NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
2436 | 1bwx | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H SER 1 HT1 SER 1 22.817 9.059 9.059 2 2H SER 1 HT3 SER 1 22.475 9.305 9.305 3 3H SER 1 HT2 SER 1 24.044 8.867 8.867 4 HA SER 1 HA SER 1 23.256 6.713 6.713 5 1HB SER 1 HB2 SER 1 22.604 5.799 5.799 6 2HB SER 1 HB1 SER 1 24.048 6.805 6.805 7 HG SER 1 HG SER 1 21.935 7.109 7.109 8 H VAL 2 HN VAL 2 21.523 5.308 5.308 9 HA VAL 2 HA VAL 2 18.765 6.455 6.455 10 HB VAL 2 HB VAL 2 19.793 4.756 4.756 11 1HG1 VAL 2 HG13 VAL 2 17.116 6.032 6.032 12 2HG1 VAL 2 HG12 VAL 2 17.568 5.523 5.523 13 3HG1 VAL 2 HG11 VAL 2 17.455 4.334 4.334 14 1HG2 VAL 2 HG22 VAL 2 19.196 7.727 7.727 15 2HG2 VAL 2 HG21 VAL 2 20.744 6.981 6.981 16 3HG2 VAL 2 HG23 VAL 2 19.402 6.883 6.883 17 H SER 3 HN SER 3 17.543 5.223 5.223 18 HA SER 3 HA SER 3 18.237 2.340 2.340 19 1HB SER 3 HB2 SER 3 17.010 2.497 2.497 20 2HB SER 3 HB1 SER 3 18.247 3.745 3.745 21 HG SER 3 HG SER 3 15.464 3.949 3.949 22 H GLU 4 HN GLU 4 16.640 0.736 0.736 23 HA GLU 4 HA GLU 4 14.761 -0.304 -0.304 24 1HB GLU 4 HB2 GLU 4 13.502 2.266 2.266 25 2HB GLU 4 HB1 GLU 4 12.559 0.962 0.962 26 1HG GLU 4 HG2 GLU 4 12.467 0.468 0.468 27 2HG GLU 4 HG1 GLU 4 13.786 -0.558 -0.558 28 H ILE 5 HN ILE 5 16.473 1.123 1.123 29 HA ILE 5 HA ILE 5 15.002 2.734 2.734 30 HB ILE 5 HB ILE 5 17.492 2.609 2.609 31 1HG1 ILE 5 HG12 ILE 5 16.893 1.790 1.790 32 2HG1 ILE 5 HG11 ILE 5 15.873 3.074 3.074 33 1HG2 ILE 5 HG22 ILE 5 17.586 0.076 0.076 34 2HG2 ILE 5 HG21 ILE 5 17.234 0.000 0.000 35 3HG2 ILE 5 HG23 ILE 5 18.710 0.779 0.779 36 1HD1 ILE 5 HD12 ILE 5 18.781 3.343 3.343 37 2HD1 ILE 5 HD11 ILE 5 18.289 3.533 3.533 38 3HD1 ILE 5 HD13 ILE 5 17.595 4.573 4.573 39 H GLN 6 HN GLN 6 15.504 -0.820 -0.820 40 HA GLN 6 HA GLN 6 13.991 -1.303 -1.303 41 1HB GLN 6 HB2 GLN 6 15.180 -2.999 -2.999 42 2HB GLN 6 HB1 GLN 6 13.883 -3.703 -3.703 43 1HG GLN 6 HG2 GLN 6 16.284 -2.342 -2.342 44 2HG GLN 6 HG1 GLN 6 16.252 -4.067 -4.067 45 1HE2 GLN 6 HE21 GLN 6 14.560 -5.391 -5.391 46 2HE2 GLN 6 HE22 GLN 6 13.927 -4.824 -4.824 47 H LEU 7 HN LEU 7 13.202 -1.162 -1.162 48 HA LEU 7 HA LEU 7 10.592 -2.267 -2.267 49 1HB LEU 7 HB2 LEU 7 12.036 -1.370 -1.370 50 2HB LEU 7 HB1 LEU 7 11.377 0.211 0.211 51 HG LEU 7 HG LEU 7 9.324 -1.895 -1.895 52 1HD1 LEU 7 HD12 LEU 7 11.109 -1.174 -1.174 53 2HD1 LEU 7 HD11 LEU 7 9.467 -1.774 -1.774 54 3HD1 LEU 7 HD13 LEU 7 10.673 -2.783 -2.783 55 1HD2 LEU 7 HD22 LEU 7 9.751 0.852 0.852 56 2HD2 LEU 7 HD21 LEU 7 8.757 0.476 0.476 57 3HD2 LEU 7 HD23 LEU 7 8.281 -0.105 -0.105 58 H MET 8 HN MET 8 11.589 1.137 1.137 59 HA MET 8 HA MET 8 8.936 2.085 2.085 60 1HB MET 8 HB2 MET 8 11.724 3.146 3.146 61 2HB MET 8 HB1 MET 8 10.500 3.874 3.874 62 1HG MET 8 HG2 MET 8 10.411 5.186 5.186 63 2HG MET 8 HG1 MET 8 9.067 4.063 4.063 64 1HE MET 8 HE3 MET 8 12.273 5.479 5.479 65 2HE MET 8 HE2 MET 8 13.046 4.210 4.210 66 3HE MET 8 HE1 MET 8 12.984 4.077 4.077 67 H HIS 9 HN HIS 9 11.636 0.751 0.751 68 HA HIS 9 HA HIS 9 10.580 1.255 1.255 69 1HB HIS 9 HB2 HIS 9 12.408 -0.933 -0.933 70 2HB HIS 9 HB1 HIS 9 12.007 -0.746 -0.746 71 HD1 HIS 9 HD1 HIS 9 14.915 -0.425 -0.425 72 HD2 HIS 9 HD2 HIS 9 12.266 2.782 2.782 73 HE1 HIS 9 HE1 HIS 9 16.331 1.654 1.654 74 H ASN 10 HN ASN 10 9.773 -1.246 -1.246 75 HA ASN 10 HA ASN 10 8.386 -2.996 -2.996 76 1HB ASN 10 HB2 ASN 10 8.525 -2.774 -2.774 77 2HB ASN 10 HB1 ASN 10 7.368 -3.856 -3.856 78 1HD2 ASN 10 HD21 ASN 10 10.601 -3.647 -3.647 79 2HD2 ASN 10 HD22 ASN 10 11.199 -5.019 -5.019 80 H LEU 11 HN LEU 11 7.376 -0.324 -0.324 81 HA LEU 11 HA LEU 11 5.251 0.548 0.548 82 1HB LEU 11 HB2 LEU 11 4.333 1.752 1.752 83 2HB LEU 11 HB1 LEU 11 6.071 1.946 1.946 84 HG LEU 11 HG LEU 11 5.466 -0.349 -0.349 85 1HD1 LEU 11 HD12 LEU 11 3.396 0.931 0.931 86 2HD1 LEU 11 HD11 LEU 11 4.383 2.324 2.324 87 3HD1 LEU 11 HD13 LEU 11 4.465 0.846 0.846 88 1HD2 LEU 11 HD22 LEU 11 7.580 1.112 1.112 89 2HD2 LEU 11 HD21 LEU 11 7.085 0.652 0.652 90 3HD2 LEU 11 HD23 LEU 11 6.732 2.271 2.271 91 H GLY 12 HN GLY 12 4.630 -1.905 -1.905 92 1HA GLY 12 HA2 GLY 12 2.147 -2.598 -2.598 93 2HA GLY 12 HA1 GLY 12 2.270 -2.667 -2.667 94 H LYS 13 HN LYS 13 5.002 -3.795 -3.795 95 HA LYS 13 HA LYS 13 4.318 -6.621 -6.621 96 1HB LYS 13 HB2 LYS 13 6.843 -5.182 -5.182 97 2HB LYS 13 HB1 LYS 13 6.747 -6.938 -6.938 98 1HG LYS 13 HG2 LYS 13 4.928 -6.983 -6.983 99 2HG LYS 13 HG1 LYS 13 4.922 -5.221 -5.221 100 1HD LYS 13 HD2 LYS 13 7.447 -6.768 -6.768 101 2HD LYS 13 HD1 LYS 13 6.229 -6.540 -6.540 102 1HE LYS 13 HE2 LYS 13 6.866 -4.402 -4.402 103 2HE LYS 13 HE1 LYS 13 6.765 -4.036 -4.036 104 1HZ LYS 13 HZ2 LYS 13 8.958 -5.018 -5.018 105 2HZ LYS 13 HZ1 LYS 13 9.059 -5.356 -5.356 106 3HZ LYS 13 HZ3 LYS 13 9.014 -3.748 -3.748 107 H HIS 14 HN HIS 14 6.107 -4.252 -4.252 108 HA HIS 14 HA HIS 14 7.247 -6.381 -6.381 109 1HB HIS 14 HB2 HIS 14 8.045 -3.744 -3.744 110 2HB HIS 14 HB1 HIS 14 7.783 -3.737 -3.737 111 HD1 HIS 14 HD1 HIS 14 9.210 -6.505 -6.505 112 HD2 HIS 14 HD2 HIS 14 10.319 -4.115 -4.115 113 HE1 HIS 14 HE1 HIS 14 11.498 -7.308 -7.308 114 H LEU 15 HN LEU 15 5.053 -3.549 -3.549 115 HA LEU 15 HA LEU 15 3.446 -2.985 -2.985 116 1HB LEU 15 HB2 LEU 15 3.330 -5.995 -5.995 117 2HB LEU 15 HB1 LEU 15 2.155 -4.881 -4.881 118 HG LEU 15 HG LEU 15 2.815 -5.029 -5.029 119 1HD1 LEU 15 HD12 LEU 15 1.691 -7.080 -7.080 120 2HD1 LEU 15 HD11 LEU 15 0.366 -6.056 -6.056 121 3HD1 LEU 15 HD13 LEU 15 0.710 -6.197 -6.197 122 1HD2 LEU 15 HD21 LEU 15 0.765 -3.505 -3.505 123 2HD2 LEU 15 HD23 LEU 15 1.976 -2.855 -2.855 124 3HD2 LEU 15 HD22 LEU 15 0.598 -3.750 -3.750 125 H ASN 16 HN ASN 16 4.911 -1.875 -1.875 126 HA ASN 16 HA ASN 16 5.316 -3.209 -3.209 127 1HB ASN 16 HB2 ASN 16 7.479 -1.854 -1.854 128 2HB ASN 16 HB1 ASN 16 7.628 -2.140 -2.140 129 1HD2 ASN 16 HD21 ASN 16 7.945 -3.610 -3.610 130 2HD2 ASN 16 HD22 ASN 16 8.260 -5.186 -5.186 131 H SER 17 HN SER 17 6.126 -0.035 -0.035 132 HA SER 17 HA SER 17 4.855 1.291 1.291 133 1HB SER 17 HB2 SER 17 6.231 3.311 3.311 134 2HB SER 17 HB1 SER 17 7.139 1.956 1.956 135 HG SER 17 HG SER 17 8.077 1.753 1.753 136 H MET 18 HN MET 18 5.479 2.854 2.854 137 HA MET 18 HA MET 18 2.764 3.894 3.894 138 1HB MET 18 HB2 MET 18 4.942 4.929 4.929 139 2HB MET 18 HB1 MET 18 4.652 3.858 3.858 140 1HG MET 18 HG2 MET 18 3.109 5.284 5.284 141 2HG MET 18 HG1 MET 18 2.176 5.151 5.151 142 1HE MET 18 HE3 MET 18 4.037 7.085 7.085 143 2HE MET 18 HE2 MET 18 4.709 8.511 8.511 144 3HE MET 18 HE1 MET 18 5.538 6.963 6.963 145 H GLU 19 HN GLU 19 4.371 1.067 1.067 146 HA GLU 19 HA GLU 19 2.363 0.481 0.481 147 1HB GLU 19 HB2 GLU 19 4.219 -1.477 -1.477 148 2HB GLU 19 HB1 GLU 19 3.435 -1.683 -1.683 149 1HG GLU 19 HG2 GLU 19 4.814 -0.024 -0.024 150 2HG GLU 19 HG1 GLU 19 5.394 0.559 0.559 151 H ARG 20 HN ARG 20 2.973 -0.716 -0.716 152 HA ARG 20 HA ARG 20 0.776 -2.511 -2.511 153 1HB ARG 20 HB2 ARG 20 2.785 -1.616 -1.616 154 2HB ARG 20 HB1 ARG 20 1.231 -1.435 -1.435 155 1HG ARG 20 HG2 ARG 20 0.680 -3.788 -3.788 156 2HG ARG 20 HG1 ARG 20 2.261 -3.964 -3.964 157 1HD ARG 20 HD2 ARG 20 3.120 -3.059 -3.059 158 2HD ARG 20 HD1 ARG 20 1.572 -3.694 -3.694 159 HE ARG 20 HE ARG 20 2.450 -5.862 -5.862 160 1HH1 ARG 20 HH11 ARG 20 3.053 -5.444 -5.444 161 2HH1 ARG 20 HH12 ARG 20 4.755 -5.755 -5.755 162 1HH2 ARG 20 HH21 ARG 20 5.158 -5.480 -5.480 163 2HH2 ARG 20 HH22 ARG 20 5.956 -5.774 -5.774 164 H VAL 21 HN VAL 21 0.955 0.766 0.766 165 HA VAL 21 HA VAL 21 -1.698 1.058 1.058 166 HB VAL 21 HB VAL 21 0.010 2.755 2.755 167 1HG1 VAL 21 HG12 VAL 21 1.050 2.470 2.470 168 2HG1 VAL 21 HG11 VAL 21 -0.192 3.562 3.562 169 3HG1 VAL 21 HG13 VAL 21 0.967 4.120 4.120 170 1HG2 VAL 21 HG21 VAL 21 -2.513 3.373 3.373 171 2HG2 VAL 21 HG23 VAL 21 -1.333 4.681 4.681 172 3HG2 VAL 21 HG22 VAL 21 -2.018 4.173 4.173 173 H GLU 22 HN GLU 22 -0.497 1.411 1.411 174 HA GLU 22 HA GLU 22 -2.953 2.361 2.361 175 1HB GLU 22 HB2 GLU 22 -0.373 1.360 1.360 176 2HB GLU 22 HB1 GLU 22 -1.706 0.817 0.817 177 1HG GLU 22 HG2 GLU 22 -1.117 2.903 2.903 178 2HG GLU 22 HG1 GLU 22 -2.508 3.281 3.281 179 H TRP 23 HN TRP 23 -1.659 -0.934 -0.934 180 HA TRP 23 HA TRP 23 -3.834 -2.385 -2.385 181 1HB TRP 23 HB2 TRP 23 -1.940 -3.728 -3.728 182 2HB TRP 23 HB1 TRP 23 -1.613 -3.034 -3.034 183 HD1 TRP 23 HD1 TRP 23 -4.483 -5.100 -5.100 184 HE1 TRP 23 HE1 TRP 23 -5.196 -6.913 -6.913 185 HE3 TRP 23 HE3 TRP 23 -1.335 -3.994 -3.994 186 HZ2 TRP 23 HZ2 TRP 23 -4.535 -7.750 -7.750 187 HZ3 TRP 23 HZ3 TRP 23 -1.430 -5.259 -5.259 188 HH2 TRP 23 HH2 TRP 23 -2.999 -7.154 -7.154 189 H LEU 24 HN LEU 24 -3.236 -1.268 -1.268 190 HA LEU 24 HA LEU 24 -5.602 -2.414 -2.414 191 1HB LEU 24 HB2 LEU 24 -3.798 -0.150 -0.150 192 2HB LEU 24 HB1 LEU 24 -5.257 -0.533 -0.533 193 HG LEU 24 HG LEU 24 -3.672 -1.811 -1.811 194 1HD1 LEU 24 HD12 LEU 24 -5.529 -3.293 -3.293 195 2HD1 LEU 24 HD11 LEU 24 -4.372 -3.791 -3.791 196 3HD1 LEU 24 HD13 LEU 24 -4.055 -4.141 -4.141 197 1HD2 LEU 24 HD23 LEU 24 -1.831 -1.249 -1.249 198 2HD2 LEU 24 HD22 LEU 24 -1.791 -2.948 -2.948 199 3HD2 LEU 24 HD21 LEU 24 -2.410 -2.484 -2.484 200 H ARG 25 HN ARG 25 -4.958 0.763 0.763 201 HA ARG 25 HA ARG 25 -7.419 2.081 2.081 202 1HB ARG 25 HB2 ARG 25 -5.436 2.307 2.307 203 2HB ARG 25 HB1 ARG 25 -6.909 3.276 3.276 204 1HG ARG 25 HG2 ARG 25 -6.253 4.513 4.513 205 2HG ARG 25 HG1 ARG 25 -5.219 3.228 3.228 206 1HD ARG 25 HD2 ARG 25 -3.766 4.966 4.966 207 2HD ARG 25 HD1 ARG 25 -3.678 3.640 3.640 208 HE ARG 25 HE ARG 25 -5.449 6.005 6.005 209 1HH1 ARG 25 HH11 ARG 25 -5.431 3.703 3.703 210 2HH1 ARG 25 HH12 ARG 25 -4.314 4.253 4.253 211 1HH2 ARG 25 HH21 ARG 25 -2.962 6.746 6.746 212 2HH2 ARG 25 HH22 ARG 25 -2.901 5.985 5.985 213 H LYS 26 HN LYS 26 -6.529 -0.088 -0.088 214 HA LYS 26 HA LYS 26 -9.097 0.019 0.019 215 1HB LYS 26 HB2 LYS 26 -7.158 -0.759 -0.759 216 2HB LYS 26 HB1 LYS 26 -6.851 -2.031 -2.031 217 1HG LYS 26 HG2 LYS 26 -7.915 -3.214 -3.214 218 2HG LYS 26 HG1 LYS 26 -9.264 -2.855 -2.855 219 1HD LYS 26 HD2 LYS 26 -8.589 -0.879 -0.879 220 2HD LYS 26 HD1 LYS 26 -9.405 -2.369 -2.369 221 1HE LYS 26 HE2 LYS 26 -10.398 -0.379 -0.379 222 2HE LYS 26 HE1 LYS 26 -11.036 -0.568 -0.568 223 1HZ LYS 26 HZ3 LYS 26 -11.317 -3.048 -3.048 224 2HZ LYS 26 HZ2 LYS 26 -11.339 -2.317 -2.317 225 3HZ LYS 26 HZ1 LYS 26 -12.482 -1.870 -1.870 226 H LYS 27 HN LYS 27 -7.669 -2.114 -2.114 227 HA LYS 27 HA LYS 27 -9.721 -4.044 -4.044 228 1HB LYS 27 HB2 LYS 27 -7.398 -3.907 -3.907 229 2HB LYS 27 HB1 LYS 27 -8.252 -2.995 -2.995 230 1HG LYS 27 HG2 LYS 27 -8.144 -5.418 -5.418 231 2HG LYS 27 HG1 LYS 27 -9.803 -4.863 -4.863 232 1HD LYS 27 HD2 LYS 27 -9.473 -7.034 -7.034 233 2HD LYS 27 HD1 LYS 27 -9.847 -5.786 -5.786 234 1HE LYS 27 HE2 LYS 27 -6.957 -6.194 -6.194 235 2HE LYS 27 HE1 LYS 27 -7.768 -7.519 -7.519 236 1HZ LYS 27 HZ1 LYS 27 -8.686 -5.545 -5.545 237 2HZ LYS 27 HZ3 LYS 27 -7.272 -4.777 -4.777 238 3HZ LYS 27 HZ2 LYS 27 -7.169 -6.240 -6.240 239 H LEU 28 HN LEU 28 -9.560 -0.759 -0.759 240 HA LEU 28 HA LEU 28 -11.827 -0.948 -0.948 241 1HB LEU 28 HB2 LEU 28 -10.639 1.401 1.401 242 2HB LEU 28 HB1 LEU 28 -11.972 1.573 1.573 243 HG LEU 28 HG LEU 28 -9.607 0.039 0.039 244 1HD1 LEU 28 HD12 LEU 28 -9.403 2.773 2.773 245 2HD1 LEU 28 HD11 LEU 28 -8.911 2.644 2.644 246 3HD1 LEU 28 HD13 LEU 28 -8.129 1.646 1.646 247 1HD2 LEU 28 HD22 LEU 28 -11.358 2.213 2.213 248 2HD2 LEU 28 HD21 LEU 28 -11.576 0.478 0.478 249 3HD2 LEU 28 HD23 LEU 28 -10.144 1.276 1.276 250 H GLN 29 HN GLN 29 -11.581 -0.165 -0.165 251 HA GLN 29 HA GLN 29 -14.412 0.364 0.364 252 1HB GLN 29 HB2 GLN 29 -12.098 -0.212 -0.212 253 2HB GLN 29 HB1 GLN 29 -13.746 -0.185 -0.185 254 1HG GLN 29 HG2 GLN 29 -13.119 2.041 2.041 255 2HG GLN 29 HG1 GLN 29 -13.887 2.113 2.113 256 1HE2 GLN 29 HE21 GLN 29 -12.546 2.641 2.641 257 2HE2 GLN 29 HE22 GLN 29 -10.888 2.974 2.974 258 H ASP 30 HN ASP 30 -12.351 -2.556 -2.556 259 HA ASP 30 HA ASP 30 -14.338 -4.318 -4.318 260 1HB ASP 30 HB2 ASP 30 -12.002 -4.984 -4.984 261 2HB ASP 30 HB1 ASP 30 -12.932 -6.160 -6.160 262 H VAL 31 HN VAL 31 -13.337 -3.694 -3.694 263 HA VAL 31 HA VAL 31 -15.276 -5.363 -5.363 264 HB VAL 31 HB VAL 31 -13.877 -2.829 -2.829 265 1HG1 VAL 31 HG12 VAL 31 -15.586 -4.841 -4.841 266 2HG1 VAL 31 HG11 VAL 31 -14.434 -3.782 -3.782 267 3HG1 VAL 31 HG13 VAL 31 -15.794 -3.091 -3.091 268 1HG2 VAL 31 HG23 VAL 31 -12.494 -4.893 -4.893 269 2HG2 VAL 31 HG22 VAL 31 -12.319 -4.315 -4.315 270 3HG2 VAL 31 HG21 VAL 31 -13.326 -5.722 -5.722 271 H HIS 32 HN HIS 32 -15.394 -1.948 -1.948 272 HA HIS 32 HA HIS 32 -17.900 -1.155 -1.155 273 1HB HIS 32 HB2 HIS 32 -16.150 0.258 0.258 274 2HB HIS 32 HB1 HIS 32 -16.835 -0.370 -0.370 275 HD1 HIS 32 HD1 HIS 32 -18.790 0.734 0.734 276 HD2 HIS 32 HD2 HIS 32 -18.178 1.896 1.896 277 HE1 HIS 32 HE1 HIS 32 -20.391 2.645 2.645 278 H ASN 33 HN ASN 33 -17.152 -2.758 -2.758 279 HA ASN 33 HA ASN 33 -20.062 -3.301 -3.301 280 1HB ASN 33 HB2 ASN 33 -17.687 -3.372 -3.372 281 2HB ASN 33 HB1 ASN 33 -19.310 -3.885 -3.885 282 1HD2 ASN 33 HD21 ASN 33 -17.454 -1.007 -1.007 283 2HD2 ASN 33 HD22 ASN 33 -18.553 0.125 0.125 284 H PHE 34 HN PHE 34 -18.806 -4.840 -4.840 285 HA PHE 34 HA PHE 34 -18.379 -7.512 -7.512 286 1HB PHE 34 HB2 PHE 34 -16.763 -6.218 -6.218 287 2HB PHE 34 HB1 PHE 34 -17.728 -7.245 -7.245 288 HD1 PHE 34 HD2 PHE 34 -17.888 -9.743 -9.743 289 HD2 PHE 34 HD1 PHE 34 -15.007 -7.124 -7.124 290 HE1 PHE 34 HE2 PHE 34 -16.524 -11.701 -11.701 291 HE2 PHE 34 HE1 PHE 34 -13.646 -9.081 -9.081 292 HZ PHE 34 HZ PHE 34 -14.404 -11.371 -11.371 293 H VAL 35 HN VAL 35 -19.736 -6.160 -6.160 294 HA VAL 35 HA VAL 35 -22.020 -8.080 -8.080 295 HB VAL 35 HB VAL 35 -22.051 -8.227 -8.227 296 1HG1 VAL 35 HG13 VAL 35 -21.024 -9.949 -9.949 297 2HG1 VAL 35 HG12 VAL 35 -19.458 -9.213 -9.213 298 3HG1 VAL 35 HG11 VAL 35 -20.384 -9.950 -9.950 299 1HG2 VAL 35 HG23 VAL 35 -19.342 -6.878 -6.878 300 2HG2 VAL 35 HG22 VAL 35 -20.728 -6.273 -6.273 301 3HG2 VAL 35 HG21 VAL 35 -19.875 -7.709 -7.709 302 H ALA 36 HN ALA 36 -20.950 -4.970 -4.970 303 HA ALA 36 HA ALA 36 -23.679 -3.902 -3.902 304 1HB ALA 36 HB2 ALA 36 -23.457 -4.709 -4.709 305 2HB ALA 36 HB1 ALA 36 -22.194 -3.497 -3.497 306 3HB ALA 36 HB3 ALA 36 -23.839 -2.994 -2.994 307 H LEU 37 HN LEU 37 -23.624 -1.777 -1.777 308 HA LEU 37 HA LEU 37 -20.985 -0.635 -0.635 309 1HB LEU 37 HB2 LEU 37 -23.815 0.135 0.135 310 2HB LEU 37 HB1 LEU 37 -22.450 1.186 1.186 311 HG LEU 37 HG LEU 37 -22.131 -1.676 -1.676 312 1HD1 LEU 37 HD12 LEU 37 -24.031 0.194 0.194 313 2HD1 LEU 37 HD11 LEU 37 -23.447 -1.342 -1.342 314 3HD1 LEU 37 HD13 LEU 37 -24.461 -1.316 -1.316 315 1HD2 LEU 37 HD22 LEU 37 -21.396 1.045 1.045 316 2HD2 LEU 37 HD21 LEU 37 -20.353 -0.334 -0.334 317 3HD2 LEU 37 HD23 LEU 37 -21.373 -0.336 -0.336 318 H GLY 38 HN GLY 38 -20.323 -0.235 -0.235 319 1HA GLY 38 HA2 GLY 38 -21.637 2.113 2.113 320 2HA GLY 38 HA1 GLY 38 -20.612 0.939 0.939 321 H ALA 39 HN ALA 39 -18.337 0.742 0.742 322 HA ALA 39 HA ALA 39 -17.346 3.436 3.436 323 1HB ALA 39 HB3 ALA 39 -16.914 3.194 3.194 324 2HB ALA 39 HB2 ALA 39 -16.043 1.691 1.691 325 3HB ALA 39 HB1 ALA 39 -15.410 3.221 3.221 Start of MODEL 2 1 1H SER 1 HT2 SER 1 23.514 -1.624 -1.624 2 2H SER 1 HT1 SER 1 24.848 -2.676 -2.676 3 3H SER 1 HT3 SER 1 24.018 -2.455 -2.455 4 HA SER 1 HA SER 1 26.082 -1.232 -1.232 5 1HB SER 1 HB2 SER 1 24.985 0.054 0.054 6 2HB SER 1 HB1 SER 1 26.351 0.692 0.692 7 HG SER 1 HG SER 1 27.173 -0.640 -0.640 8 H VAL 2 HN VAL 2 25.889 0.191 0.191 9 HA VAL 2 HA VAL 2 23.314 1.639 1.639 10 HB VAL 2 HB VAL 2 24.263 2.174 2.174 11 1HG1 VAL 2 HG11 VAL 2 22.616 0.376 0.376 12 2HG1 VAL 2 HG13 VAL 2 23.943 -0.752 -0.752 13 3HG1 VAL 2 HG12 VAL 2 23.707 -0.042 -0.042 14 1HG2 VAL 2 HG23 VAL 2 26.681 1.526 1.526 15 2HG2 VAL 2 HG22 VAL 2 26.200 1.130 1.130 16 3HG2 VAL 2 HG21 VAL 2 26.171 -0.114 -0.114 17 H SER 3 HN SER 3 24.032 3.009 3.009 18 HA SER 3 HA SER 3 25.502 5.407 5.407 19 1HB SER 3 HB2 SER 3 26.483 5.619 5.619 20 2HB SER 3 HB1 SER 3 27.157 4.342 4.342 21 HG SER 3 HG SER 3 25.742 4.186 4.186 22 H GLU 4 HN GLU 4 23.558 4.225 4.225 23 HA GLU 4 HA GLU 4 22.368 6.903 6.903 24 1HB GLU 4 HB2 GLU 4 21.066 5.776 5.776 25 2HB GLU 4 HB1 GLU 4 22.809 5.840 5.840 26 1HG GLU 4 HG2 GLU 4 22.853 3.600 3.600 27 2HG GLU 4 HG1 GLU 4 22.211 3.398 3.398 28 H ILE 5 HN ILE 5 21.270 3.638 3.638 29 HA ILE 5 HA ILE 5 19.291 2.895 2.895 30 HB ILE 5 HB ILE 5 19.418 5.555 5.555 31 1HG1 ILE 5 HG12 ILE 5 20.768 3.578 3.578 32 2HG1 ILE 5 HG11 ILE 5 21.399 3.413 3.413 33 1HG2 ILE 5 HG22 ILE 5 18.288 2.819 2.819 34 2HG2 ILE 5 HG21 ILE 5 18.732 3.904 3.904 35 3HG2 ILE 5 HG23 ILE 5 17.505 4.391 4.391 36 1HD1 ILE 5 HD12 ILE 5 21.633 6.003 6.003 37 2HD1 ILE 5 HD11 ILE 5 21.471 5.822 5.822 38 3HD1 ILE 5 HD13 ILE 5 22.804 5.038 5.038 39 H GLN 6 HN GLN 6 18.606 3.751 3.751 40 HA GLN 6 HA GLN 6 15.935 4.994 4.994 41 1HB GLN 6 HB2 GLN 6 16.303 6.300 6.300 42 2HB GLN 6 HB1 GLN 6 17.032 6.933 6.933 43 1HG GLN 6 HG2 GLN 6 19.090 6.802 6.802 44 2HG GLN 6 HG1 GLN 6 18.870 5.098 5.098 45 1HE2 GLN 6 HE21 GLN 6 18.571 4.546 4.546 46 2HE2 GLN 6 HE22 GLN 6 18.331 5.688 5.688 47 H LEU 7 HN LEU 7 18.054 3.294 3.294 48 HA LEU 7 HA LEU 7 15.933 2.431 2.431 49 1HB LEU 7 HB2 LEU 7 18.721 2.183 2.183 50 2HB LEU 7 HB1 LEU 7 18.162 0.529 0.529 51 HG LEU 7 HG LEU 7 18.442 1.027 1.027 52 1HD1 LEU 7 HD11 LEU 7 16.515 -0.394 -0.394 53 2HD1 LEU 7 HD13 LEU 7 15.486 1.037 1.037 54 3HD1 LEU 7 HD12 LEU 7 16.204 0.521 0.521 55 1HD2 LEU 7 HD22 LEU 7 16.563 3.355 3.355 56 2HD2 LEU 7 HD21 LEU 7 18.265 3.455 3.455 57 3HD2 LEU 7 HD23 LEU 7 17.086 2.819 2.819 58 H MET 8 HN MET 8 17.448 0.925 0.925 59 HA MET 8 HA MET 8 15.991 -1.553 -1.553 60 1HB MET 8 HB2 MET 8 18.044 -0.839 -0.839 61 2HB MET 8 HB1 MET 8 16.825 -0.217 -0.217 62 1HG MET 8 HG2 MET 8 15.747 -2.468 -2.468 63 2HG MET 8 HG1 MET 8 17.044 -3.072 -3.072 64 1HE MET 8 HE2 MET 8 17.143 -4.890 -4.890 65 2HE MET 8 HE1 MET 8 17.686 -4.598 -4.598 66 3HE MET 8 HE3 MET 8 16.087 -4.047 -4.047 67 H HIS 9 HN HIS 9 15.256 1.631 1.631 68 HA HIS 9 HA HIS 9 12.850 0.894 0.894 69 1HB HIS 9 HB2 HIS 9 14.122 3.062 3.062 70 2HB HIS 9 HB1 HIS 9 13.490 3.588 3.588 71 HD1 HIS 9 HD1 HIS 9 10.869 3.960 3.960 72 HD2 HIS 9 HD2 HIS 9 12.285 3.204 3.204 73 HE1 HIS 9 HE1 HIS 9 9.001 4.592 4.592 74 H ASN 10 HN ASN 10 13.399 2.148 2.148 75 HA ASN 10 HA ASN 10 10.549 1.559 1.559 76 1HB ASN 10 HB2 ASN 10 12.616 3.157 3.157 77 2HB ASN 10 HB1 ASN 10 10.913 2.982 2.982 78 1HD2 ASN 10 HD21 ASN 10 13.157 4.594 4.594 79 2HD2 ASN 10 HD22 ASN 10 11.997 5.611 5.611 80 H LEU 11 HN LEU 11 12.037 -0.720 -0.720 81 HA LEU 11 HA LEU 11 12.965 -1.605 -1.605 82 1HB LEU 11 HB2 LEU 11 14.210 -1.968 -1.968 83 2HB LEU 11 HB1 LEU 11 13.110 -3.336 -3.336 84 HG LEU 11 HG LEU 11 13.908 -3.853 -3.853 85 1HD1 LEU 11 HD12 LEU 11 16.173 -2.165 -2.165 86 2HD1 LEU 11 HD11 LEU 11 16.296 -3.191 -3.191 87 3HD1 LEU 11 HD13 LEU 11 15.205 -1.806 -1.806 88 1HD2 LEU 11 HD22 LEU 11 