21 1HB LEU 3 HB1 LEU 3 10.828 -1.475 -1.475 22 2HB LEU 3 HB2 LEU 3 9.282 -0.731 -0.731 23 HG LEU 3 HG LEU 3 10.295 -1.460 -1.460 24 1HD1 LEU 3 HD11 LEU 3 9.272 0.918 0.918 25 2HD1 LEU 3 HD12 LEU 3 10.936 1.481 1.481 26 3HD1 LEU 3 HD13 LEU 3 10.196 0.544 0.544 27 1HD2 LEU 3 HD21 LEU 3 12.724 0.076 0.076 28 2HD2 LEU 3 HD22 LEU 3 12.605 -1.667 -1.667 29 3HD2 LEU 3 HD23 LEU 3 12.551 -0.586 -0.586 30 H LYS 4 HN LYS 4 10.925 -0.574 -0.574 31 HA LYS 4 HA LYS 4 8.448 -0.157 -0.157 32 1HB LYS 4 HB1 LYS 4 11.083 -0.913 -0.913 33 2HB LYS 4 HB2 LYS 4 10.340 0.147 0.147 34 1HG LYS 4 HG1 LYS 4 9.507 -1.927 -1.927 35 2HG LYS 4 HG2 LYS 4 8.224 -1.380 -1.380 36 1HD LYS 4 HD1 LYS 4 8.587 -3.137 -3.137 37 2HD LYS 4 HD2 LYS 4 10.280 -2.676 -2.676 38 1HE LYS 4 HE1 LYS 4 10.710 -4.628 -4.628 39 2HE LYS 4 HE2 LYS 4 10.251 -3.736 -3.736 40 1HZ LYS 4 HZ3 LYS 4 7.889 -4.431 -4.431 41 2HZ LYS 4 HZ1 LYS 4 8.611 -5.574 -5.574 42 3HZ LYS 4 HZ2 LYS 4 8.918 -5.619 -5.619 43 H ALA 5 HN ALA 5 11.179 2.103 2.103 44 HA ALA 5 HA ALA 5 9.881 4.059 4.059 45 1HB ALA 5 HB2 ALA 5 12.455 3.705 3.705 46 2HB ALA 5 HB3 ALA 5 11.857 5.179 5.179 47 3HB ALA 5 HB1 ALA 5 11.907 5.052 5.052 48 H ARG 6 HN ARG 6 10.257 3.629 3.629 49 HA ARG 6 HA ARG 6 8.682 6.036 6.036 50 1HB ARG 6 HB1 ARG 6 9.202 5.677 5.677 51 2HB ARG 6 HB2 ARG 6 10.662 5.243 5.243 52 1HG ARG 6 HG1 ARG 6 10.564 3.262 3.262 53 2HG ARG 6 HG2 ARG 6 9.201 2.875 2.875 54 1HD ARG 6 HD1 ARG 6 8.442 2.549 2.549 55 2HD ARG 6 HD2 ARG 6 7.719 4.056 4.056 56 HE ARG 6 HE ARG 6 9.926 5.018 5.018 57 1HH1 ARG 6 HH11 ARG 6 9.149 1.995 1.995 58 2HH1 ARG 6 HH12 ARG 6 8.762 2.452 2.452 59 1HH2 ARG 6 HH21 ARG 6 8.833 5.855 5.855 60 2HH2 ARG 6 HH22 ARG 6 8.581 4.638 4.638 61 H VAL 7 HN VAL 7 7.777 3.145 3.145 62 HA VAL 7 HA VAL 7 5.612 2.625 2.625 63 HB VAL 7 HB VAL 7 6.465 1.273 1.273 64 1HG1 VAL 7 HG12 VAL 7 3.888 1.273 1.273 65 2HG1 VAL 7 HG13 VAL 7 4.629 -0.308 -0.308 66 3HG1 VAL 7 HG11 VAL 7 4.429 0.324 0.324 67 1HG2 VAL 7 HG23 VAL 7 7.257 1.064 1.064 68 2HG2 VAL 7 HG21 VAL 7 7.752 0.041 0.041 69 3HG2 VAL 7 HG22 VAL 7 6.338 -0.391 -0.391 70 H GLU 8 HN GLU 8 5.773 3.245 3.245 71 HA GLU 8 HA GLU 8 3.033 3.703 3.703 72 1HB GLU 8 HB1 GLU 8 5.244 3.808 3.808 73 2HB GLU 8 HB2 GLU 8 4.882 5.528 5.528 74 1HG GLU 8 HG1 GLU 8 2.420 4.137 4.137 75 2HG GLU 8 HG2 GLU 8 3.579 3.577 3.577 76 H GLN 9 HN GLN 9 5.540 6.114 6.114 77 HA GLN 9 HA GLN 9 3.821 8.360 8.360 78 1HB GLN 9 HB1 GLN 9 6.530 7.836 7.836 79 2HB GLN 9 HB2 GLN 9 5.891 8.442 8.442 80 1HG GLN 9 HG1 GLN 9 4.918 10.385 10.385 81 2HG GLN 9 HG2 GLN 9 5.623 9.784 9.784 82 1HE2 GLN 9 HE22 GLN 9 9.035 10.323 10.323 83 2HE2 GLN 9 HE21 GLN 9 8.174 8.998 8.998 84 H GLU 10 HN GLU 10 4.391 5.751 5.751 85 HA GLU 10 HA GLU 10 3.231 7.050 7.050 86 1HB GLU 10 HB1 GLU 10 4.582 4.690 4.690 87 2HB GLU 10 HB2 GLU 10 2.940 4.130 4.130 88 1HG GLU 10 HG1 GLU 10 4.214 6.213 6.213 89 2HG GLU 10 HG2 GLU 10 4.537 4.499 4.499 90 H LEU 11 HN LEU 11 1.880 4.518 4.518 91 HA LEU 11 HA LEU 11 -0.794 5.040 5.040 92 1HB LEU 11 HB1 LEU 11 -0.082 3.253 3.253 93 2HB LEU 11 HB2 LEU 11 -1.505 3.161 3.161 94 HG LEU 11 HG LEU 11 1.083 3.015 3.015 95 1HD1 LEU 11 HD13 LEU 11 1.039 1.612 1.612 96 2HD1 LEU 11 HD11 LEU 11 0.297 0.444 0.444 97 3HD1 LEU 11 HD12 LEU 11 1.904 1.082 1.082 98 1HD2 LEU 11 HD23 LEU 11 -1.665 2.254 2.254 99 2HD2 LEU 11 HD21 LEU 11 -0.367 2.199 2.199 100 3HD2 LEU 11 HD22 LEU 11 -0.662 0.810 0.810 101 H GLN 12 HN GLN 12 0.797 7.031 7.031 102 HA GLN 12 HA GLN 12 -0.775 7.187 7.187 103 1HB GLN 12 HB1 GLN 12 0.487 9.120 9.120 104 2HB GLN 12 HB2 GLN 12 1.606 8.102 8.102 105 1HG GLN 12 HG1 GLN 12 1.129 9.366 9.366 106 2HG GLN 12 HG2 GLN 12 -0.046 10.356 10.356 107 1HE2 GLN 12 HE22 GLN 12 2.584 12.627 12.627 108 2HE2 GLN 12 HE21 GLN 12 1.056 12.381 12.381 109 H ALA 13 HN ALA 13 -0.799 8.894 8.894 110 HA ALA 13 HA ALA 13 -3.051 10.575 10.575 111 1HB ALA 13 HB1 ALA 13 -1.343 10.181 10.181 112 2HB ALA 13 HB2 ALA 13 -2.983 10.749 10.749 113 3HB ALA 13 HB3 ALA 13 -1.913 11.676 11.676 114 H LEU 14 HN LEU 14 -2.716 7.349 7.349 115 HA LEU 14 HA LEU 14 -5.139 7.093 7.093 116 1HB LEU 14 HB1 LEU 14 -2.990 5.414 5.414 117 2HB LEU 14 HB2 LEU 14 -4.445 4.657 4.657 118 HG LEU 14 HG LEU 14 -4.970 5.658 5.658 119 1HD1 LEU 14 HD12 LEU 14 -2.383 4.259 4.259 120 2HD1 LEU 14 HD13 LEU 14 -3.364 3.688 3.688 121 3HD1 LEU 14 HD11 LEU 14 -2.857 5.376 5.376 122 1HD2 LEU 14 HD22 LEU 14 -5.242 3.210 3.210 123 2HD2 LEU 14 HD23 LEU 14 -6.355 3.909 3.909 124 3HD2 LEU 14 HD21 LEU 14 -5.014 2.902 2.902 125 H GLU 15 HN GLU 15 -4.336 6.471 6.471 126 HA GLU 15 HA GLU 15 -7.051 5.708 5.708 127 1HB GLU 15 HB1 GLU 15 -6.276 5.664 5.664 128 2HB GLU 15 HB2 GLU 15 -4.942 5.072 5.072 129 1HG GLU 15 HG1 GLU 15 -3.665 6.670 6.670 130 2HG GLU 15 HG2 GLU 15 -4.604 7.852 7.852 131 H ALA 16 HN ALA 16 -5.369 8.722 8.722 132 HA ALA 16 HA ALA 16 -7.052 10.314 10.314 133 1HB ALA 16 HB2 ALA 16 -4.745 10.856 10.856 134 2HB ALA 16 HB3 ALA 16 -5.802 11.470 11.470 135 3HB ALA 16 HB1 ALA 16 -5.896 12.143 12.143 136 H ARG 17 HN ARG 17 -7.321 9.186 9.186 137 HA ARG 17 HA ARG 17 -9.971 10.568 10.568 138 1HB ARG 17 HB1 ARG 17 -8.246 11.440 11.440 139 2HB ARG 17 HB2 ARG 17 -8.174 9.831 9.831 140 1HG ARG 17 HG1 ARG 17 -10.044 10.229 10.229 141 2HG ARG 17 HG2 ARG 17 -10.925 10.695 10.695 142 1HD ARG 17 HD1 ARG 17 -9.541 12.922 12.922 143 2HD ARG 17 HD2 ARG 17 -9.363 12.414 12.414 144 HE ARG 17 HE ARG 17 -12.119 12.408 12.408 145 1HH1 ARG 17 HH11 ARG 17 -10.755 12.766 12.766 146 2HH1 ARG 17 HH12 ARG 17 -11.308 14.367 14.367 147 1HH2 ARG 17 HH21 ARG 17 -12.351 15.023 15.023 148 2HH2 ARG 17 HH22 ARG 17 -12.213 15.645 15.645 149 H GLY 18 HN GLY 18 -10.168 8.236 8.236 150 1HA GLY 18 HA1 GLY 18 -11.134 6.381 6.381 151 2HA GLY 18 HA2 GLY 18 -10.220 5.763 5.763 152 H THR 19 HN THR 19 -13.262 5.949 5.949 153 HA THR 19 HA THR 19 -14.556 6.701 6.701 154 HB THR 19 HB THR 19 -15.563 7.429 7.429 155 HG1 THR 19 HG1 THR 19 -16.755 6.585 6.585 156 1HG2 THR 19 HG23 THR 19 -14.816 5.277 5.277 157 2HG2 THR 19 HG21 THR 19 -16.232 4.519 4.519 158 3HG2 THR 19 HG22 THR 19 -16.431 5.869 5.869 159 H ASP 20 HN ASP 20 -12.875 4.151 4.151 160 HA ASP 20 HA ASP 20 -14.701 2.319 2.319 161 1HB ASP 20 HB1 ASP 20 -14.620 2.050 2.050 162 2HB ASP 20 HB2 ASP 20 -13.160 1.141 1.141 163 H SER 21 HN SER 21 -13.142 2.836 2.836 164 HA SER 21 HA SER 21 -10.815 1.046 1.046 165 1HB SER 21 HB1 SER 21 -10.336 3.604 3.604 166 2HB SER 21 HB2 SER 21 -10.286 3.754 3.754 167 HG SER 21 HG SER 21 -8.912 1.693 1.693 168 H ASN 22 HN ASN 22 -9.759 2.337 2.337 169 HA ASN 22 HA ASN 22 -10.022 2.072 2.072 170 1HB ASN 22 HB1 ASN 22 -12.077 3.590 3.590 171 2HB ASN 22 HB2 ASN 22 -13.001 2.143 2.143 172 1HD2 ASN 22 HD22 ASN 22 -12.247 4.412 4.412 173 2HD2 ASN 22 HD21 ASN 22 -12.700 4.839 4.839 174 H ALA 23 HN ALA 23 -10.495 -0.199 -0.199 175 HA ALA 23 HA ALA 23 -11.267 -2.195 -2.195 176 1HB ALA 23 HB1 ALA 23 -12.634 -1.649 -1.649 177 2HB ALA 23 HB2 ALA 23 -12.570 -3.302 -3.302 178 3HB ALA 23 HB3 ALA 23 -13.343 -2.036 -2.036 179 H GLU 24 HN GLU 24 -10.251 -1.764 -1.764 180 HA GLU 24 HA GLU 24 -8.813 -4.292 -4.292 181 1HB GLU 24 HB1 GLU 24 -9.041 -2.040 -2.040 182 2HB GLU 24 HB2 GLU 24 -8.027 -3.457 -3.457 183 1HG GLU 24 HG1 GLU 24 -10.347 -4.655 -4.655 184 2HG GLU 24 HG2 GLU 24 -10.982 -3.207 -3.207 185 H LEU 25 HN LEU 25 -8.131 -1.271 -1.271 186 HA LEU 25 HA LEU 25 -5.524 -0.620 -0.620 187 1HB LEU 25 HB1 LEU 25 -6.826 -0.648 -0.648 188 2HB LEU 25 HB2 LEU 25 -5.229 0.041 0.041 189 HG LEU 25 HG LEU 25 -7.424 0.894 0.894 190 1HD1 LEU 25 HD12 LEU 25 -8.464 0.930 0.930 191 2HD1 LEU 25 HD13 LEU 25 -7.142 1.952 1.952 192 3HD1 LEU 25 HD11 LEU 25 -8.255 2.547 2.547 193 1HD2 LEU 25 HD21 LEU 25 -4.874 1.607 1.607 194 2HD2 LEU 25 HD22 LEU 25 -6.113 2.802 2.802 195 3HD2 LEU 25 HD23 LEU 25 -5.484 2.682 2.682 196 H ARG 26 HN ARG 26 -6.604 -3.329 -3.329 197 HA ARG 26 HA ARG 26 -3.923 -4.102 -4.102 198 1HB ARG 26 HB1 ARG 26 -6.569 -5.580 -5.580 199 2HB ARG 26 HB2 ARG 26 -5.074 -6.262 -6.262 200 1HG ARG 26 HG1 ARG 26 -5.937 -3.541 -3.541 201 2HG ARG 26 HG2 ARG 26 -6.736 -4.962 -4.962 202 1HD ARG 26 HD1 ARG 26 -4.910 -4.549 -4.549 203 2HD ARG 26 HD2 ARG 26 -4.364 -5.871 -5.871 204 HE ARG 26 HE ARG 26 -2.620 -4.413 -4.413 205 1HH1 ARG 26 HH21 ARG 26 -4.644 -2.436 -2.436 206 2HH1 ARG 26 HH22 ARG 26 -4.400 -1.018 -1.018 207 1HH2 ARG 26 HH11 ARG 26 -2.690 -2.696 -2.696 208 2HH2 ARG 26 HH12 ARG 26 -3.295 -1.166 -1.166 209 H ALA 27 HN ALA 27 -6.219 -5.282 -5.282 210 HA ALA 27 HA ALA 27 -4.561 -7.354 -7.354 211 1HB ALA 27 HB1 ALA 27 -6.999 -5.984 -5.984 212 2HB ALA 27 HB2 ALA 27 -5.985 -6.368 -6.368 213 3HB ALA 27 HB3 ALA 27 -6.507 -7.650 -7.650 214 H MET 28 HN MET 28 -4.197 -3.964 -3.964 215 HA MET 28 HA MET 28 -2.909 -3.672 -3.672 216 1HB MET 28 HB1 MET 28 -3.609 -1.713 -1.713 217 2HB MET 28 HB2 MET 28 -2.550 -2.144 -2.144 218 1HG MET 28 HG1 MET 28 -0.746 -1.229 -1.229 219 2HG MET 28 HG2 MET 28 -1.121 -2.015 -2.015 220 1HE MET 28 HE3 MET 28 -3.428 -1.496 -1.496 221 2HE MET 28 HE1 MET 28 -3.814 0.142 0.142 222 3HE MET 28 HE2 MET 28 -2.333 -0.644 -0.644 223 H GLU 29 HN GLU 29 -1.652 -4.537 -4.537 224 HA GLU 29 HA GLU 29 1.115 -4.513 -4.513 225 1HB GLU 29 HB1 GLU 29 -0.353 -6.339 -6.339 226 2HB GLU 29 HB2 GLU 29 1.386 -6.041 -6.041 227 1HG GLU 29 HG1 GLU 29 -0.704 -3.870 -3.870 228 2HG GLU 29 HG2 GLU 29 0.124 -4.657 -4.657 229 H ALA 30 HN ALA 30 -1.356 -7.023 -7.023 230 HA ALA 30 HA ALA 30 0.364 -9.137 -9.137 231 1HB ALA 30 HB2 ALA 30 -2.447 -8.620 -8.620 232 2HB ALA 30 HB3 ALA 30 -2.051 -9.276 -9.276 233 3HB ALA 30 HB1 ALA 30 -1.628 -10.176 -10.176 234 H LYS 31 HN LYS 31 -1.580 -7.034 -7.034 235 HA LYS 31 HA LYS 31 -0.240 -7.851 -7.851 236 1HB LYS 31 HB1 LYS 31 -1.655 -5.231 -5.231 237 2HB LYS 31 HB2 LYS 31 -1.279 -5.877 -5.877 238 1HG LYS 31 HG1 LYS 31 -2.777 -7.715 -7.715 239 2HG LYS 31 HG2 LYS 31 -2.930 -7.408 -7.408 240 1HD LYS 31 HD1 LYS 31 -3.646 -5.061 -5.061 241 2HD LYS 31 HD2 LYS 31 -4.625 -6.457 -6.457 242 1HE LYS 31 HE1 LYS 31 -4.604 -6.671 -6.671 243 2HE LYS 31 HE2 LYS 31 -4.578 -4.920 -4.920 244 1HZ LYS 31 HZ2 LYS 31 -6.397 -5.767 -5.767 245 2HZ LYS 31 HZ3 LYS 31 -6.692 -6.786 -6.786 246 3HZ LYS 31 HZ1 LYS 31 -6.760 -5.102 -5.102 247 H LEU 32 HN LEU 32 0.731 -5.715 -5.715 248 HA LEU 32 HA LEU 32 2.373 -3.857 -3.857 249 1HB LEU 32 HB1 LEU 32 1.950 -4.081 -4.081 250 2HB LEU 32 HB2 LEU 32 3.208 -5.318 -5.318 251 HG LEU 32 HG LEU 32 3.637 -2.538 -2.538 252 1HD1 LEU 32 HD12 LEU 32 3.150 -3.070 -3.070 253 2HD1 LEU 32 HD13 LEU 32 4.905 -3.225 -3.225 254 3HD1 LEU 32 HD11 LEU 32 4.126 -1.725 -1.725 255 1HD2 LEU 32 HD22 LEU 32 5.295 -4.976 -4.976 256 2HD2 LEU 32 HD23 LEU 32 5.366 -3.828 -3.828 257 3HD2 LEU 32 HD21 LEU 32 6.059 -3.402 -3.402 258 H LYS 33 HN LYS 33 3.645 -6.890 -6.890 259 HA LYS 33 HA LYS 33 6.109 -6.845 -6.845 260 1HB LYS 33 HB1 LYS 33 4.774 -8.601 -8.601 261 2HB LYS 33 HB2 LYS 33 5.151 -9.559 -9.559 262 1HG LYS 33 HG1 LYS 33 7.496 -8.958 -8.958 263 2HG LYS 33 HG2 LYS 33 7.165 -7.817 -7.817 264 1HD LYS 33 HD1 LYS 33 6.057 -10.184 -10.184 265 2HD LYS 33 HD2 LYS 33 7.520 -10.725 -10.725 266 1HE LYS 33 HE1 LYS 33 8.912 -9.620 -9.620 267 2HE LYS 33 HE2 LYS 33 7.754 -8.321 -8.321 268 1HZ LYS 33 HZ3 LYS 33 6.448 -10.408 -10.408 269 2HZ LYS 33 HZ1 LYS 33 8.047 -10.871 -10.871 270 3HZ LYS 33 HZ2 LYS 33 7.456 -9.390 -9.390 271 H ALA 34 HN ALA 34 2.949 -7.521 -7.521 272 HA ALA 34 HA ALA 34 3.756 -9.177 -9.177 273 1HB ALA 34 HB3 ALA 34 1.341 -8.515 -8.515 274 2HB ALA 34 HB1 ALA 34 1.316 -7.566 -7.566 275 3HB ALA 34 HB2 ALA 34 1.527 -9.315 -9.315 276 H GLU 35 HN GLU 35 3.200 -5.699 -5.699 277 HA GLU 35 HA GLU 35 3.590 -5.032 -5.032 278 1HB GLU 35 HB1 GLU 35 3.618 -3.415 -3.415 279 2HB GLU 35 HB2 GLU 35 3.955 -2.686 -2.686 280 1HG GLU 35 HG1 GLU 35 1.781 -2.894 -2.894 281 2HG GLU 35 HG2 GLU 35 1.530 -4.402 -4.402 282 H ILE 36 HN ILE 36 5.688 -4.669 -4.669 283 HA ILE 36 HA ILE 36 7.967 -3.726 -3.726 284 HB ILE 36 HB ILE 36 9.220 -4.909 -4.909 285 1HG1 ILE 36 HG11 ILE 36 6.602 -4.967 -4.967 286 2HG1 ILE 36 HG12 ILE 36 6.911 -6.290 -6.290 287 1HG2 ILE 36 HG21 ILE 36 7.135 -2.745 -2.745 288 2HG2 ILE 36 HG22 ILE 36 8.204 -3.192 -3.192 289 3HG2 ILE 36 HG23 ILE 36 8.880 -2.561 -2.561 290 1HD1 ILE 36 HD12 ILE 36 9.313 -6.129 -6.129 291 2HD1 ILE 36 HD13 ILE 36 8.201 -5.668 -5.668 292 3HD1 ILE 36 HD11 ILE 36 8.010 -7.220 -7.220 293 H GLN 37 HN GLN 37 6.743 -7.002 -7.002 294 HA GLN 37 HA GLN 37 9.032 -8.449 -8.449 295 1HB GLN 37 HB1 GLN 37 6.635 -9.238 -9.238 296 2HB GLN 37 HB2 GLN 37 6.314 -9.315 -9.315 297 1HG GLN 37 HG1 GLN 37 8.275 -10.782 -10.782 298 2HG GLN 37 HG2 GLN 37 8.615 -10.688 -10.688 299 1HE2 GLN 37 HE22 GLN 37 6.711 -13.741 -13.741 300 2HE2 GLN 37 HE21 GLN 37 8.294 -13.134 -13.134 301 H LYS 38 HN LYS 38 6.268 -7.388 -7.388 302 HA LYS 38 HA LYS 38 7.608 -8.034 -8.034 303 1HB LYS 38 HB1 LYS 38 5.113 -6.568 -6.568 304 2HB LYS 38 HB2 LYS 38 5.743 -6.360 -6.360 305 1HG LYS 38 HG1 LYS 38 5.704 -8.784 -8.784 306 2HG LYS 38 HG2 LYS 38 5.169 -9.036 -9.036 307 1HD LYS 38 HD1 LYS 38 3.628 -7.411 -7.411 308 2HD LYS 38 HD2 LYS 38 3.306 -9.110 -9.110 309 1HE LYS 38 HE1 LYS 38 3.177 -6.820 -6.820 310 2HE LYS 38 HE2 LYS 38 1.796 -7.679 -7.679 311 1HZ LYS 38 HZ1 LYS 38 3.067 -9.739 -9.739 312 2HZ LYS 38 HZ2 LYS 38 3.765 -8.587 -8.587 313 3HZ LYS 38 HZ3 LYS 38 2.080 -8.802 -8.802 314 1HN NH2 39 1HN NH2 39 9.896 -6.364 -6.364 315 2HN NH2 39 2HN NH2 39 9.344 -5.254 -5.254 Start of MODEL 18 1 1H2 SIN 0 1H2 SIN 0 15.726 3.819 3.819 2 2H2 SIN 0 2H2 SIN 0 15.776 2.446 2.446 3 1H3 SIN 0 1H3 SIN 0 14.091 3.284 3.284 4 2H3 SIN 0 2H3 SIN 0 14.501 4.963 4.963 5 H ASP 1 HN ASP 1 14.247 5.282 5.282 6 HA ASP 1 HA ASP 1 11.652 4.476 4.476 7 1HB ASP 1 HB1 ASP 1 13.056 5.631 5.631 8 2HB ASP 1 HB2 ASP 1 13.232 7.013 7.013 9 H TRP 2 HN TRP 2 12.720 7.098 7.098 10 HA TRP 2 HA TRP 2 10.196 8.335 8.335 11 1HB TRP 2 HB1 TRP 2 11.124 9.439 9.439 12 2HB TRP 2 HB2 TRP 2 12.424 9.275 9.275 13 HD1 TRP 2 HD1 TRP 2 14.097 7.183 7.183 14 HE1 TRP 2 HE1 TRP 2 14.934 6.081 6.081 15 HE3 TRP 2 HE3 TRP 2 10.538 8.863 8.863 16 HZ2 TRP 2 HZ2 TRP 2 14.157 5.938 5.938 17 HZ3 TRP 2 HZ3 TRP 2 10.595 8.239 8.239 18 HH2 TRP 2 HH2 TRP 2 12.403 6.777 6.777 19 H LEU 3 HN LEU 3 11.661 5.563 5.563 20 HA LEU 3 HA LEU 3 9.909 5.352 5.352 21 1HB LEU 3 HB1 LEU 3 11.815 3.623 3.623 22 2HB LEU 3 HB2 LEU 3 10.456 2.726 2.726 23 HG LEU 3 HG LEU 3 11.261 4.715 4.715 24 1HD1 LEU 3 HD11 LEU 3 13.429 4.493 4.493 25 2HD1 LEU 3 HD12 LEU 3 13.537 2.864 2.864 26 3HD1 LEU 3 HD13 LEU 3 13.557 4.262 4.262 27 1HD2 LEU 3 HD22 LEU 3 10.808 1.831 1.831 28 2HD2 LEU 3 HD23 LEU 3 10.466 2.926 2.926 29 3HD2 LEU 3 HD21 LEU 3 12.078 2.234 2.234 30 H LYS 4 HN LYS 4 9.258 4.862 4.862 31 HA LYS 4 HA LYS 4 7.045 3.010 3.010 32 1HB LYS 4 HB1 LYS 4 7.911 4.780 4.780 33 2HB LYS 4 HB2 LYS 4 6.445 3.801 3.801 34 1HG LYS 4 HG1 LYS 4 7.826 1.784 1.784 35 2HG LYS 4 HG2 LYS 4 9.271 2.794 2.794 36 1HD LYS 4 HD1 LYS 4 8.545 3.450 3.450 37 2HD LYS 4 HD2 LYS 4 7.334 2.172 2.172 38 1HE LYS 4 HE1 LYS 4 9.835 1.096 1.096 39 2HE LYS 4 HE2 LYS 4 10.106 1.931 1.931 40 1HZ LYS 4 HZ1 LYS 4 8.217 0.707 0.707 41 2HZ LYS 4 HZ2 LYS 4 8.045 -0.140 -0.140 42 3HZ LYS 4 HZ3 LYS 4 9.449 -0.334 -0.334 43 H ALA 5 HN ALA 5 7.456 6.492 6.492 44 HA ALA 5 HA ALA 5 4.555 6.964 6.964 45 1HB ALA 5 HB1 ALA 5 6.957 8.806 8.806 46 2HB ALA 5 HB2 ALA 5 5.291 9.374 9.374 47 3HB ALA 5 HB3 ALA 5 5.864 8.568 8.568 48 H ARG 6 HN ARG 6 7.292 6.823 6.823 49 HA ARG 6 HA ARG 6 5.739 7.954 7.954 50 1HB ARG 6 HB1 ARG 6 7.733 8.032 8.032 51 2HB ARG 6 HB2 ARG 6 8.314 8.198 8.198 52 1HG ARG 6 HG1 ARG 6 9.676 6.452 6.452 53 2HG ARG 6 HG2 ARG 6 8.232 5.453 5.453 54 1HD ARG 6 HD1 ARG 6 7.843 6.190 6.190 55 2HD ARG 6 HD2 ARG 6 9.587 6.449 6.449 56 HE ARG 6 HE ARG 6 8.862 3.852 3.852 57 1HH1 ARG 6 HH21 ARG 6 11.196 4.728 4.728 58 2HH1 ARG 6 HH22 ARG 6 10.831 3.806 3.806 59 1HH2 ARG 6 HH11 ARG 6 7.588 3.077 3.077 60 2HH2 ARG 6 HH12 ARG 6 8.790 2.869 2.869 61 H VAL 7 HN VAL 7 6.340 4.867 4.867 62 HA VAL 7 HA VAL 7 5.804 3.401 3.401 63 HB VAL 7 HB VAL 7 7.340 2.535 2.535 64 1HG1 VAL 7 HG13 VAL 7 5.935 3.319 3.319 65 2HG1 VAL 7 HG11 VAL 7 4.730 2.103 2.103 66 3HG1 VAL 7 HG12 VAL 7 6.333 1.605 1.605 67 1HG2 VAL 7 HG22 VAL 7 4.897 0.875 0.875 68 2HG2 VAL 7 HG23 VAL 7 6.383 0.994 0.994 69 3HG2 VAL 7 HG21 VAL 7 6.403 0.218 0.218 70 H GLU 8 HN GLU 8 4.058 4.601 4.601 71 HA GLU 8 HA GLU 8 1.742 2.906 2.906 72 1HB GLU 8 HB1 GLU 8 2.471 4.503 4.503 73 2HB GLU 8 HB2 GLU 8 1.599 5.729 5.729 74 1HG GLU 8 HG1 GLU 8 0.087 3.241 3.241 75 2HG GLU 8 HG2 GLU 8 0.477 3.910 3.910 76 H GLN 9 HN GLN 9 2.414 6.230 6.230 77 HA GLN 9 HA GLN 9 -0.037 6.673 6.673 78 1HB GLN 9 HB1 GLN 9 1.703 8.412 8.412 79 2HB GLN 9 HB2 GLN 9 2.713 7.616 7.616 80 1HG GLN 9 HG1 GLN 9 0.014 8.065 8.065 81 2HG GLN 9 HG2 GLN 9 0.771 9.575 9.575 82 1HE2 GLN 9 HE22 GLN 9 3.370 9.379 9.379 83 2HE2 GLN 9 HE21 GLN 9 3.031 9.976 9.976 84 H GLU 10 HN GLU 10 2.947 5.160 5.160 85 HA GLU 10 HA GLU 10 2.039 4.740 4.740 86 1HB GLU 10 HB1 GLU 10 4.396 4.443 4.443 87 2HB GLU 10 HB2 GLU 10 3.925 3.008 3.008 88 1HG GLU 10 HG1 GLU 10 4.753 2.222 2.222 89 2HG GLU 10 HG2 GLU 10 2.996 2.081 2.081 90 H LEU 11 HN LEU 11 1.889 2.570 2.570 91 HA LEU 11 HA LEU 11 0.547 0.441 0.441 92 1HB LEU 11 HB1 LEU 11 0.662 1.278 1.278 93 2HB LEU 11 HB2 LEU 11 -0.203 -0.165 -0.165 94 HG LEU 11 HG LEU 11 2.706 0.372 0.372 95 1HD1 LEU 11 HD13 LEU 11 1.406 -0.744 -0.744 96 2HD1 LEU 11 HD11 LEU 11 2.749 -1.687 -1.687 97 3HD1 LEU 11 HD12 LEU 11 2.996 -0.003 -0.003 98 1HD2 LEU 11 HD22 LEU 11 0.753 -1.540 -1.540 99 2HD2 LEU 11 HD23 LEU 11 2.451 -1.426 -1.426 100 3HD2 LEU 11 HD21 LEU 11 1.981 -2.384 -2.384 101 H GLN 12 HN GLN 12 -0.556 3.545 3.545 102 HA GLN 12 HA GLN 12 -3.301 2.971 2.971 103 1HB GLN 12 HB1 GLN 12 -1.754 5.243 5.243 104 2HB GLN 12 HB2 GLN 12 -2.800 5.474 5.474 105 1HG GLN 12 HG1 GLN 12 -4.771 5.326 5.326 106 2HG GLN 12 HG2 GLN 12 -3.901 4.630 4.630 107 1HE2 GLN 12 HE22 GLN 12 -4.177 8.644 8.644 108 2HE2 GLN 12 HE21 GLN 12 -4.996 7.587 7.587 109 H ALA 13 HN ALA 13 -1.514 2.875 2.875 110 HA ALA 13 HA ALA 13 -3.585 3.438 3.438 111 1HB ALA 13 HB2 ALA 13 -1.031 1.870 1.870 112 2HB ALA 13 HB3 ALA 13 -2.154 1.723 1.723 113 3HB ALA 13 HB1 ALA 13 -1.485 3.299 3.299 114 H LEU 14 HN LEU 14 -3.108 0.780 0.780 115 HA LEU 14 HA LEU 14 -4.604 -1.179 -1.179 116 1HB LEU 14 HB1 LEU 14 -3.020 -1.211 -1.211 117 2HB LEU 14 HB2 LEU 14 -4.641 -1.631 -1.631 118 HG LEU 14 HG LEU 14 -4.426 -3.095 -3.095 119 1HD1 LEU 14 HD12 LEU 14 -1.721 -2.622 -2.622 120 2HD1 LEU 14 HD13 LEU 14 -2.103 -4.270 -4.270 121 3HD1 LEU 14 HD11 LEU 14 -2.185 -2.951 -2.951 122 1HD2 LEU 14 HD23 LEU 14 -5.259 -3.815 -3.815 123 2HD2 LEU 14 HD21 LEU 14 -4.220 -5.018 -5.018 124 3HD2 LEU 14 HD22 LEU 14 -3.584 -3.994 -3.994 125 H GLU 15 HN GLU 15 -5.472 0.064 0.064 126 HA GLU 15 HA GLU 15 -8.219 -0.439 -0.439 127 1HB GLU 15 HB1 GLU 15 -8.481 1.405 1.405 128 2HB GLU 15 HB2 GLU 15 -7.205 0.258 0.258 129 1HG GLU 15 HG1 GLU 15 -5.549 1.803 1.803 130 2HG GLU 15 HG2 GLU 15 -6.361 2.549 2.549 131 H ALA 16 HN ALA 16 -6.368 2.030 2.030 132 HA ALA 16 HA ALA 16 -8.260 4.034 4.034 133 1HB ALA 16 HB1 ALA 16 -5.747 3.456 3.456 134 2HB ALA 16 HB2 ALA 16 -6.746 3.251 3.251 135 3HB ALA 16 HB3 ALA 16 -6.759 4.785 4.785 136 H ARG 17 HN ARG 17 -7.631 1.313 1.313 137 HA ARG 17 HA ARG 17 -10.443 1.606 1.606 138 1HB ARG 17 HB1 ARG 17 -9.693 0.312 0.312 139 2HB ARG 17 HB2 ARG 17 -8.694 1.746 1.746 140 1HG ARG 17 HG1 ARG 17 -6.865 0.441 0.441 141 2HG ARG 17 HG2 ARG 17 -7.559 -0.377 -0.377 142 1HD ARG 17 HD1 ARG 17 -7.458 -2.201 -2.201 143 2HD ARG 17 HD2 ARG 17 -8.984 -1.554 -1.554 144 HE ARG 17 HE ARG 17 -6.394 -0.840 -0.840 145 1HH1 ARG 17 HH21 ARG 17 -9.623 -0.430 -0.430 146 2HH1 ARG 17 HH22 ARG 17 -9.744 -1.193 -1.193 147 1HH2 ARG 17 HH11 ARG 17 -6.541 -2.513 -2.513 148 2HH2 ARG 17 HH12 ARG 17 -8.000 -2.373 -2.373 149 H GLY 18 HN GLY 18 -10.133 0.367 0.367 150 1HA GLY 18 HA1 GLY 18 -11.042 -2.377 -2.377 151 2HA GLY 18 HA2 GLY 18 -9.716 -2.214 -2.214 152 H THR 19 HN THR 19 -13.015 -2.520 -2.520 153 HA THR 19 HA THR 19 -13.505 -0.987 -0.987 154 HB THR 19 HB THR 19 -15.934 -1.363 -1.363 155 HG1 THR 19 HG1 THR 19 -15.223 -3.192 -3.192 156 1HG2 THR 19 HG22 THR 19 -14.415 0.637 0.637 157 2HG2 THR 19 HG23 THR 19 -14.549 -0.067 -0.067 158 3HG2 THR 19 HG21 THR 19 -15.998 0.455 0.455 159 H ASP 20 HN ASP 20 -12.337 -3.844 -3.844 160 HA ASP 20 HA ASP 20 -14.185 -5.279 -5.279 161 1HB ASP 20 HB1 ASP 20 -13.784 -6.205 -6.205 162 2HB ASP 20 HB2 ASP 20 -12.173 -6.626 -6.626 163 H SER 21 HN SER 21 -12.673 -3.769 -3.769 164 HA SER 21 HA SER 21 -11.006 -5.469 -5.469 165 1HB SER 21 HB1 SER 21 -9.480 -5.417 -5.417 166 2HB SER 21 HB2 SER 21 -9.493 -3.656 -3.656 167 HG SER 21 HG SER 21 -7.750 -4.121 -4.121 168 H ASN 22 HN ASN 22 -12.991 -3.408 -3.408 169 HA ASN 22 HA ASN 22 -11.511 -1.122 -1.122 170 1HB ASN 22 HB1 ASN 22 -13.717 -0.165 -0.165 171 2HB ASN 22 HB2 ASN 22 -13.631 -0.761 -0.761 172 1HD2 ASN 22 HD22 ASN 22 -16.115 -2.589 -2.589 173 2HD2 ASN 22 HD21 ASN 22 -14.966 -1.459 -1.459 174 H ALA 23 HN ALA 23 -11.689 -4.029 -4.029 175 HA ALA 23 HA ALA 23 -12.413 -3.326 -3.326 176 1HB ALA 23 HB3 ALA 23 -13.552 -5.303 -5.303 177 2HB ALA 23 HB1 ALA 23 -12.339 -6.187 -6.187 178 3HB ALA 23 HB2 ALA 23 -13.582 -5.257 -5.257 179 H GLU 24 HN GLU 24 -10.212 -5.168 -5.168 180 HA GLU 24 HA GLU 24 -8.459 -5.816 -5.816 181 1HB GLU 24 HB1 GLU 24 -8.389 -6.316 -6.316 182 2HB GLU 24 HB2 GLU 24 -6.955 -6.599 -6.599 183 1HG GLU 24 HG1 GLU 24 -9.630 -7.739 -7.739 184 2HG GLU 24 HG2 GLU 24 -8.605 -8.578 -8.578 185 H LEU 25 HN LEU 25 -9.061 -2.974 -2.974 186 HA LEU 25 HA LEU 25 -6.650 -1.908 -1.908 187 1HB LEU 25 HB1 LEU 25 -8.983 -0.763 -0.763 188 2HB LEU 25 HB2 LEU 25 -7.553 0.243 0.243 189 HG LEU 25 HG LEU 25 -8.918 -1.230 -1.230 190 1HD1 LEU 25 HD11 LEU 25 -10.097 0.792 0.792 191 2HD1 LEU 25 HD12 LEU 25 -9.237 1.696 1.696 192 3HD1 LEU 25 HD13 LEU 25 -10.412 0.462 0.462 193 1HD2 LEU 25 HD23 LEU 25 -6.553 -0.529 -0.529 194 2HD2 LEU 25 HD21 LEU 25 -7.649 0.358 0.358 195 3HD2 LEU 25 HD22 LEU 25 -7.008 1.129 1.129 196 H ARG 26 HN ARG 26 -7.611 -2.623 -2.623 197 HA ARG 26 HA ARG 26 -5.353 -1.228 -1.228 198 1HB ARG 26 HB1 ARG 26 -7.662 -2.766 -2.766 199 2HB ARG 26 HB2 ARG 26 -6.202 -3.132 -3.132 200 1HG ARG 26 HG1 ARG 26 -6.295 -1.136 -1.136 201 2HG ARG 26 HG2 ARG 26 -6.417 -0.282 -0.282 202 1HD ARG 26 HD1 ARG 26 -8.677 -1.508 -1.508 203 2HD ARG 26 HD2 ARG 26 -8.421 0.202 0.202 204 HE ARG 26 HE ARG 26 -9.362 -1.835 -1.835 205 1HH1 ARG 26 HH21 ARG 26 -7.698 1.086 1.086 206 2HH1 ARG 26 HH22 ARG 26 -8.806 1.929 1.929 207 1HH2 ARG 26 HH11 ARG 26 -11.158 -0.616 -0.616 208 2HH2 ARG 26 HH12 ARG 26 -10.763 0.967 0.967 209 H ALA 27 HN ALA 27 -6.105 -4.626 -4.626 210 HA ALA 27 HA ALA 27 -3.644 -5.676 -5.676 211 1HB ALA 27 HB3 ALA 27 -5.876 -6.884 -6.884 212 2HB ALA 27 HB1 ALA 27 -5.053 -6.982 -6.982 213 3HB ALA 27 HB2 ALA 27 -4.328 -7.719 -7.719 214 H MET 28 HN MET 28 -4.331 -3.791 -3.791 215 HA MET 28 HA MET 28 -2.358 -4.838 -4.838 216 1HB MET 28 HB1 MET 28 -4.110 -3.350 -3.350 217 2HB MET 28 HB2 MET 28 -3.549 -2.060 -2.060 218 1HG MET 28 HG1 MET 28 -2.100 -1.397 -1.397 219 2HG MET 28 HG2 MET 28 -1.310 -2.972 -2.972 220 1HE MET 28 HE1 MET 28 -2.178 -0.606 -0.606 221 2HE MET 28 HE2 MET 28 -1.110 -1.741 -1.741 222 3HE MET 28 HE3 MET 28 -2.669 -1.335 -1.335 223 H GLU 29 HN GLU 29 -2.228 -2.581 -2.581 224 HA GLU 29 HA GLU 29 0.312 -1.414 -1.414 225 1HB GLU 29 HB1 GLU 29 -1.429 -1.765 -1.765 226 2HB GLU 29 HB2 GLU 29 0.286 -1.556 -1.556 227 1HG GLU 29 HG1 GLU 29 0.328 0.597 0.597 228 2HG GLU 29 HG2 GLU 29 -0.900 0.267 0.267 229 H ALA 30 HN ALA 30 -0.585 -4.518 -4.518 230 HA ALA 30 HA ALA 30 1.989 -5.222 -5.222 231 1HB ALA 30 HB1 ALA 30 -0.527 -6.645 -6.645 232 2HB ALA 30 HB2 ALA 30 0.935 -7.629 -7.629 233 3HB ALA 30 HB3 ALA 30 0.442 -6.714 -6.714 234 H LYS 31 HN LYS 31 0.410 -5.955 -5.955 235 HA LYS 31 HA LYS 31 2.608 -7.380 -7.380 236 1HB LYS 31 HB1 LYS 31 0.166 -6.044 -6.044 237 2HB LYS 31 HB2 LYS 31 1.460 -6.367 -6.367 238 1HG LYS 31 HG1 LYS 31 1.444 -8.724 -8.724 239 2HG LYS 31 HG2 LYS 31 0.320 -8.451 -8.451 240 1HD LYS 31 HD1 LYS 31 -1.452 -8.544 -8.544 241 2HD LYS 31 HD2 LYS 31 -0.723 -7.363 -7.363 242 1HE LYS 31 HE1 LYS 31 -0.267 -9.004 -9.004 243 2HE LYS 31 HE2 LYS 31 0.726 -9.813 -9.813 244 1HZ LYS 31 HZ2 LYS 31 -1.370 -10.759 -10.759 245 2HZ LYS 31 HZ3 LYS 31 -2.190 -10.132 -10.132 246 3HZ LYS 31 HZ1 LYS 31 -0.983 -11.304 -11.304 247 H LEU 32 HN LEU 32 2.113 -4.002 -4.002 248 HA LEU 32 HA LEU 32 3.696 -2.854 -2.854 249 1HB LEU 32 HB1 LEU 32 2.429 -1.448 -1.448 250 2HB LEU 32 HB2 LEU 32 3.361 -2.028 -2.028 251 HG LEU 32 HG LEU 32 5.267 -1.120 -1.120 252 1HD1 LEU 32 HD12 LEU 32 3.106 0.028 0.028 253 2HD1 LEU 32 HD13 LEU 32 3.291 1.104 