NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
639587 | 6gwx | 34295 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 0 HA1 ACE 0 15.910 -1.850 3.515 2 H2 ACE 0 HA2 ACE 0 14.358 -1.990 2.692 3 H3 ACE 0 HA3 ACE 0 15.675 -3.064 2.224 4 HA PRO 1 HA PRO 1 13.474 -4.771 1.764 5 HB2 PRO 1 HB2 PRO 1 12.440 -6.762 3.759 6 HB3 PRO 1 HB1 PRO 1 12.710 -6.964 2.017 7 HG2 PRO 1 HG2 PRO 1 14.395 -7.972 3.802 8 HG3 PRO 1 HG1 PRO 1 14.955 -7.305 2.256 9 HD2 PRO 1 HD2 PRO 1 15.245 -6.195 4.981 10 HD3 PRO 1 HD1 PRO 1 16.230 -5.905 3.534 11 HA PRO 2 HA PRO 2 10.291 -2.337 3.839 12 HB2 PRO 2 HB2 PRO 2 9.296 -1.204 1.575 13 HB3 PRO 2 HB1 PRO 2 10.775 -0.628 2.368 14 HG2 PRO 2 HG2 PRO 2 10.455 -2.204 -0.100 15 HG3 PRO 2 HG1 PRO 2 11.727 -1.062 0.364 16 HD2 PRO 2 HD2 PRO 2 11.898 -3.863 0.446 17 HD3 PRO 2 HD1 PRO 2 13.028 -2.718 1.194 18 H LYS 3 HN LYS 3 8.112 -2.658 4.139 19 HA LYS 3 HA LYS 3 7.105 -5.124 2.972 20 HB2 LYS 3 HB2 LYS 3 5.397 -5.046 4.720 21 HB3 LYS 3 HB1 LYS 3 6.999 -4.846 5.414 22 HG2 LYS 3 HG2 LYS 3 6.646 -2.473 5.642 23 HG3 LYS 3 HG1 LYS 3 5.085 -2.599 4.834 24 HD2 LYS 3 HD2 LYS 3 4.284 -4.051 6.651 25 HD3 LYS 3 HD1 LYS 3 5.840 -3.868 7.464 26 HE2 LYS 3 HE2 LYS 3 5.476 -1.457 7.614 27 HE3 LYS 3 HE1 LYS 3 3.925 -1.638 6.802 28 HZ1 LYS 3 HZ1 LYS 3 3.160 -2.996 8.649 29 HZ2 LYS 3 HZ2 LYS 3 3.659 -1.473 9.191 30 HZ3 LYS 3 HZ3 LYS 3 4.652 -2.816 9.426 31 H LYS 4 HN LYS 4 5.586 -5.231 1.464 32 HA LYS 4 HA LYS 4 4.334 -2.812 0.499 33 HB2 LYS 4 HB2 LYS 4 5.073 -4.509 -1.119 34 HB3 LYS 4 HB1 LYS 4 4.017 -5.703 -0.368 35 HG2 LYS 4 HG2 LYS 4 2.062 -4.340 -1.013 36 HG3 LYS 4 HG1 LYS 4 3.146 -3.214 -1.832 37 HD2 LYS 4 HD2 LYS 4 3.886 -4.984 -3.327 38 HD3 LYS 4 HD1 LYS 4 2.863 -6.147 -2.481 39 HE2 LYS 4 HE2 LYS 4 1.860 -3.696 -3.931 40 HE3 LYS 4 HE1 LYS 4 1.860 -5.329 -4.594 41 HZ1 LYS 4 HZ1 LYS 4 0.407 -4.490 -2.143 42 HZ2 LYS 4 HZ2 LYS 4 0.360 -6.023 -2.855 43 HZ3 LYS 4 HZ3 LYS 4 -0.294 -4.691 -3.667 44 HA PRO 5 HA PRO 5 0.884 -3.297 3.318 45 HB2 PRO 5 HB2 PRO 5 -0.781 -1.530 2.007 46 HB3 PRO 5 HB1 PRO 5 0.458 -1.051 3.183 47 HG2 PRO 5 HG2 PRO 5 0.575 -1.034 0.211 48 HG3 PRO 5 HG1 PRO 5 1.177 0.165 1.374 49 HD2 PRO 5 HD2 PRO 5 2.844 -1.560 0.188 50 HD3 PRO 5 HD1 PRO 5 3.066 -1.071 1.883 51 H LYS 6 HN LYS 6 -1.115 -4.296 3.294 52 HA LYS 6 