15.674 -4.293 -4.293 89 2HD2 LEU 11 HD21 LEU 11 14.310 -5.303 -5.303 90 3HD2 LEU 11 HD23 LEU 11 15.751 -5.225 -5.225 91 H GLY 12 HN GLY 12 11.084 -2.061 -2.061 92 1HA GLY 12 HA2 GLY 12 9.334 -4.252 -4.252 93 2HA GLY 12 HA1 GLY 12 8.619 -2.829 -2.829 94 H LYS 13 HN LYS 13 9.719 -2.328 -2.328 95 HA LYS 13 HA LYS 13 10.060 -2.957 -2.957 96 1HB LYS 13 HB2 LYS 13 10.589 -5.766 -5.766 97 2HB LYS 13 HB1 LYS 13 10.860 -5.226 -5.226 98 1HG LYS 13 HG2 LYS 13 12.915 -4.512 -4.512 99 2HG LYS 13 HG1 LYS 13 12.196 -3.376 -3.376 100 1HD LYS 13 HD2 LYS 13 12.053 -5.302 -5.302 101 2HD LYS 13 HD1 LYS 13 13.038 -6.238 -6.238 102 1HE LYS 13 HE2 LYS 13 14.710 -4.292 -4.292 103 2HE LYS 13 HE1 LYS 13 13.790 -3.706 -3.706 104 1HZ LYS 13 HZ3 LYS 13 14.164 -5.841 -5.841 105 2HZ LYS 13 HZ2 LYS 13 15.074 -6.381 -6.381 106 3HZ LYS 13 HZ1 LYS 13 15.632 -5.085 -5.085 107 H HIS 14 HN HIS 14 8.508 -5.784 -5.784 108 HA HIS 14 HA HIS 14 6.174 -5.518 -5.518 109 1HB HIS 14 HB2 HIS 14 7.362 -7.760 -7.760 110 2HB HIS 14 HB1 HIS 14 6.707 -7.702 -7.702 111 HD1 HIS 14 HD1 HIS 14 4.121 -7.945 -7.945 112 HD2 HIS 14 HD2 HIS 14 5.447 -8.290 -8.290 113 HE1 HIS 14 HE1 HIS 14 2.176 -8.872 -8.872 114 H LEU 15 HN LEU 15 7.127 -5.299 -5.299 115 HA LEU 15 HA LEU 15 4.737 -3.755 -3.755 116 1HB LEU 15 HB2 LEU 15 4.104 -6.273 -6.273 117 2HB LEU 15 HB1 LEU 15 5.024 -6.308 -6.308 118 HG LEU 15 HG LEU 15 2.531 -5.924 -5.924 119 1HD1 LEU 15 HD13 LEU 15 4.583 -5.028 -5.028 120 2HD1 LEU 15 HD12 LEU 15 3.869 -3.476 -3.476 121 3HD1 LEU 15 HD11 LEU 15 2.902 -4.683 -4.683 122 1HD2 LEU 15 HD21 LEU 15 2.633 -4.275 -4.275 123 2HD2 LEU 15 HD23 LEU 15 1.502 -3.970 -3.970 124 3HD2 LEU 15 HD22 LEU 15 3.021 -3.081 -3.081 125 H ASN 16 HN ASN 16 5.248 -2.234 -2.234 126 HA ASN 16 HA ASN 16 6.807 -2.839 -2.839 127 1HB ASN 16 HB2 ASN 16 8.692 -2.432 -2.432 128 2HB ASN 16 HB1 ASN 16 7.979 -0.979 -0.979 129 1HD2 ASN 16 HD21 ASN 16 9.596 -2.333 -2.333 130 2HD2 ASN 16 HD22 ASN 16 9.886 -0.838 -0.838 131 H SER 17 HN SER 17 5.967 0.142 0.142 132 HA SER 17 HA SER 17 4.195 0.991 0.991 133 1HB SER 17 HB2 SER 17 5.254 3.314 3.314 134 2HB SER 17 HB1 SER 17 6.225 2.071 2.071 135 HG SER 17 HG SER 17 7.596 2.104 2.104 136 H MET 18 HN MET 18 5.526 2.377 2.377 137 HA MET 18 HA MET 18 3.032 3.644 3.644 138 1HB MET 18 HB2 MET 18 5.529 4.017 4.017 139 2HB MET 18 HB1 MET 18 5.042 2.846 2.846 140 1HG MET 18 HG2 MET 18 4.398 4.826 4.826 141 2HG MET 18 HG1 MET 18 2.907 4.406 4.406 142 1HE MET 18 HE1 MET 18 2.163 6.800 6.800 143 2HE MET 18 HE3 MET 18 2.952 8.245 8.245 144 3HE MET 18 HE2 MET 18 3.681 7.364 7.364 145 H GLU 19 HN GLU 19 4.315 0.409 0.409 146 HA GLU 19 HA GLU 19 2.355 -0.360 -0.360 147 1HB GLU 19 HB2 GLU 19 4.028 -2.188 -2.188 148 2HB GLU 19 HB1 GLU 19 3.295 -2.574 -2.574 149 1HG GLU 19 HG2 GLU 19 5.263 -1.998 -1.998 150 2HG GLU 19 HG1 GLU 19 4.897 -0.328 -0.328 151 H ARG 20 HN ARG 20 2.640 -0.508 -0.508 152 HA ARG 20 HA ARG 20 0.088 -2.019 -2.019 153 1HB ARG 20 HB2 ARG 20 0.600 -2.304 -2.304 154 2HB ARG 20 HB1 ARG 20 1.874 -2.925 -2.925 155 1HG ARG 20 HG2 ARG 20 3.392 -1.475 -1.475 156 2HG ARG 20 HG1 ARG 20 2.293 -0.110 -0.110 157 1HD ARG 20 HD2 ARG 20 2.507 -0.196 -0.196 158 2HD ARG 20 HD1 ARG 20 1.099 -1.235 -1.235 159 HE ARG 20 HE ARG 20 2.993 -3.116 -3.116 160 1HH1 ARG 20 HH21 ARG 20 5.163 -1.399 -1.399 161 2HH1 ARG 20 HH22 ARG 20 5.049 -1.563 -1.563 162 1HH2 ARG 20 HH11 ARG 20 1.809 -2.851 -2.851 163 2HH2 ARG 20 HH12 ARG 20 3.133 -2.392 -2.392 164 H VAL 21 HN VAL 21 0.044 0.814 0.814 165 HA VAL 21 HA VAL 21 -1.701 1.779 1.779 166 HB VAL 21 HB VAL 21 0.165 3.295 3.295 167 1HG1 VAL 21 HG12 VAL 21 1.014 2.610 2.610 168 2HG1 VAL 21 HG11 VAL 21 -0.121 3.767 3.767 169 3HG1 VAL 21 HG13 VAL 21 1.166 4.320 4.320 170 1HG2 VAL 21 HG22 VAL 21 -2.160 4.323 4.323 171 2HG2 VAL 21 HG21 VAL 21 -0.847 5.408 5.408 172 3HG2 VAL 21 HG23 VAL 21 -1.877 4.699 4.699 173 H GLU 22 HN GLU 22 -1.105 2.129 2.129 174 HA GLU 22 HA GLU 22 -3.879 2.802 2.802 175 1HB GLU 22 HB2 GLU 22 -2.107 3.403 3.403 176 2HB GLU 22 HB1 GLU 22 -1.725 1.700 1.700 177 1HG GLU 22 HG2 GLU 22 -3.142 2.481 2.481 178 2HG GLU 22 HG1 GLU 22 -4.037 1.321 1.321 179 H TRP 23 HN TRP 23 -1.970 -0.190 -0.190 180 HA TRP 23 HA TRP 23 -3.692 -2.179 -2.179 181 1HB TRP 23 HB2 TRP 23 -1.394 -2.544 -2.544 182 2HB TRP 23 HB1 TRP 23 -2.007 -2.227 -2.227 183 HD1 TRP 23 HD1 TRP 23 -1.025 -4.879 -4.879 184 HE1 TRP 23 HE1 TRP 23 -1.977 -7.166 -7.166 185 HE3 TRP 23 HE3 TRP 23 -4.750 -3.415 -3.415 186 HZ2 TRP 23 HZ2 TRP 23 -4.004 -8.196 -8.196 187 HZ3 TRP 23 HZ3 TRP 23 -6.174 -5.066 -5.066 188 HH2 TRP 23 HH2 TRP 23 -5.805 -7.477 -7.477 189 H LEU 24 HN LEU 24 -3.563 -0.786 -0.786 190 HA LEU 24 HA LEU 24 -5.941 -2.138 -2.138 191 1HB LEU 24 HB2 LEU 24 -4.188 0.083 0.083 192 2HB LEU 24 HB1 LEU 24 -5.509 -0.654 -0.654 193 HG LEU 24 HG LEU 24 -3.333 -1.615 -1.615 194 1HD1 LEU 24 HD11 LEU 24 -5.459 -3.283 -3.283 195 2HD1 LEU 24 HD13 LEU 24 -3.932 -4.109 -4.109 196 3HD1 LEU 24 HD12 LEU 24 -4.792 -3.333 -3.333 197 1HD2 LEU 24 HD23 LEU 24 -2.281 -1.360 -1.360 198 2HD2 LEU 24 HD22 LEU 24 -1.845 -2.782 -2.782 199 3HD2 LEU 24 HD21 LEU 24 -3.025 -2.908 -2.908 200 H ARG 25 HN ARG 25 -5.226 1.143 1.143 201 HA ARG 25 HA ARG 25 -7.756 2.336 2.336 202 1HB ARG 25 HB2 ARG 25 -5.572 2.942 2.942 203 2HB ARG 25 HB1 ARG 25 -7.120 3.760 3.760 204 1HG ARG 25 HG2 ARG 25 -6.810 5.051 5.051 205 2HG ARG 25 HG1 ARG 25 -6.125 3.721 3.721 206 1HD ARG 25 HD2 ARG 25 -4.251 5.063 5.063 207 2HD ARG 25 HD1 ARG 25 -4.084 4.034 4.034 208 HE ARG 25 HE ARG 25 -4.878 6.883 6.883 209 1HH1 ARG 25 HH21 ARG 25 -2.680 5.548 5.548 210 2HH1 ARG 25 HH22 ARG 25 -3.416 5.519 5.519 211 1HH2 ARG 25 HH11 ARG 25 -6.629 6.128 6.128 212 2HH2 ARG 25 HH12 ARG 25 -5.674 5.849 5.849 213 H LYS 26 HN LYS 26 -6.748 0.238 0.238 214 HA LYS 26 HA LYS 26 -9.500 0.474 0.474 215 1HB LYS 26 HB2 LYS 26 -6.937 0.545 0.545 216 2HB LYS 26 HB1 LYS 26 -7.669 -0.987 -0.987 217 1HG LYS 26 HG2 LYS 26 -8.921 0.118 0.118 218 2HG LYS 26 HG1 LYS 26 -9.739 0.937 0.937 219 1HD LYS 26 HD2 LYS 26 -7.103 2.092 2.092 220 2HD LYS 26 HD1 LYS 26 -8.169 2.153 2.153 221 1HE LYS 26 HE2 LYS 26 -8.576 4.171 4.171 222 2HE LYS 26 HE1 LYS 26 -9.951 3.124 3.124 223 1HZ LYS 26 HZ3 LYS 26 -7.608 3.089 3.089 224 2HZ LYS 26 HZ2 LYS 26 -8.758 4.333 4.333 225 3HZ LYS 26 HZ1 LYS 26 -9.231 2.717 2.717 226 H LYS 27 HN LYS 27 -9.209 -0.949 -0.949 227 HA LYS 27 HA LYS 27 -9.906 -3.704 -3.704 228 1HB LYS 27 HB2 LYS 27 -7.429 -3.026 -3.026 229 2HB LYS 27 HB1 LYS 27 -8.402 -3.816 -3.816 230 1HG LYS 27 HG2 LYS 27 -7.535 -5.707 -5.707 231 2HG LYS 27 HG1 LYS 27 -8.878 -5.474 -5.474 232 1HD LYS 27 HD2 LYS 27 -7.191 -3.942 -3.942 233 2HD LYS 27 HD1 LYS 27 -5.967 -4.812 -4.812 234 1HE LYS 27 HE2 LYS 27 -6.235 -5.976 -5.976 235 2HE LYS 27 HE1 LYS 27 -7.006 -6.966 -6.966 236 1HZ LYS 27 HZ2 LYS 27 -8.508 -4.988 -4.988 237 2HZ LYS 27 HZ1 LYS 27 -8.309 -6.606 -6.606 238 3HZ LYS 27 HZ3 LYS 27 -9.137 -6.244 -6.244 239 H LEU 28 HN LEU 28 -9.432 -1.597 -1.597 240 HA LEU 28 HA LEU 28 -11.771 -2.671 -2.671 241 1HB LEU 28 HB2 LEU 28 -10.003 -0.267 -0.267 242 2HB LEU 28 HB1 LEU 28 -11.291 -0.827 -0.827 243 HG LEU 28 HG LEU 28 -9.509 -3.012 -3.012 244 1HD1 LEU 28 HD13 LEU 28 -8.321 -0.653 -0.653 245 2HD1 LEU 28 HD12 LEU 28 -7.576 -2.246 -2.246 246 3HD1 LEU 28 HD11 LEU 28 -7.806 -1.261 -1.261 247 1HD2 LEU 28 HD22 LEU 28 -11.169 -3.004 -3.004 248 2HD2 LEU 28 HD21 LEU 28 -9.541 -3.430 -3.430 249 3HD2 LEU 28 HD23 LEU 28 -10.172 -1.812 -1.812 250 H GLN 29 HN GLN 29 -11.026 0.309 0.309 251 HA GLN 29 HA GLN 29 -13.456 1.723 1.723 252 1HB GLN 29 HB2 GLN 29 -11.610 1.684 1.684 253 2HB GLN 29 HB1 GLN 29 -13.045 2.706 2.706 254 1HG GLN 29 HG2 GLN 29 -12.154 3.576 3.576 255 2HG GLN 29 HG1 GLN 29 -10.629 2.804 2.804 256 1HE2 GLN 29 HE21 GLN 29 -12.954 5.322 5.322 257 2HE2 GLN 29 HE22 GLN 29 -11.831 6.158 6.158 258 H ASP 30 HN ASP 30 -12.810 -1.011 -1.011 259 HA ASP 30 HA ASP 30 -15.251 -0.840 -0.840 260 1HB ASP 30 HB2 ASP 30 -13.491 -3.247 -3.247 261 2HB ASP 30 HB1 ASP 30 -14.743 -3.184 -3.184 262 H VAL 31 HN VAL 31 -14.370 -2.683 -2.683 263 HA VAL 31 HA VAL 31 -17.296 -3.166 -3.166 264 HB VAL 31 HB VAL 31 -14.986 -4.998 -4.998 265 1HG1 VAL 31 HG13 VAL 31 -17.685 -4.793 -4.793 266 2HG1 VAL 31 HG12 VAL 31 -17.459 -6.341 -6.341 267 3HG1 VAL 31 HG11 VAL 31 -16.378 -5.867 -5.867 268 1HG2 VAL 31 HG21 VAL 31 -17.219 -5.252 -5.252 269 2HG2 VAL 31 HG23 VAL 31 -15.495 -5.097 -5.097 270 3HG2 VAL 31 HG22 VAL 31 -16.112 -6.554 -6.554 271 H HIS 32 HN HIS 32 -14.714 -3.859 -3.859 272 HA HIS 32 HA HIS 32 -14.576 -3.226 -3.226 273 1HB HIS 32 HB2 HIS 32 -13.357 -1.435 -1.435 274 2HB HIS 32 HB1 HIS 32 -14.792 -0.426 -0.426 275 HD1 HIS 32 HD1 HIS 32 -12.709 -2.540 -2.540 276 HD2 HIS 32 HD2 HIS 32 -14.475 1.228 1.228 277 HE1 HIS 32 HE1 HIS 32 -12.183 -1.352 -1.352 278 H ASN 33 HN ASN 33 -17.051 -4.101 -4.101 279 HA ASN 33 HA ASN 33 -19.220 -4.021 -4.021 280 1HB ASN 33 HB2 ASN 33 -17.706 -3.191 -3.191 281 2HB ASN 33 HB1 ASN 33 -18.566 -1.677 -1.677 282 1HD2 ASN 33 HD21 ASN 33 -18.809 -4.718 -4.718 283 2HD2 ASN 33 HD22 ASN 33 -20.475 -4.681 -4.681 284 H PHE 34 HN PHE 34 -19.336 -2.999 -2.999 285 HA PHE 34 HA PHE 34 -20.018 -0.217 -0.217 286 1HB PHE 34 HB2 PHE 34 -20.930 -0.820 -0.820 287 2HB PHE 34 HB1 PHE 34 -19.346 -1.536 -1.536 288 HD1 PHE 34 HD2 PHE 34 -23.000 -2.237 -2.237 289 HD2 PHE 34 HD1 PHE 34 -19.055 -3.928 -3.928 290 HE1 PHE 34 HE2 PHE 34 -23.942 -4.478 -4.478 291 HE2 PHE 34 HE1 PHE 34 -19.998 -6.169 -6.169 292 HZ PHE 34 HZ PHE 34 -22.441 -6.444 -6.444 293 H VAL 35 HN VAL 35 -21.938 -3.003 -3.003 294 HA VAL 35 HA VAL 35 -24.545 -1.863 -1.863 295 HB VAL 35 HB VAL 35 -24.079 -4.305 -4.305 296 1HG1 VAL 35 HG11 VAL 35 -22.503 -3.984 -3.984 297 2HG1 VAL 35 HG13 VAL 35 -23.880 -3.521 -3.521 298 3HG1 VAL 35 HG12 VAL 35 -23.783 -5.149 -5.149 299 1HG2 VAL 35 HG22 VAL 35 -26.357 -3.281 -3.281 300 2HG2 VAL 35 HG21 VAL 35 -26.131 -4.721 -4.721 301 3HG2 VAL 35 HG23 VAL 35 -26.065 -3.121 -3.121 302 H ALA 36 HN ALA 36 -22.221 -1.545 -1.545 303 HA ALA 36 HA ALA 36 -23.946 0.595 0.595 304 1HB ALA 36 HB3 ALA 36 -24.300 -1.595 -1.595 305 2HB ALA 36 HB2 ALA 36 -22.610 -1.509 -1.509 306 3HB ALA 36 HB1 ALA 36 -23.743 -0.260 -0.260 307 H LEU 37 HN LEU 37 -22.549 2.224 2.224 308 HA LEU 37 HA LEU 37 -19.651 2.047 2.047 309 1HB LEU 37 HB2 LEU 37 -21.082 3.404 3.404 310 2HB LEU 37 HB1 LEU 37 -21.018 4.658 4.658 311 HG LEU 37 HG LEU 37 -18.461 3.255 3.255 312 1HD1 LEU 37 HD13 LEU 37 -19.751 5.365 5.365 313 2HD1 LEU 37 HD12 LEU 37 -18.083 4.809 4.809 314 3HD1 LEU 37 HD11 LEU 37 -19.412 3.696 3.696 315 1HD2 LEU 37 HD21 LEU 37 -19.325 6.050 6.050 316 2HD2 LEU 37 HD23 LEU 37 -18.326 4.921 4.921 317 3HD2 LEU 37 HD22 LEU 37 -17.682 5.692 5.692 318 H GLY 38 HN GLY 38 -18.655 2.495 2.495 319 1HA GLY 38 HA2 GLY 38 -20.134 4.012 4.012 320 2HA GLY 38 HA1 GLY 38 -18.769 2.935 2.935 321 H ALA 39 HN ALA 39 -19.450 5.902 5.902 322 HA ALA 39 HA ALA 39 -17.287 7.370 7.370 323 1HB ALA 39 HB3 ALA 39 -16.178 5.874 5.874 324 2HB ALA 39 HB2 ALA 39 -16.942 6.946 6.946 325 3HB ALA 39 HB1 ALA 39 -15.782 7.592 7.592 Start of MODEL 3 1 1H SER 1 HT1 SER 1 20.512 -12.150 -12.150 2 2H SER 1 HT3 SER 1 20.668 -10.724 -10.724 3 3H SER 1 HT2 SER 1 19.275 -11.682 -11.682 4 HA SER 1 HA SER 1 18.751 -9.766 -9.766 5 1HB SER 1 HB2 SER 1 21.091 -10.728 -10.728 6 2HB SER 1 HB1 SER 1 19.907 -9.564 -9.564 7 HG SER 1 HG SER 1 21.168 -8.176 -8.176 8 H VAL 2 HN VAL 2 16.934 -10.141 -10.141 9 HA VAL 2 HA VAL 2 15.354 -11.147 -11.147 10 HB VAL 2 HB VAL 2 17.489 -13.151 -13.151 11 1HG1 VAL 2 HG11 VAL 2 14.838 -12.325 -12.325 12 2HG1 VAL 2 HG13 VAL 2 16.034 -13.334 -13.334 13 3HG1 VAL 2 HG12 VAL 2 15.253 -13.909 -13.909 14 1HG2 VAL 2 HG23 VAL 2 16.720 -10.447 -10.447 15 2HG2 VAL 2 HG22 VAL 2 18.305 -10.944 -10.944 16 3HG2 VAL 2 HG21 VAL 2 17.658 -11.645 -11.645 17 H SER 3 HN SER 3 17.331 -13.766 -13.766 18 HA SER 3 HA SER 3 15.287 -15.667 -15.667 19 1HB SER 3 HB2 SER 3 16.668 -16.486 -16.486 20 2HB SER 3 HB1 SER 3 17.536 -16.323 -16.323 21 HG SER 3 HG SER 3 17.914 -15.039 -15.039 22 H GLU 4 HN GLU 4 16.205 -13.115 -13.115 23 HA GLU 4 HA GLU 4 14.243 -13.838 -13.838 24 1HB GLU 4 HB2 GLU 4 14.815 -11.870 -11.870 25 2HB GLU 4 HB1 GLU 4 16.287 -12.315 -12.315 26 1HG GLU 4 HG2 GLU 4 14.305 -10.254 -10.254 27 2HG GLU 4 HG1 GLU 4 15.725 -9.849 -9.849 28 H ILE 5 HN ILE 5 13.957 -11.673 -11.673 29 HA ILE 5 HA ILE 5 11.250 -10.848 -10.848 30 HB ILE 5 HB ILE 5 12.847 -9.296 -9.296 31 1HG1 ILE 5 HG12 ILE 5 11.055 -8.476 -8.476 32 2HG1 ILE 5 HG11 ILE 5 10.092 -9.852 -9.852 33 1HG2 ILE 5 HG21 ILE 5 12.225 -11.110 -11.110 34 2HG2 ILE 5 HG23 ILE 5 12.922 -9.497 -9.497 35 3HG2 ILE 5 HG22 ILE 5 13.808 -10.762 -10.762 36 1HD1 ILE 5 HD12 ILE 5 11.225 -7.715 -7.715 37 2HD1 ILE 5 HD11 ILE 5 9.553 -7.788 -7.788 38 3HD1 ILE 5 HD13 ILE 5 10.190 -9.059 -9.059 39 H GLN 6 HN GLN 6 12.647 -13.423 -13.423 40 HA GLN 6 HA GLN 6 10.405 -14.005 -14.005 41 1HB GLN 6 HB2 GLN 6 12.650 -15.710 -15.710 42 2HB GLN 6 HB1 GLN 6 11.390 -16.400 -16.400 43 1HG GLN 6 HG2 GLN 6 12.664 -13.906 -13.906 44 2HG GLN 6 HG1 GLN 6 13.684 -15.343 -15.343 45 1HE2 GLN 6 HE21 GLN 6 10.683 -13.986 -13.986 46 2HE2 GLN 6 HE22 GLN 6 10.532 -15.155 -15.155 47 H LEU 7 HN LEU 7 11.344 -15.323 -15.323 48 HA LEU 7 HA LEU 7 8.887 -16.827 -16.827 49 1HB LEU 7 HB2 LEU 7 9.587 -17.000 -17.000 50 2HB LEU 7 HB1 LEU 7 10.857 -17.482 -17.482 51 HG LEU 7 HG LEU 7 11.327 -14.757 -14.757 52 1HD1 LEU 7 HD13 LEU 7 9.690 -14.719 -14.719 53 2HD1 LEU 7 HD12 LEU 7 10.610 -15.983 -15.983 54 3HD1 LEU 7 HD11 LEU 7 11.329 -14.393 -14.393 55 1HD2 LEU 7 HD21 LEU 7 12.983 -16.617 -16.617 56 2HD2 LEU 7 HD23 LEU 7 13.289 -15.494 -15.494 57 3HD2 LEU 7 HD22 LEU 7 12.526 -17.051 -17.051 58 H MET 8 HN MET 8 9.902 -13.510 -13.510 59 HA MET 8 HA MET 8 7.651 -12.807 -12.807 60 1HB MET 8 HB2 MET 8 9.939 -11.547 -11.547 61 2HB MET 8 HB1 MET 8 8.984 -10.771 -10.771 62 1HG MET 8 HG2 MET 8 8.306 -9.338 -9.338 63 2HG MET 8 HG1 MET 8 7.296 -10.662 -10.662 64 1HE MET 8 HE3 MET 8 7.618 -12.034 -12.034 65 2HE MET 8 HE2 MET 8 9.053 -12.800 -12.800 66 3HE MET 8 HE1 MET 8 9.082 -12.201 -12.201 67 H HIS 9 HN HIS 9 8.132 -12.878 -12.878 68 HA HIS 9 HA HIS 9 5.901 -11.351 -11.351 69 1HB HIS 9 HB2 HIS 9 7.878 -12.655 -12.655 70 2HB HIS 9 HB1 HIS 9 6.597 -13.844 -13.844 71 HD1 HIS 9 HD1 HIS 9 7.974 -11.025 -11.025 72 HD2 HIS 9 HD2 HIS 9 4.070 -12.325 -12.325 73 HE1 HIS 9 HE1 HIS 9 6.528 -9.869 -9.869 74 H ASN 10 HN ASN 10 6.079 -14.748 -14.748 75 HA ASN 10 HA ASN 10 3.189 -15.167 -15.167 76 1HB ASN 10 HB2 ASN 10 5.273 -17.054 -17.054 77 2HB ASN 10 HB1 ASN 10 3.632 -17.496 -17.496 78 1HD2 ASN 10 HD21 ASN 10 6.844 -16.677 -16.677 79 2HD2 ASN 10 HD22 ASN 10 6.498 -17.082 -17.082 80 H LEU 11 HN LEU 11 3.414 -13.154 -13.154 81 HA LEU 11 HA LEU 11 1.953 -14.015 -14.015 82 1HB LEU 11 HB2 LEU 11 4.812 -14.237 -14.237 83 2HB LEU 11 HB1 LEU 11 4.269 -12.913 -12.913 84 HG LEU 11 HG LEU 11 2.712 -15.476 -15.476 85 1HD1 LEU 11 HD13 LEU 11 5.344 -15.020 -15.020 86 2HD1 LEU 11 HD12 LEU 11 4.229 -16.348 -16.348 87 3HD1 LEU 11 HD11 LEU 11 5.032 -16.234 -16.234 88 1HD2 LEU 11 HD23 LEU 11 1.987 -13.442 -13.442 89 2HD2 LEU 11 HD22 LEU 11 2.344 -14.796 -14.796 90 3HD2 LEU 11 HD21 LEU 11 3.506 -13.482 -13.482 91 H GLY 12 HN GLY 12 4.416 -11.555 -11.555 92 1HA GLY 12 HA2 GLY 12 2.479 -9.401 -9.401 93 2HA GLY 12 HA1 GLY 12 3.420 -9.286 -9.286 94 H LYS 13 HN LYS 13 3.577 -9.140 -9.140 95 HA LYS 13 HA LYS 13 6.405 -8.999 -8.999 96 1HB LYS 13 HB2 LYS 13 4.381 -9.129 -9.129 97 2HB LYS 13 HB1 LYS 13 4.608 -7.383 -7.383 98 1HG LYS 13 HG2 LYS 13 6.894 -9.342 -9.342 99 2HG LYS 13 HG1 LYS 13 5.928 -8.746 -8.746 100 1HD LYS 13 HD2 LYS 13 7.434 -6.950 -6.950 101 2HD LYS 13 HD1 LYS 13 8.057 -7.456 -7.456 102 1HE LYS 13 HE2 LYS 13 6.762 -5.969 -5.969 103 2HE LYS 13 HE1 LYS 13 5.341 -6.325 -6.325 104 1HZ LYS 13 HZ2 LYS 13 7.622 -4.657 -4.657 105 2HZ LYS 13 HZ1 LYS 13 6.190 -4.031 -4.031 106 3HZ LYS 13 HZ3 LYS 13 6.136 -4.894 -4.894 107 H HIS 14 HN HIS 14 7.465 -7.644 -7.644 108 HA HIS 14 HA HIS 14 8.198 -5.694 -5.694 109 1HB HIS 14 HB2 HIS 14 8.732 -5.449 -5.449 110 2HB HIS 14 HB1 HIS 14 7.473 -4.217 -4.217 111 HD1 HIS 14 HD1 HIS 14 8.119 -1.952 -1.952 112 HD2 HIS 14 HD2 HIS 14 10.909 -4.872 -4.872 113 HE1 HIS 14 HE1 HIS 14 10.045 -0.743 -0.743 114 H LEU 15 HN LEU 15 5.472 -6.255 -6.255 115 HA LEU 15 HA LEU 15 4.126 -3.606 -3.606 116 1HB LEU 15 HB2 LEU 15 3.186 -6.398 -6.398 117 2HB LEU 15 HB1 LEU 15 2.235 -4.993 -4.993 118 HG LEU 15 HG LEU 15 3.187 -5.489 -5.489 119 1HD1 LEU 15 HD12 LEU 15 0.493 -6.039 -6.039 120 2HD1 LEU 15 HD11 LEU 15 0.844 -6.140 -6.140 121 3HD1 LEU 15 HD13 LEU 15 1.628 -7.249 -7.249 122 1HD2 LEU 15 HD21 LEU 15 2.514 -3.119 -3.119 123 2HD2 LEU 15 HD23 LEU 15 1.908 -3.633 -3.633 124 3HD2 LEU 15 HD22 LEU 15 0.875 -3.744 -3.744 125 H ASN 16 HN ASN 16 5.893 -2.828 -2.828 126 HA ASN 16 HA ASN 16 5.641 -3.529 -3.529 127 1HB ASN 16 HB2 ASN 16 7.823 -1.857 -1.857 128 2HB ASN 16 HB1 ASN 16 7.843 -2.603 -2.603 129 1HD2 ASN 16 HD21 ASN 16 7.919 -5.070 -5.070 130 2HD2 ASN 16 HD22 ASN 16 8.636 -5.875 -5.875 131 H SER 17 HN SER 17 5.929 -0.700 -0.700 132 HA SER 17 HA SER 17 3.911 0.755 0.755 133 1HB SER 17 HB2 SER 17 6.702 1.180 1.180 134 2HB SER 17 HB1 SER 17 6.043 2.640 2.640 135 HG SER 17 HG SER 17 5.769 1.984 1.984 136 H MET 18 HN MET 18 3.132 2.609 2.609 137 HA MET 18 HA MET 18 2.660 3.919 3.919 138 1HB MET 18 HB2 MET 18 5.354 3.908 3.908 139 2HB MET 18 HB1 MET 18 5.000 2.962 2.962 140 1HG MET 18 HG2 MET 18 4.782 5.002 5.002 141 2HG MET 18 HG1 MET 18 3.179 4.985 4.985 142 1HE MET 18 HE3 MET 18 2.377 6.995 6.995 143 2HE MET 18 HE2 MET 18 2.631 6.015 6.015 144 3HE MET 18 HE1 MET 18 3.066 7.722 7.722 145 H GLU 19 HN GLU 19 4.268 0.952 0.952 146 HA GLU 19 HA GLU 19 2.352 0.370 0.370 147 1HB GLU 19 HB2 GLU 19 4.414 -1.228 -1.228 148 2HB GLU 19 HB1 GLU 19 3.255 -2.068 -2.068 149 1HG GLU 19 HG2 GLU 19 3.929 -0.385 -0.385 150 2HG GLU 19 HG1 GLU 19 5.310 -0.013 -0.013 151 H ARG 20 HN ARG 20 2.452 -0.505 -0.505 152 HA ARG 20 HA ARG 20 -0.091 -1.997 -1.997 153 1HB ARG 20 HB2 ARG 20 0.351 -2.859 -2.859 154 2HB ARG 20 HB1 ARG 20 1.651 -3.231 -3.231 155 1HG ARG 20 HG2 ARG 20 3.132 -2.140 -2.140 156 2HG ARG 20 HG1 ARG 20 2.150 -0.679 -0.679 157 1HD ARG 20 HD2 ARG 20 1.095 -2.850 -2.850 158 2HD ARG 20 HD1 ARG 20 2.632 -2.172 -2.172 159 HE ARG 20 HE ARG 20 0.084 -0.649 -0.649 160 1HH1 ARG 20 HH11 ARG 20 1.357 -0.949 -0.949 161 2HH1 ARG 20 HH12 ARG 20 2.248 0.525 0.525 162 1HH2 ARG 20 HH21 ARG 20 2.113 1.296 1.296 163 2HH2 ARG 20 HH22 ARG 20 2.685 1.806 1.806 164 H VAL 21 HN VAL 21 1.045 0.946 0.946 165 HA VAL 21 HA VAL 21 -1.259 1.266 1.266 166 HB VAL 21 HB VAL 21 0.761 2.690 2.690 167 1HG1 VAL 21 HG11 VAL 21 1.038 2.826 2.826 168 2HG1 VAL 21 HG13 VAL 21 -0.094 