1.104 254 3HD1 LEU 32 HD11 LEU 32 4.581 0.976 0.976 255 1HD2 LEU 32 HD21 LEU 32 4.199 -0.347 -0.347 256 2HD2 LEU 32 HD22 LEU 32 5.862 -0.668 -0.668 257 3HD2 LEU 32 HD23 LEU 32 5.122 0.895 0.895 258 H LYS 33 HN LYS 33 4.684 -4.289 -4.289 259 HA LYS 33 HA LYS 33 7.421 -3.591 -3.591 260 1HB LYS 33 HB1 LYS 33 5.881 -5.021 -5.021 261 2HB LYS 33 HB2 LYS 33 6.799 -6.324 -6.324 262 1HG LYS 33 HG1 LYS 33 8.890 -4.932 -4.932 263 2HG LYS 33 HG2 LYS 33 7.875 -3.898 -3.898 264 1HD LYS 33 HD1 LYS 33 7.173 -6.314 -6.314 265 2HD LYS 33 HD2 LYS 33 8.823 -6.676 -6.676 266 1HE LYS 33 HE1 LYS 33 9.755 -5.125 -5.125 267 2HE LYS 33 HE2 LYS 33 8.283 -4.156 -4.156 268 1HZ LYS 33 HZ2 LYS 33 8.007 -6.871 -6.871 269 2HZ LYS 33 HZ3 LYS 33 9.032 -5.889 -5.889 270 3HZ LYS 33 HZ1 LYS 33 7.425 -5.419 -5.419 271 H ALA 34 HN ALA 34 5.657 -6.098 -6.098 272 HA ALA 34 HA ALA 34 7.885 -7.653 -7.653 273 1HB ALA 34 HB3 ALA 34 5.090 -7.219 -7.219 274 2HB ALA 34 HB1 ALA 34 6.223 -7.950 -7.950 275 3HB ALA 34 HB2 ALA 34 5.913 -8.721 -8.721 276 H GLU 35 HN GLU 35 6.508 -4.637 -4.637 277 HA GLU 35 HA GLU 35 8.110 -4.622 -4.622 278 1HB GLU 35 HB1 GLU 35 6.032 -3.020 -3.020 279 2HB GLU 35 HB2 GLU 35 7.387 -1.964 -1.964 280 1HG GLU 35 HG1 GLU 35 5.839 -2.222 -2.222 281 2HG GLU 35 HG2 GLU 35 7.433 -2.880 -2.880 282 H ILE 36 HN ILE 36 8.259 -2.485 -2.485 283 HA ILE 36 HA ILE 36 10.747 -1.316 -1.316 284 HB ILE 36 HB ILE 36 9.459 -2.065 -2.065 285 1HG1 ILE 36 HG11 ILE 36 9.678 0.706 0.706 286 2HG1 ILE 36 HG12 ILE 36 9.261 0.128 0.128 287 1HG2 ILE 36 HG22 ILE 36 12.082 -0.722 -0.722 288 2HG2 ILE 36 HG23 ILE 36 11.155 -0.235 -0.235 289 3HG2 ILE 36 HG21 ILE 36 11.699 -1.904 -1.904 290 1HD1 ILE 36 HD12 ILE 36 7.485 -1.322 -1.322 291 2HD1 ILE 36 HD13 ILE 36 7.720 -0.144 -0.144 292 3HD1 ILE 36 HD11 ILE 36 7.153 0.385 0.385 293 H GLN 37 HN GLN 37 10.040 -4.557 -4.557 294 HA GLN 37 HA GLN 37 12.388 -5.394 -5.394 295 1HB GLN 37 HB1 GLN 37 10.318 -6.783 -6.783 296 2HB GLN 37 HB2 GLN 37 11.157 -7.022 -7.022 297 1HG GLN 37 HG1 GLN 37 13.167 -7.784 -7.784 298 2HG GLN 37 HG2 GLN 37 12.059 -7.843 -7.843 299 1HE2 GLN 37 HE21 GLN 37 11.130 -9.869 -9.869 300 2HE2 GLN 37 HE22 GLN 37 10.847 -11.002 -11.002 301 H LYS 38 HN LYS 38 11.858 -5.484 -5.484 302 HA LYS 38 HA LYS 38 14.589 -6.038 -6.038 303 1HB LYS 38 HB1 LYS 38 12.853 -6.457 -6.457 304 2HB LYS 38 HB2 LYS 38 12.408 -4.751 -4.751 305 1HG LYS 38 HG1 LYS 38 13.848 -4.593 -4.593 306 2HG LYS 38 HG2 LYS 38 15.116 -4.662 -4.662 307 1HD LYS 38 HD1 LYS 38 15.024 -7.188 -7.188 308 2HD LYS 38 HD2 LYS 38 13.968 -6.965 -6.965 309 1HE LYS 38 HE1 LYS 38 15.977 -6.983 -6.983 310 2HE LYS 38 HE2 LYS 38 15.958 -5.274 -5.274 311 1HZ LYS 38 HZ1 LYS 38 17.001 -6.365 -6.365 312 2HZ LYS 38 HZ2 LYS 38 17.601 -7.430 -7.430 313 3HZ LYS 38 HZ3 LYS 38 17.930 -5.767 -5.767 314 1HN NH2 39 1HN NH2 39 14.175 -1.949 -1.949 315 2HN NH2 39 2HN NH2 39 12.845 -2.955 -2.955 Start of MODEL 19 1 1H2 SIN 0 1H2 SIN 0 -15.690 -4.188 -4.188 2 2H2 SIN 0 2H2 SIN 0 -14.088 -4.615 -4.615 3 1H3 SIN 0 1H3 SIN 0 -13.148 -2.564 -2.564 4 2H3 SIN 0 2H3 SIN 0 -14.685 -2.154 -2.154 5 H ASP 1 HN ASP 1 -13.794 -0.205 -0.205 6 HA ASP 1 HA ASP 1 -12.954 -1.430 -1.430 7 1HB ASP 1 HB1 ASP 1 -15.764 -0.678 -0.678 8 2HB ASP 1 HB2 ASP 1 -14.862 0.171 0.171 9 H TRP 2 HN TRP 2 -14.523 1.671 1.671 10 HA TRP 2 HA TRP 2 -12.925 3.385 3.385 11 1HB TRP 2 HB1 TRP 2 -13.527 5.135 5.135 12 2HB TRP 2 HB2 TRP 2 -14.904 4.032 4.032 13 HD1 TRP 2 HD1 TRP 2 -15.053 2.152 2.152 14 HE1 TRP 2 HE1 TRP 2 -14.386 2.292 2.292 15 HE3 TRP 2 HE3 TRP 2 -11.958 6.190 6.190 16 HZ2 TRP 2 HZ2 TRP 2 -12.730 3.919 3.919 17 HZ3 TRP 2 HZ3 TRP 2 -10.843 7.019 7.019 18 HH2 TRP 2 HH2 TRP 2 -11.227 5.888 5.888 19 H LEU 3 HN LEU 3 -12.215 1.828 1.828 20 HA LEU 3 HA LEU 3 -9.946 3.277 3.277 21 1HB LEU 3 HB1 LEU 3 -10.903 0.490 0.490 22 2HB LEU 3 HB2 LEU 3 -9.218 0.834 0.834 23 HG LEU 3 HG LEU 3 -10.735 3.003 3.003 24 1HD1 LEU 3 HD13 LEU 3 -12.602 1.176 1.176 25 2HD1 LEU 3 HD11 LEU 3 -11.847 0.455 0.455 26 3HD1 LEU 3 HD12 LEU 3 -12.503 2.090 2.090 27 1HD2 LEU 3 HD22 LEU 3 -8.729 1.223 1.223 28 2HD2 LEU 3 HD23 LEU 3 -9.334 2.606 2.606 29 3HD2 LEU 3 HD21 LEU 3 -10.023 1.005 1.005 30 H LYS 4 HN LYS 4 -10.169 0.556 0.556 31 HA LYS 4 HA LYS 4 -7.478 0.070 0.070 32 1HB LYS 4 HB1 LYS 4 -9.957 -0.082 -0.082 33 2HB LYS 4 HB2 LYS 4 -8.481 0.068 0.068 34 1HG LYS 4 HG1 LYS 4 -7.715 -1.994 -1.994 35 2HG LYS 4 HG2 LYS 4 -8.359 -1.844 -1.844 36 1HD LYS 4 HD1 LYS 4 -9.704 -3.522 -3.522 37 2HD LYS 4 HD2 LYS 4 -10.687 -2.066 -2.066 38 1HE LYS 4 HE1 LYS 4 -9.997 -1.791 -1.791 39 2HE LYS 4 HE2 LYS 4 -8.838 -3.113 -3.113 40 1HZ LYS 4 HZ3 LYS 4 -11.548 -3.789 -3.789 41 2HZ LYS 4 HZ1 LYS 4 -11.350 -3.389 -3.389 42 3HZ LYS 4 HZ2 LYS 4 -10.434 -4.646 -4.646 43 H ALA 5 HN ALA 5 -9.437 2.794 2.794 44 HA ALA 5 HA ALA 5 -7.359 3.923 3.923 45 1HB ALA 5 HB2 ALA 5 -9.749 4.497 4.497 46 2HB ALA 5 HB3 ALA 5 -9.747 5.266 5.266 47 3HB ALA 5 HB1 ALA 5 -8.775 5.941 5.941 48 H ARG 6 HN ARG 6 -8.545 4.771 4.771 49 HA ARG 6 HA ARG 6 -6.381 6.660 6.660 50 1HB ARG 6 HB1 ARG 6 -7.296 6.926 6.926 51 2HB ARG 6 HB2 ARG 6 -8.616 6.914 6.914 52 1HG ARG 6 HG1 ARG 6 -9.490 5.358 5.358 53 2HG ARG 6 HG2 ARG 6 -8.439 4.263 4.263 54 1HD ARG 6 HD1 ARG 6 -8.125 3.997 3.997 55 2HD ARG 6 HD2 ARG 6 -6.658 4.603 4.603 56 HE ARG 6 HE ARG 6 -7.105 6.783 6.783 57 1HH1 ARG 6 HH11 ARG 6 -8.285 4.161 4.161 58 2HH1 ARG 6 HH12 ARG 6 -9.402 5.052 5.052 59 1HH2 ARG 6 HH21 ARG 6 -9.003 8.009 8.009 60 2HH2 ARG 6 HH22 ARG 6 -9.807 7.230 7.230 61 H VAL 7 HN VAL 7 -6.254 3.417 3.417 62 HA VAL 7 HA VAL 7 -4.619 2.930 2.930 63 HB VAL 7 HB VAL 7 -5.445 1.192 1.192 64 1HG1 VAL 7 HG11 VAL 7 -3.435 0.756 0.756 65 2HG1 VAL 7 HG12 VAL 7 -4.434 -0.604 -0.604 66 3HG1 VAL 7 HG13 VAL 7 -3.397 0.217 0.217 67 1HG2 VAL 7 HG21 VAL 7 -6.667 1.910 1.910 68 2HG2 VAL 7 HG22 VAL 7 -7.185 0.649 0.649 69 3HG2 VAL 7 HG23 VAL 7 -6.093 0.256 0.256 70 H GLU 8 HN GLU 8 -3.993 2.288 2.288 71 HA GLU 8 HA GLU 8 -1.227 2.097 2.097 72 1HB GLU 8 HB1 GLU 8 -2.722 1.885 1.885 73 2HB GLU 8 HB2 GLU 8 -2.656 3.644 3.644 74 1HG GLU 8 HG1 GLU 8 -0.870 3.011 3.011 75 2HG GLU 8 HG2 GLU 8 -0.057 3.268 3.268 76 H GLN 9 HN GLN 9 -3.162 5.077 5.077 77 HA GLN 9 HA GLN 9 -0.968 6.892 6.892 78 1HB GLN 9 HB1 GLN 9 -3.751 7.097 7.097 79 2HB GLN 9 HB2 GLN 9 -3.185 7.905 7.905 80 1HG GLN 9 HG1 GLN 9 -1.556 9.185 9.185 81 2HG GLN 9 HG2 GLN 9 -2.375 8.498 8.498 82 1HE2 GLN 9 HE22 GLN 9 -4.277 11.541 11.541 83 2HE2 GLN 9 HE21 GLN 9 -2.924 10.869 10.869 84 H GLU 10 HN GLU 10 -2.759 5.645 5.645 85 HA GLU 10 HA GLU 10 -1.378 7.030 7.030 86 1HB GLU 10 HB1 GLU 10 -3.309 5.115 5.115 87 2HB GLU 10 HB2 GLU 10 -1.932 4.174 4.174 88 1HG GLU 10 HG1 GLU 10 -2.120 6.813 6.813 89 2HG GLU 10 HG2 GLU 10 -3.531 5.801 5.801 90 H LEU 11 HN LEU 11 -0.530 3.885 3.885 91 HA LEU 11 HA LEU 11 1.818 3.403 3.403 92 1HB LEU 11 HB1 LEU 11 1.263 2.698 2.698 93 2HB LEU 11 HB2 LEU 11 2.519 1.975 1.975 94 HG LEU 11 HG LEU 11 -0.376 1.956 1.956 95 1HD1 LEU 11 HD11 LEU 11 0.534 0.753 0.753 96 2HD1 LEU 11 HD12 LEU 11 0.618 -0.542 -0.542 97 3HD1 LEU 11 HD13 LEU 11 -0.909 0.293 0.293 98 1HD2 LEU 11 HD22 LEU 11 1.601 1.421 1.421 99 2HD2 LEU 11 HD23 LEU 11 0.331 0.201 0.201 100 3HD2 LEU 11 HD21 LEU 11 1.841 -0.022 -0.022 101 H GLN 12 HN GLN 12 1.311 5.379 5.379 102 HA GLN 12 HA GLN 12 4.015 5.900 5.900 103 1HB GLN 12 HB1 GLN 12 1.840 6.619 6.619 104 2HB GLN 12 HB2 GLN 12 1.882 8.026 8.026 105 1HG GLN 12 HG1 GLN 12 4.485 7.453 7.453 106 2HG GLN 12 HG2 GLN 12 3.237 7.772 7.772 107 1HE2 GLN 12 HE21 GLN 12 5.535 9.535 9.535 108 2HE2 GLN 12 HE22 GLN 12 4.810 10.984 10.984 109 H ALA 13 HN ALA 13 1.907 7.403 7.403 110 HA ALA 13 HA ALA 13 3.807 9.457 9.457 111 1HB ALA 13 HB3 ALA 13 1.143 8.639 8.639 112 2HB ALA 13 HB1 ALA 13 2.108 8.908 8.908 113 3HB ALA 13 HB2 ALA 13 1.932 10.195 10.195 114 H LEU 14 HN LEU 14 3.255 6.130 6.130 115 HA LEU 14 HA LEU 14 4.766 6.220 6.220 116 1HB LEU 14 HB1 LEU 14 4.135 3.927 3.927 117 2HB LEU 14 HB2 LEU 14 4.889 3.731 3.731 118 HG LEU 14 HG LEU 14 2.215 5.086 5.086 119 1HD1 LEU 14 HD13 LEU 14 2.816 2.347 2.347 120 2HD1 LEU 14 HD11 LEU 14 2.156 2.585 2.585 121 3HD1 LEU 14 HD12 LEU 14 1.219 3.066 3.066 122 1HD2 LEU 14 HD23 LEU 14 3.685 4.166 4.166 123 2HD2 LEU 14 HD21 LEU 14 3.365 5.835 5.835 124 3HD2 LEU 14 HD22 LEU 14 2.030 4.775 4.775 125 H GLU 15 HN GLU 15 5.643 5.704 5.704 126 HA GLU 15 HA GLU 15 8.453 5.173 5.173 127 1HB GLU 15 HB1 GLU 15 6.913 5.035 5.035 128 2HB GLU 15 HB2 GLU 15 8.677 5.049 5.049 129 1HG GLU 15 HG1 GLU 15 8.567 2.817 2.817 130 2HG GLU 15 HG2 GLU 15 8.021 3.196 3.196 131 H ALA 16 HN ALA 16 6.496 7.830 7.830 132 HA ALA 16 HA ALA 16 8.345 9.469 9.469 133 1HB ALA 16 HB2 ALA 16 6.052 10.247 10.247 134 2HB ALA 16 HB3 ALA 16 6.890 11.345 11.345 135 3HB ALA 16 HB1 ALA 16 5.950 10.000 10.000 136 H ARG 17 HN ARG 17 8.273 8.405 8.405 137 HA ARG 17 HA ARG 17 10.683 9.884 9.884 138 1HB ARG 17 HB1 ARG 17 9.547 10.997 10.997 139 2HB ARG 17 HB2 ARG 17 9.319 11.755 11.755 140 1HG ARG 17 HG1 ARG 17 7.341 9.662 9.662 141 2HG ARG 17 HG2 ARG 17 7.282 11.044 11.044 142 1HD ARG 17 HD1 ARG 17 7.543 11.661 11.661 143 2HD ARG 17 HD2 ARG 17 5.993 11.003 11.003 144 HE ARG 17 HE ARG 17 6.603 13.030 13.030 145 1HH1 ARG 17 HH11 ARG 17 4.849 12.547 12.547 146 2HH1 ARG 17 HH12 ARG 17 4.819 14.203 14.203 147 1HH2 ARG 17 HH21 ARG 17 7.142 15.244 15.244 148 2HH2 ARG 17 HH22 ARG 17 6.118 15.729 15.729 149 H GLY 18 HN GLY 18 10.401 7.218 7.218 150 1HA GLY 18 HA1 GLY 18 9.798 6.416 6.416 151 2HA GLY 18 HA2 GLY 18 9.942 5.306 5.306 152 H THR 19 HN THR 19 11.390 4.616 4.616 153 HA THR 19 HA THR 19 14.164 5.570 5.570 154 HB THR 19 HB THR 19 14.368 4.259 4.259 155 HG1 THR 19 HG1 THR 19 12.005 4.107 4.107 156 1HG2 THR 19 HG22 THR 19 14.752 6.797 6.797 157 2HG2 THR 19 HG23 THR 19 13.495 7.063 7.063 158 3HG2 THR 19 HG21 THR 19 15.021 6.311 6.311 159 H ASP 20 HN ASP 20 12.406 3.319 3.319 160 HA ASP 20 HA ASP 20 14.530 1.420 1.420 161 1HB ASP 20 HB1 ASP 20 12.867 1.029 1.029 162 2HB ASP 20 HB2 ASP 20 12.594 -0.283 -0.283 163 H SER 21 HN SER 21 13.030 2.745 2.745 164 HA SER 21 HA SER 21 10.714 1.200 1.200 165 1HB SER 21 HB1 SER 21 11.119 2.667 2.667 166 2HB SER 21 HB2 SER 21 10.516 3.416 3.416 167 HG SER 21 HG SER 21 13.274 3.207 3.207 168 H ASN 22 HN ASN 22 10.958 0.871 0.871 169 HA ASN 22 HA ASN 22 11.776 -0.646 -0.646 170 1HB ASN 22 HB1 ASN 22 14.460 -0.182 -0.182 171 2HB ASN 22 HB2 ASN 22 14.148 -0.674 -0.674 172 1HD2 ASN 22 HD22 ASN 22 14.086 2.675 2.675 173 2HD2 ASN 22 HD21 ASN 22 14.481 1.058 1.058 174 H ALA 23 HN ALA 23 11.206 -1.435 -1.435 175 HA ALA 23 HA ALA 23 12.223 -4.199 -4.199 176 1HB ALA 23 HB1 ALA 23 13.687 -2.904 -2.904 177 2HB ALA 23 HB2 ALA 23 12.272 -2.641 -2.641 178 3HB ALA 23 HB3 ALA 23 12.879 -4.276 -4.276 179 H GLU 24 HN GLU 24 10.062 -2.016 -2.016 180 HA GLU 24 HA GLU 24 8.299 -4.220 -4.220 181 1HB GLU 24 HB1 GLU 24 8.025 -1.224 -1.224 182 2HB GLU 24 HB2 GLU 24 6.905 -2.415 -2.415 183 1HG GLU 24 HG1 GLU 24 9.680 -3.058 -3.058 184 2HG GLU 24 HG2 GLU 24 9.220 -1.465 -1.465 185 H LEU 25 HN LEU 25 8.787 -3.084 -3.084 186 HA LEU 25 HA LEU 25 6.180 -2.141 -2.141 187 1HB LEU 25 HB1 LEU 25 8.601 -3.193 -3.193 188 2HB LEU 25 HB2 LEU 25 7.102 -2.840 -2.840 189 HG LEU 25 HG LEU 25 7.879 -0.696 -0.696 190 1HD1 LEU 25 HD13 LEU 25 10.130 -1.597 -1.597 191 2HD1 LEU 25 HD11 LEU 25 9.677 -1.228 -1.228 192 3HD1 LEU 25 HD12 LEU 25 9.826 0.072 0.072 193 1HD2 LEU 25 HD22 LEU 25 6.154 -0.613 -0.613 194 2HD2 LEU 25 HD23 LEU 25 7.358 0.672 0.672 195 3HD2 LEU 25 HD21 LEU 25 7.469 -0.725 -0.725 196 H ARG 26 HN ARG 26 7.776 -5.148 -5.148 197 HA ARG 26 HA ARG 26 5.347 -6.458 -6.458 198 1HB ARG 26 HB1 ARG 26 8.079 -7.058 -7.058 199 2HB ARG 26 HB2 ARG 26 7.402 -8.313 -8.313 200 1HG ARG 26 HG1 ARG 26 6.702 -9.341 -9.341 201 2HG ARG 26 HG2 ARG 26 5.537 -8.030 -8.030 202 1HD ARG 26 HD1 ARG 26 8.371 -8.043 -8.043 203 2HD ARG 26 HD2 ARG 26 6.906 -8.291 -8.291 204 HE ARG 26 HE ARG 26 6.418 -5.867 -5.867 205 1HH1 ARG 26 HH21 ARG 26 9.502 -5.817 -5.817 206 2HH1 ARG 26 HH22 ARG 26 9.884 -4.923 -4.923 207 1HH2 ARG 26 HH11 ARG 26 6.735 -5.310 -5.310 208 2HH2 ARG 26 HH12 ARG 26 8.316 -4.633 -4.633 209 H ALA 27 HN ALA 27 7.225 -6.449 -6.449 210 HA ALA 27 HA ALA 27 5.719 -8.434 -8.434 211 1HB ALA 27 HB3 ALA 27 7.895 -6.848 -6.848 212 2HB ALA 27 HB1 ALA 27 6.649 -6.210 -6.210 213 3HB ALA 27 HB2 ALA 27 7.076 -7.920 -7.920 214 H MET 28 