HA LYS 6 -1.570 -6.100 1.139 53 HB2 LYS 6 HB2 LYS 6 -3.137 -5.471 3.638 54 HB3 LYS 6 HB1 LYS 6 -3.594 -6.735 2.501 55 HG2 LYS 6 HG2 LYS 6 -1.500 -7.883 2.898 56 HG3 LYS 6 HG1 LYS 6 -0.979 -6.595 3.985 57 HD2 LYS 6 HD2 LYS 6 -2.728 -7.119 5.536 58 HD3 LYS 6 HD1 LYS 6 -3.442 -8.275 4.410 59 HE2 LYS 6 HE2 LYS 6 -0.711 -8.511 5.671 60 HE3 LYS 6 HE1 LYS 6 -2.155 -9.384 6.185 61 HZ1 LYS 6 HZ1 LYS 6 -0.800 -10.766 4.773 62 HZ2 LYS 6 HZ2 LYS 6 -0.826 -9.609 3.540 63 HZ3 LYS 6 HZ3 LYS 6 -2.251 -10.404 3.980 64 H LYS 7 HN LYS 7 -2.798 -5.875 -0.571 65 HA LYS 7 HA LYS 7 -4.163 -3.375 -1.027 66 HB2 LYS 7 HB2 LYS 7 -2.786 -4.401 -2.797 67 HB3 LYS 7 HB1 LYS 7 -3.838 -5.809 -2.795 68 HG2 LYS 7 HG2 LYS 7 -5.719 -4.378 -3.504 69 HG3 LYS 7 HG1 LYS 7 -4.602 -3.006 -3.596 70 HD2 LYS 7 HD2 LYS 7 -4.917 -3.967 -5.803 71 HD3 LYS 7 HD1 LYS 7 -3.261 -4.238 -5.259 72 HE2 LYS 7 HE2 LYS 7 -3.864 -6.528 -4.597 73 HE3 LYS 7 HE1 LYS 7 -5.511 -6.251 -5.162 74 HZ1 LYS 7 HZ1 LYS 7 -4.659 -5.921 -7.389 75 HZ2 LYS 7 HZ2 LYS 7 -4.182 -7.434 -6.797 76 HZ3 LYS 7 HZ3 LYS 7 -3.072 -6.159 -6.849 77 HA PRO 8 HA PRO 8 -8.119 -5.187 0.184 78 HB2 PRO 8 HB2 PRO 8 -9.168 -2.528 -0.415 79 HB3 PRO 8 HB1 PRO 8 -9.117 -3.376 1.137 80 HG2 PRO 8 HG2 PRO 8 -7.625 -1.196 0.596 81 HG3 PRO 8 HG1 PRO 8 -7.146 -2.465 1.736 82 HD2 PRO 8 HD2 PRO 8 -6.202 -1.982 -1.048 83 HD3 PRO 8 HD1 PRO 8 -5.305 -2.561 0.378 84 H GLY 9 HN GLY 9 -9.554 -6.142 -1.158 85 HA2 GLY 9 HA2 GLY 9 -9.292 -5.612 -3.989 86 HA3 GLY 9 HA1 GLY 9 -10.207 -6.916 -3.252 87 H ASP 10 HN ASP 10 -12.059 -6.634 -4.418 88 HA ASP 10 HA ASP 10 -13.293 -4.044 -4.694 89 HB2 ASP 10 HB2 ASP 10 -13.471 -5.659 -6.513 90 HB3 ASP 10 HB1 ASP 10 -14.275 -6.806 -5.448 91 H ASN 11 HN ASN 11 -13.323 -6.541 -2.401 92 HA ASN 11 HA ASN 11 -15.983 -5.942 -1.391 93 HB2 ASN 11 HB2 ASN 11 -13.862 -7.833 -0.350 94 HB3 ASN 11 HB1 ASN 11 -15.477 -7.657 0.324 95 HD21 ASN 11 HD21 ASN 11 -16.765 -7.307 -2.231 96 HD22 ASN 11 HD22 ASN 11 -16.769 -8.853 -3.003 97 H ALA 12 HN ALA 12 -13.810 -3.928 -1.371 98 HA ALA 12 HA ALA 12 -14.028 -3.204 1.461 99 HB1 ALA 12 HB1 ALA 12 -11.547 -2.923 -0.230 100 HB2 ALA 12 HB2 ALA 12 -11.767 -4.028 1.127 101 HB3 ALA 12 HB3 ALA 12 -11.751 -2.286 1.401 102 H THR 13 HN THR 13 -13.878 -0.886 1.827 103 HA THR 13 HA THR 13 -15.352 0.521 -0.189 104 HB THR 13 HB THR 13 -15.317 2.400 1.447 105 HG1 THR 13 HG1 THR 13 -14.436 1.942 3.524 106 HG21 THR 13 HG21 THR 13 -17.093 0.708 1.464 107 HG22 THR 13 HG22 THR 13 -16.755 1.324 3.081 108 HG23 THR 13 HG23 THR 13 -16.150 -0.260 2.598 109 HA PRO 14 HA PRO 14 -12.102 2.712 -2.307 110 HB2 PRO 14 HB2 PRO 14 -13.806 5.119 -1.830 111 HB3 PRO 14 HB1 PRO 14 -13.098 4.522 -3.346 112 HG2 PRO 14 HG2 PRO 14 -15.657 4.194 -2.899 113 HG3 PRO 14 HG1 PRO 14 -14.695 2.876 -3.605 114 HD2 PRO 14 HD2 PRO 14 -15.695 3.171 -0.798 115 HD3 PRO 14 HD1 PRO 14 -15.593 1.718 -1.811 116 H GLU 15 HN GLU 15 -13.460 4.042 0.643 117 HA GLU 15 HA GLU 15 -11.407 5.843 1.291 118 HB2 GLU 15 HB2 GLU 15 -13.600 5.865 2.389 119 HB3 GLU 15 HB1 GLU 15 -13.262 4.303 3.115 120 HG2 GLU 15 HG2 GLU 15 -11.485 5.257 4.431 121 HG3 GLU 15 HG1 GLU 15 -11.713 6.818 3.651 122 H LYS 16 HN LYS 16 -11.678 2.378 1.656 123 HA LYS 16 HA LYS 16 -9.400 2.200 3.403 124 HB2 LYS 16 HB2 LYS 16 -11.307 0.570 3.447 125 HB3 LYS 16 HB1 LYS 16 -10.775 -0.017 1.874 126 HG2 LYS 16 HG2 LYS 16 -10.006 -1.458 3.699 127 HG3 LYS 16 HG1 LYS 16 -8.658 -0.731 2.826 128 HD2 LYS 16 HD2 LYS 16 -8.295 -0.700 5.251 129 HD3 LYS 16 HD1 LYS 16 -8.381 0.929 4.585 130 HE2 LYS 16 HE2 LYS 16 -10.765 1.024 5.308 131 HE3 LYS 16 HE1 LYS 16 -10.546 -0.542 6.087 132 HZ1 LYS 16 HZ1 LYS 16 -9.045 1.935 6.735 133 HZ2 LYS 16 HZ2 LYS 16 -8.838 0.435 7.486 134 HZ3 LYS 16 HZ3 LYS 16 -10.298 1.271 7.659 135 H LEU 17 HN LEU 17 -10.103 1.895 -0.007 136 HA LEU 17 HA LEU 17 -7.551 1.016 -0.836 137 HB2 LEU 17 HB2 LEU 17 -9.839 2.364 -2.189 138 HB3 LEU 17 HB1 LEU 17 -8.286 2.339 -3.002 139 HG LEU 17 HG LEU 17 -9.609 0.531 -3.838 140 HD11 LEU 17 HD11 LEU 17 -7.549 -0.554 -1.927 141 HD12 LEU 17 HD12 LEU 17 -7.230 0.087 -3.537 142 HD13 LEU 17 HD13 LEU 17 -8.193 -1.376 -3.347 143 HD21 LEU 17 HD21 LEU 17 -10.500 -1.240 -2.432 144 HD22 LEU 17 HD22 LEU 17 -11.181 0.323 -1.982 145 HD23 LEU 17 HD23 LEU 17 -9.917 -0.407 -0.991 146 H ALA 18 HN ALA 18 -8.927 4.185 -0.214 147 HA ALA 18 HA ALA 18 -6.862 5.793 -1.165 148 HB1 ALA 18 HB1 ALA 18 -9.038 6.648 -0.442 149 HB2 ALA 18 HB2 ALA 18 -7.715 7.489 0.365 150 HB3 ALA 18 HB3 ALA 18 -8.634 6.255 1.228 151 H ALA 19 HN ALA 19 -7.329 4.248 1.965 152 HA ALA 19 HA ALA 19 -4.996 5.174 3.209 153 HB1 ALA 19 