4.169 4.169 169 3HG1 VAL 21 HG12 VAL 21 1.441 4.257 4.257 170 1HG2 VAL 21 HG22 VAL 21 -1.475 3.525 3.525 171 2HG2 VAL 21 HG21 VAL 21 -0.348 4.816 4.816 172 3HG2 VAL 21 HG23 VAL 21 -1.642 4.383 4.383 173 H GLU 22 HN GLU 22 -0.645 2.243 2.243 174 HA GLU 22 HA GLU 22 -3.300 3.364 3.364 175 1HB GLU 22 HB2 GLU 22 -1.046 2.497 2.497 176 2HB GLU 22 HB1 GLU 22 -2.608 2.981 2.981 177 1HG GLU 22 HG2 GLU 22 -1.970 5.134 5.134 178 2HG GLU 22 HG1 GLU 22 -1.900 4.964 4.964 179 H TRP 23 HN TRP 23 -1.770 0.163 0.163 180 HA TRP 23 HA TRP 23 -3.931 -1.104 -1.104 181 1HB TRP 23 HB2 TRP 23 -2.324 -2.689 -2.689 182 2HB TRP 23 HB1 TRP 23 -1.369 -1.839 -1.839 183 HD1 TRP 23 HD1 TRP 23 -0.518 -3.592 -3.592 184 HE1 TRP 23 HE1 TRP 23 -1.520 -5.605 -5.605 185 HE3 TRP 23 HE3 TRP 23 -5.110 -3.592 -3.592 186 HZ2 TRP 23 HZ2 TRP 23 -3.969 -7.051 -7.051 187 HZ3 TRP 23 HZ3 TRP 23 -6.801 -5.283 -5.283 188 HH2 TRP 23 HH2 TRP 23 -6.232 -7.026 -7.026 189 H LEU 24 HN LEU 24 -3.231 -0.788 -0.788 190 HA LEU 24 HA LEU 24 -5.493 -2.207 -2.207 191 1HB LEU 24 HB2 LEU 24 -3.508 -0.304 -0.304 192 2HB LEU 24 HB1 LEU 24 -5.050 -0.298 -0.298 193 HG LEU 24 HG LEU 24 -3.322 -1.934 -1.934 194 1HD1 LEU 24 HD11 LEU 24 -6.022 -2.903 -2.903 195 2HD1 LEU 24 HD13 LEU 24 -5.021 -3.829 -3.829 196 3HD1 LEU 24 HD12 LEU 24 -5.635 -2.244 -2.244 197 1HD2 LEU 24 HD22 LEU 24 -2.546 -2.663 -2.663 198 2HD2 LEU 24 HD21 LEU 24 -2.899 -3.987 -3.987 199 3HD2 LEU 24 HD23 LEU 24 -4.058 -3.554 -3.554 200 H ARG 25 HN ARG 25 -5.303 1.102 1.102 201 HA ARG 25 HA ARG 25 -7.793 2.087 2.087 202 1HB ARG 25 HB2 ARG 25 -5.959 2.869 2.869 203 2HB ARG 25 HB1 ARG 25 -7.645 3.295 3.295 204 1HG ARG 25 HG2 ARG 25 -6.932 5.164 5.164 205 2HG ARG 25 HG1 ARG 25 -7.507 4.160 4.160 206 1HD ARG 25 HD2 ARG 25 -4.816 3.397 3.397 207 2HD ARG 25 HD1 ARG 25 -4.853 5.155 5.155 208 HE ARG 25 HE ARG 25 -5.468 5.038 5.038 209 1HH1 ARG 25 HH11 ARG 25 -7.522 2.931 2.931 210 2HH1 ARG 25 HH12 ARG 25 -6.731 1.607 1.607 211 1HH2 ARG 25 HH21 ARG 25 -3.534 2.922 2.922 212 2HH2 ARG 25 HH22 ARG 25 -4.456 1.611 1.611 213 H LYS 26 HN LYS 26 -6.981 0.329 0.329 214 HA LYS 26 HA LYS 26 -9.708 0.071 0.071 215 1HB LYS 26 HB2 LYS 26 -7.718 -0.157 -0.157 216 2HB LYS 26 HB1 LYS 26 -7.274 -1.634 -1.634 217 1HG LYS 26 HG2 LYS 26 -8.446 -2.263 -2.263 218 2HG LYS 26 HG1 LYS 26 -9.505 -2.607 -2.607 219 1HD LYS 26 HD2 LYS 26 -10.099 0.050 0.050 220 2HD LYS 26 HD1 LYS 26 -9.910 -0.777 -0.777 221 1HE LYS 26 HE2 LYS 26 -11.478 -2.541 -2.541 222 2HE LYS 26 HE1 LYS 26 -11.702 -1.659 -1.659 223 1HZ LYS 26 HZ1 LYS 26 -12.524 0.234 0.234 224 2HZ LYS 26 HZ3 LYS 26 -12.368 -0.676 -0.676 225 3HZ LYS 26 HZ2 LYS 26 -13.473 -1.157 -1.157 226 H LYS 27 HN LYS 27 -7.565 -1.916 -1.916 227 HA LYS 27 HA LYS 27 -9.113 -4.286 -4.286 228 1HB LYS 27 HB2 LYS 27 -6.766 -3.768 -3.768 229 2HB LYS 27 HB1 LYS 27 -7.607 -3.043 -3.043 230 1HG LYS 27 HG2 LYS 27 -8.854 -5.230 -5.230 231 2HG LYS 27 HG1 LYS 27 -7.780 -5.923 -5.923 232 1HD LYS 27 HD2 LYS 27 -5.908 -4.850 -4.850 233 2HD LYS 27 HD1 LYS 27 -7.167 -5.036 -5.036 234 1HE LYS 27 HE2 LYS 27 -6.217 -7.285 -7.285 235 2HE LYS 27 HE1 LYS 27 -5.591 -6.998 -6.998 236 1HZ LYS 27 HZ2 LYS 27 -7.890 -7.210 -7.210 237 2HZ LYS 27 HZ1 LYS 27 -8.410 -7.626 -7.626 238 3HZ LYS 27 HZ3 LYS 27 -7.324 -8.632 -8.632 239 H LEU 28 HN LEU 28 -9.371 -1.214 -1.214 240 HA LEU 28 HA LEU 28 -11.460 -2.182 -2.182 241 1HB LEU 28 HB2 LEU 28 -10.076 0.384 0.384 242 2HB LEU 28 HB1 LEU 28 -11.754 0.564 0.564 243 HG LEU 28 HG LEU 28 -10.223 0.569 0.569 244 1HD1 LEU 28 HD12 LEU 28 -12.584 -0.445 -0.445 245 2HD1 LEU 28 HD11 LEU 28 -11.784 -2.017 -2.017 246 3HD1 LEU 28 HD13 LEU 28 -11.494 -0.884 -0.884 247 1HD2 LEU 28 HD21 LEU 28 -8.531 -0.987 -0.987 248 2HD2 LEU 28 HD23 LEU 28 -8.899 -1.343 -1.343 249 3HD2 LEU 28 HD22 LEU 28 -9.613 -2.320 -2.320 250 H GLN 29 HN GLN 29 -11.598 0.115 0.115 251 HA GLN 29 HA GLN 29 -14.455 0.250 0.250 252 1HB GLN 29 HB2 GLN 29 -14.206 1.263 1.263 253 2HB GLN 29 HB1 GLN 29 -12.987 1.907 1.907 254 1HG GLN 29 HG2 GLN 29 -11.411 0.109 0.109 255 2HG GLN 29 HG1 GLN 29 -12.612 -0.154 -0.154 256 1HE2 GLN 29 HE21 GLN 29 -10.644 2.512 2.512 257 2HE2 GLN 29 HE22 GLN 29 -10.513 3.385 3.385 258 H ASP 30 HN ASP 30 -12.367 -2.323 -2.323 259 HA ASP 30 HA ASP 30 -14.557 -3.412 -3.412 260 1HB ASP 30 HB2 ASP 30 -11.936 -3.279 -3.279 261 2HB ASP 30 HB1 ASP 30 -11.940 -4.832 -4.832 262 H VAL 31 HN VAL 31 -12.253 -4.723 -4.723 263 HA VAL 31 HA VAL 31 -13.845 -7.079 -7.079 264 HB VAL 31 HB VAL 31 -11.770 -5.837 -5.837 265 1HG1 VAL 31 HG13 VAL 31 -12.933 -8.625 -8.625 266 2HG1 VAL 31 HG12 VAL 31 -11.486 -8.258 -8.258 267 3HG1 VAL 31 HG11 VAL 31 -13.037 -7.549 -7.549 268 1HG2 VAL 31 HG21 VAL 31 -11.485 -7.740 -7.740 269 2HG2 VAL 31 HG23 VAL 31 -10.700 -6.175 -6.175 270 3HG2 VAL 31 HG22 VAL 31 -10.236 -7.537 -7.537 271 H HIS 32 HN HIS 32 -13.414 -4.086 -4.086 272 HA HIS 32 HA HIS 32 -15.444 -4.834 -4.834 273 1HB HIS 32 HB2 HIS 32 -13.569 -3.128 -3.128 274 2HB HIS 32 HB1 HIS 32 -14.533 -2.002 -2.002 275 HD1 HIS 32 HD1 HIS 32 -16.713 -1.093 -1.093 276 HD2 HIS 32 HD2 HIS 32 -14.656 -3.718 -3.718 277 HE1 HIS 32 HE1 HIS 32 -17.787 -0.895 -0.895 278 H ASN 33 HN ASN 33 -15.515 -2.728 -2.728 279 HA ASN 33 HA ASN 33 -18.491 -2.564 -2.564 280 1HB ASN 33 HB2 ASN 33 -16.641 -0.742 -0.742 281 2HB ASN 33 HB1 ASN 33 -18.374 -0.521 -0.521 282 1HD2 ASN 33 HD21 ASN 33 -19.129 -0.052 -0.052 283 2HD2 ASN 33 HD22 ASN 33 -18.044 0.651 0.651 284 H PHE 34 HN PHE 34 -17.958 -4.942 -4.942 285 HA PHE 34 HA PHE 34 -17.647 -4.931 -4.931 286 1HB PHE 34 HB2 PHE 34 -16.849 -6.794 -6.794 287 2HB PHE 34 HB1 PHE 34 -18.525 -7.330 -7.330 288 HD1 PHE 34 HD1 PHE 34 -15.462 -6.826 -6.826 289 HD2 PHE 34 HD2 PHE 34 -19.494 -8.310 -8.310 290 HE1 PHE 34 HE1 PHE 34 -15.058 -7.958 -7.958 291 HE2 PHE 34 HE2 PHE 34 -19.087 -9.445 -9.445 292 HZ PHE 34 HZ PHE 34 -16.868 -9.270 -9.270 293 H VAL 35 HN VAL 35 -20.230 -6.092 -6.092 294 HA VAL 35 HA VAL 35 -22.222 -5.537 -5.537 295 HB VAL 35 HB VAL 35 -22.031 -7.917 -7.917 296 1HG1 VAL 35 HG11 VAL 35 -21.608 -7.315 -7.315 297 2HG1 VAL 35 HG13 VAL 35 -23.318 -6.902 -6.902 298 3HG1 VAL 35 HG12 VAL 35 -22.833 -8.556 -8.556 299 1HG2 VAL 35 HG21 VAL 35 -24.105 -7.039 -7.039 300 2HG2 VAL 35 HG23 VAL 35 -24.456 -8.268 -8.268 301 3HG2 VAL 35 HG22 VAL 35 -24.686 -6.560 -6.560 302 H ALA 36 HN ALA 36 -21.527 -4.981 -4.981 303 HA ALA 36 HA ALA 36 -22.233 -3.303 -3.303 304 1HB ALA 36 HB1 ALA 36 -22.351 -1.933 -1.933 305 2HB ALA 36 HB3 ALA 36 -24.092 -2.100 -2.100 306 3HB ALA 36 HB2 ALA 36 -23.120 -1.305 -1.305 307 H LEU 37 HN LEU 37 -25.110 -4.049 -4.049 308 HA LEU 37 HA LEU 37 -26.418 -5.232 -5.232 309 1HB LEU 37 HB2 LEU 37 -28.590 -4.047 -4.047 310 2HB LEU 37 HB1 LEU 37 -27.389 -3.092 -3.092 311 HG LEU 37 HG LEU 37 -26.903 -2.997 -2.997 312 1HD1 LEU 37 HD13 LEU 37 -29.372 -3.404 -3.404 313 2HD1 LEU 37 HD12 LEU 37 -29.594 -1.965 -1.965 314 3HD1 LEU 37 HD11 LEU 37 -28.913 -1.820 -1.820 315 1HD2 LEU 37 HD22 LEU 37 -26.049 -1.400 -1.400 316 2HD2 LEU 37 HD21 LEU 37 -26.959 -0.585 -0.585 317 3HD2 LEU 37 HD23 LEU 37 -27.703 -0.864 -0.864 318 H GLY 38 HN GLY 38 -26.668 -4.771 -4.771 319 1HA GLY 38 HA2 GLY 38 -27.126 -6.422 -6.422 320 2HA GLY 38 HA1 GLY 38 -27.323 -7.604 -7.604 321 H ALA 39 HN ALA 39 -28.986 -4.532 -4.532 322 HA ALA 39 HA ALA 39 -31.521 -5.921 -5.921 323 1HB ALA 39 HB3 ALA 39 -31.405 -5.748 -5.748 324 2HB ALA 39 HB2 ALA 39 -31.362 -3.994 -3.994 325 3HB ALA 39 HB1 ALA 39 -32.779 -4.899 -4.899 Start of MODEL 4 1 1H SER 1 HT2 SER 1 19.230 1.878 1.878 2 2H SER 1 HT1 SER 1 18.079 2.542 2.542 3 3H SER 1 HT3 SER 1 19.709 2.992 2.992 4 HA SER 1 HA SER 1 18.445 4.750 4.750 5 1HB SER 1 HB2 SER 1 17.696 2.488 2.488 6 2HB SER 1 HB1 SER 1 17.593 4.171 4.171 7 HG SER 1 HG SER 1 15.626 3.546 3.546 8 H VAL 2 HN VAL 2 19.686 6.117 6.117 9 HA VAL 2 HA VAL 2 22.347 5.210 5.210 10 HB VAL 2 HB VAL 2 22.680 7.512 7.512 11 1HG1 VAL 2 HG12 VAL 2 23.014 6.983 6.983 12 2HG1 VAL 2 HG11 VAL 2 21.350 7.477 7.477 13 3HG1 VAL 2 HG13 VAL 2 22.526 8.657 8.657 14 1HG2 VAL 2 HG21 VAL 2 19.785 7.941 7.941 15 2HG2 VAL 2 HG23 VAL 2 20.394 7.960 7.960 16 3HG2 VAL 2 HG22 VAL 2 20.899 9.205 9.205 17 H SER 3 HN SER 3 19.359 5.851 5.851 18 HA SER 3 HA SER 3 20.755 4.906 4.906 19 1HB SER 3 HB2 SER 3 19.661 7.261 7.261 20 2HB SER 3 HB1 SER 3 18.128 6.398 6.398 21 HG SER 3 HG SER 3 20.187 6.573 6.573 22 H GLU 4 HN GLU 4 18.948 3.891 3.891 23 HA GLU 4 HA GLU 4 17.898 1.524 1.524 24 1HB GLU 4 HB2 GLU 4 18.894 1.656 1.656 25 2HB GLU 4 HB1 GLU 4 17.344 2.338 2.338 26 1HG GLU 4 HG2 GLU 4 16.828 0.009 0.009 27 2HG GLU 4 HG1 GLU 4 18.022 -0.419 -0.419 28 H ILE 5 HN ILE 5 16.582 4.661 4.661 29 HA ILE 5 HA ILE 5 14.529 5.608 5.608 30 HB ILE 5 HB ILE 5 13.452 2.839 2.839 31 1HG1 ILE 5 HG12 ILE 5 15.365 3.156 3.156 32 2HG1 ILE 5 HG11 ILE 5 13.908 3.433 3.433 33 1HG2 ILE 5 HG23 ILE 5 12.566 5.638 5.638 34 2HG2 ILE 5 HG22 ILE 5 11.901 4.182 4.182 35 3HG2 ILE 5 HG21 ILE 5 11.708 4.459 4.459 36 1HD1 ILE 5 HD11 ILE 5 14.241 5.937 5.937 37 2HD1 ILE 5 HD13 ILE 5 15.868 5.477 5.477 38 3HD1 ILE 5 HD12 ILE 5 15.353 5.215 5.215 39 H GLN 6 HN GLN 6 14.036 2.446 2.446 40 HA GLN 6 HA GLN 6 13.063 1.887 1.887 41 1HB GLN 6 HB2 GLN 6 14.027 4.654 4.654 42 2HB GLN 6 HB1 GLN 6 12.851 4.020 4.020 43 1HG GLN 6 HG2 GLN 6 15.253 2.384 2.384 44 2HG GLN 6 HG1 GLN 6 15.366 3.577 3.577 45 1HE2 GLN 6 HE21 GLN 6 14.284 0.355 0.355 46 2HE2 GLN 6 HE22 GLN 6 13.566 0.026 0.026 47 H LEU 7 HN LEU 7 11.635 5.185 5.185 48 HA LEU 7 HA LEU 7 9.036 4.383 4.383 49 1HB LEU 7 HB2 LEU 7 10.219 6.799 6.799 50 2HB LEU 7 HB1 LEU 7 8.513 6.572 6.572 51 HG LEU 7 HG LEU 7 8.838 7.947 7.947 52 1HD1 LEU 7 HD13 LEU 7 6.884 6.315 6.315 53 2HD1 LEU 7 HD12 LEU 7 7.735 5.262 5.262 54 3HD1 LEU 7 HD11 LEU 7 7.215 6.867 6.867 55 1HD2 LEU 7 HD23 LEU 7 10.994 6.808 6.808 56 2HD2 LEU 7 HD22 LEU 7 9.848 7.061 7.061 57 3HD2 LEU 7 HD21 LEU 7 10.020 5.462 5.462 58 H MET 8 HN MET 8 9.989 5.226 5.226 59 HA MET 8 HA MET 8 7.620 4.029 4.029 60 1HB MET 8 HB2 MET 8 10.056 5.353 5.353 61 2HB MET 8 HB1 MET 8 9.467 4.087 4.087 62 1HG MET 8 HG2 MET 8 7.830 5.448 5.448 63 2HG MET 8 HG1 MET 8 7.209 5.599 5.599 64 1HE MET 8 HE3 MET 8 7.780 6.988 6.988 65 2HE MET 8 HE2 MET 8 9.476 7.458 7.458 66 3HE MET 8 HE1 MET 8 8.240 8.685 8.685 67 H HIS 9 HN HIS 9 10.709 2.679 2.679 68 HA HIS 9 HA HIS 9 10.544 0.269 0.269 69 1HB HIS 9 HB2 HIS 9 12.686 1.248 1.248 70 2HB HIS 9 HB1 HIS 9 12.161 0.776 0.776 71 HD1 HIS 9 HD1 HIS 9 14.683 -0.479 -0.479 72 HD2 HIS 9 HD2 HIS 9 11.125 -2.179 -2.179 73 HE1 HIS 9 HE1 HIS 9 15.188 -2.909 -2.909 74 H ASN 10 HN ASN 10 10.019 0.989 0.989 75 HA ASN 10 HA ASN 10 8.344 -1.488 -1.488 76 1HB ASN 10 HB2 ASN 10 9.806 -0.322 -0.322 77 2HB ASN 10 HB1 ASN 10 9.213 -1.963 -1.963 78 1HD2 ASN 10 HD21 ASN 10 11.932 0.195 0.195 79 2HD2 ASN 10 HD22 ASN 10 12.934 -0.967 -0.967 80 H LEU 11 HN LEU 11 6.320 -0.551 -0.551 81 HA LEU 11 HA LEU 11 5.453 1.326 1.326 82 1HB LEU 11 HB2 LEU 11 3.941 2.458 2.458 83 2HB LEU 11 HB1 LEU 11 5.650 2.731 2.731 84 HG LEU 11 HG LEU 11 4.899 0.368 0.368 85 1HD1 LEU 11 HD11 LEU 11 2.574 1.193 1.193 86 2HD1 LEU 11 HD13 LEU 11 3.076 2.737 2.737 87 3HD1 LEU 11 HD12 LEU 11 3.162 1.270 1.270 88 1HD2 LEU 11 HD23 LEU 11 6.695 1.968 1.968 89 2HD2 LEU 11 HD22 LEU 11 5.586 1.721 1.721 90 3HD2 LEU 11 HD21 LEU 11 5.476 3.187 3.187 91 H GLY 12 HN GLY 12 3.902 0.311 0.311 92 1HA GLY 12 HA2 GLY 12 2.184 -1.182 -1.182 93 2HA GLY 12 HA1 GLY 12 1.511 -0.865 -0.865 94 H LYS 13 HN LYS 13 4.600 -2.455 -2.455 95 HA LYS 13 HA LYS 13 3.729 -4.877 -4.877 96 1HB LYS 13 HB2 LYS 13 5.551 -3.294 -3.294 97 2HB LYS 13 HB1 LYS 13 6.598 -3.976 -3.976 98 1HG LYS 13 HG2 LYS 13 5.673 -6.279 -6.279 99 2HG LYS 13 HG1 LYS 13 5.393 -5.297 -5.297 100 1HD LYS 13 HD2 LYS 13 8.054 -5.332 -5.332 101 2HD LYS 13 HD1 LYS 13 7.674 -6.454 -6.454 102 1HE LYS 13 HE2 LYS 13 7.656 -4.789 -4.789 103 2HE LYS 13 HE1 LYS 13 7.211 -3.527 -3.527 104 1HZ LYS 13 HZ2 LYS 13 9.452 -3.711 -3.711 105 2HZ LYS 13 HZ1 LYS 13 9.868 -4.844 -4.844 106 3HZ LYS 13 HZ3 LYS 13 9.490 -3.251 -3.251 107 H HIS 14 HN HIS 14 6.204 -3.919 -3.919 108 HA HIS 14 HA HIS 14 6.239 -6.671 -6.671 109 1HB HIS 14 HB2 HIS 14 7.690 -4.210 -4.210 110 2HB HIS 14 HB1 HIS 14 8.009 -5.873 -5.873 111 HD1 HIS 14 HD1 HIS 14 8.813 -3.362 -3.362 112 HD2 HIS 14 HD2 HIS 14 9.081 -7.507 -7.507 113 HE1 HIS 14 HE1 HIS 14 10.356 -4.151 -4.151 114 H LEU 15 HN LEU 15 4.650 -3.650 -3.650 115 HA LEU 15 HA LEU 15 3.186 -3.063 -3.063 116 1HB LEU 15 HB2 LEU 15 2.961 -6.070 -6.070 117 2HB LEU 15 HB1 LEU 15 1.959 -4.938 -4.938 118 HG LEU 15 HG LEU 15 2.160 -5.084 -5.084 119 1HD1 LEU 15 HD12 LEU 15 0.924 -6.966 -6.966 120 2HD1 LEU 15 HD11 LEU 15 -0.131 -5.795 -5.795 121 3HD1 LEU 15 HD13 LEU 15 -0.126 -5.928 -5.928 122 1HD2 LEU 15 HD23 LEU 15 0.705 -3.235 -3.235 123 2HD2 LEU 15 HD22 LEU 15 1.654 -2.834 -2.834 124 3HD2 LEU 15 HD21 LEU 15 0.058 -3.554 -3.554 125 H ASN 16 HN ASN 16 5.038 -2.093 -2.093 126 HA ASN 16 HA ASN 16 5.856 -3.460 -3.460 127 1HB ASN 16 HB2 ASN 16 7.527 -1.401 -1.401 128 2HB ASN 16 HB1 ASN 16 8.027 -2.441 -2.441 129 1HD2 ASN 16 HD21 ASN 16 7.372 -4.996 -4.996 130 2HD2 ASN 16 HD22 ASN 16 8.044 -5.392 -5.392 131 H SER 17 HN SER 17 5.828 -0.112 -0.112 132 HA SER 17 HA SER 17 4.334 0.786 0.786 133 1HB SER 17 HB2 SER 17 6.899 1.987 1.987 134 2HB SER 17 HB1 SER 17 5.824 2.855 2.855 135 HG SER 17 HG SER 17 6.289 1.457 1.457 136 H MET 18 HN MET 18 5.753 2.321 2.321 137 HA MET 18 HA MET 18 3.415 3.993 3.993 138 1HB MET 18 HB2 MET 18 5.891 4.314 4.314 139 2HB MET 18 HB1 MET 18 5.383 3.300 3.300 140 1HG MET 18 HG2 MET 18 3.302 5.082 5.082 141 2HG MET 18 HG1 MET 18 4.660 6.094 6.094 142 1HE MET 18 HE2 MET 18 3.741 7.402 7.402 143 2HE MET 18 HE1 MET 18 5.458 7.602 7.602 144 3HE MET 18 HE3 MET 18 4.900 7.384 7.384 145 H GLU 19 HN GLU 19 4.409 0.781 0.781 146 HA GLU 19 HA GLU 19 2.291 0.547 0.547 147 1HB GLU 19 HB2 GLU 19 3.880 -1.691 -1.691 148 2HB GLU 19 HB1 GLU 19 3.069 -1.713 -1.713 149 1HG GLU 19 HG2 GLU 19 4.929 -0.928 -0.928 150 2HG GLU 19 HG1 GLU 19 4.965 0.468 0.468 151 H ARG 20 HN ARG 20 2.865 -0.570 -0.570 152 HA ARG 20 HA ARG 20 0.497 -2.124 -2.124 153 1HB ARG 20 HB2 ARG 20 2.336 -0.819 -0.819 154 2HB ARG 20 HB1 ARG 20 0.822 -1.527 -1.527 155 1HG ARG 20 HG2 ARG 20 2.009 -3.395 -3.395 156 2HG ARG 20 HG1 ARG 20 3.267 -2.862 -2.862 157 1HD ARG 20 HD2 ARG 20 2.128 -3.642 -3.642 158 2HD ARG 20 HD1 ARG 20 0.566 -3.634 -3.634 159 HE ARG 20 HE ARG 20 2.709 -5.598 -5.598 160 1HH1 ARG 20 HH11 ARG 20 0.306 -5.696 -5.696 161 2HH1 ARG 20 HH12 ARG 20 -0.703 -6.849 -6.849 162 1HH2 ARG 20 HH21 ARG 20 1.055 -6.689 -6.689 163 2HH2 ARG 20 HH22 ARG 20 -0.274 -7.419 -7.419 164 H VAL 21 HN VAL 21 1.030 1.231 1.231 165 HA VAL 21 HA VAL 21 -1.532 1.850 1.850 166 HB VAL 21 HB VAL 21 0.380 3.401 3.401 167 1HG1 VAL 21 HG12 VAL 21 1.108 2.794 2.794 168 2HG1 VAL 21 HG11 VAL 21 -0.027 4.028 4.028 169 3HG1 VAL 21 HG13 VAL 21 1.326 4.465 4.465 170 1HG2 VAL 21 HG23 VAL 21 -2.092 4.225 4.225 171 2HG2 VAL 21 HG22 VAL 21 -0.813 5.422 5.422 172 3HG2 VAL 21 HG21 VAL 21 -1.702 4.833 4.833 173 H GLU 22 HN GLU 22 -0.501 1.766 1.766 174 HA GLU 22 HA GLU 22 -3.006 2.731 2.731 175 1HB GLU 22 HB2 GLU 22 -0.931 2.822 2.822 176 2HB GLU 22 HB1 GLU 22 -0.753 1.075 1.075 177 1HG GLU 22 HG2 GLU 22 -3.352 1.930 1.930 178 2HG GLU 22 HG1 GLU 22 -1.975 2.424 2.424 179 H TRP 23 HN TRP 23 -1.624 -0.525 -0.525 180 HA TRP 23 HA TRP 23 -3.731 -2.124 -2.124 181 1HB TRP 23 HB2 TRP 23 -1.925 -3.467 -3.467 182 2HB TRP 23 HB1 TRP 23 -1.534 -2.514 -2.514 183 HD1 TRP 23 HD1 TRP 23 -4.463 -4.791 -4.791 184 HE1 TRP 23 HE1 TRP 23 -5.141 -6.268 -6.268 185 HE3 TRP 23 HE3 TRP 23 -1.212 -3.054 -3.054 186 HZ2 TRP 23 HZ2 TRP 23 -4.413 -6.638 -6.638 187 HZ3 TRP 23 HZ3 TRP 23 -1.262 -3.943 -3.943 188 HH2 TRP 23 HH2 TRP 23 -2.832 -5.743 -5.743 189 H LEU 24 HN LEU 24 -3.316 -0.745 -0.745 190 HA LEU 24 HA LEU 24 -5.630 -1.843 -1.843 191 1HB LEU 24 HB2 LEU 24 -4.095 0.709 0.709 192 2HB LEU 24 HB1 LEU 24 -5.580 0.390 0.390 193 HG LEU 24 HG LEU 24 -3.978 -0.504 -0.504 194 1HD1 LEU 24 HD13 LEU 24 -5.663 -2.294 -2.294 195 2HD1 LEU 24 HD12 LEU 24 -4.419 -2.923 -2.923 196 3HD1 LEU 24 HD11 LEU 24 -4.151 -2.916 -2.916 197 1HD2 LEU 24 HD22 LEU 24 -2.093 -0.119 -0.119 198 2HD2 LEU 24 HD21 LEU 24 -1.964 -1.682 -1.682 199 3HD2 LEU 24 HD23 LEU 24 -2.520 -1.590 -1.590 200 H ARG 25 HN ARG 25 -5.277 1.174 1.174 201 HA ARG 25 HA ARG 25 -7.942 2.166 2.166 202 1HB ARG 25 HB2 ARG 25 -5.765 2.495 2.495 203 2HB ARG 25 HB1 ARG 25 -7.365 3.159 3.159 204 1HG ARG 25 HG2 ARG 25 -7.152 4.787 4.787 205 2HG ARG 25 HG1 ARG 25 -6.284 3.730 3.730 206 1HD ARG 25 HD2 ARG 25 -4.348 3.908 3.908 207 2HD ARG 25 HD1 ARG 25 -5.207 5.359 5.359 208 HE ARG 25 HE ARG 25 -3.898 4.973 4.973 209 1HH1 ARG 25 HH11 ARG 25 -3.107 7.272 7.272 210 2HH1 ARG 25 HH12 ARG 25 -4.056 8.572 8.572 211 1HH2 ARG 25 HH21 ARG 25 -6.305 6.469 6.469 212 2HH2 ARG 25 HH22 ARG 25 -5.881 8.112 8.112 213 H LYS 26 HN LYS 26 -6.535 -0.085 -0.085 214 HA LYS 26 HA LYS 26 -9.017 -0.451 -0.451 215 1HB LYS 26 HB2 LYS 26 -6.310 -1.722 -1.722 216 2HB LYS 26 HB1 LYS 26 -7.640 -2.669 -2.669 217 1HG LYS 26 HG2 LYS 26 -6.967 -1.519 -1.519 218 2HG LYS 26 HG1 LYS 26 -8.193 -0.414 -0.414 219 1HD LYS 26 HD2 LYS 26 -5.487 0.001 0.001 220 2HD LYS 26 HD1 LYS 26 -5.621 0.316 0.316 221 1HE LYS 26 HE2 LYS 26 -7.366 1.930 1.930 222 2HE LYS 26 HE1 LYS 26 -7.546 1.471 1.471 223 1HZ LYS 26 HZ3 LYS 26 -5.253 2.231 2.231 224 2HZ LYS 26 HZ2 LYS 26 -5.172 2.762 2.762 225 3HZ LYS 26 HZ1 LYS 26 -6.268 3.480 3.480 226 H LYS 27 HN LYS 27 -7.370 -2.266 -2.266 227 HA LYS 27 HA LYS 27 -9.174 -4.478 -4.478 228 1HB LYS 27 HB2 LYS 27 -6.854 -4.215 -4.215 229 2HB LYS 27 HB1 LYS 27 -7.690 -3.347 -3.347 230 1HG LYS 27 HG2 LYS 27 -7.551 -5.627 -5.627 231 2HG LYS 27 HG1 LYS 27 -9.221 -5.373 -5.373 232 1HD LYS 27 HD2 LYS 27 -7.386 -6.285 -6.285 233 2HD LYS 27 HD1 LYS 27 -7.674 -7.458 -7.458 234 1HE LYS 27 HE2 LYS 27 -10.029 -6.018 -6.018 235 2HE LYS 27 HE1 LYS 27 -9.294 -7.328 -7.328 236 1HZ LYS 27 HZ2 LYS 27 -9.584 -8.779 -8.779 237 2HZ LYS 27 HZ1 LYS 27 -10.322 -7.510 -7.510 238 3HZ LYS 27 HZ3 LYS 27 -11.070 -8.144 -8.144 239 H LEU 28 HN LEU 28 -9.261 -1.278 -1.278 240 HA LEU 28 HA LEU 28 -11.505 -1.812 -1.812 241 1HB LEU 28 HB2 LEU 28 -10.287 0.728 0.728 242 2HB LEU 28 HB1 LEU 28 -11.719 0.764 0.764 243 HG LEU 28 HG LEU 28 -9.314 -0.793 -0.793 244 1HD1 LEU 28 HD13 LEU 28 -8.588 1.535 1.535 245 2HD1 LEU 28 HD12 LEU 28 -9.656 2.172 2.172 246 3HD1 LEU 28 HD11 LEU 28 -8.288 1.153 1.153 247 1HD2 LEU 28 HD22 LEU 28 -11.483 -0.876 -0.876 248 2HD2 LEU 28 HD21 LEU 28 -10.193 -0.169 -0.169 249 3HD2 LEU 28 HD23 LEU 28 -11.401 0.871 0.871 250 H GLN 29 HN GLN 29 -11.248 -0.369 -0.369 251 HA GLN 29 HA GLN 29 -14.154 -0.113 -0.113 252 1HB GLN 29 HB2 GLN 29 -13.722 