HN MET 28 5.229 -4.940 -4.940 215 HA MET 28 HA MET 28 2.990 -4.806 -4.806 216 1HB MET 28 HB1 MET 28 4.315 -2.812 -2.812 217 2HB MET 28 HB2 MET 28 3.701 -2.971 -2.971 218 1HG MET 28 HG1 MET 28 1.726 -2.013 -2.013 219 2HG MET 28 HG2 MET 28 1.566 -3.000 -3.000 220 1HE MET 28 HE1 MET 28 3.713 -0.450 -0.450 221 2HE MET 28 HE2 MET 28 4.151 0.746 0.746 222 3HE MET 28 HE3 MET 28 4.926 -0.836 -0.836 223 H GLU 29 HN GLU 29 3.355 -5.990 -5.990 224 HA GLU 29 HA GLU 29 0.725 -5.466 -5.466 225 1HB GLU 29 HB1 GLU 29 2.771 -6.310 -6.310 226 2HB GLU 29 HB2 GLU 29 2.388 -7.907 -7.907 227 1HG GLU 29 HG1 GLU 29 1.286 -7.810 -7.810 228 2HG GLU 29 HG2 GLU 29 0.016 -7.521 -7.521 229 H ALA 30 HN ALA 30 2.046 -8.050 -8.050 230 HA ALA 30 HA ALA 30 -0.245 -9.756 -9.756 231 1HB ALA 30 HB1 ALA 30 2.255 -9.599 -9.599 232 2HB ALA 30 HB2 ALA 30 0.932 -10.091 -10.091 233 3HB ALA 30 HB3 ALA 30 1.287 -11.017 -11.017 234 H LYS 31 HN LYS 31 0.528 -6.907 -6.907 235 HA LYS 31 HA LYS 31 -1.727 -7.310 -7.310 236 1HB LYS 31 HB1 LYS 31 0.499 -5.372 -5.372 237 2HB LYS 31 HB2 LYS 31 -0.989 -4.740 -4.740 238 1HG LYS 31 HG1 LYS 31 -0.694 -5.916 -5.916 239 2HG LYS 31 HG2 LYS 31 -0.237 -7.380 -7.380 240 1HD LYS 31 HD1 LYS 31 1.981 -6.940 -6.940 241 2HD LYS 31 HD2 LYS 31 1.765 -5.229 -5.229 242 1HE LYS 31 HE1 LYS 31 1.014 -4.795 -4.795 243 2HE LYS 31 HE2 LYS 31 1.089 -6.515 -6.515 244 1HZ LYS 31 HZ2 LYS 31 3.516 -5.362 -5.362 245 2HZ LYS 31 HZ3 LYS 31 3.082 -4.809 -4.809 246 3HZ LYS 31 HZ1 LYS 31 3.313 -6.467 -6.467 247 H LEU 32 HN LEU 32 -1.235 -5.941 -5.941 248 HA LEU 32 HA LEU 32 -3.047 -3.792 -3.792 249 1HB LEU 32 HB1 LEU 32 -1.537 -4.946 -4.946 250 2HB LEU 32 HB2 LEU 32 -3.075 -5.705 -5.705 251 HG LEU 32 HG LEU 32 -3.635 -2.971 -2.971 252 1HD1 LEU 32 HD11 LEU 32 -1.089 -3.456 -3.456 253 2HD1 LEU 32 HD12 LEU 32 -2.115 -2.069 -2.069 254 3HD1 LEU 32 HD13 LEU 32 -1.412 -2.245 -2.245 255 1HD2 LEU 32 HD23 LEU 32 -4.480 -4.811 -4.811 256 2HD2 LEU 32 HD21 LEU 32 -4.594 -3.099 -3.099 257 3HD2 LEU 32 HD22 LEU 32 -3.276 -4.074 -4.074 258 H LYS 33 HN LYS 33 -3.881 -7.100 -7.100 259 HA LYS 33 HA LYS 33 -6.697 -6.626 -6.626 260 1HB LYS 33 HB1 LYS 33 -5.331 -9.318 -9.318 261 2HB LYS 33 HB2 LYS 33 -6.949 -8.986 -8.986 262 1HG LYS 33 HG1 LYS 33 -6.133 -8.560 -8.560 263 2HG LYS 33 HG2 LYS 33 -4.974 -7.399 -7.399 264 1HD LYS 33 HD1 LYS 33 -3.913 -9.824 -9.824 265 2HD LYS 33 HD2 LYS 33 -4.579 -10.202 -10.202 266 1HE LYS 33 HE1 LYS 33 -3.314 -8.409 -8.409 267 2HE LYS 33 HE2 LYS 33 -2.786 -7.820 -7.820 268 1HZ LYS 33 HZ2 LYS 33 -2.167 -10.569 -10.569 269 2HZ LYS 33 HZ3 LYS 33 -1.514 -9.676 -9.676 270 3HZ LYS 33 HZ1 LYS 33 -1.125 -9.263 -9.263 271 H ALA 34 HN ALA 34 -4.464 -7.020 -7.020 272 HA ALA 34 HA ALA 34 -6.232 -8.421 -8.421 273 1HB ALA 34 HB2 ALA 34 -3.762 -8.532 -8.532 274 2HB ALA 34 HB3 ALA 34 -3.727 -6.800 -6.800 275 3HB ALA 34 HB1 ALA 34 -4.517 -7.898 -7.898 276 H GLU 35 HN GLU 35 -5.637 -5.115 -5.115 277 HA GLU 35 HA GLU 35 -7.079 -4.052 -4.052 278 1HB GLU 35 HB1 GLU 35 -5.066 -3.009 -3.009 279 2HB GLU 35 HB2 GLU 35 -6.467 -2.256 -2.256 280 1HG GLU 35 HG1 GLU 35 -6.212 -0.728 -0.728 281 2HG GLU 35 HG2 GLU 35 -7.111 -1.925 -1.925 282 H ILE 36 HN ILE 36 -7.537 -4.414 -4.414 283 HA ILE 36 HA ILE 36 -9.905 -3.003 -3.003 284 HB ILE 36 HB ILE 36 -10.443 -4.656 -4.656 285 1HG1 ILE 36 HG11 ILE 36 -8.088 -6.227 -6.227 286 2HG1 ILE 36 HG12 ILE 36 -9.759 -6.630 -6.630 287 1HG2 ILE 36 HG22 ILE 36 -8.148 -3.074 -3.074 288 2HG2 ILE 36 HG23 ILE 36 -7.551 -4.630 -4.630 289 3HG2 ILE 36 HG21 ILE 36 -8.799 -3.772 -3.772 290 1HD1 ILE 36 HD13 ILE 36 -8.814 -6.317 -6.317 291 2HD1 ILE 36 HD11 ILE 36 -8.697 -7.857 -7.857 292 3HD1 ILE 36 HD12 ILE 36 -10.274 -7.115 -7.115 293 H GLN 37 HN GLN 37 -9.470 -6.119 -6.119 294 HA GLN 37 HA GLN 37 -12.123 -7.013 -7.013 295 1HB GLN 37 HB1 GLN 37 -10.310 -8.355 -8.355 296 2HB GLN 37 HB2 GLN 37 -9.950 -7.126 -7.126 297 1HG GLN 37 HG1 GLN 37 -11.977 -7.540 -7.540 298 2HG GLN 37 HG2 GLN 37 -12.669 -8.433 -8.433 299 1HE2 GLN 37 HE22 GLN 37 -10.269 -11.224 -11.224 300 2HE2 GLN 37 HE21 GLN 37 -10.573 -10.198 -10.198 301 H LYS 38 HN LYS 38 -10.568 -5.259 -5.259 302 HA LYS 38 HA LYS 38 -13.194 -4.311 -4.311 303 1HB LYS 38 HB1 LYS 38 -10.477 -4.466 -4.466 304 2HB LYS 38 HB2 LYS 38 -11.417 -3.057 -3.057 305 1HG LYS 38 HG1 LYS 38 -12.281 -5.958 -5.958 306 2HG LYS 38 HG2 LYS 38 -11.833 -4.905 -4.905 307 1HD LYS 38 HD1 LYS 38 -13.735 -3.370 -3.370 308 2HD LYS 38 HD2 LYS 38 -14.325 -4.955 -4.955 309 1HE LYS 38 HE1 LYS 38 -13.491 -4.506 -4.506 310 2HE LYS 38 HE2 LYS 38 -15.081 -3.966 -3.966 311 1HZ LYS 38 HZ3 LYS 38 -15.234 -6.331 -6.331 312 2HZ LYS 38 HZ1 LYS 38 -13.996 -6.700 -6.700 313 3HZ LYS 38 HZ2 LYS 38 -15.485 -6.110 -6.110 314 1HN NH2 39 1HN NH2 39 -12.234 -1.568 -1.568 315 2HN NH2 39 2HN NH2 39 -12.605 -3.217 -3.217 Start of MODEL 20 1 1H2 SIN 0 1H2 SIN 0 15.949 -0.722 -0.722 2 2H2 SIN 0 2H2 SIN 0 15.707 -1.270 -1.270 3 1H3 SIN 0 1H3 SIN 0 14.918 1.429 1.429 4 2H3 SIN 0 2H3 SIN 0 16.230 1.119 1.119 5 H ASP 1 HN ASP 1 15.740 1.011 1.011 6 HA ASP 1 HA ASP 1 13.269 0.171 0.171 7 1HB ASP 1 HB1 ASP 1 15.453 0.356 0.356 8 2HB ASP 1 HB2 ASP 1 15.194 2.099 2.099 9 H TRP 2 HN TRP 2 14.398 3.430 3.430 10 HA TRP 2 HA TRP 2 12.325 4.918 4.918 11 1HB TRP 2 HB1 TRP 2 12.908 6.692 6.692 12 2HB TRP 2 HB2 TRP 2 14.401 5.832 5.832 13 HD1 TRP 2 HD1 TRP 2 15.158 3.935 3.935 14 HE1 TRP 2 HE1 TRP 2 14.950 3.940 3.940 15 HE3 TRP 2 HE3 TRP 2 11.550 7.484 7.484 16 HZ2 TRP 2 HZ2 TRP 2 13.423 5.284 5.284 17 HZ3 TRP 2 HZ3 TRP 2 10.728 8.111 8.111 18 HH2 TRP 2 HH2 TRP 2 11.661 7.015 7.015 19 H LEU 3 HN LEU 3 12.465 3.345 3.345 20 HA LEU 3 HA LEU 3 10.109 4.312 4.312 21 1HB LEU 3 HB1 LEU 3 11.693 1.822 1.822 22 2HB LEU 3 HB2 LEU 3 10.024 1.722 1.722 23 HG LEU 3 HG LEU 3 11.300 4.205 4.205 24 1HD1 LEU 3 HD12 LEU 3 12.907 1.811 1.811 25 2HD1 LEU 3 HD13 LEU 3 12.493 2.335 2.335 26 3HD1 LEU 3 HD11 LEU 3 13.313 3.442 3.442 27 1HD2 LEU 3 HD23 LEU 3 9.576 2.052 2.052 28 2HD2 LEU 3 HD21 LEU 3 9.531 3.783 3.783 29 3HD2 LEU 3 HD22 LEU 3 10.651 2.746 2.746 30 H LYS 4 HN LYS 4 10.465 2.057 2.057 31 HA LYS 4 HA LYS 4 7.841 0.923 0.923 32 1HB LYS 4 HB1 LYS 4 10.050 0.591 0.591 33 2HB LYS 4 HB2 LYS 4 8.969 1.464 1.464 34 1HG LYS 4 HG1 LYS 4 8.066 -0.580 -0.580 35 2HG LYS 4 HG2 LYS 4 7.269 -0.373 -0.373 36 1HD LYS 4 HD1 LYS 4 8.381 -2.190 -2.190 37 2HD LYS 4 HD2 LYS 4 9.885 -1.282 -1.282 38 1HE LYS 4 HE1 LYS 4 9.870 -3.451 -3.451 39 2HE LYS 4 HE2 LYS 4 10.144 -2.039 -2.039 40 1HZ LYS 4 HZ1 LYS 4 7.378 -2.865 -2.865 41 2HZ LYS 4 HZ2 LYS 4 8.340 -3.868 -3.868 42 3HZ LYS 4 HZ3 LYS 4 8.129 -2.232 -2.232 43 H ALA 5 HN ALA 5 9.129 3.825 3.825 44 HA ALA 5 HA ALA 5 6.557 4.580 4.580 45 1HB ALA 5 HB3 ALA 5 9.274 5.826 5.826 46 2HB ALA 5 HB1 ALA 5 7.899 6.859 6.859 47 3HB ALA 5 HB2 ALA 5 8.304 5.493 5.493 48 H ARG 6 HN ARG 6 8.326 5.325 5.325 49 HA ARG 6 HA ARG 6 6.403 7.402 7.402 50 1HB ARG 6 HB1 ARG 6 7.840 7.951 7.951 51 2HB ARG 6 HB2 ARG 6 8.968 7.290 7.290 52 1HG ARG 6 HG1 ARG 6 9.647 5.983 5.983 53 2HG ARG 6 HG2 ARG 6 8.226 5.020 5.020 54 1HD ARG 6 HD1 ARG 6 7.436 7.253 7.253 55 2HD ARG 6 HD2 ARG 6 8.750 6.380 6.380 56 HE ARG 6 HE ARG 6 6.809 4.507 4.507 57 1HH1 ARG 6 HH21 ARG 6 7.842 6.435 6.435 58 2HH1 ARG 6 HH22 ARG 6 6.560 5.948 5.948 59 1HH2 ARG 6 HH11 ARG 6 4.920 4.079 4.079 60 2HH2 ARG 6 HH12 ARG 6 4.907 4.613 4.613 61 H VAL 7 HN VAL 7 6.415 4.065 4.065 62 HA VAL 7 HA VAL 7 4.990 3.862 3.862 63 HB VAL 7 HB VAL 7 5.961 1.875 1.875 64 1HG1 VAL 7 HG11 VAL 7 3.917 1.460 1.460 65 2HG1 VAL 7 HG12 VAL 7 4.940 0.140 0.140 66 3HG1 VAL 7 HG13 VAL 7 3.839 0.943 0.943 67 1HG2 VAL 7 HG21 VAL 7 7.318 2.873 2.873 68 2HG2 VAL 7 HG22 VAL 7 7.358 1.129 1.129 69 3HG2 VAL 7 HG23 VAL 7 6.322 1.813 1.813 70 H GLU 8 HN GLU 8 4.336 3.710 3.710 71 HA GLU 8 HA GLU 8 1.614 2.820 2.820 72 1HB GLU 8 HB1 GLU 8 3.108 4.363 4.363 73 2HB GLU 8 HB2 GLU 8 1.417 3.893 3.893 74 1HG GLU 8 HG1 GLU 8 1.984 1.550 1.550 75 2HG GLU 8 HG2 GLU 8 3.650 1.939 1.939 76 H GLN 9 HN GLN 9 2.940 6.109 6.109 77 HA GLN 9 HA GLN 9 0.435 7.444 7.444 78 1HB GLN 9 HB1 GLN 9 1.777 9.477 9.477 79 2HB GLN 9 HB2 GLN 9 2.453 8.500 8.500 80 1HG GLN 9 HG1 GLN 9 4.158 7.609 7.609 81 2HG GLN 9 HG2 GLN 9 3.412 8.384 8.384 82 1HE2 GLN 9 HE22 GLN 9 5.897 10.884 10.884 83 2HE2 GLN 9 HE21 GLN 9 5.563 9.516 9.516 84 H GLU 10 HN GLU 10 2.407 5.919 5.919 85 HA GLU 10 HA GLU 10 1.542 7.582 7.582 86 1HB GLU 10 HB1 GLU 10 3.741 6.217 6.217 87 2HB GLU 10 HB2 GLU 10 2.744 4.833 4.833 88 1HG GLU 10 HG1 GLU 10 2.354 7.244 7.244 89 2HG GLU 10 HG2 GLU 10 3.949 6.502 6.502 90 H LEU 11 HN LEU 11 0.908 4.225 4.225 91 HA LEU 11 HA LEU 11 -1.085 3.721 3.721 92 1HB LEU 11 HB1 LEU 11 -0.644 2.441 2.441 93 2HB LEU 11 HB2 LEU 11 -1.723 1.807 1.807 94 HG LEU 11 HG LEU 11 1.234 2.323 2.323 95 1HD1 LEU 11 HD11 LEU 11 0.220 0.380 0.380 96 2HD1 LEU 11 HD12 LEU 11 0.227 -0.453 -0.453 97 3HD1 LEU 11 HD13 LEU 11 1.723 0.222 0.222 98 1HD2 LEU 11 HD22 LEU 11 -0.814 2.018 2.018 99 2HD2 LEU 11 HD23 LEU 11 0.882 1.655 1.655 100 3HD2 LEU 11 HD21 LEU 11 -0.218 0.367 0.367 101 H GLN 12 HN GLN 12 -1.186 5.331 5.331 102 HA GLN 12 HA GLN 12 -3.908 5.113 5.113 103 1HB GLN 12 HB1 GLN 12 -3.653 7.216 7.216 104 2HB GLN 12 HB2 GLN 12 -2.154 6.301 6.301 105 1HG GLN 12 HG1 GLN 12 -1.191 8.253 8.253 106 2HG GLN 12 HG2 GLN 12 -1.651 7.678 7.678 107 1HE2 GLN 12 HE22 GLN 12 -3.097 11.157 11.157 108 2HE2 GLN 12 HE21 GLN 12 -1.598 10.491 10.491 109 H ALA 13 HN ALA 13 -2.450 6.692 6.692 110 HA ALA 13 HA ALA 13 -4.438 8.647 8.647 111 1HB ALA 13 HB2 ALA 13 -2.080 7.836 7.836 112 2HB ALA 13 HB3 ALA 13 -3.275 7.280 7.280 113 3HB ALA 13 HB1 ALA 13 -3.210 8.983 8.983 114 H LEU 14 HN LEU 14 -4.115 5.285 5.285 115 HA LEU 14 HA LEU 14 -6.695 5.367 5.367 116 1HB LEU 14 HB1 LEU 14 -6.334 3.001 3.001 117 2HB LEU 14 HB2 LEU 14 -4.809 3.850 3.850 118 HG LEU 14 HG LEU 14 -5.114 3.056 3.056 119 1HD1 LEU 14 HD12 LEU 14 -6.477 1.248 1.248 120 2HD1 LEU 14 HD13 LEU 14 -5.042 0.813 0.813 121 3HD1 LEU 14 HD11 LEU 14 -5.039 0.653 0.653 122 1HD2 LEU 14 HD23 LEU 14 -3.140 2.552 2.552 123 2HD2 LEU 14 HD21 LEU 14 -2.961 3.632 3.632 124 3HD2 LEU 14 HD22 LEU 14 -2.915 1.885 1.885 125 H GLU 15 HN GLU 15 -5.624 4.716 4.716 126 HA GLU 15 HA GLU 15 -8.146 3.332 3.332 127 1HB GLU 15 HB1 GLU 15 -5.908 2.626 2.626 128 2HB GLU 15 HB2 GLU 15 -5.879 4.151 4.151 129 1HG GLU 15 HG1 GLU 15 -8.437 2.827 2.827 130 2HG GLU 15 HG2 GLU 15 -7.119 1.751 1.751 131 H ALA 16 HN ALA 16 -7.131 6.486 6.486 132 HA ALA 16 HA ALA 16 -8.510 7.614 7.614 133 1HB ALA 16 HB3 ALA 16 -6.947 8.660 8.660 134 2HB ALA 16 HB1 ALA 16 -8.146 9.745 9.745 135 3HB ALA 16 HB2 ALA 16 -6.855 9.090 9.090 136 H ARG 17 HN ARG 17 -9.352 6.620 6.620 137 HA ARG 17 HA ARG 17 -12.146 7.135 7.135 138 1HB ARG 17 HB1 ARG 17 -12.441 8.852 8.852 139 2HB ARG 17 HB2 ARG 17 -11.546 9.463 9.463 140 1HG ARG 17 HG1 ARG 17 -9.659 9.770 9.770 141 2HG ARG 17 HG2 ARG 17 -9.829 8.212 8.212 142 1HD ARG 17 HD1 ARG 17 -10.410 9.381 9.381 143 2HD ARG 17 HD2 ARG 17 -11.931 9.731 9.731 144 HE ARG 17 HE ARG 17 -10.033 11.694 11.694 145 1HH1 ARG 17 HH11 ARG 17 -8.867 12.258 12.258 146 2HH1 ARG 17 HH12 ARG 17 -10.043 12.976 12.976 147 1HH2 ARG 17 HH21 ARG 17 -12.760 11.849 11.849 148 2HH2 ARG 17 HH22 ARG 17 -12.248 12.745 12.745 149 H GLY 18 HN GLY 18 -11.936 4.857 4.857 150 1HA GLY 18 HA1 GLY 18 -11.713 4.601 4.601 151 2HA GLY 18 HA2 GLY 18 -11.136 3.346 3.346 152 H THR 19 HN THR 19 -12.767 2.145 2.145 153 HA THR 19 HA THR 19 -15.582 2.548 2.548 154 HB THR 19 HB THR 19 -15.810 0.483 0.483 155 HG1 THR 19 HG1 THR 19 -13.368 0.388 0.388 156 1HG2 THR 19 HG22 THR 19 -16.122 3.144 3.144 157 2HG2 THR 19 HG23 THR 19 -14.824 2.859 2.859 158 3HG2 THR 19 HG21 THR 19 -16.350 1.988 1.988 159 H ASP 20 HN ASP 20 -14.706 -0.683 -0.683 160 HA ASP 20 HA ASP 20 -15.401 -1.400 -1.400 161 1HB ASP 20 HB1 ASP 20 -14.969 -3.054 -3.054 162 2HB ASP 20 HB2 ASP 20 -15.329 -3.754 -3.754 163 H SER 21 HN SER 21 -13.018 -0.147 -0.147 164 HA SER 21 HA SER 21 -10.833 -2.069 -2.069 165 1HB SER 21 HB1 SER 21 -11.062 0.816 0.816 166 2HB SER 21 HB2 SER 21 -9.612 -0.074 -0.074 167 HG SER 21 HG SER 21 -9.818 -0.794 -0.794 168 H ASN 22 HN ASN 22 -13.170 -2.308 -2.308 169 HA ASN 22 HA ASN 22 -11.669 -2.246 -2.246 170 1HB ASN 22 HB1 ASN 22 -14.484 -3.268 -3.268 171 2HB ASN 22 HB2 ASN 22 -13.757 -2.651 -2.651 172 1HD2 ASN 22 HD22 ASN 22 -14.240 0.773 0.773 173 2HD2 ASN 22 HD21 ASN 22 -13.389 -0.288 -0.288 174 H ALA 23 HN ALA 23 -11.136 -4.161 -4.161 175 HA ALA 23 HA ALA 23 -11.362 -6.664 -6.664 176 1HB ALA 23 HB2 ALA 23 -12.157 -6.079 -6.079 177 2HB ALA 23 HB3 ALA 23 -11.135 -7.509 -7.509 178 3HB ALA 23 HB1 ALA 23 -12.648 -7.407 -7.407 179 H GLU 24 HN GLU 24 -9.537 -5.024 -5.024 180 HA GLU 24 HA GLU 24 -7.286 -6.767 -6.767 181 1HB GLU 24 HB1 GLU 24 -7.728 -3.942 -3.942 182 2HB GLU 24 HB2 GLU 24 -6.093 -4.602 -4.602 183 1HG GLU 24 HG1 GLU 24 -8.260 -6.241 -6.241 184 2HG GLU 24 HG2 GLU 24 -7.613 -4.869 -4.869 185 H LEU 25 HN LEU 25 -8.405 -4.526 -4.526 186 HA LEU 25 HA LEU 25 -6.193 -3.332 -3.332 187 1HB LEU 25 HB1 LEU 25 -8.656 -4.569 -4.569 188 2HB LEU 25 HB2 LEU 25 -7.367 -4.101 -4.101 189 HG LEU 25 HG LEU 25 -7.876 -2.050 -2.050 190 1HD1 LEU 25 HD11 LEU 25 -10.182 -3.317 -3.317 191 2HD1 LEU 25 HD12 LEU 25 -10.097 -2.206 -2.206 192 3HD1 LEU 25 HD13 LEU 25 -10.097 -1.578 -1.578 193 1HD2 LEU 25 HD23 LEU 25 -7.820 -2.222 -2.222 194 2HD2 LEU 25 HD21 LEU 25 -6.607 -1.517 -1.517 195 3HD2 LEU 25 HD22 LEU 25 -8.162 -0.715 -0.715 196 H ARG 26 HN ARG 26 -7.082 -6.762 -6.762 197 HA ARG 26 HA ARG 26 -4.964 -7.450 -7.450 198 1HB ARG 26 HB1 ARG 26 -6.294 -9.296 -9.296 199 2HB ARG 26 HB2 ARG 26 -5.533 -9.737 -9.737 200 1HG ARG 26 HG1 ARG 26 -7.777 -7.756 -7.756 201 2HG ARG 26 HG2 ARG 26 -8.174 -9.458 -9.458 202 1HD ARG 26 HD1 ARG 26 -8.099 -9.578 -9.578 203 2HD ARG 26 HD2 ARG 26 -6.349 -9.583 -9.583 204 HE ARG 26 HE ARG 26 -6.286 -7.312 -7.312 205 1HH1 ARG 26 HH21 ARG 26 -9.484 -8.305 -8.305 206 2HH1 ARG 26 HH22 ARG 26 -10.248 -7.055 -7.055 207 1HH2 ARG 26 HH11 ARG 26 -7.267 -5.765 -5.765 208 2HH2 ARG 26 HH12 ARG 26 -8.992 -5.616 -5.616 209 H ALA 27 HN ALA 27 -5.293 -7.698 -7.698 210 HA ALA 27 HA ALA 27 -2.626 -8.717 -8.717 211 1HB ALA 27 HB1 ALA 27 -4.701 -7.506 -7.506 212 2HB ALA 27 HB2 ALA 27 -3.078 -7.849 -7.849 213 3HB ALA 27 HB3 ALA 27 -4.085 -9.158 -9.158 214 H MET 28 HN MET 28 -3.722 -5.710 -5.710 215 HA MET 28 HA MET 28 -1.854 -4.025 -4.025 216 1HB MET 28 HB1 MET 28 -3.978 -3.208 -3.208 217 2HB MET 28 HB2 MET 28 -3.219 -3.469 -3.469 218 1HG MET 28 HG1 MET 28 -1.286 -1.999 -1.999 219 2HG MET 28 HG2 MET 28 -2.529 -1.461 -1.461 220 1HE MET 28 HE2 MET 28 -1.837 -2.382 -2.382 221 2HE MET 28 HE3 MET 28 -0.988 -0.839 -0.839 222 3HE MET 28 HE1 MET 28 -2.416 -1.042 -1.042 223 H GLU 29 HN GLU 29 -1.893 -5.526 -5.526 224 HA GLU 29 HA GLU 29 0.646 -4.418 -4.418 225 1HB GLU 29 HB1 GLU 29 -1.116 -6.647 -6.647 226 2HB GLU 29 HB2 GLU 29 0.532 -6.523 -6.523 227 1HG GLU 29 HG1 GLU 29 -0.632 -3.907 -3.907 228 2HG GLU 29 HG2 GLU 29 -1.762 -5.016 -5.016 229 H ALA 30 HN ALA 30 -0.321 -7.377 -7.377 230 HA ALA 30 HA ALA 30 2.212 -8.688 -8.688 231 1HB ALA 30 HB2 ALA 30 -0.038 -8.867 -8.867 232 2HB ALA 30 HB3 ALA 30 1.337 -9.971 -9.971 233 3HB ALA 30 HB1 ALA 30 0.203 -9.908 -9.908 234 H LYS 31 HN LYS 31 0.724 -6.820 -6.820 235 HA LYS 31 HA LYS 31 3.060 -6.801 -6.801 236 1HB LYS 31 HB1 LYS 31 1.963 -5.106 -5.106 237 2HB LYS 31 HB2 LYS 31 0.697 -6.183 -6.183 238 1HG LYS 31 HG1 LYS 31 0.621 -4.498 -4.498 239 2HG LYS 31 HG2 LYS 31 1.377 -3.393 -3.393 240 1HD LYS 31 HD1 LYS 31 -0.520 -4.146 -4.146 241 2HD LYS 31 HD2 LYS 31 -1.323 -4.726 -4.726 242 1HE LYS 31 HE1 LYS 31 -1.108 -2.459 -2.459 243 2HE LYS 31 HE2 LYS 31 -0.363 -1.891 -1.891 244 1HZ LYS 31 HZ2 LYS 31 -2.830 -3.286 -3.286 245 2HZ LYS 31 HZ3 LYS 31 -3.023 -1.904 -1.904 246 3HZ LYS 31 HZ1 LYS 31 -2.329 -1.767 -1.767 247 H LEU 32 HN LEU 32 2.343 -5.130 -5.130 248 HA LEU 32 HA LEU 32 3.736 -2.698 -2.698 249 1HB LEU 32 HB1 LEU 32 2.408 -3.453 -3.453 250 2HB LEU 32 HB2 LEU 32 3.807 -4.422 -4.422 251 HG LEU 32 HG LEU 32 5.008 -2.032 -2.032 252 1HD1 LEU 32 HD11 LEU 32 2.151 -1.506 -1.506 253 2HD1 LEU 32 HD12 LEU 32 3.439 -0.395 -0.395 254 3HD1 LEU 32 HD13 LEU 32 3.113 -0.702 -0.702 255 1HD2 LEU 32 HD23 LEU 32 4.786 -3.652 -3.652 256 2HD2 LEU 32 HD21 LEU 32 5.381 -2.002 -2.002 257 3HD2 LEU 32 HD22 LEU 32 3.702 -2.382 -2.382 258 H LYS 33 HN LYS 33 5.158 -5.470 -5.470 259 HA LYS 33 HA LYS 33 7.840 -4.566 -4.566 260 1HB LYS 33 HB1 LYS 33 8.486 -6.795 -6.795 261 2HB LYS 33 HB2 LYS 33 7.340 -5.929 -5.929 262 1HG LYS 33 HG1 LYS 33 5.913 -7.494 -7.494 263 2HG LYS 33 HG2 LYS 33 7.048 -8.523 -8.523 264 1HD LYS 33 HD1 LYS 33 5.468 -6.589 -6.589 265 2HD LYS 33 HD2 LYS 33 4.586 -7.956 -7.956 266 1HE LYS 33 HE1 LYS 33 5.731 -8.213 -8.213 267 2HE LYS 33 HE2 LYS 33 5.864 -9.528 -9.528 268 1HZ LYS 33 HZ1 LYS 33 7.880 -7.372 -7.372 269 2HZ LYS 33 HZ2 LYS 33 7.984 -8.749 -8.749 270 3HZ LYS 33 HZ3 LYS 33 8.024 -8.910 -8.910 271 H ALA 34 HN ALA 34 5.627 -6.012 -6.012 272 HA ALA 34 HA ALA 34 7.516 -7.709 -7.709 273 1HB ALA 34 HB2 ALA 34 4.809 -7.732 -7.732 274 2HB ALA 34 HB3 ALA 34 5.001 -6.853 -6.853 275 3HB ALA 34 HB1 ALA 34 5.686 -8.468 -8.468 276 H GLU 35 HN GLU 35 6.327 -4.421 -4.421 277 HA GLU 35 HA GLU 35 7.483 -3.989 -3.989 278 1HB GLU 35 HB1 GLU 35 5.337 -2.878 -2.878 279 2HB GLU 35 HB2 GLU 35 6.437 -1.838 -1.838 280 1HG GLU 35 HG1 GLU 35 7.443 -1.011 -1.011 281 2HG GLU 35 HG2 GLU 35 6.634 -2.235 -2.235 282 H ILE 36 HN ILE 36 8.204 -3.270 -3.270 283 HA ILE 36 HA ILE 36 10.193 -1.351 -1.351 284 HB ILE 36 HB ILE 36 11.254 -2.436 -2.436 285 1HG1 ILE 36 HG11 ILE 36 9.689 -4.582 -4.582 286 2HG1 ILE 36 HG12 ILE 36 9.779 -4.748 -4.748 287 1HG2 ILE 36 HG21 ILE 36 8.397 -1.838 -1.838 288 2HG2 ILE 36 HG22 ILE 36 8.746 -2.907 -2.907 289 3HG2 ILE 36 HG23 ILE 36 9.532 -1.332 -1.332 290 1HD1 ILE 36 HD11 ILE 36 12.386 -4.106 -4.106 291 2HD1 ILE 36 HD12 ILE 36 11.845 -5.202 -5.202 292 3HD1 ILE 36 HD13 ILE 36 11.797 -5.715 -5.715 293 H GLN 37 HN GLN 37 10.409 -4.735 -4.735 294 HA GLN 37 HA GLN 37 13.180 -5.049 -5.049 295 1HB GLN 37 HB1 GLN 37 10.971 -6.032 -6.032 296 2HB GLN 37 HB2 GLN 37 12.638 -6.608 -6.608 297 1HG GLN 37 HG1 GLN 37 12.457 -7.342 -7.342 298 2HG GLN 37 HG2 GLN 37 10.790 -6.768 -6.768 299 1HE2 GLN 37 HE22 GLN 37 11.646 -10.351 -10.351 300 2HE2 GLN 37 HE21 GLN 37 12.868 -9.379 -9.379 301 H LYS 38 HN LYS 38 11.053 -4.123 -4.123 302 HA LYS 38 HA LYS 38 13.312 -2.483 -2.483 303 1HB LYS 38 HB1 LYS 38 11.569 -4.452 -4.452 304 2HB LYS 38 HB2 LYS 38 11.704 -2.930 -2.930 305 1HG LYS 38 HG1 LYS 38 14.205 -3.113 -3.113 306 2HG LYS 38 HG2 LYS 38 13.978 -4.715 -4.715 307 1HD LYS 38 HD1 LYS 38 12.472 -4.374 -4.374 308 2HD LYS 38 HD2 LYS 38 14.203 -4.131 -4.131 309 1HE LYS 38 HE1 LYS 38 12.826 -6.553 -6.553 310 2HE LYS 38 HE2 LYS 38 13.776 -6.483 -6.483 311 1HZ LYS 38 HZ1 LYS 38 15.530 -5.543 -5.543 312 2HZ LYS 38 HZ2 LYS 38 14.656 -6.606 -6.606 313 3HZ LYS 38 HZ3 LYS 38 15.409 -7.182 -7.182 314 1HN NH2 39 1HN NH2 39 10.673 -0.241 -0.241 315 2HN NH2 39 2HN NH2 39 12.354 -0.478 -0.478 Start of MODEL 21 1 1H2 SIN 0 1H2 SIN 0 -16.181 -0.215 -0.215 2 2H2 SIN 0 2H2 SIN 0 -14.881 -1.268 -1.268 3 1H3 SIN 0 1H3 SIN 0 -13.794 -1.126 -1.126 4 2H3 SIN 0 2H3 SIN 0 -15.112 -0.122 -0.122 5 H ASP 1 HN ASP 1 -12.591 -0.043 -0.043 6 HA ASP 1 HA ASP 1 -12.787 1.454 1.454 7 1HB ASP 1 HB1 ASP 1 -15.210 1.340 1.340 8 2HB ASP 1 HB2 ASP 1 -15.169 2.447 2.447 9 H TRP 2 HN TRP 2 -14.112 3.894 3.894 10 HA TRP 2 HA TRP 2 -12.204 5.826 5.826 11 1HB TRP 2 HB1 TRP 2 -12.936 6.947 6.947 12 2HB TRP 2 HB2 TRP 2 -14.338 6.072 6.072 13 HD1 TRP 2 HD1 TRP 2 -14.829 3.669 3.669 14 HE1 TRP 2 HE1 TRP 2 -14.467 2.863 2.863 15 HE3 TRP 2 HE3 TRP 2 -11.504 7.184 7.184 16 HZ2 TRP 2 HZ2 TRP 2 -12.937 3.628 3.628 17 HZ3 TRP 2 HZ3 TRP 2 -10.602 7.131 7.131 18 HH2 TRP 2 HH2 TRP 2 -11.316 5.357 5.357 19 H LEU 3 HN LEU 3 -12.049 3.194 3.194 20 HA LEU 3 HA LEU 3 -9.771 4.014 4.014 21 1HB LEU 3 HB1 LEU 3 -11.091 1.408 1.408 22 2HB LEU 3 HB2 LEU 3 -9.435 1.346 1.346 23 HG LEU 3 HG LEU 3 -10.971 3.297 3.297 24 1HD1 LEU 3 HD12 LEU 3 -12.824 1.708 1.708 25 2HD1 LEU 3 HD13 LEU 3 -12.022 0.468 0.468 26 3HD1 LEU 3 HD11 LEU 3 -12.656 1.917 1.917 27 1HD2 LEU 3 HD23 LEU 3 -9.177 0.995 0.995 28 2HD2 LEU 3 HD21 LEU 3 -9.242 2.539 2.539 29 3HD2 LEU 3 HD22 LEU 3 -10.351 1.242 1.242 30 H LYS 4 HN LYS 4 -9.950 2.032 2.032 31 HA LYS 4 HA LYS 4 -7.230 1.496 1.496 32 1HB LYS 4 HB1 LYS 4 -9.550 1.821 1.821 33 2HB LYS 4 HB2 LYS 4 -7.995 2.133 2.133 34 1HG LYS 4 HG1 LYS 4 -7.184 -0.036 -0.036 35 2HG LYS 4 HG2 LYS 4 -8.453 -0.314 -0.314 36 1HD LYS 4 HD1 LYS 4 -10.140 -0.291 -0.291 37 2HD LYS 4 HD2 LYS 4 -8.849 -0.059 -0.059 38 1HE LYS 4 HE1 LYS 4 -7.812 -2.203 -2.203 39 2HE LYS 4 HE2 LYS 4 -9.391 -2.466 -2.466 40 1HZ LYS 4 HZ2 LYS 4 -9.636 -1.762 -1.762 41 2HZ LYS 4 HZ3 LYS 4 -8.646 -3.130 -3.130 42 3HZ LYS 4 HZ1 LYS 4 -10.221 -3.133 -3.133 43 H ALA 5 HN ALA 5 -8.930 4.538 4.538 44 HA ALA 5 HA ALA 5 -6.651 5.883 5.883 45 1HB ALA 5 HB1 ALA 5 -9.322 6.417 6.417 46 2HB ALA 5 HB2 ALA 5 -8.753 7.509 7.509 47 3HB ALA 5 HB3 ALA 5 -8.092 7.626 7.626 48 H ARG 6 HN ARG 6 -8.072 5.620 5.620 49 HA ARG 6 HA ARG 6 -6.071 7.464 7.464 50 1HB ARG 6 HB1 ARG 6 -7.273 7.322 7.322 51 2HB ARG 6 HB2 ARG 6 -8.496 7.357 7.357 52 1HG ARG 6 HG1 ARG 6 -9.322 5.473 5.473 53 2HG ARG 6 HG2 ARG 6 -7.918 4.647 4.647 54 1HD ARG 6 HD1 ARG 6 -6.852 5.772 5.772 55 2HD ARG 6 HD2 ARG 6 -8.495 5.410 5.410 56 HE ARG 6 HE ARG 6 -7.331 3.155 3.155 57 1HH1 ARG 6 HH21 ARG 6 -6.948 5.005 5.005 58 2HH1 ARG 6 HH22 ARG 6 -6.692 3.628 3.628 59 1HH2 ARG 6 HH11 ARG 6 -7.184 1.322 1.322 60 2HH2 ARG 6 HH12 ARG 6 -6.823 1.543 1.543 61 H VAL 7 HN VAL 7 -5.882 4.374 4.374 62 HA VAL 7 HA VAL 7 -4.471 3.317 3.317 63 HB VAL 7 HB VAL 7 -4.988 2.083 2.083 64 1HG1 VAL 7 HG12 VAL 7 -3.304 1.312 1.312 65 2HG1 VAL 7 HG13 VAL 7 -4.543 0.098 0.098 66 3HG1 VAL 7 HG11 VAL 7 -3.430 0.583 0.583 67 1HG2 VAL 7 HG22 VAL 7 -6.759 2.583 2.583 68 2HG2 VAL 7 HG23 VAL 7 -6.999 1.423 1.423 69 3HG2 VAL 7 HG21 VAL 7 -6.291 0.897 0.897 70 H GLU 8 HN GLU 8 -3.766 4.110 4.110 71 HA GLU 8 HA GLU 8 -1.032 3.453 3.453 72 1HB GLU 8 HB1 GLU 8 -0.856 5.319 5.319 73 2HB GLU 8 HB2 GLU 8 -2.082 4.093 4.093 74 1HG GLU 8 HG1 GLU 8 -3.791 5.570 5.570 75 2HG GLU 8 HG2 GLU 8 -3.027 6.341 6.341 76 H GLN 9 HN GLN 9 -2.646 6.125 6.125 77 HA GLN 9 HA GLN 9 -0.326 7.794 7.794 78 1HB GLN 9 HB1 GLN 9 -2.911 7.623 7.623 79 2HB GLN 9 HB2 GLN 9 -1.690 8.874 8.874 80 1HG GLN 9 HG1 GLN 9 -2.666 8.384 8.384 81 2HG GLN 9 HG2 GLN 9 -3.736 9.240 9.240 82 1HE2 GLN 9 HE22 GLN 9 -1.418 12.023 12.023 83 2HE2 GLN 9 HE21 GLN 9 -2.482 11.080 11.080 84 H GLU 10 HN GLU 10 -1.876 5.340 5.340 85 HA GLU 10 HA GLU 10 -0.118 5.632 5.632 86 1HB GLU 10 HB1 GLU 10 -1.847 3.382 3.382 87 2HB GLU 10 HB2 GLU 10 -0.797 3.152 3.152 88 1HG GLU 10 HG1 GLU 10 -1.861 5.264 5.264 89 2HG GLU 10 HG2 GLU 10 -3.055 5.143 5.143 90 H LEU 11 HN LEU 11 -0.061 3.151 3.151 91 HA LEU 11 HA LEU 11 2.428 2.014 2.014 92 1HB LEU 11 HB1 LEU 11 1.361 2.276 2.276 93 2HB LEU 11 HB2 LEU 11 2.467 1.045 1.045 94 HG LEU 11 HG LEU 11 0.063 1.155 1.155 95 1HD1 LEU 11 HD11 LEU 11 -0.437 1.750 1.750 96 2HD1 LEU 11 HD12 LEU 11 -0.739 0.016 0.016 97 3HD1 LEU 11 HD13 LEU 11 -1.610 1.136 1.136 98 1HD2 LEU 11 HD23 LEU 11 1.891 -0.741 -0.741 99 2HD2 LEU 11 HD21 LEU 11 0.835 -0.957 -0.957 100 3HD2 LEU 11 HD22 LEU 11 0.221 -1.262 -1.262 101 H GLN 12 HN GLN 12 1.679 4.866 4.866 102 HA GLN 12 HA GLN 12 4.344 5.244 5.244 103 1HB GLN 12 HB1 GLN 12 1.849 6.846 6.846 104 2HB GLN 12 HB2 GLN 12 3.349 7.763 7.763 105 1HG GLN 12 HG1 GLN 12 3.780 5.836 5.836 106 2HG GLN 12 HG2 GLN 12 2.024 5.969 5.969 107 1HE2 GLN 12 HE22 GLN 12 4.368 9.010 9.010 108 2HE2 GLN 12 HE21 GLN 12 5.057 7.669 7.669 109 H ALA 13 HN ALA 13 2.737 6.154 6.154 110 HA ALA 13 HA ALA 13 4.636 8.083 8.083 111 1HB ALA 13 HB1 ALA 13 2.355 7.558 7.558 112 2HB ALA 13 HB2 ALA 13 3.107 6.152 6.152 113 3HB ALA 13 HB3 ALA 13 3.662 7.775 7.775 114 H LEU 14 HN LEU 14 4.620 4.557 4.557 115 HA LEU 14 HA LEU 14 6.856 4.298 4.298 116 1HB LEU 14 HB1 LEU 14 5.426 2.475 2.475 117 2HB LEU 14 HB2 LEU 14 6.982 1.972 1.972 118 HG LEU 14 HG LEU 14 5.307 3.080 3.080 119 1HD1 LEU 14 HD12 LEU 14 3.965 1.438 1.438 120 2HD1 LEU 14 HD13 LEU 14 3.954 0.661 0.661 121 3HD1 LEU 14 HD11 LEU 14 3.284 2.281 2.281 122 1HD2 LEU 14 HD21 LEU 14 6.582 0.395 0.395 123 2HD2 LEU 14 HD22 LEU 14 7.165 1.650 1.650 124 3HD2 LEU 14 HD23 LEU 14 5.713 0.735 0.735 125 H GLU 15 HN GLU 15 6.561 5.068 5.068 126 HA GLU 15 HA GLU 15 9.447 4.487 4.487 127 1HB GLU 15 HB1 GLU 15 7.603 3.759 3.759 128 2HB GLU 15 HB2 GLU 15 7.475 5.468 5.468 129 1HG GLU 15 HG1 GLU 15 10.223 4.954 4.954 130 2HG GLU 15 HG2 GLU 15 9.508 3.522 3.522 131 H ALA 16 HN ALA 16 7.311 7.039 