0.800 0.800 253 2HB GLN 29 HB1 GLN 29 -12.538 1.478 1.478 254 1HG GLN 29 HG2 GLN 29 -10.928 -0.318 -0.318 255 2HG GLN 29 HG1 GLN 29 -12.098 -0.764 -0.764 256 1HE2 GLN 29 HE21 GLN 29 -12.740 1.084 1.084 257 2HE2 GLN 29 HE22 GLN 29 -11.555 2.240 2.240 258 H ASP 30 HN ASP 30 -12.094 -2.823 -2.823 259 HA ASP 30 HA ASP 30 -13.088 -4.170 -4.170 260 1HB ASP 30 HB2 ASP 30 -11.591 -4.909 -4.909 261 2HB ASP 30 HB1 ASP 30 -12.623 -6.206 -6.206 262 H VAL 31 HN VAL 31 -14.146 -4.557 -4.557 263 HA VAL 31 HA VAL 31 -16.507 -6.082 -6.082 264 HB VAL 31 HB VAL 31 -15.354 -6.263 -6.263 265 1HG1 VAL 31 HG13 VAL 31 -15.101 -3.735 -3.735 266 2HG1 VAL 31 HG12 VAL 31 -16.807 -3.707 -3.707 267 3HG1 VAL 31 HG11 VAL 31 -15.654 -4.614 -4.614 268 1HG2 VAL 31 HG21 VAL 31 -17.706 -7.036 -7.036 269 2HG2 VAL 31 HG23 VAL 31 -17.402 -6.587 -6.587 270 3HG2 VAL 31 HG22 VAL 31 -18.279 -5.485 -5.485 271 H HIS 32 HN HIS 32 -15.850 -2.630 -2.630 272 HA HIS 32 HA HIS 32 -18.536 -1.665 -1.665 273 1HB HIS 32 HB2 HIS 32 -16.543 -0.269 -0.269 274 2HB HIS 32 HB1 HIS 32 -16.094 -0.320 -0.320 275 HD1 HIS 32 HD1 HIS 32 -17.437 1.141 1.141 276 HD2 HIS 32 HD2 HIS 32 -18.818 1.390 1.390 277 HE1 HIS 32 HE1 HIS 32 -19.068 3.078 3.078 278 H ASN 33 HN ASN 33 -16.434 -2.065 -2.065 279 HA ASN 33 HA ASN 33 -18.582 -1.370 -1.370 280 1HB ASN 33 HB2 ASN 33 -15.777 -2.469 -2.469 281 2HB ASN 33 HB1 ASN 33 -16.875 -2.305 -2.305 282 1HD2 ASN 33 HD21 ASN 33 -15.138 -0.427 -0.427 283 2HD2 ASN 33 HD22 ASN 33 -15.274 1.062 1.062 284 H PHE 34 HN PHE 34 -16.955 -4.400 -4.400 285 HA PHE 34 HA PHE 34 -19.035 -5.984 -5.984 286 1HB PHE 34 HB2 PHE 34 -16.362 -6.812 -6.812 287 2HB PHE 34 HB1 PHE 34 -17.495 -7.921 -7.921 288 HD1 PHE 34 HD2 PHE 34 -17.918 -7.825 -7.825 289 HD2 PHE 34 HD1 PHE 34 -15.091 -5.188 -5.188 290 HE1 PHE 34 HE2 PHE 34 -16.993 -7.235 -7.235 291 HE2 PHE 34 HE1 PHE 34 -14.168 -4.599 -4.599 292 HZ PHE 34 HZ PHE 34 -15.118 -5.620 -5.620 293 H VAL 35 HN VAL 35 -20.690 -5.516 -5.516 294 HA VAL 35 HA VAL 35 -20.293 -6.401 -6.401 295 HB VAL 35 HB VAL 35 -22.812 -5.401 -5.401 296 1HG1 VAL 35 HG11 VAL 35 -22.147 -5.866 -5.866 297 2HG1 VAL 35 HG13 VAL 35 -23.555 -4.959 -4.959 298 3HG1 VAL 35 HG12 VAL 35 -23.399 -6.671 -6.671 299 1HG2 VAL 35 HG21 VAL 35 -20.805 -3.966 -3.966 300 2HG2 VAL 35 HG23 VAL 35 -21.047 -3.686 -3.686 301 3HG2 VAL 35 HG22 VAL 35 -22.321 -3.274 -3.274 302 H ALA 36 HN ALA 36 -22.492 -7.328 -7.328 303 HA ALA 36 HA ALA 36 -23.410 -9.377 -9.377 304 1HB ALA 36 HB2 ALA 36 -20.933 -10.095 -10.095 305 2HB ALA 36 HB1 ALA 36 -21.797 -10.929 -10.929 306 3HB ALA 36 HB3 ALA 36 -22.164 -11.293 -11.293 307 H LEU 37 HN LEU 37 -24.792 -11.194 -11.194 308 HA LEU 37 HA LEU 37 -25.826 -10.685 -10.685 309 1HB LEU 37 HB2 LEU 37 -27.178 -9.864 -9.864 310 2HB LEU 37 HB1 LEU 37 -27.898 -11.440 -11.440 311 HG LEU 37 HG LEU 37 -28.025 -10.578 -10.578 312 1HD1 LEU 37 HD12 LEU 37 -27.882 -7.994 -7.994 313 2HD1 LEU 37 HD11 LEU 37 -28.386 -8.119 -8.119 314 3HD1 LEU 37 HD13 LEU 37 -26.732 -8.523 -8.523 315 1HD2 LEU 37 HD23 LEU 37 -29.829 -9.512 -9.512 316 2HD2 LEU 37 HD22 LEU 37 -29.978 -11.082 -11.082 317 3HD2 LEU 37 HD21 LEU 37 -30.254 -9.602 -9.602 318 H GLY 38 HN GLY 38 -25.148 -12.573 -12.573 319 1HA GLY 38 HA2 GLY 38 -25.455 -14.872 -14.872 320 2HA GLY 38 HA1 GLY 38 -26.297 -15.124 -15.124 321 H ALA 39 HN ALA 39 -24.851 -14.876 -14.876 322 HA ALA 39 HA ALA 39 -22.202 -16.170 -16.170 323 1HB ALA 39 HB2 ALA 39 -23.838 -17.509 -17.509 324 2HB ALA 39 HB1 ALA 39 -23.892 -16.218 -16.218 325 3HB ALA 39 HB3 ALA 39 -22.394 -17.110 -17.110 Start of MODEL 5 1 1H SER 1 HT3 SER 1 28.853 -13.081 -13.081 2 2H SER 1 HT2 SER 1 27.155 -13.012 -13.012 3 3H SER 1 HT1 SER 1 27.965 -14.441 -14.441 4 HA SER 1 HA SER 1 28.761 -14.745 -14.745 5 1HB SER 1 HB2 SER 1 26.406 -15.495 -15.495 6 2HB SER 1 HB1 SER 1 25.798 -14.175 -14.175 7 HG SER 1 HG SER 1 25.986 -15.549 -15.549 8 H VAL 2 HN VAL 2 28.008 -14.095 -14.095 9 HA VAL 2 HA VAL 2 28.537 -11.192 -11.192 10 HB VAL 2 HB VAL 2 29.850 -12.898 -12.898 11 1HG1 VAL 2 HG13 VAL 2 27.828 -14.367 -14.367 12 2HG1 VAL 2 HG12 VAL 2 27.354 -13.166 -13.166 13 3HG1 VAL 2 HG11 VAL 2 28.879 -14.033 -14.033 14 1HG2 VAL 2 HG21 VAL 2 29.603 -10.497 -10.497 15 2HG2 VAL 2 HG23 VAL 2 29.865 -11.583 -11.583 16 3HG2 VAL 2 HG22 VAL 2 28.249 -10.966 -10.966 17 H SER 3 HN SER 3 25.979 -13.565 -13.565 18 HA SER 3 HA SER 3 24.108 -11.286 -11.286 19 1HB SER 3 HB2 SER 3 22.983 -12.753 -12.753 20 2HB SER 3 HB1 SER 3 24.526 -12.044 -12.044 21 HG SER 3 HG SER 3 25.364 -13.983 -13.983 22 H GLU 4 HN GLU 4 22.757 -11.432 -11.432 23 HA GLU 4 HA GLU 4 21.459 -14.050 -14.050 24 1HB GLU 4 HB2 GLU 4 21.745 -13.616 -13.616 25 2HB GLU 4 HB1 GLU 4 23.240 -13.990 -13.990 26 1HG GLU 4 HG2 GLU 4 22.646 -11.106 -11.106 27 2HG GLU 4 HG1 GLU 4 22.828 -11.791 -11.791 28 H ILE 5 HN ILE 5 20.358 -11.799 -11.799 29 HA ILE 5 HA ILE 5 18.459 -10.597 -10.597 30 HB ILE 5 HB ILE 5 19.817 -9.169 -9.169 31 1HG1 ILE 5 HG12 ILE 5 17.664 -7.820 -7.820 32 2HG1 ILE 5 HG11 ILE 5 16.829 -9.023 -9.023 33 1HG2 ILE 5 HG23 ILE 5 19.287 -10.778 -10.778 34 2HG2 ILE 5 HG22 ILE 5 17.732 -9.953 -9.953 35 3HG2 ILE 5 HG21 ILE 5 19.224 -9.046 -9.046 36 1HD1 ILE 5 HD11 ILE 5 19.239 -7.512 -7.512 37 2HD1 ILE 5 HD13 ILE 5 17.595 -6.907 -6.907 38 3HD1 ILE 5 HD12 ILE 5 18.062 -8.440 -8.440 39 H GLN 6 HN GLN 6 18.289 -13.448 -13.448 40 HA GLN 6 HA GLN 6 16.048 -13.627 -13.627 41 1HB GLN 6 HB2 GLN 6 17.397 -15.643 -15.643 42 2HB GLN 6 HB1 GLN 6 16.019 -16.057 -16.057 43 1HG GLN 6 HG2 GLN 6 17.724 -16.603 -16.603 44 2HG GLN 6 HG1 GLN 6 17.525 -14.906 -14.906 45 1HE2 GLN 6 HE21 GLN 6 19.382 -13.580 -13.580 46 2HE2 GLN 6 HE22 GLN 6 20.789 -14.052 -14.052 47 H LEU 7 HN LEU 7 16.397 -14.018 -14.018 48 HA LEU 7 HA LEU 7 13.633 -14.556 -14.556 49 1HB LEU 7 HB2 LEU 7 15.641 -14.838 -14.838 50 2HB LEU 7 HB1 LEU 7 15.522 -13.106 -13.106 51 HG LEU 7 HG LEU 7 12.887 -14.158 -14.158 52 1HD1 LEU 7 HD13 LEU 7 14.951 -15.740 -15.740 53 2HD1 LEU 7 HD12 LEU 7 13.206 -15.810 -15.810 54 3HD1 LEU 7 HD11 LEU 7 13.908 -16.381 -16.381 55 1HD2 LEU 7 HD23 LEU 7 14.905 -13.271 -13.271 56 2HD2 LEU 7 HD22 LEU 7 13.801 -12.216 -12.216 57 3HD2 LEU 7 HD21 LEU 7 13.165 -13.401 -13.401 58 H MET 8 HN MET 8 15.475 -11.460 -11.460 59 HA MET 8 HA MET 8 13.285 -9.754 -9.754 60 1HB MET 8 HB2 MET 8 15.829 -9.221 -9.221 61 2HB MET 8 HB1 MET 8 15.533 -8.881 -8.881 62 1HG MET 8 HG2 MET 8 13.525 -7.607 -7.607 63 2HG MET 8 HG1 MET 8 15.150 -7.120 -7.120 64 1HE MET 8 HE2 MET 8 16.564 -5.620 -5.620 65 2HE MET 8 HE1 MET 8 16.011 -4.470 -4.470 66 3HE MET 8 HE3 MET 8 15.139 -4.631 -4.631 67 H HIS 9 HN HIS 9 14.489 -10.824 -10.824 68 HA HIS 9 HA HIS 9 12.650 -9.268 -9.268 69 1HB HIS 9 HB2 HIS 9 14.376 -11.663 -11.663 70 2HB HIS 9 HB1 HIS 9 13.121 -11.263 -11.263 71 HD1 HIS 9 HD1 HIS 9 14.751 -10.412 -10.412 72 HD2 HIS 9 HD2 HIS 9 15.134 -8.390 -8.390 73 HE1 HIS 9 HE1 HIS 9 16.216 -8.396 -8.396 74 H ASN 10 HN ASN 10 12.384 -12.495 -12.495 75 HA ASN 10 HA ASN 10 9.662 -12.853 -12.853 76 1HB ASN 10 HB2 ASN 10 11.531 -14.652 -14.652 77 2HB ASN 10 HB1 ASN 10 9.856 -15.097 -15.097 78 1HD2 ASN 10 HD21 ASN 10 12.984 -14.388 -14.388 79 2HD2 ASN 10 HD22 ASN 10 12.571 -15.136 -15.136 80 H LEU 11 HN LEU 11 9.793 -10.659 -10.659 81 HA LEU 11 HA LEU 11 7.949 -11.496 -11.496 82 1HB LEU 11 HB2 LEU 11 10.748 -10.750 -10.750 83 2HB LEU 11 HB1 LEU 11 9.623 -9.722 -9.722 84 HG LEU 11 HG LEU 11 9.258 -12.713 -12.713 85 1HD1 LEU 11 HD13 LEU 11 11.111 -11.086 -11.086 86 2HD1 LEU 11 HD12 LEU 11 10.592 -12.731 -12.731 87 3HD1 LEU 11 HD11 LEU 11 11.564 -12.409 -12.409 88 1HD2 LEU 11 HD21 LEU 11 8.610 -10.480 -10.480 89 2HD2 LEU 11 HD23 LEU 11 7.459 -11.292 -11.292 90 3HD2 LEU 11 HD22 LEU 11 8.234 -12.185 -12.185 91 H GLY 12 HN GLY 12 6.681 -10.284 -10.284 92 1HA GLY 12 HA2 GLY 12 5.422 -8.386 -8.386 93 2HA GLY 12 HA1 GLY 12 6.064 -7.598 -7.598 94 H LYS 13 HN LYS 13 7.431 -8.741 -8.741 95 HA LYS 13 HA LYS 13 9.503 -6.781 -6.781 96 1HB LYS 13 HB2 LYS 13 9.248 -8.912 -8.912 97 2HB LYS 13 HB1 LYS 13 8.153 -7.973 -7.973 98 1HG LYS 13 HG2 LYS 13 10.243 -7.700 -7.700 99 2HG LYS 13 HG1 LYS 13 10.076 -6.227 -6.227 100 1HD LYS 13 HD2 LYS 13 11.359 -8.528 -8.528 101 2HD LYS 13 HD1 LYS 13 12.288 -7.802 -7.802 102 1HE LYS 13 HE2 LYS 13 12.850 -6.068 -6.068 103 2HE LYS 13 HE1 LYS 13 11.151 -5.693 -5.693 104 1HZ LYS 13 HZ2 LYS 13 11.277 -7.643 -7.643 105 2HZ LYS 13 HZ1 LYS 13 12.956 -7.397 -7.397 106 3HZ LYS 13 HZ3 LYS 13 11.939 -6.143 -6.143 107 H HIS 14 HN HIS 14 6.227 -6.756 -6.756 108 HA HIS 14 HA HIS 14 6.543 -3.818 -3.818 109 1HB HIS 14 HB2 HIS 14 5.897 -5.577 -5.577 110 2HB HIS 14 HB1 HIS 14 4.288 -5.417 -5.417 111 HD1 HIS 14 HD1 HIS 14 3.343 -2.880 -2.880 112 HD2 HIS 14 HD2 HIS 14 6.643 -3.461 -3.461 113 HE1 HIS 14 HE1 HIS 14 3.473 -0.848 -0.848 114 H LEU 15 HN LEU 15 6.138 -4.553 -4.553 115 HA LEU 15 HA LEU 15 3.642 -3.263 -3.263 116 1HB LEU 15 HB2 LEU 15 3.360 -5.974 -5.974 117 2HB LEU 15 HB1 LEU 15 3.656 -5.902 -5.902 118 HG LEU 15 HG LEU 15 1.873 -4.114 -4.114 119 1HD1 LEU 15 HD11 LEU 15 1.332 -5.000 -5.000 120 2HD1 LEU 15 HD13 LEU 15 0.288 -3.947 -3.947 121 3HD1 LEU 15 HD12 LEU 15 1.899 -3.407 -3.407 122 1HD2 LEU 15 HD21 LEU 15 1.479 -6.544 -6.544 123 2HD2 LEU 15 HD23 LEU 15 0.038 -5.690 -5.690 124 3HD2 LEU 15 HD22 LEU 15 0.925 -6.738 -6.738 125 H ASN 16 HN ASN 16 5.276 -1.902 -1.902 126 HA ASN 16 HA ASN 16 6.375 -2.960 -2.960 127 1HB ASN 16 HB2 ASN 16 7.760 -1.049 -1.049 128 2HB ASN 16 HB1 ASN 16 8.394 -1.586 -1.586 129 1HD2 ASN 16 HD21 ASN 16 7.804 -2.587 -2.587 130 2HD2 ASN 16 HD22 ASN 16 8.645 -4.057 -4.057 131 H SER 17 HN SER 17 5.940 0.204 0.204 132 HA SER 17 HA SER 17 4.628 1.230 1.230 133 1HB SER 17 HB2 SER 17 6.994 2.018 2.018 134 2HB SER 17 HB1 SER 17 6.651 2.768 2.768 135 HG SER 17 HG SER 17 5.888 3.505 3.505 136 H MET 18 HN MET 18 5.360 2.666 2.666 137 HA MET 18 HA MET 18 2.714 3.844 3.844 138 1HB MET 18 HB2 MET 18 3.369 4.517 4.517 139 2HB MET 18 HB1 MET 18 4.669 4.850 4.850 140 1HG MET 18 HG2 MET 18 5.081 2.201 2.201 141 2HG MET 18 HG1 MET 18 4.738 3.219 3.219 142 1HE MET 18 HE1 MET 18 7.155 1.751 1.751 143 2HE MET 18 HE3 MET 18 8.659 2.561 2.561 144 3HE MET 18 HE2 MET 18 7.657 1.801 1.801 145 H GLU 19 HN GLU 19 4.055 0.766 0.766 146 HA GLU 19 HA GLU 19 1.733 0.082 0.082 147 1HB GLU 19 HB2 GLU 19 3.707 -1.959 -1.959 148 2HB GLU 19 HB1 GLU 19 2.878 -1.854 -1.854 149 1HG GLU 19 HG2 GLU 19 4.826 -1.044 -1.044 150 2HG GLU 19 HG1 GLU 19 4.465 0.443 0.443 151 H ARG 20 HN ARG 20 3.028 -0.641 -0.641 152 HA ARG 20 HA ARG 20 1.082 -2.582 -2.582 153 1HB ARG 20 HB2 ARG 20 3.229 -1.187 -1.187 154 2HB ARG 20 HB1 ARG 20 1.805 -1.053 -1.053 155 1HG ARG 20 HG2 ARG 20 2.224 -3.754 -3.754 156 2HG ARG 20 HG1 ARG 20 3.515 -3.211 -3.211 157 1HD ARG 20 HD2 ARG 20 1.947 -2.764 -2.764 158 2HD ARG 20 HD1 ARG 20 0.573 -3.061 -3.061 159 HE ARG 20 HE ARG 20 2.508 -5.229 -5.229 160 1HH1 ARG 20 HH11 ARG 20 0.455 -5.836 -5.836 161 2HH1 ARG 20 HH12 ARG 20 -0.826 -6.534 -6.534 162 1HH2 ARG 20 HH21 ARG 20 0.376 -5.324 -5.324 163 2HH2 ARG 20 HH22 ARG 20 -0.872 -6.242 -6.242 164 H VAL 21 HN VAL 21 1.151 0.906 0.906 165 HA VAL 21 HA VAL 21 -1.446 1.128 1.128 166 HB VAL 21 HB VAL 21 0.248 2.936 2.936 167 1HG1 VAL 21 HG13 VAL 21 0.893 2.417 2.417 168 2HG1 VAL 21 HG12 VAL 21 -0.363 3.576 3.576 169 3HG1 VAL 21 HG11 VAL 21 1.011 4.073 4.073 170 1HG2 VAL 21 HG23 VAL 21 -2.320 3.384 3.384 171 2HG2 VAL 21 HG22 VAL 21 -1.242 4.757 4.757 172 3HG2 VAL 21 HG21 VAL 21 -2.085 4.042 4.042 173 H GLU 22 HN GLU 22 -0.426 1.142 1.142 174 HA GLU 22 HA GLU 22 -2.930 1.859 1.859 175 1HB GLU 22 HB2 GLU 22 -0.811 1.807 1.807 176 2HB GLU 22 HB1 GLU 22 -0.769 0.054 0.054 177 1HG GLU 22 HG2 GLU 22 -1.673 0.677 0.677 178 2HG GLU 22 HG1 GLU 22 -2.937 -0.079 -0.079 179 H TRP 23 HN TRP 23 -1.663 -1.320 -1.320 180 HA TRP 23 HA TRP 23 -3.727 -2.992 -2.992 181 1HB TRP 23 HB2 TRP 23 -1.953 -4.216 -4.216 182 2HB TRP 23 HB1 TRP 23 -1.843 -3.176 -3.176 183 HD1 TRP 23 HD1 TRP 23 -4.521 -5.523 -5.523 184 HE1 TRP 23 HE1 TRP 23 -5.589 -6.878 -6.878 185 HE3 TRP 23 HE3 TRP 23 -1.964 -3.583 -3.583 186 HZ2 TRP 23 HZ2 TRP 23 -5.388 -7.075 -7.075 187 HZ3 TRP 23 HZ3 TRP 23 -2.451 -4.314 -4.314 188 HH2 TRP 23 HH2 TRP 23 -4.136 -6.073 -6.073 189 H LEU 24 HN LEU 24 -3.597 -1.033 -1.033 190 HA LEU 24 HA LEU 24 -6.138 -1.894 -1.894 191 1HB LEU 24 HB2 LEU 24 -4.436 0.565 0.565 192 2HB LEU 24 HB1 LEU 24 -5.969 0.291 0.291 193 HG LEU 24 HG LEU 24 -4.389 -0.591 -0.591 194 1HD1 LEU 24 HD12 LEU 24 -6.228 -2.254 -2.254 195 2HD1 LEU 24 HD11 LEU 24 -5.003 -3.057 -3.057 196 3HD1 LEU 24 HD13 LEU 24 -4.805 -2.955 -2.955 197 1HD2 LEU 24 HD21 LEU 24 -2.492 -0.438 -0.438 198 2HD2 LEU 24 HD23 LEU 24 -2.450 -1.895 -1.895 199 3HD2 LEU 24 HD22 LEU 24 -3.006 -1.980 -1.980 200 H ARG 25 HN ARG 25 -5.139 0.902 0.902 201 HA ARG 25 HA ARG 25 -7.735 2.159 2.159 202 1HB ARG 25 HB2 ARG 25 -5.255 2.285 2.285 203 2HB ARG 25 HB1 ARG 25 -6.731 3.111 3.111 204 1HG ARG 25 HG2 ARG 25 -6.184 4.823 4.823 205 2HG ARG 25 HG1 ARG 25 -6.357 3.743 3.743 206 1HD ARG 25 HD2 ARG 25 -4.153 4.162 4.162 207 2HD ARG 25 HD1 ARG 25 -3.890 3.014 3.014 208 HE ARG 25 HE ARG 25 -3.657 5.951 5.951 209 1HH1 ARG 25 HH21 ARG 25 -1.538 4.066 4.066 210 2HH1 ARG 25 HH22 ARG 25 -1.789 4.069 4.069 211 1HH2 ARG 25 HH11 ARG 25 -4.985 5.443 5.443 212 2HH2 ARG 25 HH12 ARG 25 -3.758 4.849 4.849 213 H LYS 26 HN LYS 26 -6.097 -0.232 -0.232 214 HA LYS 26 HA LYS 26 -8.204 -0.461 -0.461 215 1HB LYS 26 HB2 LYS 26 -6.015 -2.399 -2.399 216 2HB LYS 26 HB1 LYS 26 -7.092 -2.670 -2.670 217 1HG LYS 26 HG2 LYS 26 -5.364 -0.195 -0.195 218 2HG LYS 26 HG1 LYS 26 -4.856 -1.628 -1.628 219 1HD LYS 26 HD2 LYS 26 -5.937 -0.838 -0.838 220 2HD LYS 26 HD1 LYS 26 -7.459 -1.018 -1.018 221 1HE LYS 26 HE2 LYS 26 -7.585 1.244 1.244 222 2HE LYS 26 HE1 LYS 26 -6.610 1.302 1.302 223 1HZ LYS 26 HZ3 LYS 26 -4.629 1.138 1.138 224 2HZ LYS 26 HZ2 LYS 26 -5.729 1.561 1.561 225 3HZ LYS 26 HZ1 LYS 26 -5.455 2.617 2.617 226 H LYS 27 HN LYS 27 -7.740 -1.873 -1.873 227 HA LYS 27 HA LYS 27 -9.854 -3.883 -3.883 228 1HB LYS 27 HB2 LYS 27 -7.855 -4.327 -4.327 229 2HB LYS 27 HB1 LYS 27 -8.298 -2.985 -2.985 230 1HG LYS 27 HG2 LYS 27 -9.247 -4.686 -4.686 231 2HG LYS 27 HG1 LYS 27 -10.603 -4.344 -4.344 232 1HD LYS 27 HD2 LYS 27 -8.484 -6.388 -6.388 233 2HD LYS 27 HD1 LYS 27 -9.894 -6.816 -6.816 234 1HE LYS 27 HE2 LYS 27 -9.922 -5.684 -5.684 235 2HE LYS 27 HE1 LYS 27 -10.304 -7.336 -7.336 236 1HZ LYS 27 HZ1 LYS 27 -12.087 -6.225 -6.225 237 2HZ LYS 27 HZ3 LYS 27 -11.863 -4.873 -4.873 238 3HZ LYS 27 HZ2 LYS 27 -12.369 -6.349 -6.349 239 H LEU 28 HN LEU 28 -9.435 -0.725 -0.725 240 HA LEU 28 HA LEU 28 -12.019 -0.682 -0.682 241 1HB LEU 28 HB2 LEU 28 -9.742 0.914 0.914 242 2HB LEU 28 HB1 LEU 28 -10.935 1.960 1.960 243 HG LEU 28 HG LEU 28 -11.693 0.402 0.402 244 1HD1 LEU 28 HD13 LEU 28 -9.570 1.538 1.538 245 2HD1 LEU 28 HD12 LEU 28 -10.239 3.065 3.065 246 3HD1 LEU 28 HD11 LEU 28 -10.929 2.280 2.280 247 1HD2 LEU 28 HD23 LEU 28 -12.504 3.076 3.076 248 2HD2 LEU 28 HD22 LEU 28 -13.459 1.594 1.594 249 3HD2 LEU 28 HD21 LEU 28 -13.132 2.430 2.430 250 H GLN 29 HN GLN 29 -10.869 0.526 0.526 251 HA GLN 29 HA GLN 29 -13.173 2.004 2.004 252 1HB GLN 29 HB2 GLN 29 -12.451 1.649 1.649 253 2HB GLN 29 HB1 GLN 29 -11.119 2.135 2.135 254 1HG GLN 29 HG2 GLN 29 -9.988 0.326 0.326 255 2HG GLN 29 HG1 GLN 29 -11.159 -0.680 -0.680 256 1HE2 GLN 29 HE21 GLN 29 -12.338 -2.104 -2.104 257 2HE2 GLN 29 HE22 GLN 29 -12.515 -1.937 -1.937 258 H ASP 30 HN ASP 30 -12.775 -1.507 -1.507 259 HA ASP 30 HA ASP 30 -14.838 -2.335 -2.335 260 1HB ASP 30 HB2 ASP 30 -13.861 -3.569 -3.569 261 2HB ASP 30 HB1 ASP 30 -15.007 -4.361 -4.361 262 H VAL 31 HN VAL 31 -15.076 -1.872 -1.872 263 HA VAL 31 HA VAL 31 -17.996 -1.864 -1.864 264 HB VAL 31 HB VAL 31 -16.623 -2.632 -2.632 265 1HG1 VAL 31 HG13 VAL 31 -14.962 -0.775 -0.775 266 2HG1 VAL 31 HG12 VAL 31 -16.229 0.339 0.339 267 3HG1 VAL 31 HG11 VAL 31 -15.725 -0.970 -0.970 268 1HG2 VAL 31 HG23 VAL 31 -19.056 -1.968 -1.968 269 2HG2 VAL 31 HG22 VAL 31 -18.187 -1.807 -1.807 270 3HG2 VAL 31 HG21 VAL 31 -18.535 -0.376 -0.376 271 H HIS 32 HN HIS 32 -15.488 0.621 0.621 272 HA HIS 32 HA HIS 32 -17.093 2.918 2.918 273 1HB HIS 32 HB2 HIS 32 -14.434 2.489 2.489 274 2HB HIS 32 HB1 HIS 32 -15.046 3.355 3.355 275 HD1 HIS 32 HD1 HIS 32 -14.879 3.681 3.681 276 HD2 HIS 32 HD2 HIS 32 -15.420 6.081 6.081 277 HE1 HIS 32 HE1 HIS 32 -14.869 6.078 6.078 278 H ASN 33 HN ASN 33 -16.912 0.917 0.917 279 HA ASN 33 HA ASN 33 -18.309 2.925 2.925 280 1HB ASN 33 HB2 ASN 33 -16.474 1.143 1.143 281 2HB ASN 33 HB1 ASN 33 -17.875 0.086 0.086 282 1HD2 ASN 33 HD21 ASN 33 -19.446 0.602 0.602 283 2HD2 ASN 33 HD22 ASN 33 -19.100 1.751 1.751 284 H PHE 34 HN PHE 34 -19.910 2.364 2.364 285 HA PHE 34 HA PHE 34 -22.165 0.826 0.826 286 1HB PHE 34 HB2 PHE 34 -20.955 0.552 0.552 287 2HB PHE 34 HB1 PHE 34 -22.684 0.281 0.281 288 HD1 PHE 34 HD2 PHE 34 -19.308 -0.911 -0.911 289 HD2 PHE 34 HD1 PHE 34 -23.529 -1.615 -1.615 290 HE1 PHE 34 HE2 PHE 34 -18.854 -3.187 -3.187 291 HE2 PHE 34 HE1 PHE 34 -23.072 -3.891 -3.891 292 HZ PHE 34 HZ PHE 34 -20.735 -4.676 -4.676 293 H VAL 35 HN VAL 35 -22.249 3.358 3.358 294 HA VAL 35 HA VAL 35 -23.961 4.672 4.672 295 HB VAL 35 HB VAL 35 -22.120 6.072 6.072 296 1HG1 VAL 35 HG12 VAL 35 -24.055 6.995 6.995 297 2HG1 VAL 35 HG11 VAL 35 -22.610 7.956 7.956 298 3HG1 VAL 35 HG13 VAL 35 -23.764 7.645 7.645 299 1HG2 VAL 35 HG21 VAL 35 -21.794 5.455 5.455 300 2HG2 VAL 35 HG23 VAL 35 -20.727 4.974 4.974 301 3HG2 VAL 35 HG22 VAL 35 -20.832 6.669 6.669 302 H ALA 36 HN ALA 36 -23.224 5.038 5.038 303 HA ALA 36 HA ALA 36 -24.606 5.332 5.332 304 1HB ALA 36 HB3 ALA 36 -25.321 3.028 3.028 305 2HB ALA 36 HB2 ALA 36 -26.692 3.806 3.806 306 3HB ALA 36 HB1 ALA 36 -26.520 3.893 3.893 307 H LEU 37 HN LEU 37 -24.622 7.515 7.515 308 HA LEU 37 HA LEU 37 -26.983 8.939 8.939 309 1HB LEU 37 HB2 LEU 37 -27.888 9.465 9.465 310 2HB LEU 37 HB1 LEU 37 -28.120 7.791 7.791 311 HG LEU 37 HG LEU 37 -25.700 7.615 7.615 312 1HD1 LEU 37 HD13 LEU 37 -27.291 9.823 9.823 313 2HD1 LEU 37 HD12 LEU 37 -26.053 8.892 8.892 314 3HD1 LEU 37 HD11 LEU 37 -25.615 9.882 9.882 315 1HD2 LEU 37 HD21 LEU 37 -27.788 6.246 6.246 316 2HD2 LEU 37 HD23 LEU 37 -26.924 6.596 6.596 317 3HD2 LEU 37 HD22 LEU 37 -28.380 7.503 7.503 318 H GLY 38 HN GLY 38 -26.914 11.239 11.239 319 1HA GLY 38 HA2 GLY 38 -25.847 13.208 13.208 320 2HA GLY 38 HA1 GLY 38 -24.471 12.225 12.225 321 H ALA 39 HN ALA 39 -23.144 11.277 11.277 322 HA ALA 39 HA ALA 39 -22.721 13.360 13.360 323 1HB ALA 39 HB2 ALA 39 -20.762 12.590 12.590 324 2HB ALA 39 HB1 ALA 39 -21.039 10.940 10.940 325 3HB ALA 39 HB3 ALA 39 -20.582 12.196 12.196 Start of MODEL 6 1 1H SER 1 HT2 SER 1 17.606 -2.840 -2.840 2 2H SER 1 HT1 SER 1 16.280 -1.775 -1.775 3 3H SER 1 HT3 SER 1 16.809 -2.408 -2.408 4 HA SER 1 HA SER 1 14.823 -3.550 -3.550 5 1HB SER 1 HB2 SER 1 16.392 -4.157 -4.157 6 2HB SER 1 HB1 SER 1 14.844 -4.888 -4.888 7 HG SER 1 HG SER 1 13.941 -3.151 -3.151 8 H VAL 2 HN VAL 2 15.900 -4.402 -4.402 9 HA VAL 2 HA VAL 2 16.910 -7.158 -7.158 10 HB VAL 2 HB VAL 2 18.615 -6.719 -6.719 11 1HG1 VAL 2 HG13 VAL 2 19.137 -7.219 -7.219 12 2HG1 VAL 2 HG12 VAL 2 19.174 -5.483 -5.483 13 3HG1 VAL 2 HG11 VAL 2 20.342 -6.210 -6.210 14 1HG2 VAL 2 HG22 VAL 2 18.060 -3.892 -3.892 15 2HG2 VAL 2 HG21 VAL 2 18.083 -4.492 -4.492 16 3HG2 VAL 2 HG23 VAL 2 19.587 -4.349 -4.349 17 H SER 3 HN SER 3 16.081 -4.790 -4.790 18 HA SER 3 HA SER 3 14.022 -6.554 -6.554 19 1HB SER 3 HB2 SER 3 16.257 -7.478 -7.478 20 2HB SER 3 HB1 SER 3 16.356 -5.998 -5.998 21 HG SER 3 HG SER 3 15.301 -7.480 -7.480 22 H GLU 4 HN GLU 4 13.038 -4.435 -4.435 23 HA GLU 4 HA GLU 4 13.437 -2.271 -2.271 24 1HB GLU 4 HB2 GLU 4 12.225 -2.088 -2.088 25 2HB GLU 4 HB1 GLU 4 12.496 -0.739 -0.739 26 1HG GLU 4 HG2 GLU 4 14.557 -0.511 -0.511 27 2HG GLU 4 HG1 GLU 4 14.986 -2.060 -2.060 28 H ILE 5 HN ILE 5 11.239 -4.766 -4.766 29 HA ILE 5 HA ILE 5 9.148 -5.297 -5.297 30 HB ILE 5 HB ILE 5 9.182 -2.596 -2.596 31 1HG1 ILE 5 HG12 ILE 5 9.598 -4.887 -4.887 32 2HG1 ILE 5 HG11 ILE 5 10.820 -4.883 -4.883 33 1HG2 ILE 5 HG22 ILE 5 7.518 -5.103 -5.103 34 2HG2 ILE 5 HG21 ILE 5 7.552 -3.766 -3.766 35 3HG2 ILE 5 HG23 ILE 5 6.943 -3.509 -3.509 36 1HD1 ILE 5 HD13 ILE 5 10.151 -2.463 -2.463 37 2HD1 ILE 5 HD12 ILE 5 11.475 -3.574 -3.574 38 3HD1 ILE 5 HD11 ILE 5 11.488 -2.625 -2.625 39 H GLN 6 HN GLN 6 9.029 -1.744 -1.744 40 HA GLN 6 HA GLN 6 6.455 -1.904 -1.904 41 1HB GLN 6 HB2 GLN 6 8.508 0.180 0.180 42 2HB GLN 6 HB1 GLN 6 7.552 0.395 0.395 43 1HG GLN 6 HG2 GLN 6 6.250 -0.205 -0.205 44 2HG GLN 6 HG1 GLN 6 6.624 1.445 1.445 45 1HE2 GLN 6 HE21 GLN 6 5.383 2.369 2.369 46 2HE2 GLN 6 HE22 GLN 6 3.993 1.601 1.601 47 H LEU 7 HN LEU 7 9.815 -2.050 -2.050 48 HA LEU 7 HA LEU 7 9.189 -1.898 -1.898 49 1HB LEU 7 HB2 LEU 7 11.517 -1.761 -1.761 50 2HB LEU 7 HB1 LEU 7 11.456 -3.513 -3.513 51 HG LEU 7 HG LEU 7 10.657 -2.815 -2.815 52 1HD1 LEU 7 HD13 LEU 7 12.256 -0.838 -0.838 53 2HD1 LEU 7 HD12 LEU 7 13.508 -2.037 -2.037 54 3HD1 LEU 7 HD11 LEU 7 12.404 -1.551 -1.551 55 1HD2 LEU 7 HD21 LEU 7 13.008 -4.315 -4.315 56 2HD2 LEU 7 HD23 LEU 7 11.495 -5.005 -5.005 57 3HD2 LEU 7 HD22 LEU 7 12.633 -4.286 -4.286 58 H MET 8 HN MET 8 9.508 -4.719 -4.719 59 HA MET 8 HA MET 8 8.821 -6.725 -6.725 60 1HB MET 8 HB2 MET 8 8.844 -6.651 -6.651 61 2HB MET 8 HB1 MET 8 8.163 -8.038 -8.038 62 1HG MET 8 HG2 MET 8 10.302 -8.813 -8.813 63 2HG MET 8 HG1 MET 8 10.530 -7.695 -7.695 64 1HE MET 8 HE2 MET 8 12.097 -6.020 -6.020 65 2HE MET 8 HE1 MET 8 13.368 -5.751 -5.751 66 3HE MET 8 HE3 MET 8 13.119 -7.362 -7.362 67 H HIS 9 HN HIS 9 6.879 -4.815 -4.815 68 HA HIS 9 HA HIS 9 4.343 -6.066 -6.066 69 1HB HIS 9 HB2 HIS 9 4.787 -4.413 -4.413 70 2HB HIS 9 HB1 HIS 9 4.965 -3.142 -3.142 71 HD1 HIS 9 HD1 HIS 9 2.319 -5.654 -5.654 72 HD2 HIS 9 HD2 HIS 9 2.581 -1.881 -1.881 73 HE1 HIS 9 HE1 HIS 9 -0.055 -4.796 -4.796 74 H ASN 10 HN ASN 10 5.880 -3.349 -3.349 75 HA ASN 10 HA ASN 10 3.695 -3.422 -3.422 76 1HB ASN 10 HB2 ASN 10 5.991 -1.460 -1.460 77 2HB ASN 10 HB1 ASN 10 4.728 -1.316 -1.316 78 1HD2 ASN 10 HD21 ASN 10 5.319 -1.175 -1.175 79 2HD2 ASN 10 HD22 ASN 10 3.868 -0.376 -0.376 80 H LEU 11 HN LEU 11 4.728 -5.685 -5.685 81 HA LEU 11 HA LEU 11 6.478 -5.395 -5.395 82 1HB LEU 11 HB2 LEU 11 7.727 -5.837 -5.837 83 2HB LEU 11 HB1 LEU 11 7.468 -7.489 -7.489 84 HG LEU 11 HG LEU 11 8.435 -6.695 -6.695 85 1HD1 LEU 11 HD11 LEU 11 9.307 -4.445 -4.445 86 2HD1 LEU 11 HD13 LEU 11 10.068 -4.788 -4.788 87 3HD1 LEU 11 HD12 LEU 11 8.375 -4.299 -4.299 88 1HD2 LEU 11 HD21 LEU 11 9.618 -8.186 -8.186 89 2HD2 LEU 11 HD23 LEU 11 10.738 -7.074 -7.074 90 3HD2 LEU 11 HD22 LEU 11 10.220 -6.777 -6.777 91 H GLY 12 HN GLY 12 4.276 -6.102 -6.102 92 1HA GLY 12 HA2 GLY 12 3.610 -8.968 -8.968 93 2HA GLY 12 HA1 GLY 12 2.644 -7.808 -7.808 94 H LYS 13 HN LYS 13 5.784 -9.519 -9.519 95 HA LYS 13 HA LYS 13 7.013 -10.466 -10.466 96 1HB LYS 13 HB2 LYS 13 4.288 -10.370 -10.370 97 2HB LYS 13 HB1 LYS 13 5.618 -10.453 -10.453 98 1HG LYS 13 HG2 LYS 13 6.535 -12.377 -12.377 99 2HG LYS 13 HG1 LYS 13 4.969 -12.387 -12.387 100 1HD LYS 13 HD2 LYS 13 3.853 -12.697 -12.697 101 2HD LYS 13 HD1 LYS 13 5.437 -12.755 -12.755 102 1HE LYS 13 HE2 LYS 13 5.116 -15.016 -15.016 103 2HE LYS 13 HE1 LYS 13 5.860 -14.635 -14.635 104 1HZ LYS 13 HZ2 LYS 13 3.639 -14.383 -14.383 105 2HZ LYS 13 HZ1 LYS 13 2.936 -14.780 -14.780 106 3HZ LYS 13 HZ3 LYS 13 3.851 -15.935 -15.935 107 H HIS 14 HN HIS 14 5.117 -8.073 -8.073 108 HA HIS 14 HA HIS 14 7.646 -6.516 -6.516 109 1HB HIS 14 HB2 HIS 14 6.815 -5.910 -5.910 110 2HB HIS 14 HB1 HIS 14 6.975 -7.655 -7.655 111 HD1 HIS 14 HD1 HIS 14 4.393 -4.924 -4.924 112 HD2 HIS 14 HD2 HIS 14 4.516 -9.087 -9.087 113 HE1 HIS 14 HE1 HIS 14 2.062 -5.740 -5.740 114 H LEU 15 HN LEU 15 4.978 -6.322 -6.322 115 HA LEU 15 HA LEU 15 4.153 -3.582 -3.582 116 1HB LEU 15 HB2 LEU 15 2.905 -5.848 -5.848 117 2HB LEU 15 HB1 LEU 15 2.789 -4.414 -4.414 118 HG LEU 15 HG LEU 15 1.808 -3.144 -3.144 119 1HD1 LEU 15 HD11 LEU 15 2.251 -5.689 -5.689 120 2HD1 LEU 15 HD13 LEU 15 1.123 -4.436 -4.436 121 3HD1 LEU 15 HD12 LEU 15 2.841 -4.070 -4.070 122 1HD2 LEU 15 HD22 LEU 15 0.573 -5.157 -5.157 123 2HD2 LEU 15 HD21 LEU 15 -0.257 -3.957 -3.957 124 3HD2 LEU 15 HD23 LEU 15 0.125 -5.538 -5.538 125 H ASN 16 HN ASN 16 6.007 -2.444 -2.444 126 HA ASN 16 HA ASN 16 7.208 -2.664 -2.664 127 1HB ASN 16 HB2 ASN 16 7.740 -0.708 -0.708 128 2HB ASN 16 HB1 ASN 16 8.716 -0.863 -0.863 129 1HD2 ASN 16 HD21 ASN 16 7.953 -2.384 -2.384 130 2HD2 ASN 16 HD22 ASN 16 9.137 -3.595 -3.595 131 H SER 17 HN SER 17 5.713 0.183 0.183 132 HA SER 17 HA SER 17 4.453 0.965 0.965 133 1HB SER 17 HB2 SER 17 5.428 3.309 3.309 134 2HB SER 17 HB1 SER 17 6.554 2.054 2.054 135 HG SER 17 HG SER 17 7.530 2.141 2.141 136 H MET 18 HN MET 18 5.115 2.858 2.858 137 HA MET 18 HA MET 18 2.449 3.906 3.906 138 1HB MET 18 HB2 MET 18 3.029 4.690 4.690 139 2HB MET 18 HB1 MET 18 4.303 5.051 5.051 140 1HG MET 18 HG2 MET 18 5.563 3.052 3.052 141 2HG MET 18 HG1 MET 18 4.294 2.729 2.729 142 1HE MET 18 HE2 MET 18 7.498 4.361 4.361 143 2HE MET 18 HE1 MET 18 7.559 5.896 5.896 144 3HE MET 18 HE3 MET 18 6.501 5.708 5.708 145 H GLU 19 HN GLU 19 3.883 1.067 1.067 146 HA GLU 19 HA GLU 19 1.545 0.433 0.433 147 1HB GLU 19 HB2 GLU 19 2.653 -1.763 -1.763 148 2HB GLU 19 HB1 GLU 19 3.727 -0.410 -0.410 149 1HG GLU 19 HG2 GLU 19 3.816 -1.416 -1.416 150 2HG GLU 19 HG1 GLU 19 4.376 -2.546 -2.546 151 H ARG 20 HN ARG 20 2.432 -0.188 -0.188 152 HA ARG 20 HA ARG 20 0.375 -2.249 -2.249 153 1HB ARG 20 HB2 ARG 20 2.671 -2.001 -2.001 154 2HB ARG 20 HB1 ARG 20 1.755 -0.884 -0.884 155 1HG ARG 20 HG2 ARG 20 0.077 -2.659 -2.659 156 2HG ARG 20 HG1 ARG 20 1.021 -3.773 -3.773 157 1HD ARG 20 HD2 ARG 20 1.748 -4.287 -4.287 158 2HD ARG 20 HD1 ARG 20 2.980 -3.151 -3.151 159 HE ARG 20 HE ARG 20 2.061 -1.487 -1.487 160 1HH1 ARG 20 HH21 ARG 20 -0.841 -1.950 -1.950 161 2HH1 ARG 20 HH22 ARG 20 -1.277 -2.665 -2.665 162 1HH2 ARG 20 HH11 ARG 20 2.006 -3.472 -3.472 163 2HH2 ARG 20 HH12 ARG 20 0.351 -3.532 -3.532 164 H VAL 21 HN VAL 21 0.887 1.002 1.002 165 HA VAL 21 HA VAL 21 -1.605 1.327 1.327 166 HB VAL 21 HB VAL 21 0.253 2.954 2.954 167 1HG1 VAL 21 HG11 VAL 21 0.733 2.729 2.729 168 2HG1 VAL 21 HG13 VAL 21 -0.462 4.007 4.007 169 3HG1 VAL 21 HG12 VAL 21 0.994 4.295 4.295 170 1HG2 VAL 21 HG23 VAL 21 -2.302 3.611 3.611 171 2HG2 VAL 21 HG22 VAL 21 -1.061 4.863 4.863 172 3HG2 VAL 21 HG21 VAL 21 -1.968 4.562 4.562 173 H GLU 22 HN GLU 22 -0.873 1.877 1.877 174 HA GLU 22 HA GLU 22 -3.584 2.735 2.735 175 1HB GLU 22 HB2 GLU 22 -1.196 2.802 2.802 176 2HB GLU 22 HB1 GLU 22 -2.091 1.538 1.538 177 1HG GLU 22 HG2 GLU 22 -3.047 4.374 4.374 178 2HG GLU 22 HG1 GLU 22 -2.589 3.705 3.705 179 H TRP 23 HN TRP 23 -1.843 -0.383 -0.383 180 HA TRP 23 HA TRP 23 -3.776 -2.061 -2.061 181 1HB TRP 23 HB2 TRP 23 -1.498 -2.790 -2.790 182 2HB TRP 23 HB1 TRP 23 -1.973 -2.633 -2.633 183 HD1 TRP 23 HD1 TRP 23 -1.577 -5.026 -5.026 184 HE1 TRP 23 HE1 TRP 23 -2.711 -7.277 -7.277 185 HE3 TRP 23 HE3 TRP 23 -4.530 -3.694 -3.694 186 HZ2 TRP 23 HZ2 TRP 23 -4.586 -8.344 -8.344 187 HZ3 TRP 23 HZ3 TRP 23 -5.994 -5.336 -5.336 188 HH2 TRP 23 HH2 TRP 23 -6.023 -7.679 -7.679 189 H LEU 24 HN LEU 24 -3.387 -1.144 -1.144 190 HA LEU 24 HA LEU 24 -5.777 -2.496 -2.496 191 1HB LEU 24 HB2 LEU 24 -3.815 -0.514 -0.514 192 2HB LEU 24 HB1 LEU 24 -5.190 -1.128 -1.128 193 HG LEU 24 HG LEU 24 -3.159 -2.385 -2.385 194 1HD1 LEU 24 HD12 LEU 24 -5.460 -3.720 -3.720 195 2HD1 LEU 24 HD11 LEU 24 -4.042 -4.731 -4.731 196 3HD1 LEU 24 HD13 LEU 24 -4.823 -3.929 -3.929 197 1HD2 LEU 24 HD22 LEU 24 -2.941 -2.954 -2.954 198 2HD2 LEU 24 HD21 LEU 24 -1.705 -2.383 -2.383 199 3HD2 LEU 24 HD23 LEU 24 -2.255 -4.048 -4.048 200 H ARG 25 HN ARG 25 -5.047 0.822 0.822 201 HA ARG 25 HA ARG 25 -7.505 2.050 2.050 202 1HB ARG 25 HB2 ARG 25 -5.283 2.750 2.750 203 2HB ARG 25 HB1 ARG 25 -6.826 3.513 3.513 204 1HG ARG 25 HG2 ARG 25 -6.787 4.803 4.803 205 2HG ARG 25 HG1 ARG 25 -6.013 3.552 3.552 206 1HD ARG 25 HD2 ARG 25 -4.581 5.603 5.603 207 2HD ARG 25 HD1 ARG 25 -3.854 4.059 4.059 208 HE ARG 25 HE ARG 25 -3.826 4.765 4.765 209 1HH1 ARG 25 HH11 ARG 25 -4.169 7.603 7.603 210 2HH1 ARG 25 HH12 ARG 25 -5.405 8.235 8.235 211 1HH2 ARG 25 HH21 ARG 25 -6.264 5.117 5.117 212 2HH2 ARG 25 HH22 ARG 25 -6.608 6.814 6.814 213 H LYS 26 HN LYS 26 -6.462 0.822 0.822 214 HA LYS 26 HA LYS 26 -9.039 1.133 1.133 215 1HB LYS 26 HB2 LYS 26 -6.403 0.324 0.324 216 2HB LYS 26 HB1 LYS 26 -7.522 -0.939 -0.939 217 1HG LYS 26 HG2 LYS 26 -8.151 1.966 1.966 218 2HG LYS 26 HG1 LYS 26 -7.093 1.066 1.066 219 1HD LYS 26 HD2 LYS 26 -9.000 0.411 0.411 220 2HD LYS 26 HD1 LYS 26 -9.205 -0.686 -0.686 221 1HE LYS 26 HE2 LYS 26 -10.174 1.788 1.788 222 2HE LYS 26 HE1 LYS 26 -10.775 1.655 1.655 223 1HZ LYS 26 HZ2 LYS 26 -11.637 -0.551 -0.551 224 2HZ LYS 26 HZ1 LYS 26 -11.085 -0.384 -0.384 225 3HZ LYS 26 HZ3 LYS 26 -12.304 0.638 0.638 226 H LYS 27 HN LYS 27 -7.349 -1.754 -1.754 227 HA LYS 27 HA LYS 27 -9.339 -3.690 -3.690 228 1HB LYS 27 HB2 LYS 27 -7.025 -4.158 -4.158 229 2HB LYS 27 HB1 LYS 27 -7.580 -3.637 -3.637 230 1HG LYS 27 HG2 LYS 27 -8.195 -5.774 -5.774 231 2HG LYS 27 HG1 LYS 27 -9.528 -5.454 -5.454 232 1HD LYS 27 HD2 LYS 27 -6.881 -6.786 -6.786 233 2HD LYS 27 HD1 LYS 27 -8.493 -7.434 -7.434 234 1HE LYS 27 HE2 LYS 27 -7.332 -5.111 -5.111 235 2HE LYS 27 HE1 LYS 27 -7.357 -6.777 -6.777 236 1HZ LYS 27 HZ3 LYS 27 -9.912 -5.614 -5.614 237 2HZ LYS 27 HZ2 LYS 27 -9.268 -5.100 -5.100 238 3HZ LYS 27 HZ1 LYS 27 -9.585 -6.745 -6.745 239 H LEU 28 HN LEU 28 -9.080 -1.510 -1.510 240 HA LEU 28 HA LEU 28 -11.322 -2.586 -2.586 241 1HB LEU 28 HB2 LEU 28 -9.544 -0.964 -0.964 242 2HB LEU 28 HB1 LEU 28 -10.435 0.315 0.315 243 HG LEU 28 HG LEU 28 -12.073 -1.481 -1.481 244 1HD1 LEU 28 HD12 LEU 28 -10.032 -1.247 -1.247 245 2HD1 LEU 28 HD11 LEU 28 -10.121 0.506 0.506 246 3HD1 LEU 28 HD13 LEU 28 -11.382 -0.360 -0.360 247 1HD2 LEU 28 HD22 LEU 28 -11.847 1.513 1.513 248 2HD2 LEU 28 HD21 LEU 28 -13.110 0.436 0.436 249 3HD2 LEU 28 HD23 LEU 28 -12.990 0.784 0.784 250 H GLN 29 HN GLN 29 -11.103 0.097 0.097 251 HA GLN 29 HA GLN 29 -14.069 0.317 0.317 252 1HB GLN 29 HB2 GLN 29 -11.896 2.020 2.020 253 2HB GLN 29 HB1 GLN 29 -13.618 2.311 2.311 254 1HG GLN 29 HG2 GLN 29 -12.336 2.157 2.157 255 2HG GLN 29 HG1 GLN 29 -12.552 3.670 3.670 256 1HE2 GLN 29 HE21 GLN 29 -14.722 4.552 4.552 257 2HE2 GLN 29 HE22 GLN 29 -16.032 3.868 3.868 258 H ASP 30 HN ASP 30 -12.525 -2.023 -2.023 259 HA ASP 30 HA ASP 30 -13.064 -1.668 -1.668 260 1HB ASP 30 HB2 ASP 30 -11.607 -3.603 -3.603 261 2HB ASP 30 HB1 ASP 30 -12.604 -4.394 -4.394 262 H VAL 31 HN VAL 31 -14.306 -3.737 -3.737 263 HA VAL 31 HA VAL 31 -16.757 -4.262 -4.262 264 HB VAL 31 HB VAL 31 -16.133 -5.558 -5.558 265 1HG1 VAL 31 HG11 VAL 31 -17.869 -6.190 -6.190 266 2HG1 VAL 31 HG13 VAL 31 -17.494 -7.397 -7.397 267 3HG1 VAL 31 HG12 VAL 31 -18.376 -5.936 -5.936 268 1HG2 VAL 31 HG22 VAL 31 -15.089 -6.253 -6.253 269 2HG2 VAL 31 HG21 VAL 31 -14.192 -6.148 -6.148 270 3HG2 VAL 31 HG23 VAL 31 -15.296 -7.492 -7.492 271 H HIS 32 HN HIS 32 -15.671 -2.785 -2.785 272 HA HIS 32 HA HIS 32 -18.254 -2.246 -2.246 273 1HB HIS 32 HB2 HIS 32 -15.578 -0.862 -0.862 274 2HB HIS 32 HB1 HIS 32 -17.012 -0.311 -0.311 275 HD1 HIS 32 HD1 HIS 32 -17.764 -1.650 -1.650 276 HD2 HIS 32 HD2 HIS 32 -14.713 -3.540 -3.540 277 HE1 HIS 32 HE1 HIS 32 -17.009 -3.605 -3.605 278 H ASN 33 HN ASN 33 -16.144 -0.237 -0.237 279 HA ASN 33 HA ASN 33 -18.383 1.670 1.670 280 1HB ASN 33 HB2 ASN 33 -15.793 2.221 2.221 281 2HB ASN 33 HB1 ASN 33 -15.732 1.916 1.916 282 1HD2 ASN 33 HD21 ASN 33 -17.010 3.368 3.368 283 2HD2 ASN 33 HD22 ASN 33 -17.560 4.865 4.865 284 H PHE 34 HN PHE 34 -19.236 -0.634 -0.634 285 HA PHE 34 HA PHE 34 -19.459 -0.313 -0.313 286 1HB PHE 34 HB2 PHE 34 -17.293 -1.536 -1.536 287 2HB PHE 34 HB1 PHE 34 -18.088 -2.808 -2.808 288 HD1 PHE 34 HD1 PHE 34 -18.057 -1.065 -1.065 289 HD2 PHE 34 HD2 PHE 34 -19.313 -4.532 -4.532 290 HE1 PHE 34 HE1 PHE 34 -18.743 -2.164 -2.164 291 HE2 PHE 34 HE2 PHE 34 -19.998 -5.629 -5.629 292 HZ PHE 34 HZ PHE 34 -19.712 -4.445 -4.445 293 H VAL 35 HN VAL 35 -19.812 -2.873 -2.873 294 HA VAL 35 HA VAL 35 -22.733 -2.898 -2.898 295 HB VAL 35 HB VAL 35 -21.841 -4.726 -4.726 296 1HG1 VAL 35 HG11 VAL 35 -19.769 -5.044 -5.044 297 2HG1 VAL 35 HG13 VAL 35 -20.805 -6.085 -6.085 298 3HG1 VAL 35 HG12 VAL 35 -20.493 -6.485 -6.485 299 1HG2 VAL 35 HG21 VAL 35 -24.009 -4.999 -4.999 300 2HG2 VAL 35 HG23 VAL 35 -23.222 -6.513 -6.513 301 3HG2 VAL 35 HG22 VAL 35 -23.110 -5.915 -5.915 302 H ALA 36 HN ALA 36 -20.229 -4.298 -4.298 303 HA ALA 36 HA ALA 36 -21.333 -3.105 -3.105 304 1HB ALA 36 HB3 ALA 36 -22.419 -5.833 -5.833 305 2HB ALA 36 HB2 ALA 36 -22.221 -5.360 -5.360 306 3HB ALA 36 HB1 ALA 36 -23.274 -4.425 -4.425 307 H LEU 37 HN LEU 37 -20.149 -6.462 -6.462 308 HA LEU 37 HA LEU 37 -17.502 -5.881 -5.881 309 1HB LEU 37 HB2 LEU 37 -19.334 -6.295 -6.295 310 2HB LEU 37 HB1 LEU 37 -18.980 -7.979 -7.979 311 HG LEU 37 HG LEU 37 -16.643 -6.153 -6.153 312 1HD1 LEU 37 HD12 LEU 37 -18.223 -5.540 -5.540 313 2HD1 LEU 37 HD11 LEU 37 -18.206 -7.228 -7.228 314 3HD1 LEU 37 HD13 LEU 37 -16.724 -6.272 -6.272 315 1HD2 LEU 37 HD21 LEU 37 -17.353 -9.028 -9.028 316 2HD2 LEU 37 HD23 LEU 37 -16.047 -8.388 -8.388 317 3HD2 LEU 37 HD22 LEU 37 -15.942 -8.290 -8.290 318 H GLY 38 HN GLY 38 -16.011 -7.431 -7.431 319 1HA GLY 38 HA2 GLY 38 -17.087 -9.916 -9.916 320 2HA GLY 38 HA1 GLY 38 -15.792 -8.972 -8.972 321 H ALA 39 HN ALA 39 -16.529 -10.439 -10.439 322 HA ALA 39 HA ALA 39 -14.048 -11.991 -11.991 323 1HB ALA 39 HB2 ALA 39 -13.215 -9.753 -9.753 324 2HB ALA 39 HB1 ALA 39 -14.350 -9.759 -9.759 325 3HB ALA 39 HB3 ALA 39 -13.043 -10.941 -10.941 Start of MODEL 7 1 1H SER 1 HT1 SER 1 18.677 11.588 11.588 2 2H SER 1 HT3 SER 1 20.173 12.037 12.037 3 3H SER 1 HT2 SER 1 19.559 12.867 12.867 4 HA SER 1 HA SER 1 19.746 10.875 10.875 5 1HB SER 1 HB2 SER 1 22.276 11.712 11.712 6 2HB SER 1 HB1 SER 1 22.258 10.755 10.755 7 HG SER 1 HG SER 1 22.391 12.800 12.800 8 H VAL 2 HN VAL 2 18.552 9.151 9.151 9 HA VAL 2 HA VAL 2 20.239 6.939 6.939 10 HB VAL 2 HB VAL 2 20.162 8.106 8.106 11 1HG1 VAL 2 HG12 VAL 2 17.921 9.257 9.257 12 2HG1 VAL 2 HG11 VAL 2 17.159 7.758 7.758 13 3HG1 VAL 2 HG13 VAL 2 18.169 8.677 8.677 14 1HG2 VAL 2 HG22 VAL 2 20.034 5.583 5.583 15 2HG2 VAL 2 HG21 VAL 2 19.402 6.282 6.282 16 3HG2 VAL 2 HG23 VAL 2 18.292 5.724 5.724 17 H SER 3 HN SER 3 16.834 8.136 8.136 18 HA SER 3 HA SER 3 16.049 5.713 5.713 19 1HB SER 3 HB2 SER 3 15.667 5.293 5.293 20 2HB SER 3 HB1 SER 3 14.495 6.607 6.607 21 HG SER 3 HG SER 3 13.139 5.360 5.360 22 H GLU 4 HN GLU 4 16.079 7.520 7.520 23 HA GLU 4 HA GLU 4 13.501 9.045 9.045 24 1HB GLU 4 HB2 GLU 4 16.270 9.949 9.949 25 2HB GLU 4 HB1 GLU 4 14.815 10.772 10.772 26 1HG GLU 4 HG2 GLU 4 14.867 11.969 11.969 27 2HG GLU 4 HG1 GLU 4 14.426 10.492 10.492 28 H ILE 5 HN ILE 5 13.909 6.419 6.419 29 HA ILE 5 HA ILE 5 14.336 6.663 6.663 30 HB ILE 5 HB ILE 5 13.379 4.313 4.313 31 1HG1 ILE 5 HG12 ILE 5 13.481 4.475 4.475 32 2HG1 ILE 5 HG11 ILE 5 11.985 4.565 4.565 33 1HG2 ILE 5 HG23 ILE 5 15.808 4.865 4.865 34 2HG2 ILE 5 HG22 ILE 5 15.624 4.726 4.726 35 3HG2 ILE 5 HG21 ILE 5 15.368 3.316 3.316 36 1HD1 ILE 5 HD12 ILE 5 12.647 2.343 2.343 37 2HD1 ILE 5 HD11 ILE 5 13.918 2.246 2.246 38 3HD1 ILE 5 HD13 ILE 5 12.224 2.278 2.278 39 H GLN 6 HN GLN 6 11.459 6.531 6.531 40 HA GLN 6 HA GLN 6 9.240 7.106 7.106 41 1HB GLN 6 HB2 GLN 6 10.468 8.695 8.695 42 2HB GLN 6 HB1 GLN 6 8.780 8.831 8.831 43 1HG GLN 6 HG2 GLN 6 9.304 9.815 9.815 44 2HG GLN 6 HG1 GLN 6 10.920 9.110 9.110 45 1HE2 GLN 6 HE21 GLN 6 12.592 10.113 10.113 46 2HE2 GLN 6 HE22 GLN 6 12.387 11.714 11.714 47 H LEU 7 HN LEU 7 10.111 6.975 6.975 48 HA LEU 7 HA LEU 7 7.778 5.534 5.534 49 1HB LEU 7 HB2 LEU 7 9.608 6.838 6.838 50 2HB LEU 7 HB1 LEU 7 10.318 5.233 5.233 51 HG LEU 7 HG LEU 7 7.377 5.575 5.575 52 1HD1 LEU 7 HD11 LEU 7 8.483 7.386 7.386 53 2HD1 LEU 7 HD13 LEU 7 9.580 6.204 6.204 54 3HD1 LEU 7 HD12 LEU 7 7.854 6.134 6.134 55 1HD2 LEU 7 HD22 LEU 7 9.606 3.764 3.764 56 2HD2 LEU 7 HD21 LEU 7 8.150 3.318 3.318 57 3HD2 LEU 7 HD23 LEU 7 8.035 3.817 3.817 58 H MET 8 HN MET 8 11.141 4.264 4.264 59 HA MET 8 HA MET 8 10.494 1.512 1.512 60 1HB MET 8 HB2 MET 8 12.752 2.926 2.926 61 2HB MET 8 HB1 MET 8 12.619 1.172 1.172 62 1HG MET 8 HG2 MET 8 12.701 0.957 0.957 63 2HG MET 8 HG1 MET 8 12.616 2.707 2.707 64 1HE MET 8 HE2 MET 8 14.763 0.585 0.585 65 2HE MET 8 HE1 MET 8 16.244 0.393 0.393 66 3HE MET 8 HE3 MET 8 14.739 -0.344 -0.344 67 H HIS 9 HN HIS 9 10.352 3.498 3.498 68 HA HIS 9 HA HIS 9 9.902 1.333 1.333 69 1HB HIS 9 HB2 HIS 9 10.454 3.848 3.848 70 2HB HIS 9 HB1 HIS 9 8.712 4.083 4.083 71 HD1 HIS 9 HD1 HIS 9 7.326 2.188 2.188 72 HD2 HIS 9 HD2 HIS 9 11.241 3.155 3.155 73 HE1 HIS 9 HE1 HIS 9 7.608 1.480 1.480 74 H ASN 10 HN ASN 10 7.624 3.506 3.506 75 HA ASN 10 HA ASN 10 5.294 1.956 1.956 76 1HB ASN 10 HB2 ASN 10 5.652 4.446 4.446 77 2HB ASN 10 HB1 ASN 10 4.079 3.667 3.667 78 1HD2 ASN 10 HD21 ASN 10 2.893 4.070 4.070 79 2HD2 ASN 10 HD22 ASN 10 3.513 4.938 4.938 80 H LEU 11 HN LEU 11 7.424 0.971 0.971 81 HA LEU 11 HA LEU 11 5.469 0.363 0.363 82 1HB LEU 11 HB2 LEU 11 7.892 1.246 1.246 83 2HB LEU 11 HB1 LEU 11 8.395 -0.399 -0.399 84 HG LEU 11 HG LEU 11 6.584 -1.077 -1.077 85 1HD1 LEU 11 HD11 LEU 11 5.792 1.371 1.371 86 2HD1 LEU 11 HD13 LEU 11 7.266 1.680 1.680 87 3HD1 LEU 11 HD12 LEU 11 6.064 0.549 0.549 88 1HD2 LEU 11 HD21 LEU 11 9.023 -1.395 -1.395 89 2HD2 LEU 11 HD23 LEU 11 8.290 -0.895 -0.895 90 3HD2 LEU 11 HD22 LEU 11 9.182 0.273 0.273 91 H GLY 12 HN GLY 12 