7.039 132 HA ALA 16 HA ALA 16 8.767 9.176 9.176 133 1HB ALA 16 HB1 ALA 16 6.666 9.065 9.065 134 2HB ALA 16 HB2 ALA 16 7.457 10.585 10.585 135 3HB ALA 16 HB3 ALA 16 6.530 9.711 9.711 136 H ARG 17 HN ARG 17 9.413 7.246 7.246 137 HA ARG 17 HA ARG 17 11.542 9.156 9.156 138 1HB ARG 17 HB1 ARG 17 9.264 8.242 8.242 139 2HB ARG 17 HB2 ARG 17 10.818 7.923 7.923 140 1HG ARG 17 HG1 ARG 17 10.410 10.603 10.603 141 2HG ARG 17 HG2 ARG 17 9.586 10.279 10.279 142 1HD ARG 17 HD1 ARG 17 11.594 9.991 9.991 143 2HD ARG 17 HD2 ARG 17 12.503 9.610 9.610 144 HE ARG 17 HE ARG 17 12.679 11.956 11.956 145 1HH1 ARG 17 HH21 ARG 17 10.058 11.539 11.539 146 2HH1 ARG 17 HH22 ARG 17 10.317 13.011 13.011 147 1HH2 ARG 17 HH11 ARG 17 13.322 13.729 13.729 148 2HH2 ARG 17 HH12 ARG 17 12.166 14.251 14.251 149 H GLY 18 HN GLY 18 11.913 6.950 6.950 150 1HA GLY 18 HA1 GLY 18 13.832 5.414 5.414 151 2HA GLY 18 HA2 GLY 18 12.461 4.450 4.450 152 H THR 19 HN THR 19 15.102 3.949 3.949 153 HA THR 19 HA THR 19 14.855 4.715 4.715 154 HB THR 19 HB THR 19 16.728 5.934 5.934 155 HG1 THR 19 HG1 THR 19 16.729 4.845 4.845 156 1HG2 THR 19 HG21 THR 19 17.083 3.759 3.759 157 2HG2 THR 19 HG22 THR 19 18.235 3.367 3.367 158 3HG2 THR 19 HG23 THR 19 18.415 4.859 4.859 159 H ASP 20 HN ASP 20 13.786 2.358 2.358 160 HA ASP 20 HA ASP 20 15.238 0.348 0.348 161 1HB ASP 20 HB1 ASP 20 15.070 -1.212 -1.212 162 2HB ASP 20 HB2 ASP 20 16.445 -0.120 -0.120 163 H SER 21 HN SER 21 13.068 0.754 0.754 164 HA SER 21 HA SER 21 11.271 -1.383 -1.383 165 1HB SER 21 HB1 SER 21 10.901 0.399 0.399 166 2HB SER 21 HB2 SER 21 9.894 1.163 1.163 167 HG SER 21 HG SER 21 8.495 -0.223 -0.223 168 H ASN 22 HN ASN 22 12.560 0.004 0.004 169 HA ASN 22 HA ASN 22 10.224 1.151 1.151 170 1HB ASN 22 HB1 ASN 22 13.206 1.325 1.325 171 2HB ASN 22 HB2 ASN 22 12.104 1.701 1.701 172 1HD2 ASN 22 HD22 ASN 22 11.350 4.889 4.889 173 2HD2 ASN 22 HD21 ASN 22 11.314 3.819 3.819 174 H ALA 23 HN ALA 23 10.847 -1.771 -1.771 175 HA ALA 23 HA ALA 23 10.750 -2.662 -2.662 176 1HB ALA 23 HB3 ALA 23 12.460 -3.555 -3.555 177 2HB ALA 23 HB1 ALA 23 11.723 -4.851 -4.851 178 3HB ALA 23 HB2 ALA 23 12.743 -3.652 -3.652 179 H GLU 24 HN GLU 24 9.879 -3.440 -3.440 180 HA GLU 24 HA GLU 24 7.995 -5.495 -5.495 181 1HB GLU 24 HB1 GLU 24 8.331 -3.900 -3.900 182 2HB GLU 24 HB2 GLU 24 7.243 -5.278 -5.278 183 1HG GLU 24 HG1 GLU 24 9.576 -6.317 -6.317 184 2HG GLU 24 HG2 GLU 24 10.188 -5.214 -5.214 185 H LEU 25 HN LEU 25 7.884 -2.214 -2.214 186 HA LEU 25 HA LEU 25 5.363 -1.341 -1.341 187 1HB LEU 25 HB1 LEU 25 6.956 -0.771 -0.771 188 2HB LEU 25 HB2 LEU 25 5.393 -0.003 -0.003 189 HG LEU 25 HG LEU 25 7.598 0.045 0.045 190 1HD1 LEU 25 HD12 LEU 25 8.205 1.063 1.063 191 2HD1 LEU 25 HD13 LEU 25 7.022 2.307 2.307 192 3HD1 LEU 25 HD11 LEU 25 8.434 2.067 2.067 193 1HD2 LEU 25 HD23 LEU 25 5.040 0.607 0.607 194 2HD2 LEU 25 HD21 LEU 25 6.280 1.643 1.643 195 3HD2 LEU 25 HD22 LEU 25 5.474 2.125 2.125 196 H ARG 26 HN ARG 26 6.119 -3.737 -3.737 197 HA ARG 26 HA ARG 26 3.396 -3.650 -3.650 198 1HB ARG 26 HB1 ARG 26 5.809 -5.384 -5.384 199 2HB ARG 26 HB2 ARG 26 4.249 -5.598 -5.598 200 1HG ARG 26 HG1 ARG 26 5.736 -2.961 -2.961 201 2HG ARG 26 HG2 ARG 26 5.921 -4.153 -4.153 202 1HD ARG 26 HD1 ARG 26 4.057 -3.350 -3.350 203 2HD ARG 26 HD2 ARG 26 3.130 -3.825 -3.825 204 HE ARG 26 HE ARG 26 2.926 -1.514 -1.514 205 1HH1 ARG 26 HH11 ARG 26 5.619 -2.035 -2.035 206 2HH1 ARG 26 HH12 ARG 26 6.401 -0.542 -0.542 207 1HH2 ARG 26 HH21 ARG 26 4.100 0.315 0.315 208 2HH2 ARG 26 HH22 ARG 26 5.540 0.790 0.790 209 H ALA 27 HN ALA 27 5.352 -5.637 -5.637 210 HA ALA 27 HA ALA 27 3.426 -7.781 -7.781 211 1HB ALA 27 HB3 ALA 27 5.788 -6.987 -6.987 212 2HB ALA 27 HB1 ALA 27 4.792 -8.399 -8.399 213 3HB ALA 27 HB2 ALA 27 5.696 -8.308 -8.308 214 H MET 28 HN MET 28 3.672 -4.654 -4.654 215 HA MET 28 HA MET 28 2.268 -5.208 -5.208 216 1HB MET 28 HB1 MET 28 2.077 -2.846 -2.846 217 2HB MET 28 HB2 MET 28 3.608 -3.103 -3.103 218 1HG MET 28 HG1 MET 28 2.432 -2.712 -2.712 219 2HG MET 28 HG2 MET 28 0.959 -2.348 -2.348 220 1HE MET 28 HE3 MET 28 1.718 -0.429 -0.429 221 2HE MET 28 HE1 MET 28 0.548 0.106 0.106 222 3HE MET 28 HE2 MET 28 1.894 1.149 1.149 223 H GLU 29 HN GLU 29 1.224 -4.655 -4.655 224 HA GLU 29 HA GLU 29 -1.481 -3.932 -3.932 225 1HB GLU 29 HB1 GLU 29 -0.010 -5.273 -5.273 226 2HB GLU 29 HB2 GLU 29 -1.774 -5.300 -5.300 227 1HG GLU 29 HG1 GLU 29 -1.810 -2.840 -2.840 228 2HG GLU 29 HG2 GLU 29 -0.046 -2.816 -2.816 229 H ALA 30 HN ALA 30 0.067 -7.129 -7.129 230 HA ALA 30 HA ALA 30 -2.227 -8.753 -8.753 231 1HB ALA 30 HB1 ALA 30 0.282 -9.402 -9.402 232 2HB ALA 30 HB2 ALA 30 0.194 -9.353 -9.353 233 3HB ALA 30 HB3 ALA 30 -0.823 -10.476 -10.476 234 H LYS 31 HN LYS 31 -0.407 -7.531 -7.531 235 HA LYS 31 HA LYS 31 -2.218 -8.491 -8.491 236 1HB LYS 31 HB1 LYS 31 -0.084 -6.425 -6.425 237 2HB LYS 31 HB2 LYS 31 -1.252 -6.281 -6.281 238 1HG LYS 31 HG1 LYS 31 0.094 -7.787 -7.787 239 2HG LYS 31 HG2 LYS 31 -0.729 -8.970 -8.970 240 1HD LYS 31 HD1 LYS 31 1.433 -9.471 -9.471 241 2HD LYS 31 HD2 LYS 31 1.160 -8.152 -8.152 242 1HE LYS 31 HE1 LYS 31 2.014 -7.227 -7.227 243 2HE LYS 31 HE2 LYS 31 3.205 -8.263 -8.263 244 1HZ LYS 31 HZ3 LYS 31 2.664 -6.785 -6.785 245 2HZ LYS 31 HZ1 LYS 31 2.123 -5.677 -5.677 246 3HZ LYS 31 HZ2 LYS 31 3.733 -6.219 -6.219 247 H LEU 32 HN LEU 32 -2.230 -5.496 -5.496 248 HA LEU 32 HA LEU 32 -4.217 -4.069 -4.069 249 1HB LEU 32 HB1 LEU 32 -2.985 -3.081 -3.081 250 2HB LEU 32 HB2 LEU 32 -3.734 -4.216 -4.216 251 HG LEU 32 HG LEU 32 -5.919 -3.116 -3.116 252 1HD1 LEU 32 HD12 LEU 32 -3.985 -1.465 -1.465 253 2HD1 LEU 32 HD13 LEU 32 -4.301 -0.712 -0.712 254 3HD1 LEU 32 HD11 LEU 32 -5.604 -0.882 -0.882 255 1HD2 LEU 32 HD23 LEU 32 -5.375 -3.521 -3.521 256 2HD2 LEU 32 HD21 LEU 32 -6.382 -2.122 -2.122 257 3HD2 LEU 32 HD22 LEU 32 -4.669 -1.905 -1.905 258 H LYS 33 HN LYS 33 -4.656 -6.427 -6.427 259 HA LYS 33 HA LYS 33 -7.505 -6.321 -6.321 260 1HB LYS 33 HB1 LYS 33 -5.667 -7.530 -7.530 261 2HB LYS 33 HB2 LYS 33 -6.235 -8.918 -8.918 262 1HG LYS 33 HG1 LYS 33 -8.538 -8.457 -8.457 263 2HG LYS 33 HG2 LYS 33 -8.056 -6.961 -6.961 264 1HD LYS 33 HD1 LYS 33 -6.881 -9.618 -9.618 265 2HD LYS 33 HD2 LYS 33 -8.415 -9.055 -9.055 266 1HE LYS 33 HE1 LYS 33 -7.131 -7.982 -7.982 267 2HE LYS 33 HE2 LYS 33 -6.818 -6.823 -6.823 268 1HZ LYS 33 HZ3 LYS 33 -5.114 -8.983 -8.983 269 2HZ LYS 33 HZ1 LYS 33 -5.019 -8.588 -8.588 270 3HZ LYS 33 HZ2 LYS 33 -4.700 -7.404 -7.404 271 H ALA 34 HN ALA 34 -5.235 -7.948 -7.948 272 HA ALA 34 HA ALA 34 -7.177 -9.843 -9.843 273 1HB ALA 34 HB2 ALA 34 -4.468 -8.928 -8.928 274 2HB ALA 34 HB3 ALA 34 -5.423 -10.204 -10.204 275 3HB ALA 34 HB1 ALA 34 -4.822 -10.410 -10.410 276 H GLU 35 HN GLU 35 -6.160 -6.574 -6.574 277 HA GLU 35 HA GLU 35 -7.378 -6.537 -6.537 278 1HB GLU 35 HB1 GLU 35 -5.495 -5.013 -5.013 279 2HB GLU 35 HB2 GLU 35 -6.755 -4.121 -4.121 280 1HG GLU 35 HG1 GLU 35 -7.810 -4.409 -4.409 281 2HG GLU 35 HG2 GLU 35 -6.094 -4.150 -4.150 282 H ILE 36 HN ILE 36 -8.370 -5.558 -5.558 283 HA ILE 36 HA ILE 36 -10.689 -4.110 -4.110 284 HB ILE 36 HB ILE 36 -10.300 -6.187 -6.187 285 1HG1 ILE 36 HG11 ILE 36 -9.988 -3.169 -3.169 286 2HG1 ILE 36 HG12 ILE 36 -8.640 -4.295 -4.295 287 1HG2 ILE 36 HG21 ILE 36 -12.444 -4.169 -4.169 288 2HG2 ILE 36 HG22 ILE 36 -12.021 -4.508 -4.508 289 3HG2 ILE 36 HG23 ILE 36 -12.596 -5.807 -5.807 290 1HD1 ILE 36 HD11 ILE 36 -9.698 -5.409 -5.409 291 2HD1 ILE 36 HD12 ILE 36 -10.457 -3.831 -3.831 292 3HD1 ILE 36 HD13 ILE 36 -8.699 -3.965 -3.965 293 H GLN 37 HN GLN 37 -10.195 -7.601 -7.601 294 HA GLN 37 HA GLN 37 -12.840 -8.501 -8.501 295 1HB GLN 37 HB1 GLN 37 -10.401 -9.680 -9.680 296 2HB GLN 37 HB2 GLN 37 -10.937 -9.668 -9.668 297 1HG GLN 37 HG1 GLN 37 -12.451 -11.298 -11.298 298 2HG GLN 37 HG2 GLN 37 -13.082 -10.458 -10.458 299 1HE2 GLN 37 HE22 GLN 37 -10.468 -12.027 -12.027 300 2HE2 GLN 37 HE21 GLN 37 -10.986 -10.447 -10.447 301 H LYS 38 HN LYS 38 -10.718 -7.684 -7.684 302 HA LYS 38 HA LYS 38 -12.668 -7.762 -7.762 303 1HB LYS 38 HB1 LYS 38 -10.179 -7.359 -7.359 304 2HB LYS 38 HB2 LYS 38 -10.476 -5.676 -5.676 305 1HG LYS 38 HG1 LYS 38 -11.346 -5.207 -5.207 306 2HG LYS 38 HG2 LYS 38 -12.341 -6.663 -6.663 307 1HD LYS 38 HD1 LYS 38 -10.232 -7.971 -7.971 308 2HD LYS 38 HD2 LYS 38 -9.423 -6.423 -6.423 309 1HE LYS 38 HE1 LYS 38 -11.798 -6.209 -6.209 310 2HE LYS 38 HE2 LYS 38 -11.246 -7.856 -7.856 311 1HZ LYS 38 HZ3 LYS 38 -8.984 -6.317 -6.317 312 2HZ LYS 38 HZ1 LYS 38 -10.159 -5.389 -5.389 313 3HZ LYS 38 HZ2 LYS 38 -9.833 -6.973 -6.973 314 1HN NH2 39 1HN NH2 39 -12.466 -4.531 -4.531 315 2HN NH2 39 2HN NH2 39 -12.221 -3.986 -3.986 Start of MODEL 22 1 1H2 SIN 0 1H2 SIN 0 13.202 5.301 5.301 2 2H2 SIN 0 2H2 SIN 0 13.103 6.168 6.168 3 1H3 SIN 0 1H3 SIN 0 12.928 8.144 8.144 4 2H3 SIN 0 2H3 SIN 0 14.380 7.817 7.817 5 H ASP 1 HN ASP 1 12.885 8.984 8.984 6 HA ASP 1 HA ASP 1 11.301 6.980 6.980 7 1HB ASP 1 HB1 ASP 1 11.373 8.525 8.525 8 2HB ASP 1 HB2 ASP 1 12.986 8.433 8.433 9 H TRP 2 HN TRP 2 10.801 10.080 10.080 10 HA TRP 2 HA TRP 2 8.214 10.687 10.687 11 1HB TRP 2 HB1 TRP 2 7.951 11.949 11.949 12 2HB TRP 2 HB2 TRP 2 9.655 12.051 12.051 13 HD1 TRP 2 HD1 TRP 2 11.309 10.303 10.303 14 HE1 TRP 2 HE1 TRP 2 11.234 9.369 9.369 15 HE3 TRP 2 HE3 TRP 2 6.446 11.275 11.275 16 HZ2 TRP 2 HZ2 TRP 2 9.327 9.070 9.070 17 HZ3 TRP 2 HZ3 TRP 2 5.514 10.660 10.660 18 HH2 TRP 2 HH2 TRP 2 6.950 9.558 9.558 19 H LEU 3 HN LEU 3 9.282 8.294 8.294 20 HA LEU 3 HA LEU 3 6.834 7.700 7.700 21 1HB LEU 3 HB1 LEU 3 9.290 6.087 6.087 22 2HB LEU 3 HB2 LEU 3 7.873 5.287 5.287 23 HG LEU 3 HG LEU 3 8.172 7.642 7.642 24 1HD1 LEU 3 HD12 LEU 3 10.496 7.687 7.687 25 2HD1 LEU 3 HD13 LEU 3 10.838 6.225 6.225 26 3HD1 LEU 3 HD11 LEU 3 10.452 7.728 7.728 27 1HD2 LEU 3 HD21 LEU 3 8.592 4.711 4.711 28 2HD2 LEU 3 HD22 LEU 3 7.469 5.801 5.801 29 3HD2 LEU 3 HD23 LEU 3 9.174 5.794 5.794 30 H LYS 4 HN LYS 4 8.110 6.532 6.532 31 HA LYS 4 HA LYS 4 6.190 4.560 4.560 32 1HB LYS 4 HB1 LYS 4 6.767 4.813 4.813 33 2HB LYS 4 HB2 LYS 4 8.218 5.297 5.297 34 1HG LYS 4 HG1 LYS 4 7.188 7.698 7.698 35 2HG LYS 4 HG2 LYS 4 6.205 7.025 7.025 36 1HD LYS 4 HD1 LYS 4 8.391 6.190 6.190 37 2HD LYS 4 HD2 LYS 4 9.222 7.216 7.216 38 1HE LYS 4 HE1 LYS 4 7.101 8.707 8.707 39 2HE LYS 4 HE2 LYS 4 8.140 7.986 7.986 40 1HZ LYS 4 HZ3 LYS 4 10.062 8.922 8.922 41 2HZ LYS 4 HZ1 LYS 4 9.060 9.620 9.620 42 3HZ LYS 4 HZ2 LYS 4 8.966 10.145 10.145 43 H ALA 5 HN ALA 5 5.893 8.072 8.072 44 HA ALA 5 HA ALA 5 3.250 7.949 7.949 45 1HB ALA 5 HB1 ALA 5 4.877 10.192 10.192 46 2HB ALA 5 HB2 ALA 5 3.251 10.434 10.434 47 3HB ALA 5 HB3 ALA 5 4.548 9.898 9.898 48 H ARG 6 HN ARG 6 4.543 8.277 8.277 49 HA ARG 6 HA ARG 6 1.857 8.737 8.737 50 1HB ARG 6 HB1 ARG 6 2.925 9.090 9.090 51 2HB ARG 6 HB2 ARG 6 3.955 9.860 9.860 52 1HG ARG 6 HG1 ARG 6 5.625 8.638 8.638 53 2HG ARG 6 HG2 ARG 6 4.937 7.288 7.288 54 1HD ARG 6 HD1 ARG 6 5.156 6.601 6.601 55 2HD ARG 6 HD2 ARG 6 3.440 6.841 6.841 56 HE ARG 6 HE ARG 6 4.341 9.297 9.297 57 1HH1 ARG 6 HH11 ARG 6 5.686 6.562 6.562 58 2HH1 ARG 6 HH12 ARG 6 4.971 6.690 6.690 59 1HH2 ARG 6 HH21 ARG 6 2.800 9.238 9.238 60 2HH2 ARG 6 HH22 ARG 6 3.338 8.203 8.203 61 H VAL 7 HN VAL 7 3.451 6.050 6.050 62 HA VAL 7 HA VAL 7 2.640 4.301 4.301 63 HB VAL 7 HB VAL 7 3.961 3.684 3.684 64 1HG1 VAL 7 HG11 VAL 7 3.196 1.951 1.951 65 2HG1 VAL 7 HG12 VAL 7 4.442 1.473 1.473 66 3HG1 VAL 7 HG13 VAL 7 2.782 1.718 1.718 67 1HG2 VAL 7 HG21 VAL 7 5.033 4.881 4.881 68 2HG2 VAL 7 HG22 VAL 7 5.955 3.973 3.973 69 3HG2 VAL 7 HG23 VAL 7 5.392 3.176 3.176 70 H GLU 8 HN GLU 8 2.137 4.135 4.135 71 HA GLU 8 HA GLU 8 -0.041 2.390 2.390 72 1HB GLU 8 HB1 GLU 8 -0.751 3.636 3.636 73 2HB GLU 8 HB2 GLU 8 0.895 3.004 3.004 74 1HG GLU 8 HG1 GLU 8 1.817 5.160 5.160 75 2HG GLU 8 HG2 GLU 8 0.235 5.829 5.829 76 H GLN 9 HN GLN 9 -0.043 5.883 5.883 77 HA GLN 9 HA GLN 9 -2.835 6.325 6.325 78 1HB GLN 9 HB1 GLN 9 -1.139 8.130 8.130 79 2HB GLN 9 HB2 GLN 9 -0.808 7.607 7.607 80 1HG GLN 9 HG1 GLN 9 -2.665 8.632 8.632 81 2HG GLN 9 HG2 GLN 9 -3.665 8.014 8.014 82 1HE2 GLN 9 HE22 GLN 9 -1.524 11.386 11.386 83 2HE2 GLN 9 HE21 GLN 9 -0.736 10.091 10.091 84 H GLU 10 HN GLU 10 -0.774 5.409 5.409 85 HA GLU 10 HA GLU 10 -2.862 5.225 5.225 86 1HB GLU 10 HB1 GLU 10 -0.070 4.407 4.407 87 2HB GLU 10 HB2 GLU 10 -1.031 3.244 3.244 88 1HG GLU 10 HG1 GLU 10 -1.235 6.209 6.209 89 2HG GLU 10 HG2 GLU 10 0.006 5.224 5.224 90 H LEU 11 HN LEU 11 -1.434 2.661 2.661 91 HA LEU 11 HA LEU 11 -3.478 0.763 0.763 92 1HB LEU 11 HB1 LEU 11 -1.495 0.415 0.415 93 2HB LEU 11 HB2 LEU 11 -2.308 -0.847 -0.847 94 HG LEU 11 HG LEU 11 -0.877 0.981 0.981 95 1HD1 LEU 11 HD12 LEU 11 0.453 0.934 0.934 96 2HD1 LEU 11 HD13 LEU 11 0.970 -0.647 -0.647 97 3HD1 LEU 11 HD11 LEU 11 1.310 0.800 0.800 98 1HD2 LEU 11 HD21 LEU 11 -1.681 -1.661 -1.661 99 2HD2 LEU 11 HD22 LEU 11 -0.577 -0.961 -0.961 100 3HD2 LEU 11 HD23 LEU 11 0.062 -1.793 -1.793 101 H GLN 12 HN GLN 12 -3.730 3.326 3.326 102 HA GLN 12 HA GLN 12 -4.951 2.111 2.111 103 1HB GLN 12 HB1 GLN 12 -4.228 4.776 4.776 104 2HB GLN 12 HB2 GLN 12 -5.859 4.764 4.764 105 1HG GLN 12 HG1 GLN 12 -4.726 3.299 3.299 106 2HG GLN 12 HG2 GLN 12 -3.250 4.081 4.081 107 1HE2 GLN 12 HE22 GLN 12 -5.682 6.126 6.126 108 2HE2 GLN 12 HE21 GLN 12 -5.748 4.442 4.442 109 H ALA 13 HN ALA 13 -6.229 3.923 3.923 110 HA ALA 13 HA ALA 13 -8.974 3.650 3.650 111 1HB ALA 13 HB2 ALA 13 -7.713 4.942 4.942 112 2HB ALA 13 HB3 ALA 13 -8.038 3.470 3.470 113 3HB ALA 13 HB1 ALA 13 -9.374 4.401 4.401 114 H LEU 14 HN LEU 14 -6.683 1.322 1.322 115 HA LEU 14 HA LEU 14 -8.408 -0.530 -0.530 116 1HB LEU 14 HB1 LEU 14 -5.718 -0.526 -0.526 117 2HB LEU 14 HB2 LEU 14 -6.523 -2.052 -2.052 118 HG LEU 14 HG LEU 14 -7.115 -2.331 -2.331 119 1HD1 LEU 14 HD11 LEU 14 -7.313 0.141 0.141 120 2HD1 LEU 14 HD12 LEU 14 -5.551 0.222 0.222 121 3HD1 LEU 14 HD13 LEU 14 -6.413 -0.738 -0.738 122 1HD2 LEU 14 HD21 LEU 14 -4.696 -2.780 -2.780 123 2HD2 LEU 14 HD22 LEU 14 -5.017 -3.041 -3.041 124 3HD2 LEU 14 HD23 LEU 14 -4.229 -1.557 -1.557 125 H GLU 15 HN GLU 15 -7.469 -0.333 -0.333 126 HA GLU 15 HA GLU 15 -9.439 -2.413 -2.413 127 1HB GLU 15 HB1 GLU 15 -7.694 -0.693 -0.693 128 2HB GLU 15 HB2 GLU 15 -8.632 -2.096 -2.096 129 1HG GLU 15 HG1 GLU 15 -6.559 -3.084 -3.084 130 2HG GLU 15 HG2 GLU 15 -7.281 -3.291 -3.291 131 H ALA 16 HN ALA 16 -9.508 0.912 0.912 132 HA ALA 16 HA ALA 16 -11.348 1.716 1.716 133 1HB ALA 16 HB2 ALA 16 -9.993 3.330 3.330 134 2HB ALA 16 HB3 ALA 16 -10.918 2.912 2.912 135 3HB ALA 16 HB1 ALA 16 -11.715 3.703 3.703 136 H ARG 17 HN ARG 17 -11.827 0.807 0.807 137 HA ARG 17 HA ARG 17 -14.740 0.548 0.548 138 1HB ARG 17 HB1 ARG 17 -13.366 0.453 0.453 139 2HB ARG 17 HB2 ARG 17 -15.088 0.668 0.668 140 1HG ARG 17 HG1 ARG 17 -14.840 2.889 2.889 141 2HG ARG 17 HG2 ARG 17 -13.387 2.635 2.635 142 1HD ARG 17 HD1 ARG 17 -12.200 2.166 2.166 143 2HD ARG 17 HD2 ARG 17 -13.621 2.885 2.885 144 HE ARG 17 HE ARG 17 -12.548 4.591 4.591 145 1HH1 ARG 17 HH21 ARG 17 -10.392 3.641 3.641 146 2HH1 ARG 17 HH22 ARG 17 -10.385 5.023 5.023 147 1HH2 ARG 17 HH11 ARG 17 -13.318 6.345 6.345 148 2HH2 ARG 17 HH12 ARG 17 -12.040 6.552 6.552 149 H GLY 18 HN GLY 18 -13.354 -1.460 -1.460 150 1HA GLY 18 HA1 GLY 18 -14.429 -3.815 -3.815 151 2HA GLY 18 HA2 GLY 18 -12.699 -3.730 -3.730 152 H THR 19 HN THR 19 -15.048 -4.612 -4.612 153 HA THR 19 HA THR 19 -13.181 -4.488 -4.488 154 HB THR 19 HB THR 19 -15.081 -5.421 -5.421 155 HG1 THR 19 HG1 THR 19 -15.818 -6.505 -6.505 156 1HG2 THR 19 HG22 THR 19 -15.405 -3.011 -3.011 157 2HG2 THR 19 HG23 THR 19 -16.765 -3.519 -3.519 158 3HG2 THR 19 HG21 THR 19 -15.223 -3.108 -3.108 159 H ASP 20 HN ASP 20 -12.721 -6.252 -6.252 160 HA ASP 20 HA ASP 20 -12.807 -8.913 -8.913 161 1HB ASP 20 HB1 ASP 20 -12.408 -8.207 -8.207 162 2HB ASP 20 HB2 ASP 20 -12.408 -9.845 -9.845 163 H SER 21 HN SER 21 -10.895 -7.341 -7.341 164 HA SER 21 HA SER 21 -8.473 -8.751 -8.751 165 1HB SER 21 HB1 SER 21 -8.897 -6.923 -6.923 166 2HB SER 21 HB2 SER 21 -7.986 -5.956 -5.956 167 HG SER 21 HG SER 21 -6.438 -6.945 -6.945 168 H ASN 22 HN ASN 22 -10.106 -7.818 -7.818 169 HA ASN 22 HA ASN 22 -8.525 -5.692 -5.692 170 1HB ASN 22 HB1 ASN 22 -10.148 -5.841 -5.841 171 2HB ASN 22 HB2 ASN 22 -11.017 -5.857 -5.857 172 1HD2 ASN 22 HD22 ASN 22 -12.404 -8.645 -8.645 173 2HD2 ASN 22 HD21 ASN 22 -12.375 -6.951 -6.951 174 H ALA 23 HN ALA 23 -7.666 -8.600 -8.600 175 HA ALA 23 HA ALA 23 -6.583 -9.159 -9.159 176 1HB ALA 23 HB2 ALA 23 -7.766 -10.967 -10.967 177 2HB ALA 23 HB3 ALA 23 -6.431 -11.587 -11.587 178 3HB ALA 23 HB1 ALA 23 -7.907 -11.029 -11.029 179 H GLU 24 HN GLU 24 -5.991 -9.430 -9.430 180 HA GLU 24 HA GLU 24 -3.192 -10.093 -10.093 181 1HB GLU 24 HB1 GLU 24 -4.846 -9.320 -9.320 182 2HB GLU 24 HB2 GLU 24 -3.111 -9.625 -9.625 183 1HG GLU 24 HG1 GLU 24 -5.246 -11.561 -11.561 184 2HG GLU 24 HG2 GLU 24 -4.284 -11.685 -11.685 185 H LEU 25 HN LEU 25 -4.794 -7.296 -7.296 186 HA LEU 25 HA LEU 25 -3.416 -5.243 -5.243 187 1HB LEU 25 HB1 LEU 25 -4.638 -5.482 -5.482 188 2HB LEU 25 HB2 LEU 25 -3.695 -4.043 -4.043 189 HG LEU 25 HG LEU 25 -5.843 -5.041 -5.041 190 1HD1 LEU 25 HD12 LEU 25 -6.761 -4.713 -4.713 191 2HD1 LEU 25 HD13 LEU 25 -6.268 -3.025 -3.025 192 3HD1 LEU 25 HD11 LEU 25 -7.479 -3.673 -3.673 193 1HD2 LEU 25 HD22 LEU 25 -3.952 -2.942 -2.942 194 2HD2 LEU 25 HD23 LEU 25 -5.286 -3.181 -3.181 195 3HD2 LEU 25 HD21 LEU 25 -5.514 -2.181 -2.181 196 H ARG 26 HN ARG 26 -2.363 -7.249 -7.249 197 HA ARG 26 HA ARG 26 0.032 -5.720 -5.720 198 1HB ARG 26 HB1 ARG 26 -1.109 -8.329 -8.329 199 2HB ARG 26 HB2 ARG 26 0.649 -8.203 -8.203 200 1HG ARG 26 HG1 ARG 26 -0.205 -7.466 -7.466 201 2HG ARG 26 HG2 ARG 26 0.333 -6.027 -6.027 202 1HD ARG 26 HD1 ARG 26 -2.246 -6.194 -6.194 203 2HD ARG 26 HD2 ARG 26 -2.404 -6.866 -6.866 204 HE ARG 26 HE ARG 26 -0.907 -4.574 -4.574 205 1HH1 ARG 26 HH21 ARG 26 -4.097 -5.526 -5.526 206 2HH1 ARG 26 HH22 ARG 26 -4.729 -3.915 -3.915 207 1HH2 ARG 26 HH11 ARG 26 -1.621 -2.397 -2.397 208 2HH2 ARG 26 HH12 ARG 26 -3.327 -2.145 -2.145 209 H ALA 27 HN ALA 27 -0.658 -8.615 -8.615 210 HA ALA 27 HA ALA 27 2.014 -9.173 -9.173 211 1HB ALA 27 HB3 ALA 27 -0.425 -10.307 -10.307 212 2HB ALA 27 HB1 ALA 27 -0.040 -9.590 -9.590 213 3HB ALA 27 HB2 ALA 27 1.067 -10.750 -10.750 214 H MET 28 HN MET 28 -0.283 -6.771 -6.771 215 HA MET 28 HA MET 28 1.014 -6.086 -6.086 216 1HB MET 28 HB1 MET 28 -1.279 -5.320 -5.320 217 2HB MET 28 HB2 MET 28 -0.512 -4.221 -4.221 218 1HG MET 28 HG1 MET 28 -1.065 -3.089 -3.089 219 2HG MET 28 HG2 MET 28 0.672 -3.101 -3.101 220 1HE MET 28 HE1 MET 28 -1.284 -2.811 -2.811 221 2HE MET 28 HE2 MET 28 0.429 -2.408 -2.408 222 3HE MET 28 HE3 MET 28 -0.271 -3.526 -3.526 223 H GLU 29 HN GLU 29 1.644 -5.206 -5.206 224 HA GLU 29 HA GLU 29 3.400 -3.002 -3.002 225 1HB GLU 29 HB1 GLU 29 2.388 -3.686 -3.686 226 2HB GLU 29 HB2 GLU 29 3.642 -4.924 -4.924 227 1HG GLU 29 HG1 GLU 29 4.667 -3.145 -3.145 228 2HG GLU 29 HG2 GLU 29 5.255 -2.911 -2.911 229 H ALA 30 HN ALA 30 4.019 -6.492 -6.492 230 HA ALA 30 HA ALA 30 6.834 -6.422 -6.422 231 1HB ALA 30 HB3 ALA 30 4.901 -8.394 -8.394 232 2HB ALA 30 HB1 ALA 30 5.609 -8.665 -8.665 233 3HB ALA 30 HB2 ALA 30 6.634 -8.679 -8.679 234 H LYS 31 HN LYS 31 4.519 -7.025 -7.025 235 HA LYS 31 HA LYS 31 6.468 -6.894 -6.894 236 1HB LYS 31 HB1 LYS 31 3.480 -6.510 -6.510 237 2HB LYS 31 HB2 LYS 31 4.384 -6.263 -6.263 238 1HG LYS 31 HG1 LYS 31 4.199 -8.497 -8.497 239 2HG LYS 31 HG2 LYS 31 5.389 -8.665 -8.665 240 1HD LYS 31 HD1 LYS 31 3.731 -9.049 -9.049 241 2HD LYS 31 HD2 LYS 31 2.455 -8.361 -8.361 242 1HE LYS 31 HE1 LYS 31 3.316 -10.393 -10.393 243 2HE LYS 31 HE2 LYS 31 3.603 -11.091 -11.091 244 1HZ LYS 31 HZ3 LYS 31 1.062 -9.726 -9.726 245 2HZ LYS 31 HZ1 LYS 31 1.258 -11.196 -11.196 246 3HZ LYS 31 HZ2 LYS 31 1.414 -11.144 -11.144 247 H LEU 32 HN LEU 32 4.866 -4.418 -4.418 248 HA LEU 32 HA LEU 32 5.047 -2.217 -2.217 249 1HB LEU 32 HB1 LEU 32 4.259 -2.536 -2.536 250 2HB LEU 32 HB2 LEU 32 5.780 -1.671 -1.671 251 HG LEU 32 HG LEU 32 4.868 -0.112 -0.112 252 1HD1 LEU 32 HD12 LEU 32 2.939 -1.589 -1.589 253 2HD1 LEU 32 HD13 LEU 32 2.299 -1.311 -1.311 254 3HD1 LEU 32 HD11 LEU 32 2.421 0.028 0.028 255 1HD2 LEU 32 HD23 LEU 32 4.537 -0.176 -0.176 256 2HD2 LEU 32 HD21 LEU 32 4.858 1.206 1.206 257 3HD2 LEU 32 HD22 LEU 32 3.198 0.687 0.687 258 H LYS 33 HN LYS 33 7.480 -3.401 -3.401 259 HA LYS 33 HA LYS 33 9.497 -1.513 -1.513 260 1HB LYS 33 HB1 LYS 33 9.296 -4.033 -4.033 261 2HB LYS 33 HB2 LYS 33 10.707 -4.103 -4.103 262 1HG LYS 33 HG1 LYS 33 11.793 -2.382 -2.382 263 2HG LYS 33 HG2 LYS 33 10.285 -1.644 -1.644 264 1HD LYS 33 HD1 LYS 33 10.436 -2.744 -2.744 265 2HD LYS 33 HD2 LYS 33 10.465 -4.288 -4.288 266 1HE LYS 33 HE1 LYS 33 12.906 -2.528 -2.528 267 2HE LYS 33 HE2 LYS 33 12.493 -3.854 -3.854 268 1HZ LYS 33 HZ1 LYS 33 12.311 -5.084 -5.084 269 2HZ LYS 33 HZ2 LYS 33 13.497 -3.931 -3.931 270 3HZ LYS 33 HZ3 LYS 33 13.750 -5.014 -5.014 271 H ALA 34 HN ALA 34 8.475 -4.260 -4.260 272 HA ALA 34 HA ALA 34 10.766 -4.304 -4.304 273 1HB ALA 34 HB3 ALA 34 8.109 -5.549 -5.549 274 2HB ALA 34 HB1 ALA 34 8.656 -5.221 -5.221 275 3HB ALA 34 HB2 ALA 34 9.638 -6.217 -6.217 276 H GLU 35 HN GLU 35 7.673 -2.569 -2.569 277 HA GLU 35 HA GLU 35 8.071 -1.447 -1.447 278 1HB GLU 35 HB1 GLU 35 6.319 -0.589 -0.589 279 2HB GLU 35 HB2 GLU 35 6.268 0.155 0.155 280 1HG GLU 35 HG1 GLU 35 5.955 -2.294 -2.294 281 2HG GLU 35 HG2 GLU 35 5.495 -2.641 -2.641 282 H ILE 36 HN ILE 36 8.670 -0.242 -0.242 283 HA ILE 36 HA ILE 36 9.529 2.362 2.362 284 HB ILE 36 HB ILE 36 10.368 0.578 0.578 285 1HG1 ILE 36 HG11 ILE 36 8.537 2.985 2.985 286 2HG1 ILE 36 HG12 ILE 36 7.931 1.356 1.356 287 1HG2 ILE 36 HG23 ILE 36 12.049 2.356 2.356 288 2HG2 ILE 36 HG21 ILE 36 10.774 3.564 3.564 289 3HG2 ILE 36 HG22 ILE 36 11.251 2.596 2.596 290 1HD1 ILE 36 HD13 ILE 36 9.601 1.114 1.114 291 2HD1 ILE 36 HD11 ILE 36 8.686 2.598 2.598 292 3HD1 ILE 36 HD12 ILE 36 7.838 1.077 1.077 293 H GLN 37 HN GLN 37 11.365 -0.666 -0.666 294 HA GLN 37 HA GLN 37 13.958 0.331 0.331 295 1HB GLN 37 HB1 GLN 37 13.164 -2.104 -2.104 296 2HB GLN 37 HB2 GLN 37 13.011 -2.212 -2.212 297 1HG GLN 37 HG1 GLN 37 15.509 -1.006 -1.006 298 2HG GLN 37 HG2 GLN 37 15.405 -2.295 -2.295 299 1HE2 GLN 37 HE22 GLN 37 15.919 -3.227 -3.227 300 2HE2 GLN 37 HE21 GLN 37 15.883 -1.618 -1.618 301 H LYS 38 HN LYS 38 12.037 -1.196 -1.196 302 HA LYS 38 HA LYS 38 13.552 -0.152 -0.152 303 1HB LYS 38 HB1 LYS 38 10.568 -0.702 -0.702 304 2HB LYS 38 HB2 LYS 38 11.604 -0.616 -0.616 305 1HG LYS 38 HG1 LYS 38 12.986 -2.484 -2.484 306 2HG LYS 38 HG2 LYS 38 11.635 -2.679 -2.679 307 1HD LYS 38 HD1 LYS 38 10.350 -3.695 -3.695 308 2HD LYS 38 HD2 LYS 38 10.808 -2.534 -2.534 309 1HE LYS 38 HE1 LYS 38 11.647 -4.717 -4.717 310 2HE LYS 38 HE2 LYS 38 13.022 -3.716 -3.716 311 1HZ LYS 38 HZ2 LYS 38 12.315 -4.821 -4.821 312 2HZ LYS 38 HZ3 LYS 38 11.951 -6.081 -6.081 313 3HZ LYS 38 HZ1 LYS 38 13.519 -5.438 -5.438 314 1HN NH2 39 1HN NH2 39 10.685 2.001 2.001 315 2HN NH2 39 2HN NH2 39 12.222 2.580 2.580 Start of MODEL 23 1 1H2 SIN 0 1H2 SIN 0 13.375 -3.172 -3.172 2 2H2 SIN 0 2H2 SIN 0 13.144 -1.463 -1.463 3 1H3 SIN 0 1H3 SIN 0 15.608 -1.798 -1.798 4 2H3 SIN 0 2H3 SIN 0 14.998 -3.441 -3.441 5 H ASP 1 HN ASP 1 13.542 -0.164 -0.164 6 HA ASP 1 HA ASP 1 11.333 -1.427 -1.427 7 1HB ASP 1 HB1 ASP 1 11.478 -0.171 -0.171 8 2HB ASP 1 HB2 ASP 1 12.565 -1.548 -1.548 9 H TRP 2 HN TRP 2 13.107 1.649 1.649 10 HA TRP 2 HA TRP 2 10.924 3.399 3.399 11 1HB TRP 2 HB1 TRP 2 12.295 5.032 5.032 12 2HB TRP 2 HB2 TRP 2 13.328 4.092 4.092 13 HD1 TRP 2 HD1 TRP 2 14.699 2.056 2.056 14 HE1 TRP 2 HE1 TRP 2 15.730 1.881 1.881 15 HE3 TRP 2 HE3 TRP 2 12.069 5.719 5.719 16 HZ2 TRP 2 HZ2 TRP 2 15.450 3.148 3.148 17 HZ3 TRP 2 HZ3 TRP 2 12.465 6.224 6.224 18 HH2 TRP 2 HH2 TRP 2 14.152 4.940 4.940 19 H LEU 3 HN LEU 3 11.942 1.336 1.336 20 HA LEU 3 HA LEU 3 10.582 2.649 2.649 21 1HB LEU 3 HB1 LEU 3 11.961 0.185 0.185 22 2HB LEU 3 HB2 LEU 3 10.396 -0.181 -0.181 23 HG LEU 3 HG LEU 3 11.145 2.065 2.065 24 1HD1 LEU 3 HD11 LEU 3 13.427 1.568 1.568 25 2HD1 LEU 3 HD12 LEU 3 13.667 0.481 0.481 26 3HD1 LEU 3 HD13 LEU 3 13.415 2.204 2.204 27 1HD2 LEU 3 HD22 LEU 3 11.729 -0.846 -0.846 28 2HD2 LEU 3 HD23 LEU 3 10.263 0.046 0.046 29 3HD2 LEU 3 HD21 LEU 3 11.786 0.450 0.450 30 H LYS 4 HN LYS 4 9.402 0.385 0.385 31 HA LYS 4 HA LYS 4 6.886 -0.249 -0.249 32 1HB LYS 4 HB1 LYS 4 6.120 -0.547 -0.547 33 2HB LYS 4 HB2 LYS 4 7.843 -0.925 -0.925 34 1HG LYS 4 HG1 LYS 4 8.116 1.622 1.622 35 2HG LYS 4 HG2 LYS 4 6.417 1.519 1.519 36 1HD LYS 4 HD1 LYS 4 7.510 -0.727 -0.727 37 2HD LYS 4 HD2 LYS 4 8.797 0.466 0.466 38 1HE LYS 4 HE1 LYS 4 5.952 1.202 1.202 39 2HE LYS 4 HE2 LYS 4 6.934 0.333 0.333 40 1HZ LYS 4 HZ3 LYS 4 8.599 2.281 2.281 41 2HZ LYS 4 HZ1 LYS 4 7.099 3.073 3.073 42 3HZ LYS 4 HZ2 LYS 4 7.664 2.347 2.347 43 H ALA 5 HN ALA 5 8.063 2.765 2.765 44 HA ALA 5 HA ALA 5 5.475 4.101 4.101 45 1HB ALA 5 HB3 ALA 5 7.928 4.646 