4.701 -0.972 -0.972 92 1HA GLY 12 HA2 GLY 12 4.043 -3.152 -3.152 93 2HA GLY 12 HA1 GLY 12 5.025 -3.784 -3.784 94 H LYS 13 HN LYS 13 7.345 -3.977 -3.977 95 HA LYS 13 HA LYS 13 9.185 -4.744 -4.744 96 1HB LYS 13 HB2 LYS 13 9.153 -2.281 -2.281 97 2HB LYS 13 HB1 LYS 13 8.370 -2.689 -2.689 98 1HG LYS 13 HG2 LYS 13 10.617 -4.423 -4.423 99 2HG LYS 13 HG1 LYS 13 11.173 -2.801 -2.801 100 1HD LYS 13 HD2 LYS 13 9.465 -3.239 -3.239 101 2HD LYS 13 HD1 LYS 13 11.196 -3.556 -3.556 102 1HE LYS 13 HE2 LYS 13 11.362 -1.342 -1.342 103 2HE LYS 13 HE1 LYS 13 11.156 -1.105 -1.105 104 1HZ LYS 13 HZ3 LYS 13 8.858 -1.265 -1.265 105 2HZ LYS 13 HZ2 LYS 13 9.630 0.193 0.193 106 3HZ LYS 13 HZ1 LYS 13 8.863 -0.702 -0.702 107 H HIS 14 HN HIS 14 7.706 -4.088 -4.088 108 HA HIS 14 HA HIS 14 7.006 -6.967 -6.967 109 1HB HIS 14 HB2 HIS 14 9.294 -5.601 -5.601 110 2HB HIS 14 HB1 HIS 14 8.240 -6.284 -6.284 111 HD1 HIS 14 HD1 HIS 14 10.031 -7.347 -7.347 112 HD2 HIS 14 HD2 HIS 14 8.493 -9.030 -9.030 113 HE1 HIS 14 HE1 HIS 14 10.713 -9.786 -9.786 114 H LEU 15 HN LEU 15 5.731 -3.966 -3.966 115 HA LEU 15 HA LEU 15 4.085 -2.913 -2.913 116 1HB LEU 15 HB2 LEU 15 3.392 -5.771 -5.771 117 2HB LEU 15 HB1 LEU 15 2.586 -4.879 -4.879 118 HG LEU 15 HG LEU 15 1.811 -3.196 -3.196 119 1HD1 LEU 15 HD13 LEU 15 3.683 -3.385 -3.385 120 2HD1 LEU 15 HD12 LEU 15 3.120 -4.991 -4.991 121 3HD1 LEU 15 HD11 LEU 15 2.127 -3.575 -3.575 122 1HD2 LEU 15 HD21 LEU 15 0.608 -5.439 -5.439 123 2HD2 LEU 15 HD23 LEU 15 0.089 -4.498 -4.498 124 3HD2 LEU 15 HD22 LEU 15 1.141 -5.896 -5.896 125 H ASN 16 HN ASN 16 6.064 -2.338 -2.338 126 HA ASN 16 HA ASN 16 6.273 -3.456 -3.456 127 1HB ASN 16 HB2 ASN 16 7.698 -1.007 -1.007 128 2HB ASN 16 HB1 ASN 16 8.183 -2.022 -2.022 129 1HD2 ASN 16 HD21 ASN 16 8.766 -4.383 -4.383 130 2HD2 ASN 16 HD22 ASN 16 9.474 -4.639 -4.639 131 H SER 17 HN SER 17 5.513 -0.214 -0.214 132 HA SER 17 HA SER 17 3.525 0.243 0.243 133 1HB SER 17 HB2 SER 17 6.224 1.468 1.468 134 2HB SER 17 HB1 SER 17 4.886 2.589 2.589 135 HG SER 17 HG SER 17 5.595 0.293 0.293 136 H MET 18 HN MET 18 5.471 2.136 2.136 137 HA MET 18 HA MET 18 3.340 3.920 3.920 138 1HB MET 18 HB2 MET 18 6.020 3.229 3.229 139 2HB MET 18 HB1 MET 18 4.902 4.040 4.040 140 1HG MET 18 HG2 MET 18 5.820 5.904 5.904 141 2HG MET 18 HG1 MET 18 4.558 5.594 5.594 142 1HE MET 18 HE1 MET 18 4.864 4.448 4.448 143 2HE MET 18 HE3 MET 18 6.238 5.077 5.077 144 3HE MET 18 HE2 MET 18 5.218 6.174 6.174 145 H GLU 19 HN GLU 19 4.164 0.701 0.701 146 HA GLU 19 HA GLU 19 2.366 0.934 0.934 147 1HB GLU 19 HB2 GLU 19 3.603 -1.635 -1.635 148 2HB GLU 19 HB1 GLU 19 3.148 -1.189 -1.189 149 1HG GLU 19 HG2 GLU 19 5.343 -0.719 -0.719 150 2HG GLU 19 HG1 GLU 19 5.024 0.741 0.741 151 H ARG 20 HN ARG 20 2.503 -0.975 -0.975 152 HA ARG 20 HA ARG 20 -0.128 -2.139 -2.139 153 1HB ARG 20 HB2 ARG 20 0.114 -2.929 -2.929 154 2HB ARG 20 HB1 ARG 20 1.438 -3.405 -3.405 155 1HG ARG 20 HG2 ARG 20 2.956 -1.987 -1.987 156 2HG ARG 20 HG1 ARG 20 1.714 -0.835 -0.835 157 1HD ARG 20 HD2 ARG 20 1.213 -3.378 -3.378 158 2HD ARG 20 HD1 ARG 20 2.877 -2.886 -2.886 159 HE ARG 20 HE ARG 20 2.061 -1.100 -1.100 160 1HH1 ARG 20 HH11 ARG 20 -0.323 -2.903 -2.903 161 2HH1 ARG 20 HH12 ARG 20 -1.645 -1.841 -1.841 162 1HH2 ARG 20 HH21 ARG 20 0.317 0.472 0.472 163 2HH2 ARG 20 HH22 ARG 20 -1.283 0.082 0.082 164 H VAL 21 HN VAL 21 0.810 0.920 0.920 165 HA VAL 21 HA VAL 21 -1.548 1.297 1.297 166 HB VAL 21 HB VAL 21 0.451 2.752 2.752 167 1HG1 VAL 21 HG11 VAL 21 0.801 2.717 2.717 168 2HG1 VAL 21 HG13 VAL 21 -0.301 4.090 4.090 169 3HG1 VAL 21 HG12 VAL 21 1.216 4.183 4.183 170 1HG2 VAL 21 HG23 VAL 21 -1.876 3.598 3.598 171 2HG2 VAL 21 HG22 VAL 21 -0.689 4.857 4.857 172 3HG2 VAL 21 HG21 VAL 21 -1.883 4.420 4.420 173 H GLU 22 HN GLU 22 -0.794 1.938 1.938 174 HA GLU 22 HA GLU 22 -3.428 3.033 3.033 175 1HB GLU 22 HB2 GLU 22 -1.180 1.998 1.998 176 2HB GLU 22 HB1 GLU 22 -2.670 2.703 2.703 177 1HG GLU 22 HG2 GLU 22 -0.791 4.139 4.139 178 2HG GLU 22 HG1 GLU 22 -0.758 4.341 4.341 179 H TRP 23 HN TRP 23 -1.820 -0.144 -0.144 180 HA TRP 23 HA TRP 23 -3.925 -1.554 -1.554 181 1HB TRP 23 HB2 TRP 23 -2.252 -3.081 -3.081 182 2HB TRP 23 HB1 TRP 23 -1.357 -2.144 -2.144 183 HD1 TRP 23 HD1 TRP 23 -0.549 -3.796 -3.796 184 HE1 TRP 23 HE1 TRP 23 -1.581 -5.755 -5.755 185 HE3 TRP 23 HE3 TRP 23 -5.070 -3.934 -3.934 186 HZ2 TRP 23 HZ2 TRP 23 -4.031 -7.209 -7.209 187 HZ3 TRP 23 HZ3 TRP 23 -6.781 -5.594 -5.594 188 HH2 TRP 23 HH2 TRP 23 -6.262 -7.244 -7.244 189 H LEU 24 HN LEU 24 -3.234 -1.017 -1.017 190 HA LEU 24 HA LEU 24 -5.568 -2.310 -2.310 191 1HB LEU 24 HB2 LEU 24 -3.479 -0.468 -0.468 192 2HB LEU 24 HB1 LEU 24 -5.016 -0.384 -0.384 193 HG LEU 24 HG LEU 24 -3.342 -2.039 -2.039 194 1HD1 LEU 24 HD12 LEU 24 -6.090 -2.917 -2.917 195 2HD1 LEU 24 HD11 LEU 24 -5.111 -3.885 -3.885 196 3HD1 LEU 24 HD13 LEU 24 -5.637 -2.270 -2.270 197 1HD2 LEU 24 HD23 LEU 24 -2.577 -2.884 -2.884 198 2HD2 LEU 24 HD22 LEU 24 -3.033 -4.166 -4.166 199 3HD2 LEU 24 HD21 LEU 24 -4.137 -3.687 -3.687 200 H ARG 25 HN ARG 25 -5.089 0.973 0.973 201 HA ARG 25 HA ARG 25 -7.411 2.212 2.212 202 1HB ARG 25 HB2 ARG 25 -6.801 3.983 3.983 203 2HB ARG 25 HB1 ARG 25 -5.382 3.028 3.028 204 1HG ARG 25 HG2 ARG 25 -6.859 2.084 2.084 205 2HG ARG 25 HG1 ARG 25 -7.847 3.513 3.513 206 1HD ARG 25 HD2 ARG 25 -4.870 3.516 3.516 207 2HD ARG 25 HD1 ARG 25 -6.139 3.920 3.920 208 HE ARG 25 HE ARG 25 -5.424 5.561 5.561 209 1HH1 ARG 25 HH21 ARG 25 -8.251 5.976 5.976 210 2HH1 ARG 25 HH22 ARG 25 -8.130 7.248 7.248 211 1HH2 ARG 25 HH11 ARG 25 -4.701 6.816 6.816 212 2HH2 ARG 25 HH12 ARG 25 -6.099 7.730 7.730 213 H LYS 26 HN LYS 26 -7.058 0.099 0.099 214 HA LYS 26 HA LYS 26 -9.911 0.252 0.252 215 1HB LYS 26 HB2 LYS 26 -7.893 -0.294 -0.294 216 2HB LYS 26 HB1 LYS 26 -8.054 -1.931 -1.931 217 1HG LYS 26 HG2 LYS 26 -10.488 -1.874 -1.874 218 2HG LYS 26 HG1 LYS 26 -10.205 -0.316 -0.316 219 1HD LYS 26 HD2 LYS 26 -9.883 -1.680 -1.680 220 2HD LYS 26 HD1 LYS 26 -8.241 -1.690 -1.690 221 1HE LYS 26 HE2 LYS 26 -8.647 -3.973 -3.973 222 2HE LYS 26 HE1 LYS 26 -9.083 -3.747 -3.747 223 1HZ LYS 26 HZ2 LYS 26 -11.015 -3.659 -3.659 224 2HZ LYS 26 HZ1 LYS 26 -10.748 -5.015 -5.015 225 3HZ LYS 26 HZ3 LYS 26 -11.388 -3.596 -3.596 226 H LYS 27 HN LYS 27 -7.707 -2.045 -2.045 227 HA LYS 27 HA LYS 27 -9.402 -4.238 -4.238 228 1HB LYS 27 HB2 LYS 27 -6.920 -3.907 -3.907 229 2HB LYS 27 HB1 LYS 27 -7.512 -3.130 -3.130 230 1HG LYS 27 HG2 LYS 27 -8.950 -5.284 -5.284 231 2HG LYS 27 HG1 LYS 27 -7.834 -6.002 -6.002 232 1HD LYS 27 HD2 LYS 27 -6.007 -4.905 -4.905 233 2HD LYS 27 HD1 LYS 27 -7.302 -5.021 -5.021 234 1HE LYS 27 HE2 LYS 27 -6.321 -7.353 -7.353 235 2HE LYS 27 HE1 LYS 27 -5.764 -7.011 -7.011 236 1HZ LYS 27 HZ3 LYS 27 -8.124 -7.145 -7.145 237 2HZ LYS 27 HZ2 LYS 27 -8.546 -7.656 -7.656 238 3HZ LYS 27 HZ1 LYS 27 -7.518 -8.608 -8.608 239 H LEU 28 HN LEU 28 -9.184 -1.166 -1.166 240 HA LEU 28 HA LEU 28 -10.935 -1.821 -1.821 241 1HB LEU 28 HB2 LEU 28 -10.343 0.820 0.820 242 2HB LEU 28 HB1 LEU 28 -11.356 0.700 0.700 243 HG LEU 28 HG LEU 28 -8.679 -0.633 -0.633 244 1HD1 LEU 28 HD11 LEU 28 -8.218 1.575 1.575 245 2HD1 LEU 28 HD13 LEU 28 -9.052 2.365 2.365 246 3HD1 LEU 28 HD12 LEU 28 -7.563 1.467 1.467 247 1HD2 LEU 28 HD23 LEU 28 -10.283 -0.729 -0.729 248 2HD2 LEU 28 HD22 LEU 28 -8.804 0.120 0.120 249 3HD2 LEU 28 HD21 LEU 28 -10.271 1.033 1.033 250 H GLN 29 HN GLN 29 -11.648 -0.417 -0.417 251 HA GLN 29 HA GLN 29 -14.520 -0.265 -0.265 252 1HB GLN 29 HB2 GLN 29 -12.693 -0.047 -0.047 253 2HB GLN 29 HB1 GLN 29 -14.431 -0.204 -0.204 254 1HG GLN 29 HG2 GLN 29 -14.313 2.093 2.093 255 2HG GLN 29 HG1 GLN 29 -14.484 1.719 1.719 256 1HE2 GLN 29 HE21 GLN 29 -12.590 2.008 2.008 257 2HE2 GLN 29 HE22 GLN 29 -11.178 2.758 2.758 258 H ASP 30 HN ASP 30 -12.339 -2.708 -2.708 259 HA ASP 30 HA ASP 30 -14.330 -4.451 -4.451 260 1HB ASP 30 HB2 ASP 30 -11.587 -5.109 -5.109 261 2HB ASP 30 HB1 ASP 30 -12.578 -6.241 -6.241 262 H VAL 31 HN VAL 31 -12.714 -4.548 -4.548 263 HA VAL 31 HA VAL 31 -14.293 -6.727 -6.727 264 HB VAL 31 HB VAL 31 -12.830 -4.508 -4.508 265 1HG1 VAL 31 HG13 VAL 31 -13.972 -7.164 -7.164 266 2HG1 VAL 31 HG12 VAL 31 -12.817 -6.219 -6.219 267 3HG1 VAL 31 HG11 VAL 31 -14.409 -5.556 -5.556 268 1HG2 VAL 31 HG23 VAL 31 -11.999 -7.324 -7.324 269 2HG2 VAL 31 HG22 VAL 31 -11.318 -5.821 -5.821 270 3HG2 VAL 31 HG21 VAL 31 -11.072 -6.269 -6.269 271 H HIS 32 HN HIS 32 -14.766 -3.182 -3.182 272 HA HIS 32 HA HIS 32 -17.005 -3.028 -3.028 273 1HB HIS 32 HB2 HIS 32 -15.557 -1.186 -1.186 274 2HB HIS 32 HB1 HIS 32 -17.067 -1.204 -1.204 275 HD1 HIS 32 HD1 HIS 32 -19.284 -1.139 -1.139 276 HD2 HIS 32 HD2 HIS 32 -15.685 0.567 0.567 277 HE1 HIS 32 HE1 HIS 32 -19.853 0.447 0.447 278 H ASN 33 HN ASN 33 -16.865 -3.491 -3.491 279 HA ASN 33 HA ASN 33 -19.733 -3.738 -3.738 280 1HB ASN 33 HB2 ASN 33 -17.321 -4.461 -4.461 281 2HB ASN 33 HB1 ASN 33 -18.942 -4.931 -4.931 282 1HD2 ASN 33 HD21 ASN 33 -16.774 -2.167 -2.167 283 2HD2 ASN 33 HD22 ASN 33 -17.803 -1.027 -1.027 284 H PHE 34 HN PHE 34 -17.096 -6.059 -6.059 285 HA PHE 34 HA PHE 34 -18.756 -8.440 -8.440 286 1HB PHE 34 HB2 PHE 34 -15.949 -7.801 -7.801 287 2HB PHE 34 HB1 PHE 34 -16.608 -9.239 -9.239 288 HD1 PHE 34 HD2 PHE 34 -17.388 -11.153 -11.153 289 HD2 PHE 34 HD1 PHE 34 -15.598 -7.705 -7.705 290 HE1 PHE 34 HE2 PHE 34 -17.072 -12.431 -12.431 291 HE2 PHE 34 HE1 PHE 34 -15.282 -8.983 -8.983 292 HZ PHE 34 HZ PHE 34 -16.018 -11.347 -11.347 293 H VAL 35 HN VAL 35 -18.537 -9.980 -9.980 294 HA VAL 35 HA VAL 35 -19.830 -8.457 -8.457 295 HB VAL 35 HB VAL 35 -19.921 -11.471 -11.471 296 1HG1 VAL 35 HG11 VAL 35 -21.547 -9.517 -9.517 297 2HG1 VAL 35 HG13 VAL 35 -22.013 -11.198 -11.198 298 3HG1 VAL 35 HG12 VAL 35 -20.515 -10.820 -10.820 299 1HG2 VAL 35 HG23 VAL 35 -21.800 -9.309 -9.309 300 2HG2 VAL 35 HG22 VAL 35 -20.955 -10.526 -10.526 301 3HG2 VAL 35 HG21 VAL 35 -22.263 -11.007 -11.007 302 H ALA 36 HN ALA 36 -17.215 -8.067 -8.067 303 HA ALA 36 HA ALA 36 -15.242 -8.203 -8.203 304 1HB ALA 36 HB1 ALA 36 -16.970 -8.281 -8.281 305 2HB ALA 36 HB3 ALA 36 -16.696 -10.023 -10.023 306 3HB ALA 36 HB2 ALA 36 -15.365 -8.914 -8.914 307 H LEU 37 HN LEU 37 -15.303 -9.815 -9.815 308 HA LEU 37 HA LEU 37 -14.284 -12.486 -12.486 309 1HB LEU 37 HB2 LEU 37 -15.571 -11.472 -11.472 310 2HB LEU 37 HB1 LEU 37 -14.530 -12.893 -12.893 311 HG LEU 37 HG LEU 37 -16.561 -12.845 -12.845 312 1HD1 LEU 37 HD11 LEU 37 -17.272 -13.235 -13.235 313 2HD1 LEU 37 HD13 LEU 37 -18.310 -13.700 -13.700 314 3HD1 LEU 37 HD12 LEU 37 -17.914 -12.003 -12.003 315 1HD2 LEU 37 HD22 LEU 37 -15.005 -14.740 -14.740 316 2HD2 LEU 37 HD21 LEU 37 -16.679 -15.239 -15.239 317 3HD2 LEU 37 HD23 LEU 37 -15.638 -14.956 -14.956 318 H GLY 38 HN GLY 38 -12.219 -13.146 -13.146 319 1HA GLY 38 HA2 GLY 38 -10.443 -12.338 -12.338 320 2HA GLY 38 HA1 GLY 38 -10.288 -11.054 -11.054 321 H ALA 39 HN ALA 39 -10.194 -12.095 -12.095 322 HA ALA 39 HA ALA 39 -7.998 -14.122 -14.122 323 1HB ALA 39 HB1 ALA 39 -8.781 -12.132 -12.132 324 2HB ALA 39 HB3 ALA 39 -7.463 -13.297 -13.297 325 3HB ALA 39 HB2 ALA 39 -7.386 -12.015 -12.015 Start of MODEL 8 1 1H SER 1 HT1 SER 1 -3.824 -18.736 -18.736 2 2H SER 1 HT3 SER 1 -2.248 -19.184 -19.184 3 3H SER 1 HT2 SER 1 -2.596 -18.792 -18.792 4 HA SER 1 HA SER 1 -1.436 -16.962 -16.962 5 1HB SER 1 HB2 SER 1 -3.771 -16.938 -16.938 6 2HB SER 1 HB1 SER 1 -2.437 -15.788 -15.788 7 HG SER 1 HG SER 1 -2.047 -17.419 -17.419 8 H VAL 2 HN VAL 2 -1.792 -15.698 -15.698 9 HA VAL 2 HA VAL 2 -4.534 -15.060 -15.060 10 HB VAL 2 HB VAL 2 -2.670 -15.604 -15.604 11 1HG1 VAL 2 HG11 VAL 2 -0.930 -14.175 -14.175 12 2HG1 VAL 2 HG13 VAL 2 -1.748 -12.763 -12.763 13 3HG1 VAL 2 HG12 VAL 2 -1.022 -13.956 -13.956 14 1HG2 VAL 2 HG23 VAL 2 -4.806 -14.368 -14.368 15 2HG2 VAL 2 HG22 VAL 2 -3.454 -14.060 -14.060 16 3HG2 VAL 2 HG21 VAL 2 -3.890 -12.867 -12.867 17 H SER 3 HN SER 3 -1.778 -13.310 -13.310 18 HA SER 3 HA SER 3 -3.330 -10.794 -10.794 19 1HB SER 3 HB2 SER 3 -0.892 -10.745 -10.745 20 2HB SER 3 HB1 SER 3 -0.552 -11.376 -11.376 21 HG SER 3 HG SER 3 -1.545 -8.864 -8.864 22 H GLU 4 HN GLU 4 -1.528 -12.722 -12.722 23 HA GLU 4 HA GLU 4 -3.592 -13.144 -13.144 24 1HB GLU 4 HB2 GLU 4 -3.710 -10.697 -10.697 25 2HB GLU 4 HB1 GLU 4 -1.971 -10.611 -10.611 26 1HG GLU 4 HG2 GLU 4 -2.785 -12.439 -12.439 27 2HG GLU 4 HG1 GLU 4 -4.106 -11.276 -11.276 28 H ILE 5 HN ILE 5 -0.200 -12.039 -12.039 29 HA ILE 5 HA ILE 5 1.754 -12.771 -12.771 30 HB ILE 5 HB ILE 5 1.313 -14.340 -14.340 31 1HG1 ILE 5 HG12 ILE 5 2.918 -15.821 -15.821 32 2HG1 ILE 5 HG11 ILE 5 3.409 -14.181 -14.181 33 1HG2 ILE 5 HG23 ILE 5 0.393 -16.148 -16.148 34 2HG2 ILE 5 HG22 ILE 5 0.982 -16.772 -16.772 35 3HG2 ILE 5 HG21 ILE 5 -0.449 -15.745 -15.745 36 1HD1 ILE 5 HD11 ILE 5 2.988 -16.450 -16.450 37 2HD1 ILE 5 HD13 ILE 5 4.550 -15.837 -15.837 38 3HD1 ILE 5 HD12 ILE 5 3.483 -14.809 -14.809 39 H GLN 6 HN GLN 6 -0.419 -12.479 -12.479 40 HA GLN 6 HA GLN 6 0.225 -14.603 -14.603 41 1HB GLN 6 HB2 GLN 6 -2.166 -13.023 -13.023 42 2HB GLN 6 HB1 GLN 6 -1.729 -12.920 -12.920 43 1HG GLN 6 HG2 GLN 6 -3.133 -14.826 -14.826 44 2HG GLN 6 HG1 GLN 6 -1.502 -15.488 -15.488 45 1HE2 GLN 6 HE21 GLN 6 -0.626 -16.438 -16.438 46 2HE2 GLN 6 HE22 GLN 6 -1.641 -16.788 -16.788 47 H LEU 7 HN LEU 7 0.051 -11.048 -11.048 48 HA LEU 7 HA LEU 7 1.170 -10.338 -10.338 49 1HB LEU 7 HB2 LEU 7 1.077 -8.885 -8.885 50 2HB LEU 7 HB1 LEU 7 1.734 -8.156 -8.156 51 HG LEU 7 HG LEU 7 -1.057 -9.325 -9.325 52 1HD1 LEU 7 HD12 LEU 7 -0.072 -6.504 -6.504 53 2HD1 LEU 7 HD11 LEU 7 -1.744 -6.870 -6.870 54 3HD1 LEU 7 HD13 LEU 7 -1.057 -7.505 -7.505 55 1HD2 LEU 7 HD23 LEU 7 0.497 -7.703 -7.703 56 2HD2 LEU 7 HD22 LEU 7 -0.428 -9.182 -9.182 57 3HD2 LEU 7 HD21 LEU 7 -1.265 -7.655 -7.655 58 H MET 8 HN MET 8 2.681 -11.346 -11.346 59 HA MET 8 HA MET 8 5.362 -10.477 -10.477 60 1HB MET 8 HB2 MET 8 4.149 -12.792 -12.792 61 2HB MET 8 HB1 MET 8 5.900 -12.648 -12.648 62 1HG MET 8 HG2 MET 8 4.232 -10.308 -10.308 63 2HG MET 8 HG1 MET 8 4.745 -11.555 -11.555 64 1HE MET 8 HE2 MET 8 7.127 -12.551 -12.551 65 2HE MET 8 HE1 MET 8 8.489 -11.471 -11.471 66 3HE MET 8 HE3 MET 8 7.118 -11.477 -11.477 67 H HIS 9 HN HIS 9 3.676 -13.465 -13.465 68 HA HIS 9 HA HIS 9 6.008 -14.515 -14.515 69 1HB HIS 9 HB2 HIS 9 3.919 -15.805 -15.805 70 2HB HIS 9 HB1 HIS 9 3.177 -15.383 -15.383 71 HD1 HIS 9 HD1 HIS 9 6.600 -16.763 -16.763 72 HD2 HIS 9 HD2 HIS 9 3.634 -17.397 -17.397 73 HE1 HIS 9 HE1 HIS 9 7.401 -18.676 -18.676 74 H ASN 10 HN ASN 10 2.897 -12.997 -12.997 75 HA ASN 10 HA ASN 10 4.242 -12.068 -12.068 76 1HB ASN 10 HB2 ASN 10 1.741 -13.700 -13.700 77 2HB ASN 10 HB1 ASN 10 1.777 -12.447 -12.447 78 1HD2 ASN 10 HD21 ASN 10 3.500 -15.398 -15.398 79 2HD2 ASN 10 HD22 ASN 10 4.224 -15.716 -15.716 80 H LEU 11 HN LEU 11 4.369 -9.917 -9.917 81 HA LEU 11 HA LEU 11 2.167 -8.517 -8.517 82 1HB LEU 11 HB2 LEU 11 4.757 -8.086 -8.086 83 2HB LEU 11 HB1 LEU 11 4.525 -7.148 -7.148 84 HG LEU 11 HG LEU 11 2.497 -6.137 -6.137 85 1HD1 LEU 11 HD13 LEU 11 3.520 -7.752 -7.752 86 2HD1 LEU 11 HD12 LEU 11 4.542 -6.342 -6.342 87 3HD1 LEU 11 HD11 LEU 11 2.789 -6.197 -6.197 88 1HD2 LEU 11 HD23 LEU 11 4.342 -4.871 -4.871 89 2HD2 LEU 11 HD22 LEU 11 4.004 -4.269 -4.269 90 3HD2 LEU 11 HD21 LEU 11 5.403 -5.304 -5.304 91 H GLY 12 HN GLY 12 0.547 -9.054 -9.054 92 1HA GLY 12 HA2 GLY 12 -0.855 -8.333 -8.333 93 2HA GLY 12 HA1 GLY 12 0.164 -6.901 -6.901 94 H LYS 13 HN LYS 13 1.043 -10.365 -10.365 95 HA LYS 13 HA LYS 13 2.001 -11.618 -11.618 96 1HB LYS 13 HB2 LYS 13 0.034 -10.869 -10.869 97 2HB LYS 13 HB1 LYS 13 0.969 -9.486 -9.486 98 1HG LYS 13 HG2 LYS 13 1.426 -10.931 -10.931 99 2HG LYS 13 HG1 LYS 13 2.726 -11.409 -11.409 100 1HD LYS 13 HD2 LYS 13 0.071 -12.771 -12.771 101 2HD LYS 13 HD1 LYS 13 1.084 -13.217 -13.217 102 1HE LYS 13 HE2 LYS 13 2.306 -14.535 -14.535 103 2HE LYS 13 HE1 LYS 13 2.790 -13.115 -13.115 104 1HZ LYS 13 HZ1 LYS 13 0.697 -13.350 -13.350 105 2HZ LYS 13 HZ3 LYS 13 0.382 -14.799 -14.799 106 3HZ LYS 13 HZ2 LYS 13 1.746 -14.675 -14.675 107 H HIS 14 HN HIS 14 2.618 -8.415 -8.415 108 HA HIS 14 HA HIS 14 5.334 -8.234 -8.234 109 1HB HIS 14 HB2 HIS 14 5.485 -10.054 -10.054 110 2HB HIS 14 HB1 HIS 14 5.063 -8.817 -8.817 111 HD1 HIS 14 HD1 HIS 14 6.808 -6.918 -6.918 112 HD2 HIS 14 HD2 HIS 14 8.112 -9.846 -9.846 113 HE1 HIS 14 HE1 HIS 14 9.300 -6.564 -6.564 114 H LEU 15 HN LEU 15 4.968 -6.059 -6.059 115 HA LEU 15 HA LEU 15 4.496 -4.236 -4.236 116 1HB LEU 15 HB2 LEU 15 3.195 -4.039 -4.039 117 2HB LEU 15 HB1 LEU 15 2.989 -2.887 -2.887 118 HG LEU 15 HG LEU 15 2.311 -5.810 -5.810 119 1HD1 LEU 15 HD11 LEU 15 1.042 -4.947 -4.947 120 2HD1 LEU 15 HD13 LEU 15 0.470 -3.604 -3.604 121 3HD1 LEU 15 HD12 LEU 15 -0.011 -5.254 -5.254 122 1HD2 LEU 15 HD22 LEU 15 1.821 -3.238 -3.238 123 2HD2 LEU 15 HD21 LEU 15 2.294 -4.814 -4.814 124 3HD2 LEU 15 HD23 LEU 15 0.628 -4.531 -4.531 125 H ASN 16 HN ASN 16 4.640 -1.857 -1.857 126 HA ASN 16 HA ASN 16 6.964 -1.828 -1.828 127 1HB ASN 16 HB2 ASN 16 8.213 -2.304 -2.304 128 2HB ASN 16 HB1 ASN 16 7.409 -0.988 -0.988 129 1HD2 ASN 16 HD21 ASN 16 8.185 1.191 1.191 130 2HD2 ASN 16 HD22 ASN 16 9.555 1.509 1.509 131 H SER 17 HN SER 17 6.387 -0.193 -0.193 132 HA SER 17 HA SER 17 5.468 1.791 1.791 133 1HB SER 17 HB2 SER 17 7.096 2.770 2.770 134 2HB SER 17 HB1 SER 17 6.476 3.819 3.819 135 HG SER 17 HG SER 17 8.613 2.123 2.123 136 H MET 18 HN MET 18 5.259 3.505 3.505 137 HA MET 18 HA MET 18 2.459 4.057 4.057 138 1HB MET 18 HB2 MET 18 4.456 4.470 4.470 139 2HB MET 18 HB1 MET 18 2.742 4.739 4.739 140 1HG MET 18 HG2 MET 18 2.678 6.255 6.255 141 2HG MET 18 HG1 MET 18 4.431 6.092 6.092 142 1HE MET 18 HE2 MET 18 1.461 7.687 7.687 143 2HE MET 18 HE1 MET 18 1.904 8.438 8.438 144 3HE MET 18 HE3 MET 18 1.685 6.686 6.686 145 H GLU 19 HN GLU 19 4.198 1.613 1.613 146 HA GLU 19 HA GLU 19 1.925 0.633 0.633 147 1HB GLU 19 HB2 GLU 19 4.551 -0.686 -0.686 148 2HB GLU 19 HB1 GLU 19 3.371 -1.409 -1.409 149 1HG GLU 19 HG2 GLU 19 4.602 -0.340 -0.340 150 2HG GLU 19 HG1 GLU 19 3.629 1.053 1.053 151 H ARG 20 HN ARG 20 2.954 0.206 0.206 152 HA ARG 20 HA ARG 20 0.936 -1.991 -1.991 153 1HB ARG 20 HB2 ARG 20 3.460 -2.365 -2.365 154 2HB ARG 20 HB1 ARG 20 3.164 -1.335 -1.335 155 1HG ARG 20 HG2 ARG 20 1.102 -3.391 -3.391 156 2HG ARG 20 HG1 ARG 20 2.714 -4.082 -4.082 157 1HD ARG 20 HD2 ARG 20 2.840 -3.451 -3.451 158 2HD ARG 20 HD1 ARG 20 2.242 -1.835 -1.835 159 HE ARG 20 HE ARG 20 0.021 -2.591 -2.591 160 1HH1 ARG 20 HH21 ARG 20 0.150 -5.238 -5.238 161 2HH1 ARG 20 HH22 ARG 20 0.045 -6.352 -6.352 162 1HH2 ARG 20 HH11 ARG 20 0.855 -3.969 -3.969 163 2HH2 ARG 20 HH12 ARG 20 0.458 -5.628 -5.628 164 H VAL 21 HN VAL 21 0.163 0.735 0.735 165 HA VAL 21 HA VAL 21 -1.241 0.956 0.956 166 HB VAL 21 HB VAL 21 0.637 2.417 2.417 167 1HG1 VAL 21 HG11 VAL 21 1.192 2.736 2.736 168 2HG1 VAL 21 HG13 VAL 21 0.022 4.048 4.048 169 3HG1 VAL 21 HG12 VAL 21 1.441 4.119 4.119 170 1HG2 VAL 21 HG21 VAL 21 -1.798 3.180 3.180 171 2HG2 VAL 21 HG23 VAL 21 -0.518 4.386 4.386 172 3HG2 VAL 21 HG22 VAL 21 -1.540 4.325 4.325 173 H GLU 22 HN GLU 22 -0.762 2.504 2.504 174 HA GLU 22 HA GLU 22 -3.554 3.321 3.321 175 1HB GLU 22 HB2 GLU 22 -1.160 3.039 3.039 176 2HB GLU 22 HB1 GLU 22 -2.763 3.176 3.176 177 1HG GLU 22 HG2 GLU 22 -1.905 5.404 5.404 178 2HG GLU 22 HG1 GLU 22 -3.096 5.260 5.260 179 H TRP 23 HN TRP 23 -1.688 0.350 0.350 180 HA TRP 23 HA TRP 23 -3.359 -1.103 -1.103 181 1HB TRP 23 HB2 TRP 23 -2.009 -2.900 -2.900 182 2HB TRP 23 HB1 TRP 23 -1.011 -1.614 -1.614 183 HD1 TRP 23 HD1 TRP 23 -1.029 -1.309 -1.309 184 HE1 TRP 23 HE1 TRP 23 -1.340 -3.115 -3.115 185 HE3 TRP 23 HE3 TRP 23 -3.201 -4.909 -4.909 186 HZ2 TRP 23 HZ2 TRP 23 -2.292 -5.708 -5.708 187 HZ3 TRP 23 HZ3 TRP 23 -3.879 -7.022 -7.022 188 HH2 TRP 23 HH2 TRP 23 -3.404 -7.466 -7.466 189 H LEU 24 HN LEU 24 -3.663 -0.568 -0.568 190 HA LEU 24 HA LEU 24 -5.934 -2.375 -2.375 191 1HB LEU 24 HB2 LEU 24 -4.830 -0.225 -0.225 192 2HB LEU 24 HB1 LEU 24 -6.091 -1.382 -1.382 193 HG LEU 24 HG LEU 24 -3.477 -2.269 -2.269 194 1HD1 LEU 24 HD12 LEU 24 -4.090 -1.830 -1.830 195 2HD1 LEU 24 HD11 LEU 24 -2.690 -2.709 -2.709 196 3HD1 LEU 24 HD13 LEU 24 -2.872 -0.990 -0.990 197 1HD2 LEU 24 HD22 LEU 24 -5.840 -3.560 -3.560 198 2HD2 LEU 24 HD21 LEU 24 -4.632 -4.185 -4.185 199 3HD2 LEU 24 HD23 LEU 24 -4.308 -4.187 -4.187 200 H ARG 25 HN ARG 25 -5.498 1.074 1.074 201 HA ARG 25 HA ARG 25 -8.098 2.046 2.046 202 1HB ARG 25 HB2 ARG 25 -5.842 3.222 3.222 203 2HB ARG 25 HB1 ARG 25 -6.704 3.123 3.123 204 1HG ARG 25 HG2 ARG 25 -8.653 4.214 4.214 205 2HG ARG 25 HG1 ARG 25 -7.712 4.402 4.402 206 1HD ARG 25 HD2 ARG 25 -6.495 5.418 5.418 207 2HD ARG 25 HD1 ARG 25 -7.864 6.319 6.319 208 HE ARG 25 HE ARG 25 -6.573 6.728 6.728 209 1HH1 ARG 25 HH21 ARG 25 -4.765 7.771 7.771 210 2HH1 ARG 25 HH22 ARG 25 -3.253 7.031 7.031 211 1HH2 ARG 25 HH11 ARG 25 -4.666 4.628 4.628 212 2HH2 ARG 25 HH12 ARG 25 -3.196 5.239 5.239 213 H LYS 26 HN LYS 26 -6.868 0.543 0.543 214 HA LYS 26 HA LYS 26 -9.574 0.647 0.647 215 1HB LYS 26 HB2 LYS 26 -7.001 0.564 0.564 216 2HB LYS 26 HB1 LYS 26 -7.643 -1.050 -1.050 217 1HG LYS 26 HG2 LYS 26 -9.510 1.213 1.213 218 2HG LYS 26 HG1 LYS 26 -8.137 1.084 1.084 219 1HD LYS 26 HD2 LYS 26 -9.445 -0.390 -0.390 220 2HD LYS 26 HD1 LYS 26 -8.970 -1.533 -1.533 221 1HE LYS 26 HE2 LYS 26 -10.996 -1.302 -1.302 222 2HE LYS 26 HE1 LYS 26 -11.336 0.274 0.274 223 1HZ LYS 26 HZ1 LYS 26 -11.716 -0.812 -0.812 224 2HZ LYS 26 HZ3 LYS 26 -11.397 -2.328 -2.328 225 3HZ LYS 26 HZ2 LYS 26 -12.753 -1.436 -1.436 226 H LYS 27 HN LYS 27 -7.289 -1.812 -1.812 227 HA LYS 27 HA LYS 27 -8.717 -4.186 -4.186 228 1HB LYS 27 HB2 LYS 27 -6.554 -4.467 -4.467 229 2HB LYS 27 HB1 LYS 27 -6.791 -3.290 -3.290 230 1HG LYS 27 HG2 LYS 27 -8.602 -5.371 -5.371 231 2HG LYS 27 HG1 LYS 27 -7.103 -6.161 -6.161 232 1HD LYS 27 HD2 LYS 27 -6.153 -4.105 -4.105 233 2HD LYS 27 HD1 LYS 27 -7.644 -4.493 -4.493 234 1HE LYS 27 HE2 LYS 27 -5.359 -6.354 -6.354 235 2HE LYS 27 HE1 LYS 27 -5.831 -5.792 -5.792 236 1HZ LYS 27 HZ3 LYS 27 -8.073 -6.903 -6.903 237 2HZ LYS 27 HZ2 LYS 27 -7.226 -7.723 -7.723 238 3HZ LYS 27 HZ1 LYS 27 -6.763 -7.905 -7.905 239 H LEU 28 HN LEU 28 -9.148 -1.949 -1.949 240 HA LEU 28 HA LEU 28 -11.214 -3.544 -3.544 241 1HB LEU 28 HB2 LEU 28 -9.790 -1.655 -1.655 242 2HB LEU 28 HB1 LEU 28 -10.934 -0.545 -0.545 243 HG LEU 28 HG LEU 28 -12.674 -2.280 -2.280 244 1HD1 LEU 28 HD13 LEU 28 -10.801 -3.583 -3.583 245 2HD1 LEU 28 HD12 LEU 28 -10.300 -2.136 -2.136 246 3HD1 LEU 28 HD11 LEU 28 -11.862 -2.878 -2.878 247 1HD2 LEU 28 HD22 LEU 28 -12.481 0.250 0.250 248 2HD2 LEU 28 HD21 LEU 28 -13.026 -0.587 -0.587 249 3HD2 LEU 28 HD23 LEU 28 -11.358 -0.032 -0.032 250 H GLN 29 HN GLN 29 -11.323 -0.741 -0.741 251 HA GLN 29 HA GLN 29 -14.277 -1.045 -1.045 252 1HB GLN 29 HB2 GLN 29 -12.395 1.070 1.070 253 2HB GLN 29 HB1 GLN 29 -14.134 1.059 1.059 254 1HG GLN 29 HG2 GLN 29 -12.761 1.228 1.228 255 2HG GLN 29 HG1 GLN 29 -13.592 2.543 2.543 256 1HE2 GLN 29 HE21 GLN 29 -14.054 -0.209 -0.209 257 2HE2 GLN 29 HE22 GLN 29 -15.746 -0.120 -0.120 258 H ASP 30 HN ASP 30 -12.378 -3.081 -3.081 259 HA ASP 30 HA ASP 30 -12.602 -2.731 -2.731 260 1HB ASP 30 HB2 ASP 30 -11.060 -4.412 -4.412 261 2HB ASP 30 HB1 ASP 30 -11.955 -5.437 -5.437 262 H VAL 31 HN VAL 31 -13.824 -5.103 -5.103 263 HA VAL 31 HA VAL 31 -15.837 -6.243 -6.243 264 HB VAL 31 HB VAL 31 -15.857 -6.104 -6.104 265 1HG1 VAL 31 HG11 VAL 31 -17.345 -7.773 -7.773 266 2HG1 VAL 31 HG13 VAL 31 -17.135 -8.320 -8.320 267 3HG1 VAL 31 HG12 VAL 31 -18.007 -6.823 -6.823 268 1HG2 VAL 31 HG21 VAL 31 -14.641 -8.140 -8.140 269 2HG2 VAL 31 HG23 VAL 31 -13.778 -7.134 -7.134 270 3HG2 VAL 31 HG22 VAL 31 -14.854 -8.409 -8.409 271 H HIS 32 HN HIS 32 -15.818 -3.462 -3.462 272 HA HIS 32 HA HIS 32 -18.625 -2.853 -2.853 273 1HB HIS 32 HB2 HIS 32 -16.177 -1.091 -1.091 274 2HB HIS 32 HB1 HIS 32 -17.825 -0.495 -0.495 275 HD1 HIS 32 HD1 HIS 32 -18.742 -0.644 -0.644 276 HD2 HIS 32 HD2 HIS 32 -15.734 -3.463 -3.463 277 HE1 HIS 32 HE1 HIS 32 -18.391 -1.825 -1.825 278 H ASN 33 HN ASN 33 -15.920 -1.784 -1.784 279 HA ASN 33 HA ASN 33 -17.930 -0.637 -0.637 280 1HB ASN 33 HB2 ASN 33 -14.965 -0.020 -0.020 281 2HB ASN 33 HB1 ASN 33 -16.044 0.717 0.717 282 1HD2 ASN 33 HD21 ASN 33 -17.805 2.147 2.147 283 2HD2 ASN 33 HD22 ASN 33 -17.638 2.841 2.841 284 H PHE 34 HN PHE 34 -18.107 -3.135 -3.135 285 HA PHE 34 HA PHE 34 -16.272 -3.779 -3.779 286 1HB PHE 34 HB2 PHE 34 -16.191 -5.150 -5.150 287 2HB PHE 34 HB1 PHE 34 -17.276 -6.142 -6.142 288 HD1 PHE 34 HD2 PHE 34 -16.504 -6.669 -6.669 289 HD2 PHE 34 HD1 PHE 34 -13.856 -5.375 -5.375 290 HE1 PHE 34 HE2 PHE 34 -14.570 -7.582 -7.582 291 HE2 PHE 34 HE1 PHE 34 -11.928 -6.286 -6.286 292 HZ PHE 34 HZ PHE 34 -12.281 -7.392 -7.392 293 H VAL 35 HN VAL 35 -17.360 -4.317 -4.317 294 HA VAL 35 HA VAL 35 -20.183 -5.285 -5.285 295 HB VAL 35 HB VAL 35 -19.185 -3.149 -3.149 296 1HG1 VAL 35 HG13 VAL 35 -21.839 -4.584 -4.584 297 2HG1 VAL 35 HG12 VAL 35 -21.688 -3.034 -3.034 298 3HG1 VAL 35 HG11 VAL 35 -20.828 -4.445 -4.445 299 1HG2 VAL 35 HG21 VAL 35 -21.042 -3.060 -3.060 300 2HG2 VAL 35 HG23 VAL 35 -19.535 -2.169 -2.169 301 3HG2 VAL 35 HG22 VAL 35 -20.949 -1.767 -1.767 302 H ALA 36 HN ALA 36 -17.718 -4.656 -4.656 303 HA ALA 36 HA ALA 36 -17.522 -7.510 -7.510 304 1HB ALA 36 HB3 ALA 36 -18.844 -5.615 -5.615 305 2HB ALA 36 HB2 ALA 36 -18.320 -7.256 -7.256 306 3HB ALA 36 HB1 ALA 36 -19.606 -6.990 -6.990 307 H LEU 37 HN LEU 37 -17.011 -4.329 -4.329 308 HA LEU 37 HA LEU 37 -14.317 -5.222 -5.222 309 1HB LEU 37 HB2 LEU 37 -16.168 -3.758 -3.758 310 2HB LEU 37 HB1 LEU 37 -15.263 -2.445 -2.445 311 HG LEU 37 HG LEU 37 -13.797 -4.666 -4.666 312 1HD1 LEU 37 HD12 LEU 37 -15.008 -2.199 -2.199 313 2HD1 LEU 37 HD11 LEU 37 -13.884 -3.310 -3.310 314 3HD1 LEU 37 HD13 LEU 37 -15.488 -3.868 -3.868 315 1HD2 LEU 37 HD22 LEU 37 -13.272 -1.775 -1.775 316 2HD2 LEU 37 HD21 LEU 37 -12.344 -3.205 -3.205 317 3HD2 LEU 37 HD23 LEU 37 -12.294 -2.612 -2.612 318 H GLY 38 HN GLY 38 -12.706 -4.968 -4.968 319 1HA GLY 38 HA2 GLY 38 -12.708 -2.532 -2.532 320 2HA GLY 38 HA1 GLY 38 -12.020 -4.082 -4.082 321 H ALA 39 HN ALA 39 -11.720 -1.877 -1.877 322 HA ALA 39 HA ALA 39 -8.825 -1.593 -1.593 323 1HB ALA 39 HB2 ALA 39 -9.917 -3.051 -3.051 324 2HB ALA 39 HB1 ALA 39 -8.267 -2.443 -2.443 325 3HB ALA 39 HB3 ALA 39 -8.830 -3.703 -3.703 Start of MODEL 9 1 1H SER 1 HT1 SER 1 14.742 -8.847 -8.847 2 2H SER 1 HT3 SER 1 15.061 -10.196 -10.196 3 3H SER 1 HT2 SER 1 16.266 -9.024 -9.024 4 HA SER 1 HA SER 1 16.396 -9.591 -9.591 5 1HB SER 1 HB2 SER 1 17.268 -11.947 -11.947 6 2HB SER 1 HB1 SER 1 17.917 -10.793 -10.793 7 HG SER 1 HG SER 1 17.030 -12.946 -12.946 8 H VAL 2 HN VAL 2 15.594 -10.759 -10.759 9 HA VAL 2 HA VAL 2 13.079 -12.322 -12.322 10 HB VAL 2 HB VAL 2 12.329 -11.341 -11.341 11 1HG1 VAL 2 HG12 VAL 2 11.324 -10.809 -10.809 12 2HG1 VAL 2 HG11 VAL 2 12.470 -9.477 -9.477 13 3HG1 VAL 2 HG13 VAL 2 11.266 -9.449 -9.449 14 1HG2 VAL 2 HG21 VAL 2 14.612 -10.265 -10.265 15 2HG2 VAL 2 HG23 VAL 2 13.213 -9.217 -9.217 16 3HG2 VAL 2 HG22 VAL 2 14.186 -9.080 -9.080 17 H SER 3 HN SER 3 13.880 -14.355 -14.355 18 HA SER 3 HA SER 3 15.515 -14.866 -14.866 19 1HB SER 3 HB2 SER 3 16.352 -15.599 -15.599 20 2HB SER 3 HB1 SER 3 15.040 -16.775 -16.775 21 HG SER 3 HG SER 3 16.037 -17.902 -17.902 22 H GLU 4 HN GLU 4 13.859 -14.957 -14.957 23 HA GLU 4 HA GLU 4 12.462 -17.456 -17.456 24 1HB GLU 4 HB2 GLU 4 10.168 -16.832 -16.832 25 2HB GLU 4 HB1 GLU 4 11.023 -16.349 -16.349 26 1HG GLU 4 HG2 GLU 4 10.416 -14.456 -14.456 27 2HG GLU 4 HG1 GLU 4 9.378 -14.639 -14.639 28 H ILE 5 HN ILE 5 12.745 -14.060 -14.060 29 HA ILE 5 HA ILE 5 13.023 -13.207 -13.207 30 HB ILE 5 HB ILE 5 12.368 -15.963 -15.963 31 1HG1 ILE 5 HG12 ILE 5 15.157 -14.994 -14.994 32 2HG1 ILE 5 HG11 ILE 5 14.593 -15.313 -15.313 33 1HG2 ILE 5 HG22 ILE 5 13.593 -13.466 -13.466 34 2HG2 ILE 5 HG21 ILE 5 13.604 -15.043 -15.043 35 3HG2 ILE 5 HG23 ILE 5 12.073 -14.233 -14.233 36 1HD1 ILE 5 HD13 ILE 5 14.222 -17.296 -17.296 37 2HD1 ILE 5 HD12 ILE 5 15.648 -17.293 -17.293 38 3HD1 ILE 5 HD11 ILE 5 14.054 -17.582 -17.582 39 H GLN 6 HN GLN 6 10.221 -15.471 -15.471 40 HA GLN 6 HA GLN 6 8.496 -14.103 -14.103 41 1HB GLN 6 HB2 GLN 6 6.638 -15.258 -15.258 42 2HB GLN 6 HB1 GLN 6 7.984 -16.349 -16.349 43 1HG GLN 6 HG2 GLN 6 7.702 -16.906 -16.906 44 2HG GLN 6 HG1 GLN 6 8.635 -15.442 -15.442 45 1HE2 GLN 6 HE21 GLN 6 5.160 -16.313 -16.313 46 2HE2 GLN 6 HE22 GLN 6 4.544 -15.222 -15.222 47 H LEU 7 HN LEU 7 9.322 -13.256 -13.256 48 HA LEU 7 HA LEU 7 7.158 -11.591 -11.591 49 1HB LEU 7 HB2 LEU 7 9.383 -12.287 -12.287 50 2HB LEU 7 HB1 LEU 7 9.971 -10.748 -10.748 51 HG LEU 7 HG LEU 7 7.274 -10.675 -10.675 52 1HD1 LEU 7 HD12 LEU 7 9.790 -11.213 -11.213 53 2HD1 LEU 7 HD11 LEU 7 8.284 -10.614 -10.614 54 3HD1 LEU 7 HD13 LEU 7 8.336 -12.209 -12.209 55 1HD2 LEU 7 HD22 LEU 7 9.799 -9.002 -9.002 56 2HD2 LEU 7 HD21 LEU 7 8.406 -8.641 -8.641 57 3HD2 LEU 7 HD23 LEU 7 8.248 -8.597 -8.597 58 H MET 8 HN MET 8 10.151 -10.710 -10.710 59 HA MET 8 HA MET 8 9.196 -8.000 -8.000 60 1HB MET 8 HB2 MET 8 11.669 -8.832 -8.832 61 2HB MET 8 HB1 MET 8 11.447 -9.389 -9.389 62 1HG MET 8 HG2 MET 8 10.555 -6.609 -6.609 63 2HG MET 8 HG1 MET 8 12.294 -6.885 -6.885 64 1HE MET 8 HE3 MET 8 9.350 -6.139 -6.139 65 2HE MET 8 HE2 MET 8 10.644 -5.001 -5.001 66 3HE MET 8 HE1 MET 8 9.942 -5.971 -5.971 67 H HIS 9 HN HIS 9 9.488 -11.105 -11.105 68 HA HIS 9 HA HIS 9 8.274 -9.972 -9.972 69 1HB HIS 9 HB2 HIS 9 10.095 -11.836 -11.836 70 2HB HIS 9 HB1 HIS 9 8.750 -12.915 -12.915 71 HD1 HIS 9 HD1 HIS 9 7.298 -13.651 -13.651 72 HD2 HIS 9 HD2 HIS 9 9.884 -10.553 -10.553 73 HE1 HIS 9 HE1 HIS 9 7.122 -13.389 -13.389 74 H ASN 10 HN ASN 10 6.325 -9.306 -9.306 75 HA ASN 10 HA ASN 10 4.146 -11.201 -11.201 76 1HB ASN 10 HB2 ASN 10 5.317 -11.001 -11.001 77 2HB ASN 10 HB1 ASN 10 3.648 -10.442 -10.442 78 1HD2 ASN 10 HD21 ASN 10 5.276 -13.185 -13.185 79 2HD2 ASN 10 HD22 ASN 10 4.180 -14.344 -14.344 80 H LEU 11 HN LEU 11 4.801 -8.254 -8.254 81 HA LEU 11 HA LEU 11 2.272 -7.025 -7.025 82 1HB LEU 11 HB2 LEU 11 3.702 -6.614 -6.614 83 2HB LEU 11 HB1 LEU 11 4.626 -5.506 -5.506 84 HG LEU 11 HG LEU 11 2.465 -4.336 -4.336 85 1HD1 LEU 11 HD12 LEU 11 1.420 -6.293 -6.293 86 2HD1 LEU 11 HD11 LEU 11 0.588 -4.782 -4.782 87 3HD1 LEU 11 HD13 LEU 11 0.805 -5.995 -5.995 88 1HD2 LEU 11 HD23 LEU 11 4.084 -3.723 -3.723 89 2HD2 LEU 11 HD22 LEU 11 2.462 -3.034 -3.034 90 3HD2 LEU 11 HD21 LEU 11 2.871 -4.421 -4.421 91 H GLY 12 HN GLY 12 5.709 -6.370 -6.370 92 1HA GLY 12 HA2 GLY 12 4.718 -4.936 -4.936 93 2HA GLY 12 HA1 GLY 12 6.207 -4.499 -4.499 94 H LYS 13 HN LYS 13 5.084 -7.823 -7.823 95 HA LYS 13 HA LYS 13 7.649 -8.615 -8.615 96 1HB LYS 13 HB2 LYS 13 6.419 -10.691 -10.691 97 2HB LYS 13 HB1 LYS 13 6.341 -10.379 -10.379 98 1HG LYS 13 HG2 LYS 13 4.075 -9.443 -9.443 99 2HG LYS 13 HG1 LYS 13 4.161 -9.697 -9.697 100 1HD LYS 13 HD2 LYS 13 4.378 -12.110 -12.110 101 2HD LYS 13 HD1 LYS 13 4.396 -11.895 -11.895 102 1HE LYS 13 HE2 LYS 13 2.078 -10.669 -10.669 103 2HE LYS 13 HE1 LYS 13 2.141 -12.428 -12.428 104 1HZ LYS 13 HZ3 LYS 13 2.489 -12.390 -12.390 105 2HZ LYS 13 HZ2 LYS 13 2.147 -10.724 -10.724 106 3HZ LYS 13 HZ1 LYS 13 0.966 -11.845 -11.845 107 H HIS 14 HN HIS 14 4.576 -7.746 -7.746 108 HA HIS 14 HA HIS 14 6.106 -7.391 -7.391 109 1HB HIS 14 HB2 HIS 14 3.200 -8.278 -8.278 110 2HB HIS 14 HB1 HIS 14 4.239 -8.237 -8.237 111 HD1 HIS 14 HD1 HIS 14 6.639 -9.787 -9.787 112 HD2 HIS 14 HD2 HIS 14 2.967 -10.883 -10.883 113 HE1 HIS 14 HE1 HIS 14 6.860 -12.211 -12.211 114 H LEU 15 HN LEU 15 5.585 -5.423 -5.423 115 HA LEU 15 HA LEU 15 4.006 -3.436 -3.436 116 1HB LEU 15 HB2 LEU 15 3.673 -4.030 -4.030 117 2HB LEU 15 HB1 LEU 15 2.972 -2.648 -2.648 118 HG LEU 15 HG LEU 15 2.428 -5.486 -5.486 119 1HD1 LEU 15 HD13 LEU 15 1.702 -4.516 -4.516 120 2HD1 LEU 15 HD12 LEU 15 0.297 -4.122 -4.122 121 3HD1 LEU 15 HD11 LEU 15 0.857 -5.788 -5.788 122 1HD2 LEU 15 HD23 LEU 15 1.957 -3.187 -3.187 123 2HD2 LEU 15 HD22 LEU 15 0.852 -4.556 -4.556 124 3HD2 LEU 15 HD21 LEU 15 0.512 -3.219 -3.219 125 H ASN 16 HN ASN 16 5.359 -1.745 -1.745 126 HA ASN 16 HA ASN 16 7.751 -1.407 -1.407 127 1HB ASN 16 HB2 ASN 16 6.799 0.000 0.000 128 2HB ASN 16 HB1 ASN 16 8.295 0.413 0.413 129 1HD2 ASN 16 HD21 ASN 16 6.708 -2.106 -2.106 130 2HD2 ASN 16 HD22 ASN 16 8.115 -3.013 -3.013 131 H SER 17 HN SER 17 6.236 -0.877 -0.877 132 HA SER 17 HA SER 17 5.449 0.620 0.620 133 1HB SER 17 HB2 SER 17 7.211 2.444 2.444 134 2HB SER 17 HB1 SER 17 6.334 3.027 3.027 135 HG SER 17 HG SER 17 8.548 1.425 1.425 136 H MET 18 HN MET 18 5.325 2.967 2.967 137 HA MET 18 HA MET 18 2.660 3.833 3.833 138 1HB MET 18 HB2 MET 18 4.506 4.248 4.248 139 2HB MET 18 HB1 MET 18 2.813 4.712 4.712 140 1HG MET 18 HG2 MET 18 4.482 5.597 5.597 141 2HG MET 18 HG1 MET 18 4.432 6.521 6.521 142 1HE MET 18 HE3 MET 18 1.957 6.796 6.796 143 2HE MET 18 HE2 MET 18 1.030 7.983 7.983 144 3HE MET 18 HE1 MET 18 2.759 8.221 8.221 145 H GLU 19 HN GLU 19 3.856 1.327 1.327 146 HA GLU 19 HA GLU 19 1.288 0.865 0.865 147 1HB GLU 19 HB2 GLU 19 3.867 -0.176 -0.176 148 2HB GLU 19 HB1 GLU 19 2.907 -1.551 -1.551 149 1HG GLU 19 HG2 GLU 19 2.198 0.293 0.293 150 2HG GLU 19 HG1 GLU 19 2.848 -1.336 -1.336 151 H ARG 20 HN ARG 20 2.720 -0.178 -0.178 152 HA ARG 20 HA ARG 20 0.869 -2.286 -2.286 153 1HB ARG 20 HB2 ARG 20 3.064 -1.936 -1.936 154 2HB ARG 20 HB1 ARG 20 2.336 -0.550 -0.550 155 1HG ARG 20 HG2 ARG 20 0.511 -2.668 -2.668 156 2HG ARG 20 HG1 ARG 20 2.103 -3.370 -3.370 157 1HD ARG 20 HD2 ARG 20 0.843 -1.018 -1.018 158 2HD ARG 20 HD1 ARG 20 1.412 -2.533 -2.533 159 HE ARG 20 HE ARG 20 3.117 -0.243 -0.243 160 1HH1 ARG 20 HH21 ARG 20 4.181 -3.090 -3.090 161 2HH1 ARG 20 HH22 ARG 20 5.212 -3.373 -3.373 162 1HH2 ARG 20 HH11 ARG 20 3.888 -0.751 -0.751 163 2HH2 ARG 20 HH12 ARG 20 5.051 -2.032 -2.032 164 H VAL 21 HN VAL 21 0.995 0.970 0.970 165 HA VAL 21 HA VAL 21 -1.605 1.018 1.018 166 HB VAL 21 HB VAL 21 0.104 2.727 2.727 167 1HG1 VAL 21 HG11 VAL 21 1.113 2.799 2.799 168 2HG1 VAL 21 HG13 VAL 21 -0.306 3.642 3.642 169 3HG1 VAL 21 HG12 VAL 21 0.727 4.414 4.414 170 1HG2 VAL 21 HG23 VAL 21 -2.368 3.315 3.315 171 2HG2 VAL 21 HG22 VAL 21 -1.284 4.694 4.694 172 3HG2 VAL 21 HG21 VAL 21 -2.208 4.111 4.111 173 H GLU 22 HN GLU 22 -0.595 1.744 1.744 174 HA GLU 22 HA GLU 22 -3.181 2.662 2.662 175 1HB GLU 22 HB2 GLU 22 -0.785 2.825 2.825 176 2HB GLU 22 HB1 GLU 22 -1.231 1.273 1.273 177 1HG GLU 22 HG2 GLU 22 -3.319 3.383 3.383 178 2HG GLU 22 HG1 GLU 22 -1.876 3.682 3.682 179 H TRP 23 HN TRP 23 -1.586 -0.550 -0.550 180 HA TRP 23 HA TRP 23 -3.515 -2.075 -2.075 181 1HB TRP 23 HB2 TRP 23 -1.604 -3.317 -3.317 182 2HB TRP 23 HB1 TRP 23 -1.469 -2.675 -2.675 183 HD1 TRP 23 HD1 TRP 23 -3.964 -4.912 -4.912 184 HE1 TRP 23 HE1 TRP 23 -4.701 -6.833 -6.833 185 HE3 TRP 23 HE3 TRP 23 -1.411 -3.647 -3.647 186 HZ2 TRP 23 HZ2 TRP 23 -4.289 -7.688 -7.688 187 HZ3 TRP 23 HZ3 TRP 23 -1.641 -4.978 -4.978 188 HH2 TRP 23 HH2 TRP 23 -3.049 -7.014 -7.014 189 H LEU 24 HN LEU 24 -3.496 -1.041 -1.041 190 HA LEU 24 HA LEU 24 -5.858 -2.509 -2.509 191 1HB LEU 24 HB2 LEU 24 -4.494 -0.056 -0.056 192 2HB LEU 24 HB1 LEU 24 -5.965 -0.718 -0.718 193 HG LEU 24 HG LEU 24 -4.261 -1.738 -1.738 194 1HD1 LEU 24 HD13 LEU 24 -5.870 -3.413 -3.413 195 2HD1 LEU 24 HD12 LEU 24 -4.555 -3.770 -3.770 196 3HD1 LEU 24 HD11 LEU 24 -4.355 -4.085 -4.085 197 1HD2 LEU 24 HD22 LEU 24 -2.428 -0.938 -0.938 198 2HD2 LEU 24 HD21 LEU 24 -2.187 -2.592 -2.592 199 3HD2 LEU 24 HD23 LEU 24 -2.757 -2.290 -2.290 200 H ARG 25 HN ARG 25 -5.307 0.889 0.889 201 HA ARG 25 HA ARG 25 -8.033 1.791 1.791 202 1HB ARG 25 HB2 ARG 25 -6.244 3.408 3.408 203 2HB ARG 25 HB1 ARG 25 -5.556 2.647 2.647 204 1HG ARG 25 HG2 ARG 25 -8.200 3.306 3.306 205 2HG ARG 25 HG1 ARG 25 -7.605 4.698 4.698 206 1HD ARG 25 HD2 ARG 25 -7.013 5.042 5.042 207 2HD ARG 25 HD1 ARG 25 -5.530 4.626 4.626 208 HE ARG 25 HE ARG 25 -5.642 2.387 2.387 209 1HH1 ARG 25 HH21 ARG 25 -8.653 2.399 2.399 210 2HH1 ARG 25 HH22 ARG 25 -8.721 2.554 2.554 211 1HH2 ARG 25 HH11 ARG 25 -5.398 3.567 3.567 212 2HH2 ARG 25 HH12 ARG 25 -6.863 3.221 3.221 213 H LYS 26 HN LYS 26 -6.035 0.195 0.195 214 HA LYS 26 HA LYS 26 -7.904 0.225 0.225 215 1HB LYS 26 HB2 LYS 26 -5.291 -0.598 -0.598 216 2HB LYS 26 HB1 LYS 26 -6.130 -2.140 -2.140 217 1HG LYS 26 HG2 LYS 26 -7.254 -1.178 -1.178 218 2HG LYS 26 HG1 LYS 26 -6.034 0.095 0.095 219 1HD LYS 26 HD2 LYS 26 -5.096 -2.742 -2.742 220 2HD LYS 26 HD1 LYS 26 -5.615 -2.177 -2.177 221 1HE LYS 26 HE2 LYS 26 -3.391 -1.561 -1.561 222 2HE LYS 26 HE1 LYS 26 -4.054 -0.098 -0.098 223 1HZ LYS 26 HZ1 LYS 26 -2.922 -2.370 -2.370 224 2HZ LYS 26 HZ3 LYS 26 -2.063 -0.964 -0.964 225 3HZ LYS 26 HZ2 LYS 26 -3.421 -0.865 -0.865 226 H LYS 27 HN LYS 27 -7.280 -2.085 -2.085 227 HA LYS 27 HA LYS 27 -9.037 -4.171 -4.171 228 1HB LYS 27 HB2 LYS 27 -7.291 -4.092 -4.092 229 2HB LYS 27 HB1 LYS 27 -8.554 -3.335 -3.335 230 1HG LYS 27 HG2 LYS 27 -8.412 -5.809 -5.809 231 2HG LYS 27 HG1 LYS 27 -9.986 -5.278 -5.278 232 1HD LYS 27 HD2 LYS 27 -9.301 -7.287 -7.287 233 2HD LYS 27 HD1 LYS 27 -9.320 -5.919 -5.919 234 1HE LYS 27 HE2 LYS 27 -6.739 -6.420 -6.420 235 2HE LYS 27 HE1 LYS 27 -7.227 -7.645 -7.645 236 1HZ LYS 27 HZ3 LYS 27 -7.673 -5.588 -5.588 237 2HZ LYS 27 HZ2 LYS 27 -6.606 -4.799 -4.799 238 3HZ LYS 27 HZ1 LYS 27 -6.088 -6.161 -6.161 239 H LEU 28 HN LEU 28 -9.702 -1.222 -1.222 240 HA LEU 28 HA LEU 28 -12.512 -1.845 -1.845 241 1HB LEU 28 HB2 LEU 28 -10.749 0.564 0.564 242 2HB LEU 28 HB1 LEU 28 -12.484 0.832 0.832 243 HG LEU 28 HG LEU 28 -11.710 0.588 0.588 244 1HD1 LEU 28 HD12 LEU 28 -13.970 -0.355 -0.355 245 2HD1 LEU 28 HD11 LEU 28 -13.233 -1.935 -1.935 246 3HD1 LEU 28 HD13 LEU 28 -13.439 -0.815 -0.815 247 1HD2 LEU 28 HD22 LEU 