4.646 46 2HB ALA 5 HB1 ALA 5 7.848 5.824 5.824 47 3HB ALA 5 HB2 ALA 5 6.570 5.768 5.768 48 H ARG 6 HN ARG 6 8.354 3.892 3.892 49 HA ARG 6 HA ARG 6 7.732 5.812 5.812 50 1HB ARG 6 HB1 ARG 6 9.158 3.166 3.166 51 2HB ARG 6 HB2 ARG 6 8.855 4.028 4.028 52 1HG ARG 6 HG1 ARG 6 10.018 5.576 5.576 53 2HG ARG 6 HG2 ARG 6 11.071 4.444 4.444 54 1HD ARG 6 HD1 ARG 6 11.195 6.679 6.679 55 2HD ARG 6 HD2 ARG 6 10.478 5.522 5.522 56 HE ARG 6 HE ARG 6 8.322 6.568 6.568 57 1HH1 ARG 6 HH11 ARG 6 9.398 7.402 7.402 58 2HH1 ARG 6 HH12 ARG 6 9.247 9.121 9.121 59 1HH2 ARG 6 HH21 ARG 6 8.790 9.047 9.047 60 2HH2 ARG 6 HH22 ARG 6 8.903 10.052 10.052 61 H VAL 7 HN VAL 7 6.457 2.539 2.539 62 HA VAL 7 HA VAL 7 4.892 2.714 2.714 63 HB VAL 7 HB VAL 7 4.598 0.559 0.559 64 1HG1 VAL 7 HG12 VAL 7 4.504 0.692 0.692 65 2HG1 VAL 7 HG13 VAL 7 4.402 -0.812 -0.812 66 3HG1 VAL 7 HG11 VAL 7 3.149 0.416 0.416 67 1HG2 VAL 7 HG21 VAL 7 7.001 1.225 1.225 68 2HG2 VAL 7 HG22 VAL 7 6.897 0.422 0.422 69 3HG2 VAL 7 HG23 VAL 7 6.539 -0.475 -0.475 70 H GLU 8 HN GLU 8 4.465 3.210 3.210 71 HA GLU 8 HA GLU 8 1.597 2.939 2.939 72 1HB GLU 8 HB1 GLU 8 3.545 3.282 3.282 73 2HB GLU 8 HB2 GLU 8 2.783 4.873 4.873 74 1HG GLU 8 HG1 GLU 8 1.499 3.659 3.659 75 2HG GLU 8 HG2 GLU 8 0.544 3.565 3.565 76 H GLN 9 HN GLN 9 3.773 5.649 5.649 77 HA GLN 9 HA GLN 9 1.775 7.693 7.693 78 1HB GLN 9 HB1 GLN 9 4.570 7.420 7.420 79 2HB GLN 9 HB2 GLN 9 3.630 8.581 8.581 80 1HG GLN 9 HG1 GLN 9 2.912 9.668 9.668 81 2HG GLN 9 HG2 GLN 9 3.931 8.542 8.542 82 1HE2 GLN 9 HE22 GLN 9 6.045 11.522 11.522 83 2HE2 GLN 9 HE21 GLN 9 4.696 11.068 11.068 84 H GLU 10 HN GLU 10 3.211 5.866 5.866 85 HA GLU 10 HA GLU 10 1.572 6.999 6.999 86 1HB GLU 10 HB1 GLU 10 2.671 4.175 4.175 87 2HB GLU 10 HB2 GLU 10 2.253 5.129 5.129 88 1HG GLU 10 HG1 GLU 10 4.011 6.768 6.768 89 2HG GLU 10 HG2 GLU 10 4.436 5.792 5.792 90 H LEU 11 HN LEU 11 1.110 4.068 4.068 91 HA LEU 11 HA LEU 11 -1.402 3.381 3.381 92 1HB LEU 11 HB1 LEU 11 -0.154 2.564 2.564 93 2HB LEU 11 HB2 LEU 11 -1.646 1.871 1.871 94 HG LEU 11 HG LEU 11 0.919 1.918 1.918 95 1HD1 LEU 11 HD13 LEU 11 1.316 0.697 0.697 96 2HD1 LEU 11 HD11 LEU 11 -0.115 -0.288 -0.288 97 3HD1 LEU 11 HD12 LEU 11 1.281 -0.404 -0.404 98 1HD2 LEU 11 HD22 LEU 11 -1.783 1.179 1.179 99 2HD2 LEU 11 HD23 LEU 11 -0.390 0.983 0.983 100 3HD2 LEU 11 HD21 LEU 11 -0.837 -0.308 -0.308 101 H GLN 12 HN GLN 12 -0.505 5.771 5.771 102 HA GLN 12 HA GLN 12 -2.916 5.867 5.867 103 1HB GLN 12 HB1 GLN 12 -0.632 7.030 7.030 104 2HB GLN 12 HB2 GLN 12 -1.240 8.286 8.286 105 1HG GLN 12 HG1 GLN 12 -3.372 7.787 7.787 106 2HG GLN 12 HG2 GLN 12 -1.951 7.720 7.720 107 1HE2 GLN 12 HE22 GLN 12 -3.035 11.300 11.300 108 2HE2 GLN 12 HE21 GLN 12 -3.771 9.876 9.876 109 H ALA 13 HN ALA 13 -1.924 7.439 7.439 110 HA ALA 13 HA ALA 13 -4.172 9.166 9.166 111 1HB ALA 13 HB1 ALA 13 -2.293 7.890 7.890 112 2HB ALA 13 HB2 ALA 13 -3.616 8.931 8.931 113 3HB ALA 13 HB3 ALA 13 -2.354 9.572 9.572 114 H LEU 14 HN LEU 14 -3.734 5.748 5.748 115 HA LEU 14 HA LEU 14 -6.121 5.443 5.443 116 1HB LEU 14 HB1 LEU 14 -4.271 3.610 3.610 117 2HB LEU 14 HB2 LEU 14 -5.853 2.984 2.984 118 HG LEU 14 HG LEU 14 -5.402 3.768 3.768 119 1HD1 LEU 14 HD13 LEU 14 -2.930 4.707 4.707 120 2HD1 LEU 14 HD11 LEU 14 -2.730 4.020 4.020 121 3HD1 LEU 14 HD12 LEU 14 -3.793 5.406 5.406 122 1HD2 LEU 14 HD23 LEU 14 -4.044 1.615 1.615 123 2HD2 LEU 14 HD21 LEU 14 -4.871 1.567 1.567 124 3HD2 LEU 14 HD22 LEU 14 -3.188 2.089 2.089 125 H GLU 15 HN GLU 15 -5.476 4.926 4.926 126 HA GLU 15 HA GLU 15 -8.033 4.024 4.024 127 1HB GLU 15 HB1 GLU 15 -5.908 4.284 4.284 128 2HB GLU 15 HB2 GLU 15 -6.420 5.956 5.956 129 1HG GLU 15 HG1 GLU 15 -8.737 4.483 4.483 130 2HG GLU 15 HG2 GLU 15 -7.466 3.504 3.504 131 H ALA 16 HN ALA 16 -6.871 7.344 7.344 132 HA ALA 16 HA ALA 16 -9.170 8.706 8.706 133 1HB ALA 16 HB2 ALA 16 -7.274 9.457 9.457 134 2HB ALA 16 HB3 ALA 16 -8.441 10.557 10.557 135 3HB ALA 16 HB1 ALA 16 -7.114 9.906 9.906 136 H ARG 17 HN ARG 17 -8.489 7.217 7.217 137 HA ARG 17 HA ARG 17 -11.325 7.786 7.786 138 1HB ARG 17 HB1 ARG 17 -10.578 7.693 7.693 139 2HB ARG 17 HB2 ARG 17 -9.670 8.919 8.919 140 1HG ARG 17 HG1 ARG 17 -8.026 6.868 6.868 141 2HG ARG 17 HG2 ARG 17 -8.767 6.262 6.262 142 1HD ARG 17 HD1 ARG 17 -8.129 8.271 8.271 143 2HD ARG 17 HD2 ARG 17 -7.544 9.022 9.022 144 HE ARG 17 HE ARG 17 -5.858 7.044 7.044 145 1HH1 ARG 17 HH21 ARG 17 -5.539 5.484 5.484 146 2HH1 ARG 17 HH22 ARG 17 -4.991 6.356 6.356 147 1HH2 ARG 17 HH11 ARG 17 -5.897 9.458 9.458 148 2HH2 ARG 17 HH12 ARG 17 -5.192 8.605 8.605 149 H GLY 18 HN GLY 18 -10.761 5.563 5.563 150 1HA GLY 18 HA1 GLY 18 -10.724 3.280 3.280 151 2HA GLY 18 HA2 GLY 18 -10.385 3.149 3.149 152 H THR 19 HN THR 19 -12.921 5.244 5.244 153 HA THR 19 HA THR 19 -15.239 5.027 5.027 154 HB THR 19 HB THR 19 -15.379 2.207 2.207 155 HG1 THR 19 HG1 THR 19 -14.157 2.423 2.423 156 1HG2 THR 19 HG21 THR 19 -16.901 4.650 4.650 157 2HG2 THR 19 HG22 THR 19 -16.723 3.982 3.982 158 3HG2 THR 19 HG23 THR 19 -17.430 3.002 3.002 159 H ASP 20 HN ASP 20 -14.426 4.969 4.969 160 HA ASP 20 HA ASP 20 -14.529 4.052 4.052 161 1HB ASP 20 HB1 ASP 20 -16.923 3.701 3.701 162 2HB ASP 20 HB2 ASP 20 -16.446 2.023 2.023 163 H SER 21 HN SER 21 -12.333 3.185 3.185 164 HA SER 21 HA SER 21 -12.224 0.260 0.260 165 1HB SER 21 HB1 SER 21 -9.702 0.836 0.836 166 2HB SER 21 HB2 SER 21 -10.905 1.062 1.062 167 HG SER 21 HG SER 21 -10.198 3.107 3.107 168 H ASN 22 HN ASN 22 -12.879 0.997 0.997 169 HA ASN 22 HA ASN 22 -10.344 1.158 1.158 170 1HB ASN 22 HB1 ASN 22 -11.920 1.520 1.520 171 2HB ASN 22 HB2 ASN 22 -11.971 2.776 2.776 172 1HD2 ASN 22 HD22 ASN 22 -15.482 2.305 2.305 173 2HD2 ASN 22 HD21 ASN 22 -14.201 3.367 3.367 174 H ALA 23 HN ALA 23 -11.778 -1.212 -1.212 175 HA ALA 23 HA ALA 23 -11.662 -3.038 -3.038 176 1HB ALA 23 HB3 ALA 23 -13.943 -2.779 -2.779 177 2HB ALA 23 HB1 ALA 23 -13.266 -3.477 -3.477 178 3HB ALA 23 HB2 ALA 23 -13.330 -4.433 -4.433 179 H GLU 24 HN GLU 24 -11.196 -2.871 -2.871 180 HA GLU 24 HA GLU 24 -9.709 -5.315 -5.315 181 1HB GLU 24 HB1 GLU 24 -9.937 -2.902 -2.902 182 2HB GLU 24 HB2 GLU 24 -8.915 -4.281 -4.281 183 1HG GLU 24 HG1 GLU 24 -11.645 -4.990 -4.990 184 2HG GLU 24 HG2 GLU 24 -11.573 -4.084 -4.084 185 H LEU 25 HN LEU 25 -8.906 -2.347 -2.347 186 HA LEU 25 HA LEU 25 -6.257 -1.829 -1.829 187 1HB LEU 25 HB1 LEU 25 -7.818 -1.604 -1.604 188 2HB LEU 25 HB2 LEU 25 -6.067 -1.415 -1.415 189 HG LEU 25 HG LEU 25 -7.845 0.112 0.112 190 1HD1 LEU 25 HD13 LEU 25 -7.316 0.494 0.494 191 2HD1 LEU 25 HD11 LEU 25 -6.677 1.845 1.845 192 3HD1 LEU 25 HD12 LEU 25 -8.382 1.414 1.414 193 1HD2 LEU 25 HD22 LEU 25 -4.964 -0.221 -0.221 194 2HD2 LEU 25 HD23 LEU 25 -5.851 0.531 0.531 195 3HD2 LEU 25 HD21 LEU 25 -5.448 1.471 1.471 196 H ARG 26 HN ARG 26 -7.511 -4.465 -4.465 197 HA ARG 26 HA ARG 26 -5.016 -5.388 -5.388 198 1HB ARG 26 HB1 ARG 26 -7.753 -6.370 -6.370 199 2HB ARG 26 HB2 ARG 26 -6.581 -7.670 -7.670 200 1HG ARG 26 HG1 ARG 26 -6.446 -7.696 -7.696 201 2HG ARG 26 HG2 ARG 26 -5.502 -6.216 -6.216 202 1HD ARG 26 HD1 ARG 26 -8.520 -6.340 -6.340 203 2HD ARG 26 HD2 ARG 26 -7.388 -5.933 -5.933 204 HE ARG 26 HE ARG 26 -7.982 -4.235 -4.235 205 1HH1 ARG 26 HH21 ARG 26 -5.305 -4.661 -4.661 206 2HH1 ARG 26 HH22 ARG 26 -5.308 -3.090 -3.090 207 1HH2 ARG 26 HH11 ARG 26 -8.462 -2.257 -2.257 208 2HH2 ARG 26 HH12 ARG 26 -7.097 -1.730 -1.730 209 H ALA 27 HN ALA 27 -6.820 -6.388 -6.388 210 HA ALA 27 HA ALA 27 -4.932 -8.286 -8.286 211 1HB ALA 27 HB2 ALA 27 -7.260 -7.892 -7.892 212 2HB ALA 27 HB3 ALA 27 -6.613 -6.483 -6.483 213 3HB ALA 27 HB1 ALA 27 -6.009 -8.094 -8.094 214 H MET 28 HN MET 28 -5.237 -4.819 -4.819 215 HA MET 28 HA MET 28 -2.948 -4.716 -4.716 216 1HB MET 28 HB1 MET 28 -4.806 -2.927 -2.927 217 2HB MET 28 HB2 MET 28 -3.721 -2.396 -2.396 218 1HG MET 28 HG1 MET 28 -3.043 -1.104 -1.104 219 2HG MET 28 HG2 MET 28 -1.885 -2.435 -2.435 220 1HE MET 28 HE3 MET 28 -1.691 -4.172 -4.172 221 2HE MET 28 HE1 MET 28 -2.419 -4.561 -4.561 222 3HE MET 28 HE2 MET 28 -1.286 -3.219 -3.219 223 H GLU 29 HN GLU 29 -3.256 -4.762 -4.762 224 HA GLU 29 HA GLU 29 -0.620 -3.731 -3.731 225 1HB GLU 29 HB1 GLU 29 -2.766 -5.153 -5.153 226 2HB GLU 29 HB2 GLU 29 -1.133 -5.227 -5.227 227 1HG GLU 29 HG1 GLU 29 -0.986 -2.841 -2.841 228 2HG GLU 29 HG2 GLU 29 -2.434 -2.630 -2.630 229 H ALA 30 HN ALA 30 -1.933 -6.965 -6.965 230 HA ALA 30 HA ALA 30 0.391 -8.439 -8.439 231 1HB ALA 30 HB3 ALA 30 -2.115 -8.929 -8.929 232 2HB ALA 30 HB1 ALA 30 -0.772 -9.876 -9.876 233 3HB ALA 30 HB2 ALA 30 -1.207 -10.000 -10.000 234 H LYS 31 HN LYS 31 -0.733 -7.550 -7.550 235 HA LYS 31 HA LYS 31 1.629 -8.327 -8.327 236 1HB LYS 31 HB1 LYS 31 -0.626 -6.457 -6.457 237 2HB LYS 31 HB2 LYS 31 0.813 -6.366 -6.366 238 1HG LYS 31 HG1 LYS 31 -0.189 -8.053 -8.053 239 2HG LYS 31 HG2 LYS 31 0.431 -9.072 -9.072 240 1HD LYS 31 HD1 LYS 31 -1.720 -8.656 -8.656 241 2HD LYS 31 HD2 LYS 31 -2.328 -7.826 -7.826 242 1HE LYS 31 HE1 LYS 31 -1.714 -10.739 -10.739 243 2HE LYS 31 HE2 LYS 31 -3.120 -9.988 -9.988 244 1HZ LYS 31 HZ2 LYS 31 -1.494 -9.190 -9.190 245 2HZ LYS 31 HZ3 LYS 31 -0.398 -10.316 -10.316 246 3HZ LYS 31 HZ1 LYS 31 -1.871 -10.847 -10.847 247 H LEU 32 HN LEU 32 0.966 -5.519 -5.519 248 HA LEU 32 HA LEU 32 2.794 -3.637 -3.637 249 1HB LEU 32 HB1 LEU 32 1.274 -3.329 -3.329 250 2HB LEU 32 HB2 LEU 32 2.390 -4.310 -4.310 251 HG LEU 32 HG LEU 32 4.033 -2.435 -2.435 252 1HD1 LEU 32 HD13 LEU 32 1.408 -1.412 -1.412 253 2HD1 LEU 32 HD11 LEU 32 2.208 -0.595 -0.595 254 3HD1 LEU 32 HD12 LEU 32 2.901 -0.515 -0.515 255 1HD2 LEU 32 HD22 LEU 32 3.305 -3.286 -3.286 256 2HD2 LEU 32 HD23 LEU 32 4.724 -2.348 -2.348 257 3HD2 LEU 32 HD21 LEU 32 3.238 -1.524 -1.524 258 H LYS 33 HN LYS 33 3.556 -6.027 -6.027 259 HA LYS 33 HA LYS 33 6.348 -5.587 -5.587 260 1HB LYS 33 HB1 LYS 33 4.551 -7.365 -7.365 261 2HB LYS 33 HB2 LYS 33 5.761 -8.377 -8.377 262 1HG LYS 33 HG1 LYS 33 7.329 -6.407 -6.407 263 2HG LYS 33 HG2 LYS 33 6.047 -6.515 -6.515 264 1HD LYS 33 HD1 LYS 33 6.401 -8.993 -8.993 265 2HD LYS 33 HD2 LYS 33 7.766 -8.795 -8.795 266 1HE LYS 33 HE1 LYS 33 8.656 -7.092 -7.092 267 2HE LYS 33 HE2 LYS 33 7.478 -7.808 -7.808 268 1HZ LYS 33 HZ2 LYS 33 9.250 -9.582 -9.582 269 2HZ LYS 33 HZ3 LYS 33 9.884 -8.761 -8.761 270 3HZ LYS 33 HZ1 LYS 33 8.558 -9.802 -9.802 271 H ALA 34 HN ALA 34 4.336 -7.440 -7.440 272 HA ALA 34 HA ALA 34 6.413 -9.029 -9.029 273 1HB ALA 34 HB2 ALA 34 3.623 -8.308 -8.308 274 2HB ALA 34 HB3 ALA 34 4.625 -8.654 -8.654 275 3HB ALA 34 HB1 ALA 34 4.442 -9.863 -9.863 276 H GLU 35 HN GLU 35 5.259 -5.745 -5.745 277 HA GLU 35 HA GLU 35 6.817 -5.401 -5.401 278 1HB GLU 35 HB1 GLU 35 4.733 -4.049 -4.049 279 2HB GLU 35 HB2 GLU 35 6.015 -3.055 -3.055 280 1HG GLU 35 HG1 GLU 35 5.907 -2.008 -2.008 281 2HG GLU 35 HG2 GLU 35 6.955 -3.338 -3.338 282 H ILE 36 HN ILE 36 7.230 -4.311 -4.311 283 HA ILE 36 HA ILE 36 9.640 -2.913 -2.913 284 HB ILE 36 HB ILE 36 8.870 -4.768 -4.768 285 1HG1 ILE 36 HG11 ILE 36 8.518 -1.883 -1.883 286 2HG1 ILE 36 HG12 ILE 36 7.521 -2.531 -2.531 287 1HG2 ILE 36 HG23 ILE 36 11.288 -3.927 -3.927 288 2HG2 ILE 36 HG21 ILE 36 10.630 -2.311 -2.311 289 3HG2 ILE 36 HG22 ILE 36 10.424 -3.552 -3.552 290 1HD1 ILE 36 HD13 ILE 36 7.584 -4.204 -4.204 291 2HD1 ILE 36 HD11 ILE 36 6.854 -2.616 -2.616 292 3HD1 ILE 36 HD12 ILE 36 6.210 -3.709 -3.709 293 H GLN 37 HN GLN 37 9.095 -6.392 -6.392 294 HA GLN 37 HA GLN 37 11.782 -7.241 -7.241 295 1HB GLN 37 HB1 GLN 37 9.317 -8.469 -8.469 296 2HB GLN 37 HB2 GLN 37 10.357 -8.900 -8.900 297 1HG GLN 37 HG1 GLN 37 11.112 -10.530 -10.530 298 2HG GLN 37 HG2 GLN 37 12.074 -9.226 -9.226 299 1HE2 GLN 37 HE22 GLN 37 8.579 -10.213 -10.213 300 2HE2 GLN 37 HE21 GLN 37 8.621 -10.285 -10.285 301 H LYS 38 HN LYS 38 9.961 -6.648 -6.648 302 HA LYS 38 HA LYS 38 12.217 -7.070 -7.070 303 1HB LYS 38 HB1 LYS 38 9.966 -7.179 -7.179 304 2HB LYS 38 HB2 LYS 38 9.655 -5.509 -5.509 305 1HG LYS 38 HG1 LYS 38 10.760 -4.676 -4.676 306 2HG LYS 38 HG2 LYS 38 12.064 -5.856 -5.856 307 1HD LYS 38 HD1 LYS 38 10.720 -7.554 -7.554 308 2HD LYS 38 HD2 LYS 38 9.305 -6.500 -6.500 309 1HE LYS 38 HE1 LYS 38 10.468 -6.555 -6.555 310 2HE LYS 38 HE2 LYS 38 10.408 -4.939 -4.939 311 1HZ LYS 38 HZ3 LYS 38 12.713 -6.477 -6.477 312 2HZ LYS 38 HZ1 LYS 38 12.644 -6.158 -6.158 313 3HZ LYS 38 HZ2 LYS 38 12.611 -4.874 -4.874 314 1HN NH2 39 1HN NH2 39 10.659 -3.778 -3.778 315 2HN NH2 39 2HN NH2 39 12.044 -3.085 -3.085
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