28 -9.784 -0.945 -0.945 248 2HD2 LEU 28 HD21 LEU 28 -10.753 -1.472 -1.472 249 3HD2 LEU 28 HD23 LEU 28 -10.946 -2.255 -2.255 250 H GLN 29 HN GLN 29 -10.709 0.082 0.082 251 HA GLN 29 HA GLN 29 -13.176 0.653 0.653 252 1HB GLN 29 HB2 GLN 29 -11.055 2.215 2.215 253 2HB GLN 29 HB1 GLN 29 -10.446 1.431 1.431 254 1HG GLN 29 HG2 GLN 29 -13.221 2.304 2.304 255 2HG GLN 29 HG1 GLN 29 -12.144 3.640 3.640 256 1HE2 GLN 29 HE21 GLN 29 -13.289 1.769 1.769 257 2HE2 GLN 29 HE22 GLN 29 -12.078 2.158 2.158 258 H ASP 30 HN ASP 30 -12.222 -2.178 -2.178 259 HA ASP 30 HA ASP 30 -11.109 -2.720 -2.720 260 1HB ASP 30 HB2 ASP 30 -10.991 -4.048 -4.048 261 2HB ASP 30 HB1 ASP 30 -11.709 -5.147 -5.147 262 H VAL 31 HN VAL 31 -13.946 -3.729 -3.729 263 HA VAL 31 HA VAL 31 -15.572 -3.867 -3.867 264 HB VAL 31 HB VAL 31 -15.643 -6.145 -6.145 265 1HG1 VAL 31 HG11 VAL 31 -16.760 -5.754 -5.754 266 2HG1 VAL 31 HG13 VAL 31 -16.792 -7.290 -7.290 267 3HG1 VAL 31 HG12 VAL 31 -17.680 -5.903 -5.903 268 1HG2 VAL 31 HG22 VAL 31 -14.132 -5.968 -5.968 269 2HG2 VAL 31 HG21 VAL 31 -13.449 -6.267 -6.267 270 3HG2 VAL 31 HG23 VAL 31 -14.471 -7.484 -7.484 271 H HIS 32 HN HIS 32 -15.997 -1.787 -1.787 272 HA HIS 32 HA HIS 32 -17.896 -2.150 -2.150 273 1HB HIS 32 HB2 HIS 32 -18.021 0.400 0.400 274 2HB HIS 32 HB1 HIS 32 -16.428 -0.254 -0.254 275 HD1 HIS 32 HD1 HIS 32 -18.368 1.555 1.555 276 HD2 HIS 32 HD2 HIS 32 -14.479 0.222 0.222 277 HE1 HIS 32 HE1 HIS 32 -16.928 2.647 2.647 278 H ASN 33 HN ASN 33 -19.106 -3.502 -3.502 279 HA ASN 33 HA ASN 33 -21.139 -3.800 -3.800 280 1HB ASN 33 HB2 ASN 33 -21.510 -0.785 -0.785 281 2HB ASN 33 HB1 ASN 33 -22.719 -1.936 -1.936 282 1HD2 ASN 33 HD21 ASN 33 -21.268 -0.503 -0.503 283 2HD2 ASN 33 HD22 ASN 33 -22.149 -1.396 -1.396 284 H PHE 34 HN PHE 34 -19.626 -0.756 -0.756 285 HA PHE 34 HA PHE 34 -18.885 -0.101 -0.101 286 1HB PHE 34 HB2 PHE 34 -18.419 -3.034 -3.034 287 2HB PHE 34 HB1 PHE 34 -18.374 -2.245 -2.245 288 HD1 PHE 34 HD1 PHE 34 -16.895 -2.281 -2.281 289 HD2 PHE 34 HD2 PHE 34 -16.611 -0.707 -0.707 290 HE1 PHE 34 HE1 PHE 34 -14.636 -1.393 -1.393 291 HE2 PHE 34 HE2 PHE 34 -14.353 0.178 0.178 292 HZ PHE 34 HZ PHE 34 -13.366 -0.166 -0.166 293 H VAL 35 HN VAL 35 -21.935 -1.313 -1.313 294 HA VAL 35 HA VAL 35 -22.814 -0.316 -0.316 295 HB VAL 35 HB VAL 35 -24.219 -2.492 -2.492 296 1HG1 VAL 35 HG12 VAL 35 -22.184 -1.615 -1.615 297 2HG1 VAL 35 HG11 VAL 35 -21.278 -2.878 -2.878 298 3HG1 VAL 35 HG13 VAL 35 -22.647 -3.306 -3.306 299 1HG2 VAL 35 HG21 VAL 35 -23.399 -3.427 -3.427 300 2HG2 VAL 35 HG23 VAL 35 -23.412 -4.530 -4.530 301 3HG2 VAL 35 HG22 VAL 35 -21.897 -3.801 -3.801 302 H ALA 36 HN ALA 36 -23.265 0.676 0.676 303 HA ALA 36 HA ALA 36 -26.207 0.272 0.272 304 1HB ALA 36 HB3 ALA 36 -24.181 0.229 0.229 305 2HB ALA 36 HB2 ALA 36 -25.930 0.293 0.293 306 3HB ALA 36 HB1 ALA 36 -25.190 -1.117 -1.117 307 H LEU 37 HN LEU 37 -26.119 2.321 2.321 308 HA LEU 37 HA LEU 37 -26.388 4.615 4.615 309 1HB LEU 37 HB2 LEU 37 -26.603 4.366 4.366 310 2HB LEU 37 HB1 LEU 37 -26.816 5.895 5.895 311 HG LEU 37 HG LEU 37 -28.450 4.266 4.266 312 1HD1 LEU 37 HD13 LEU 37 -28.547 3.307 3.307 313 2HD1 LEU 37 HD12 LEU 37 -29.789 2.967 2.967 314 3HD1 LEU 37 HD11 LEU 37 -28.158 2.337 2.337 315 1HD2 LEU 37 HD22 LEU 37 -29.156 5.788 5.788 316 2HD2 LEU 37 HD21 LEU 37 -29.038 6.473 6.473 317 3HD2 LEU 37 HD23 LEU 37 -30.306 5.305 5.305 318 H GLY 38 HN GLY 38 -24.506 4.856 4.856 319 1HA GLY 38 HA2 GLY 38 -22.390 6.312 6.312 320 2HA GLY 38 HA1 GLY 38 -22.718 6.517 6.517 321 H ALA 39 HN ALA 39 -22.781 3.901 3.901 322 HA ALA 39 HA ALA 39 -19.967 3.220 3.220 323 1HB ALA 39 HB2 ALA 39 -21.681 2.871 2.871 324 2HB ALA 39 HB1 ALA 39 -22.239 1.463 1.463 325 3HB ALA 39 HB3 ALA 39 -20.581 1.525 1.525 Start of MODEL 10 1 1H SER 1 HT3 SER 1 19.026 -3.485 -3.485 2 2H SER 1 HT2 SER 1 19.878 -4.887 -4.887 3 3H SER 1 HT1 SER 1 20.539 -3.353 -3.353 4 HA SER 1 HA SER 1 19.653 -4.322 -4.322 5 1HB SER 1 HB2 SER 1 17.877 -5.657 -5.657 6 2HB SER 1 HB1 SER 1 16.937 -4.168 -4.168 7 HG SER 1 HG SER 1 16.512 -4.351 -4.351 8 H VAL 2 HN VAL 2 18.914 -2.869 -2.869 9 HA VAL 2 HA VAL 2 17.966 -0.189 -0.189 10 HB VAL 2 HB VAL 2 19.329 0.837 0.837 11 1HG1 VAL 2 HG13 VAL 2 20.059 0.677 0.677 12 2HG1 VAL 2 HG12 VAL 2 21.054 -0.699 -0.699 13 3HG1 VAL 2 HG11 VAL 2 21.360 0.893 0.893 14 1HG2 VAL 2 HG22 VAL 2 19.634 -1.218 -1.218 15 2HG2 VAL 2 HG21 VAL 2 21.179 -0.470 -0.470 16 3HG2 VAL 2 HG23 VAL 2 20.644 -1.906 -1.906 17 H SER 3 HN SER 3 16.406 0.813 0.813 18 HA SER 3 HA SER 3 14.718 1.041 1.041 19 1HB SER 3 HB2 SER 3 16.713 0.453 0.453 20 2HB SER 3 HB1 SER 3 15.948 -1.129 -1.129 21 HG SER 3 HG SER 3 15.128 1.335 1.335 22 H GLU 4 HN GLU 4 12.877 -0.236 -0.236 23 HA GLU 4 HA GLU 4 12.278 -2.641 -2.641 24 1HB GLU 4 HB2 GLU 4 10.613 -0.356 -0.356 25 2HB GLU 4 HB1 GLU 4 9.833 -1.922 -1.922 26 1HG GLU 4 HG2 GLU 4 9.567 -0.748 -0.748 27 2HG GLU 4 HG1 GLU 4 10.809 -1.965 -1.965 28 H ILE 5 HN ILE 5 13.776 -2.718 -2.718 29 HA ILE 5 HA ILE 5 12.116 -3.543 -3.543 30 HB ILE 5 HB ILE 5 14.546 -2.951 -2.951 31 1HG1 ILE 5 HG12 ILE 5 15.124 -4.988 -4.988 32 2HG1 ILE 5 HG11 ILE 5 13.521 -5.577 -5.577 33 1HG2 ILE 5 HG23 ILE 5 15.301 -4.243 -4.243 34 2HG2 ILE 5 HG22 ILE 5 15.084 -5.726 -5.726 35 3HG2 ILE 5 HG21 ILE 5 16.276 -4.533 -4.533 36 1HD1 ILE 5 HD13 ILE 5 12.684 -3.229 -3.229 37 2HD1 ILE 5 HD12 ILE 5 14.255 -3.060 -3.060 38 3HD1 ILE 5 HD11 ILE 5 13.158 -4.350 -4.350 39 H GLN 6 HN GLN 6 13.305 -5.321 -5.321 40 HA GLN 6 HA GLN 6 12.589 -7.975 -7.975 41 1HB GLN 6 HB2 GLN 6 12.966 -6.850 -6.850 42 2HB GLN 6 HB1 GLN 6 12.660 -8.554 -8.554 43 1HG GLN 6 HG2 GLN 6 14.874 -8.833 -8.833 44 2HG GLN 6 HG1 GLN 6 14.753 -7.817 -7.817 45 1HE2 GLN 6 HE21 GLN 6 16.248 -8.034 -8.034 46 2HE2 GLN 6 HE22 GLN 6 16.727 -6.412 -6.412 47 H LEU 7 HN LEU 7 10.902 -5.547 -5.547 48 HA LEU 7 HA LEU 7 8.473 -7.079 -7.079 49 1HB LEU 7 HB2 LEU 7 9.373 -4.288 -4.288 50 2HB LEU 7 HB1 LEU 7 7.646 -4.477 -4.477 51 HG LEU 7 HG LEU 7 8.244 -4.647 -4.647 52 1HD1 LEU 7 HD12 LEU 7 6.309 -5.927 -5.927 53 2HD1 LEU 7 HD11 LEU 7 7.338 -7.356 -7.356 54 3HD1 LEU 7 HD13 LEU 7 6.867 -6.523 -6.523 55 1HD2 LEU 7 HD22 LEU 7 10.506 -5.719 -5.719 56 2HD2 LEU 7 HD21 LEU 7 9.568 -6.461 -6.461 57 3HD2 LEU 7 HD23 LEU 7 9.652 -7.234 -7.234 58 H MET 8 HN MET 8 9.565 -4.727 -4.727 59 HA MET 8 HA MET 8 7.033 -4.496 -4.496 60 1HB MET 8 HB2 MET 8 9.892 -3.887 -3.887 61 2HB MET 8 HB1 MET 8 8.511 -3.573 -3.573 62 1HG MET 8 HG2 MET 8 7.566 -2.019 -2.019 63 2HG MET 8 HG1 MET 8 8.672 -2.514 -2.514 64 1HE MET 8 HE2 MET 8 9.241 -0.457 -0.457 65 2HE MET 8 HE1 MET 8 10.366 0.668 0.668 66 3HE MET 8 HE3 MET 8 8.645 0.725 0.725 67 H HIS 9 HN HIS 9 9.797 -6.730 -6.730 68 HA HIS 9 HA HIS 9 8.851 -7.912 -7.912 69 1HB HIS 9 HB2 HIS 9 11.292 -7.866 -7.866 70 2HB HIS 9 HB1 HIS 9 10.801 -9.219 -9.219 71 HD1 HIS 9 HD1 HIS 9 9.929 -11.397 -11.397 72 HD2 HIS 9 HD2 HIS 9 11.711 -8.521 -8.521 73 HE1 HIS 9 HE1 HIS 9 10.409 -12.530 -12.530 74 H ASN 10 HN ASN 10 8.831 -8.871 -8.871 75 HA ASN 10 HA ASN 10 7.407 -11.359 -11.359 76 1HB ASN 10 HB2 ASN 10 8.709 -10.778 -10.778 77 2HB ASN 10 HB1 ASN 10 7.469 -9.597 -9.597 78 1HD2 ASN 10 HD21 ASN 10 8.105 -13.093 -13.093 79 2HD2 ASN 10 HD22 ASN 10 6.722 -13.582 -13.582 80 H LEU 11 HN LEU 11 6.273 -8.167 -8.167 81 HA LEU 11 HA LEU 11 3.483 -8.896 -8.896 82 1HB LEU 11 HB2 LEU 11 4.310 -7.831 -7.831 83 2HB LEU 11 HB1 LEU 11 4.161 -6.333 -6.333 84 HG LEU 11 HG LEU 11 2.088 -6.846 -6.846 85 1HD1 LEU 11 HD13 LEU 11 2.094 -5.746 -5.746 86 2HD1 LEU 11 HD12 LEU 11 1.492 -7.295 -7.295 87 3HD1 LEU 11 HD11 LEU 11 0.561 -6.381 -6.381 88 1HD2 LEU 11 HD22 LEU 11 2.422 -9.370 -9.370 89 2HD2 LEU 11 HD21 LEU 11 0.775 -8.802 -8.802 90 3HD2 LEU 11 HD23 LEU 11 1.776 -9.270 -9.270 91 H GLY 12 HN GLY 12 2.952 -8.278 -8.278 92 1HA GLY 12 HA2 GLY 12 2.435 -6.373 -6.373 93 2HA GLY 12 HA1 GLY 12 3.979 -5.658 -5.658 94 H LYS 13 HN LYS 13 5.828 -7.559 -7.559 95 HA LYS 13 HA LYS 13 7.123 -8.816 -8.816 96 1HB LYS 13 HB2 LYS 13 4.964 -10.196 -10.196 97 2HB LYS 13 HB1 LYS 13 4.673 -9.347 -9.347 98 1HG LYS 13 HG2 LYS 13 7.158 -10.070 -10.070 99 2HG LYS 13 HG1 LYS 13 6.856 -11.291 -11.291 100 1HD LYS 13 HD2 LYS 13 6.227 -12.336 -12.336 101 2HD LYS 13 HD1 LYS 13 4.702 -11.840 -11.840 102 1HE LYS 13 HE2 LYS 13 5.724 -9.657 -9.657 103 2HE LYS 13 HE1 LYS 13 5.716 -11.119 -11.119 104 1HZ LYS 13 HZ2 LYS 13 3.396 -11.472 -11.472 105 2HZ LYS 13 HZ1 LYS 13 3.412 -10.048 -10.048 106 3HZ LYS 13 HZ3 LYS 13 3.603 -9.965 -9.965 107 H HIS 14 HN HIS 14 4.750 -7.389 -7.389 108 HA HIS 14 HA HIS 14 7.069 -5.960 -5.960 109 1HB HIS 14 HB2 HIS 14 5.565 -7.859 -7.859 110 2HB HIS 14 HB1 HIS 14 4.580 -6.444 -6.444 111 HD1 HIS 14 HD1 HIS 14 5.866 -4.435 -4.435 112 HD2 HIS 14 HD2 HIS 14 7.885 -8.080 -8.080 113 HE1 HIS 14 HE1 HIS 14 7.697 -4.297 -4.297 114 H LEU 15 HN LEU 15 6.005 -4.654 -4.654 115 HA LEU 15 HA LEU 15 4.376 -2.466 -2.466 116 1HB LEU 15 HB2 LEU 15 3.873 -4.002 -4.002 117 2HB LEU 15 HB1 LEU 15 3.485 -2.285 -2.285 118 HG LEU 15 HG LEU 15 2.547 -3.813 -3.813 119 1HD1 LEU 15 HD13 LEU 15 2.215 -5.262 -5.262 120 2HD1 LEU 15 HD12 LEU 15 0.949 -4.091 -4.091 121 3HD1 LEU 15 HD11 LEU 15 0.866 -5.048 -5.048 122 1HD2 LEU 15 HD21 LEU 15 2.096 -1.348 -1.348 123 2HD2 LEU 15 HD23 LEU 15 0.722 -2.310 -2.310 124 3HD2 LEU 15 HD22 LEU 15 0.970 -2.021 -2.021 125 H ASN 16 HN ASN 16 6.128 -3.195 -3.195 126 HA ASN 16 HA ASN 16 7.706 -2.004 -2.004 127 1HB ASN 16 HB2 ASN 16 8.347 -0.778 -0.778 128 2HB ASN 16 HB1 ASN 16 9.350 -0.632 -0.632 129 1HD2 ASN 16 HD21 ASN 16 10.509 -2.588 -2.588 130 2HD2 ASN 16 HD22 ASN 16 10.648 -3.949 -3.949 131 H SER 17 HN SER 17 6.290 -0.874 -0.874 132 HA SER 17 HA SER 17 5.533 1.053 1.053 133 1HB SER 17 HB2 SER 17 6.245 2.664 2.664 134 2HB SER 17 HB1 SER 17 5.852 3.285 3.285 135 HG SER 17 HG SER 17 8.187 2.129 2.129 136 H MET 18 HN MET 18 4.633 0.902 0.902 137 HA MET 18 HA MET 18 2.012 2.025 2.025 138 1HB MET 18 HB2 MET 18 3.130 0.245 0.245 139 2HB MET 18 HB1 MET 18 1.536 0.997 0.997 140 1HG MET 18 HG2 MET 18 4.044 2.623 2.623 141 2HG MET 18 HG1 MET 18 3.459 2.253 2.253 142 1HE MET 18 HE2 MET 18 2.501 3.883 3.883 143 2HE MET 18 HE1 MET 18 0.979 3.037 3.037 144 3HE MET 18 HE3 MET 18 1.049 4.800 4.800 145 H GLU 19 HN GLU 19 3.235 -1.218 -1.218 146 HA GLU 19 HA GLU 19 0.713 -2.614 -2.614 147 1HB GLU 19 HB2 GLU 19 1.765 -4.466 -4.466 148 2HB GLU 19 HB1 GLU 19 3.099 -3.633 -3.633 149 1HG GLU 19 HG2 GLU 19 2.444 -3.103 -3.103 150 2HG GLU 19 HG1 GLU 19 3.417 -4.487 -4.487 151 H ARG 20 HN ARG 20 1.662 -0.188 -0.188 152 HA ARG 20 HA ARG 20 -0.494 -1.000 -1.000 153 1HB ARG 20 HB2 ARG 20 1.823 -1.336 -1.336 154 2HB ARG 20 HB1 ARG 20 2.105 0.391 0.391 155 1HG ARG 20 HG2 ARG 20 -0.371 0.015 0.015 156 2HG ARG 20 HG1 ARG 20 0.888 -0.947 -0.947 157 1HD ARG 20 HD2 ARG 20 2.313 0.964 0.964 158 2HD ARG 20 HD1 ARG 20 1.294 1.946 1.946 159 HE ARG 20 HE ARG 20 -0.314 2.142 2.142 160 1HH1 ARG 20 HH21 ARG 20 2.058 2.789 2.789 161 2HH1 ARG 20 HH22 ARG 20 1.941 1.687 1.687 162 1HH2 ARG 20 HH11 ARG 20 -0.325 -0.421 -0.421 163 2HH2 ARG 20 HH12 ARG 20 0.576 -0.150 -0.150 164 H VAL 21 HN VAL 21 -0.536 0.805 0.805 165 HA VAL 21 HA VAL 21 -1.916 3.067 3.067 166 HB VAL 21 HB VAL 21 0.336 3.981 3.981 167 1HG1 VAL 21 HG12 VAL 21 1.135 2.367 2.367 168 2HG1 VAL 21 HG11 VAL 21 0.747 3.709 3.709 169 3HG1 VAL 21 HG13 VAL 21 1.931 3.923 3.923 170 1HG2 VAL 21 HG21 VAL 21 -1.549 5.459 5.459 171 2HG2 VAL 21 HG23 VAL 21 0.081 5.994 5.994 172 3HG2 VAL 21 HG22 VAL 21 -0.907 5.177 5.177 173 H GLU 22 HN GLU 22 -0.495 2.087 2.087 174 HA GLU 22 HA GLU 22 -2.929 2.887 2.887 175 1HB GLU 22 HB2 GLU 22 -0.278 2.313 2.313 176 2HB GLU 22 HB1 GLU 22 -1.232 0.996 0.996 177 1HG GLU 22 HG2 GLU 22 -1.806 3.955 3.955 178 2HG GLU 22 HG1 GLU 22 -1.079 2.897 2.897 179 H TRP 23 HN TRP 23 -1.526 -0.024 -0.024 180 HA TRP 23 HA TRP 23 -3.083 -2.135 -2.135 181 1HB TRP 23 HB2 TRP 23 -1.342 -2.681 -2.681 182 2HB TRP 23 HB1 TRP 23 -1.922 -1.503 -1.503 183 HD1 TRP 23 HD1 TRP 23 -3.659 -4.474 -4.474 184 HE1 TRP 23 HE1 TRP 23 -4.869 -5.883 -5.883 185 HE3 TRP 23 HE3 TRP 23 -2.353 -1.863 -1.863 186 HZ2 TRP 23 HZ2 TRP 23 -5.244 -5.866 -5.866 187 HZ3 TRP 23 HZ3 TRP 23 -3.179 -2.536 -2.536 188 HH2 TRP 23 HH2 TRP 23 -4.607 -4.544 -4.544 189 H LEU 24 HN LEU 24 -3.837 0.187 0.187 190 HA LEU 24 HA LEU 24 -6.319 -0.921 -0.921 191 1HB LEU 24 HB2 LEU 24 -5.189 1.893 1.893 192 2HB LEU 24 HB1 LEU 24 -6.734 1.447 1.447 193 HG LEU 24 HG LEU 24 -5.147 1.237 1.237 194 1HD1 LEU 24 HD13 LEU 24 -6.690 -0.771 -0.771 195 2HD1 LEU 24 HD12 LEU 24 -5.315 -1.589 -1.589 196 3HD1 LEU 24 HD11 LEU 24 -5.241 -1.097 -1.097 197 1HD2 LEU 24 HD22 LEU 24 -3.161 1.242 1.242 198 2HD2 LEU 24 HD21 LEU 24 -2.990 0.235 0.235 199 3HD2 LEU 24 HD23 LEU 24 -3.377 -0.501 -0.501 200 H ARG 25 HN ARG 25 -5.567 1.641 1.641 201 HA ARG 25 HA ARG 25 -8.288 2.216 2.216 202 1HB ARG 25 HB2 ARG 25 -5.582 2.637 2.637 203 2HB ARG 25 HB1 ARG 25 -7.027 2.924 2.924 204 1HG ARG 25 HG2 ARG 25 -6.920 5.014 5.014 205 2HG ARG 25 HG1 ARG 25 -7.695 4.246 4.246 206 1HD ARG 25 HD2 ARG 25 -5.821 5.413 5.413 207 2HD ARG 25 HD1 ARG 25 -5.335 3.721 3.721 208 HE ARG 25 HE ARG 25 -4.187 4.365 4.365 209 1HH1 ARG 25 HH11 ARG 25 -3.128 5.384 5.384 210 2HH1 ARG 25 HH12 ARG 25 -2.549 6.945 6.945 211 1HH2 ARG 25 HH21 ARG 25 -4.171 6.891 6.891 212 2HH2 ARG 25 HH22 ARG 25 -3.146 7.807 7.807 213 H LYS 26 HN LYS 26 -5.957 -0.268 -0.268 214 HA LYS 26 HA LYS 26 -7.512 -1.198 -1.198 215 1HB LYS 26 HB2 LYS 26 -5.232 -2.462 -2.462 216 2HB LYS 26 HB1 LYS 26 -5.945 -3.178 -3.178 217 1HG LYS 26 HG2 LYS 26 -5.337 -1.177 -1.177 218 2HG LYS 26 HG1 LYS 26 -4.628 -0.445 -0.445 219 1HD LYS 26 HD2 LYS 26 -3.621 -3.157 -3.157 220 2HD LYS 26 HD1 LYS 26 -3.273 -2.029 -2.029 221 1HE LYS 26 HE2 LYS 26 -2.773 -0.752 -0.752 222 2HE LYS 26 HE1 LYS 26 -1.895 -2.277 -2.277 223 1HZ LYS 26 HZ1 LYS 26 -1.126 -1.513 -1.513 224 2HZ LYS 26 HZ3 LYS 26 -1.758 0.016 0.016 225 3HZ LYS 26 HZ2 LYS 26 -0.504 -0.647 -0.647 226 H LYS 27 HN LYS 27 -6.989 -2.243 -2.243 227 HA LYS 27 HA LYS 27 -8.613 -4.568 -4.568 228 1HB LYS 27 HB2 LYS 27 -7.065 -3.130 -3.130 229 2HB LYS 27 HB1 LYS 27 -8.683 -2.908 -2.908 230 1HG LYS 27 HG2 LYS 27 -7.492 -5.606 -5.606 231 2HG LYS 27 HG1 LYS 27 -7.479 -4.931 -4.931 232 1HD LYS 27 HD2 LYS 27 -9.507 -5.872 -5.872 233 2HD LYS 27 HD1 LYS 27 -10.148 -4.690 -4.690 234 1HE LYS 27 HE2 LYS 27 -9.152 -6.493 -6.493 235 2HE LYS 27 HE1 LYS 27 -9.521 -7.571 -7.571 236 1HZ LYS 27 HZ3 LYS 27 -11.421 -5.656 -5.656 237 2HZ LYS 27 HZ2 LYS 27 -11.399 -7.336 -7.336 238 3HZ LYS 27 HZ1 LYS 27 -11.776 -6.712 -6.712 239 H LEU 28 HN LEU 28 -9.445 -1.127 -1.127 240 HA LEU 28 HA LEU 28 -12.231 -1.553 -1.553 241 1HB LEU 28 HB2 LEU 28 -10.725 0.874 0.874 242 2HB LEU 28 HB1 LEU 28 -12.432 0.913 0.913 243 HG LEU 28 HG LEU 28 -10.422 -0.177 -0.177 244 1HD1 LEU 28 HD11 LEU 28 -9.559 2.030 2.030 245 2HD1 LEU 28 HD13 LEU 28 -11.121 2.754 2.754 246 3HD1 LEU 28 HD12 LEU 28 -10.123 2.070 2.070 247 1HD2 LEU 28 HD23 LEU 28 -13.096 1.246 1.246 248 2HD2 LEU 28 HD22 LEU 28 -12.775 -0.455 -0.455 249 3HD2 LEU 28 HD21 LEU 28 -12.111 0.792 0.792 250 H GLN 29 HN GLN 29 -10.491 -1.055 -1.055 251 HA GLN 29 HA GLN 29 -12.950 -0.807 -0.807 252 1HB GLN 29 HB2 GLN 29 -10.366 -0.016 -0.016 253 2HB GLN 29 HB1 GLN 29 -10.422 -1.468 -1.468 254 1HG GLN 29 HG2 GLN 29 -12.796 0.255 0.255 255 2HG GLN 29 HG1 GLN 29 -11.293 1.030 1.030 256 1HE2 GLN 29 HE21 GLN 29 -9.824 -0.714 -0.714 257 2HE2 GLN 29 HE22 GLN 29 -10.693 -1.506 -1.506 258 H ASP 30 HN ASP 30 -11.756 -3.533 -3.533 259 HA ASP 30 HA ASP 30 -11.592 -5.520 -5.520 260 1HB ASP 30 HB2 ASP 30 -12.133 -5.495 -5.495 261 2HB ASP 30 HB1 ASP 30 -12.646 -6.936 -6.936 262 H VAL 31 HN VAL 31 -14.467 -4.652 -4.652 263 HA VAL 31 HA VAL 31 -16.303 -6.298 -6.298 264 HB VAL 31 HB VAL 31 -16.936 -3.889 -3.889 265 1HG1 VAL 31 HG12 VAL 31 -18.636 -6.211 -6.211 266 2HG1 VAL 31 HG11 VAL 31 -19.141 -5.059 -5.059 267 3HG1 VAL 31 HG13 VAL 31 -18.843 -4.509 -4.509 268 1HG2 VAL 31 HG23 VAL 31 -16.573 -6.834 -6.834 269 2HG2 VAL 31 HG22 VAL 31 -15.736 -5.462 -5.462 270 3HG2 VAL 31 HG21 VAL 31 -17.443 -5.734 -5.734 271 H HIS 32 HN HIS 32 -15.404 -2.842 -2.842 272 HA HIS 32 HA HIS 32 -17.308 -1.992 -1.992 273 1HB HIS 32 HB2 HIS 32 -15.761 -0.535 -0.535 274 2HB HIS 32 HB1 HIS 32 -14.467 -0.964 -0.964 275 HD1 HIS 32 HD1 HIS 32 -14.283 0.423 0.423 276 HD2 HIS 32 HD2 HIS 32 -18.022 0.826 0.826 277 HE1 HIS 32 HE1 HIS 32 -15.512 2.202 2.202 278 H ASN 33 HN ASN 33 -14.149 -3.607 -3.607 279 HA ASN 33 HA ASN 33 -14.306 -3.451 -3.451 280 1HB ASN 33 HB2 ASN 33 -12.188 -3.437 -3.437 281 2HB ASN 33 HB1 ASN 33 -12.236 -5.143 -5.143 282 1HD2 ASN 33 HD21 ASN 33 -11.821 -5.717 -5.717 283 2HD2 ASN 33 HD22 ASN 33 -11.173 -4.584 -4.584 284 H PHE 34 HN PHE 34 -15.044 -5.774 -5.774 285 HA PHE 34 HA PHE 34 -14.951 -8.127 -8.127 286 1HB PHE 34 HB2 PHE 34 -14.669 -8.011 -8.011 287 2HB PHE 34 HB1 PHE 34 -16.428 -7.956 -7.956 288 HD1 PHE 34 HD2 PHE 34 -13.495 -9.976 -9.976 289 HD2 PHE 34 HD1 PHE 34 -17.763 -9.899 -9.899 290 HE1 PHE 34 HE2 PHE 34 -13.574 -12.433 -12.433 291 HE2 PHE 34 HE1 PHE 34 -17.842 -12.357 -12.357 292 HZ PHE 34 HZ PHE 34 -15.747 -13.625 -13.625 293 H VAL 35 HN VAL 35 -16.311 -7.527 -7.527 294 HA VAL 35 HA VAL 35 -18.293 -7.331 -7.331 295 HB VAL 35 HB VAL 35 -19.552 -9.106 -9.106 296 1HG1 VAL 35 HG11 VAL 35 -19.764 -8.953 -8.953 297 2HG1 VAL 35 HG13 VAL 35 -20.590 -10.139 -10.139 298 3HG1 VAL 35 HG12 VAL 35 -20.985 -8.428 -8.428 299 1HG2 VAL 35 HG22 VAL 35 -17.426 -9.812 -9.812 300 2HG2 VAL 35 HG21 VAL 35 -17.426 -10.159 -10.159 301 3HG2 VAL 35 HG23 VAL 35 -18.532 -11.018 -11.018 302 H ALA 36 HN ALA 36 -18.046 -5.056 -5.056 303 HA ALA 36 HA ALA 36 -20.859 -4.452 -4.452 304 1HB ALA 36 HB1 ALA 36 -19.207 -4.762 -4.762 305 2HB ALA 36 HB3 ALA 36 -18.516 -3.226 -3.226 306 3HB ALA 36 HB2 ALA 36 -20.203 -3.308 -3.308 307 H LEU 37 HN LEU 37 -17.689 -2.823 -2.823 308 HA LEU 37 HA LEU 37 -18.906 -1.152 -1.152 309 1HB LEU 37 HB2 LEU 37 -19.125 -0.053 -0.053 310 2HB LEU 37 HB1 LEU 37 -17.411 0.284 0.284 311 HG LEU 37 HG LEU 37 -19.197 0.968 0.968 312 1HD1 LEU 37 HD11 LEU 37 -19.066 2.607 2.607 313 2HD1 LEU 37 HD13 LEU 37 -19.801 3.131 3.131 314 3HD1 LEU 37 HD12 LEU 37 -20.496 1.780 1.780 315 1HD2 LEU 37 HD21 LEU 37 -16.824 2.280 2.280 316 2HD2 LEU 37 HD23 LEU 37 -16.798 1.386 1.386 317 3HD2 LEU 37 HD22 LEU 37 -17.636 2.933 2.933 318 H GLY 38 HN GLY 38 -15.904 -1.227 -1.227 319 1HA GLY 38 HA2 GLY 38 -13.755 -1.991 -1.991 320 2HA GLY 38 HA1 GLY 38 -14.316 -1.838 -1.838 321 H ALA 39 HN ALA 39 -13.232 -0.009 -0.009 322 HA ALA 39 HA ALA 39 -11.770 1.906 1.906 323 1HB ALA 39 HB2 ALA 39 -14.397 2.574 2.574 324 2HB ALA 39 HB1 ALA 39 -13.921 3.378 3.378 325 3HB ALA 39 HB3 ALA 39 -13.106 3.774 3.774
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