HB1 ALA 19 -5.302 3.334 4.757 154 HB2 ALA 19 HB2 ALA 19 -6.433 2.566 3.644 155 HB3 ALA 19 HB3 ALA 19 -6.851 4.103 4.402 156 H TYR 20 HN TYR 20 -5.640 2.319 1.228 157 HA TYR 20 HA TYR 20 -3.096 1.142 1.469 158 HB2 TYR 20 HB2 TYR 20 -4.909 -0.176 0.606 159 HB3 TYR 20 HB1 TYR 20 -5.154 0.946 -0.726 160 HD1 TYR 20 HD1 TYR 20 -4.188 0.485 -2.785 161 HD2 TYR 20 HD2 TYR 20 -2.544 -1.291 0.706 162 HE1 TYR 20 HE1 TYR 20 -2.655 -0.838 -4.187 163 HE2 TYR 20 HE2 TYR 20 -1.007 -2.619 -0.682 164 HH TYR 20 HH TYR 20 -0.558 -2.023 -4.025 165 H GLU 21 HN GLU 21 -4.423 3.374 -0.944 166 HA GLU 21 HA GLU 21 -2.166 3.436 -2.606 167 HB2 GLU 21 HB2 GLU 21 -4.259 5.558 -2.106 168 HB3 GLU 21 HB1 GLU 21 -3.065 5.636 -3.391 169 HG2 GLU 21 HG2 GLU 21 -4.006 3.490 -4.278 170 HG3 GLU 21 HG1 GLU 21 -5.293 3.637 -3.079 171 H LYS 22 HN LYS 22 -2.921 5.150 0.346 172 HA LYS 22 HA LYS 22 -0.776 7.011 0.127 173 HB2 LYS 22 HB2 LYS 22 -2.795 7.407 1.511 174 HB3 LYS 22 HB1 LYS 22 -2.269 6.134 2.603 175 HG2 LYS 22 HG2 LYS 22 -1.733 8.325 3.494 176 HG3 LYS 22 HG1 LYS 22 -0.268 7.414 3.141 177 HD2 LYS 22 HD2 LYS 22 -0.009 9.716 2.415 178 HD3 LYS 22 HD1 LYS 22 -0.025 8.639 1.021 179 HE2 LYS 22 HE2 LYS 22 -2.394 9.192 0.644 180 HE3 LYS 22 HE1 LYS 22 -2.344 10.294 2.018 181 HZ1 LYS 22 HZ1 LYS 22 -2.079 11.504 -0.025 182 HZ2 LYS 22 HZ2 LYS 22 -0.771 10.538 -0.488 183 HZ3 LYS 22 HZ3 LYS 22 -0.630 11.569 0.846 184 H GLU 23 HN GLU 23 -1.224 3.904 1.765 185 HA GLU 23 HA GLU 23 1.383 3.836 2.898 186 HB2 GLU 23 HB2 GLU 23 -0.583 1.621 2.287 187 HB3 GLU 23 HB1 GLU 23 0.921 1.383 3.169 188 HG2 GLU 23 HG2 GLU 23 0.143 2.924 4.904 189 HG3 GLU 23 HG1 GLU 23 -1.369 3.149 4.017 190 H LEU 24 HN LEU 24 -0.018 2.835 -0.137 191 HA LEU 24 HA LEU 24 2.163 1.361 -1.148 192 HB2 LEU 24 HB2 LEU 24 -0.175 1.428 -2.089 193 HB3 LEU 24 HB1 LEU 24 0.196 3.016 -2.734 194 HG LEU 24 HG LEU 24 2.005 2.028 -4.097 195 HD11 LEU 24 HD11 LEU 24 2.499 0.101 -2.675 196 HD12 LEU 24 HD12 LEU 24 2.162 -0.386 -4.335 197 HD13 LEU 24 HD13 LEU 24 0.936 -0.604 -3.087 198 HD21 LEU 24 HD21 LEU 24 -0.248 2.349 -5.010 199 HD22 LEU 24 HD22 LEU 24 -0.683 0.721 -4.492 200 HD23 LEU 24 HD23 LEU 24 0.560 0.954 -5.721 201 H ALA 25 HN ALA 25 1.307 4.777 -1.306 202 HA ALA 25 HA ALA 25 3.404 5.656 -2.929 203 HB1 ALA 25 HB1 ALA 25 2.033 7.141 -0.695 204 HB2 ALA 25 HB2 ALA 25 1.451 7.015 -2.355 205 HB3 ALA 25 HB3 ALA 25 2.959 7.862 -2.012 206 H ALA 26 HN ALA 26 3.238 5.055 0.532 207 HA ALA 26 HA ALA 26 5.835 6.077 1.116 208 HB1 ALA 26 HB1 ALA 26 5.567 4.944 3.270 209 HB2 ALA 26 HB2 ALA 26 4.123 4.135 2.659 210 HB3 ALA 26 HB3 ALA 26 4.140 5.888 2.849 211 H TYR 27 HN TYR 27 4.495 2.887 0.442 212 HA TYR 27 HA TYR 27 6.844 1.412 0.837 213 HB2 TYR 27 HB2 TYR 27 4.791 0.216 0.735 214 HB3 TYR 27 HB1 TYR 27 4.401 0.887 -0.850 215 HD1 TYR 27 HD1 TYR 27 6.808 -1.323 0.901 216 HD2 TYR 27 HD2 TYR 27 5.020 -0.245 -2.793 217 HE1 TYR 27 HE1 TYR 27 7.886 -3.258 -0.172 218 HE2 TYR 27 HE2 TYR 27 6.078 -2.181 -3.882 219 HH TYR 27 HH TYR 27 8.075 -3.640 -3.515 220 H GLU 28 HN GLU 28 5.465 2.837 -2.117 221 HA GLU 28 HA GLU 28 7.450 1.885 -3.865 222 HB2 GLU 28 HB2 GLU 28 5.693 4.339 -4.065 223 HB3 GLU 28 HB1 GLU 28 6.720 3.756 -5.367 224 HG2 GLU 28 HG2 GLU 28 5.478 1.641 -5.395 225 HG3 GLU 28 HG1 GLU 28 4.421 2.251 -4.116 226 H LYS 29 HN LYS 29 7.343 4.637 -1.734 227 HA LYS 29 HA LYS 29 9.605 6.004 -2.737 228 HB2 LYS 29 HB2 LYS 29 8.000 7.061 -1.210 229 HB3 LYS 29 HB1 LYS 29 8.457 5.934 0.061 230 HG2 LYS 29 HG2 LYS 29 10.720 6.863 0.072 231 HG3 LYS 29 HG1 LYS 29 10.264 7.998 -1.199 232 HD2 LYS 29 HD2 LYS 29 9.044 7.861 1.562 233 HD3 LYS 29 HD1 LYS 29 10.229 9.046 1.020 234 HE2 LYS 29 HE2 LYS 29 8.649 9.842 -0.673 235 HE3 LYS 29 HE1 LYS 29 7.463 8.662 -0.119 236 HZ1 LYS 29 HZ1 LYS 29 7.407 9.746 2.017 237 HZ2 LYS 29 HZ2 LYS 29 7.067 10.867 0.800 238 HZ3 LYS 29 HZ3 LYS 29 8.590 10.854 1.533 239 H GLU 30 HN GLU 30 9.213 3.744 -0.018 240 HA GLU 30 HA GLU 30 11.960 3.541 0.581 241 HB2 GLU 30 HB2 GLU 30 9.770 1.529 1.121 242 HB3 GLU 30 HB1 GLU 30 11.342 1.582 1.903 243 HG2 GLU 30 HG2 GLU 30 9.135 3.606 2.122 244 HG3 GLU 30 HG1 GLU 30 9.724 2.520 3.379 245 H LEU 31 HN LEU 31 9.871 1.860 -1.642 246 HA LEU 31 HA LEU 31 11.582 -0.272 -2.315 247 HB2 LEU 31 HB2 LEU 31 9.150 -0.112 -2.880 248 HB3 LEU 31 HB1 LEU 31 9.552 1.102 -4.080 249 HG LEU 31 HG LEU 31 10.924 -0.573 -5.278 250 HD11 LEU 31 HD11 LEU 31 11.477 -2.006 -3.396 251 HD12 LEU 31 HD12 LEU 31 10.689 -2.934 -4.672 252 HD13 LEU 31 HD13 LEU 31 9.785 -2.468 -3.231 253 HD21 LEU 31 HD21 LEU 31 8.057 -1.348 -4.765 254 HD22 LEU 31 HD22 LEU 31 9.030 -1.867 -6.141 255 HD23 LEU 31 HD23 LEU 31 8.625 -0.163 -5.942 256 H ALA 32 HN ALA 32 11.218 2.994 -3.597 257 HA ALA 32 HA ALA 32 13.041 2.785 -5.718 258 HB1 ALA 32 HB1 ALA 32 11.432 4.620 -5.447 259 HB2 ALA 32 HB2 ALA 32 13.076 5.201 -5.704 260 HB3 ALA 32 HB3 ALA 32 12.375 5.225 -4.086 261 H ALA 33 HN ALA 33 13.475 3.410 -2.300 262 HA ALA 33 HA ALA 33 16.255 4.059 -2.492 263 HB1 ALA 33 HB1 ALA 33 14.633 3.212 -0.102 264 HB2 ALA 33 HB2 ALA 33 14.842 4.869 -0.665 265 HB3 ALA 33 HB3 ALA 33 16.229 3.959 -0.066 266 H TYR 34 HN TYR 34 14.391 1.151 -2.138 267 HA TYR 34 HA TYR 34 16.414 -0.573 -1.183 268 HB2 TYR 34 HB2 TYR 34 14.042 -1.167 -1.099 269 HB3 TYR 34 HB1 TYR 34 13.959 -1.160 -2.856 270 HD1 TYR 34 HD1 TYR 34 15.547 -2.880 0.018 271 HD2 TYR 34 HD2 TYR 34 14.425 -3.102 -4.075 272 HE1 TYR 34 HE1 TYR 34 16.108 -5.279 -0.001 273 HE2 TYR 34 HE2 TYR 34 14.983 -5.498 -4.107 274 HH TYR 34 HH TYR 34 16.449 -7.060 -2.836 275 HN1 NH2 35 HN1 NH2 35 15.534 0.528 -4.377 276 HN2 NH2 35 HN2 NH2 35 16.820 -0.252 -5.226 Start of MODEL 2 1 H1 ACE 0 HA1 ACE 0 15.651 -0.982 2.849 2 H2 ACE 0 HA2 ACE 0 14.033 -1.133 2.172 3 H3 ACE 0 HA3 ACE 0 15.255 -2.322 1.735 4 HA PRO 1 HA PRO 1 13.485 -4.323 1.667 5 HB2 PRO 1 HB2 PRO 1 12.981 -6.293 3.872 6 HB3 PRO 1 HB1 PRO 1 13.347 -6.596 2.162 7 HG2 PRO 1 HG2 PRO 1 15.192 -6.956 4.019 8 HG3 PRO 1 HG1 PRO 1 15.602 -6.266 2.437 9 HD2 PRO 1 HD2 PRO 1 15.378 -4.906 5.076 10 HD3 PRO 1 HD1 PRO 1 16.434 -4.534 3.700 11 HA PRO 2 HA PRO 2 9.973 -2.416 3.763 12 HB2 PRO 2 HB2 PRO 2 8.844 -1.440 1.444 13 HB3 PRO 2 HB1 PRO 2 10.090 -0.606 2.384 14 HG2 PRO 2 HG2 PRO 2 10.293 -1.842 -0.216 15 HG3 PRO 2 HG1 PRO 2 11.435 -0.780 0.622 16 HD2 PRO 2 HD2 PRO 2 11.547 -3.651 0.311 17 HD3 PRO 2 HD1 PRO 2 12.754 -2.559 1.018 18 H LYS 3 HN LYS 3 7.825 -2.952 4.004 19 HA LYS 3 HA LYS 3 7.051 -5.445 2.686 20 HB2 LYS 3 HB2 LYS 3 5.772 -4.038 5.041 21 HB3 LYS 3 HB1 LYS 3 5.367 -5.645 4.455 22 HG2 LYS 3 HG2 LYS 3 7.979 -4.785 5.683 23 HG3 LYS 3 HG1 LYS 3 6.742 -5.791 6.434 24 HD2 LYS 3 HD2 LYS 3 8.275 -6.525 3.940 25 HD3 LYS 3 HD1 LYS 3 8.678 -7.078 5.565 26 HE2 LYS 3 HE2 LYS 3 6.453 -8.130 5.725 27 HE3 LYS 3 HE1 LYS 3 6.118 -7.629 4.068 28 HZ1 LYS 3 HZ1 LYS 3 6.861 -9.913 4.144 29 HZ2 LYS 3 HZ2 LYS 3 8.292 -9.460 4.923 30 HZ3 LYS 3 HZ3 LYS 3 8.003 -8.963 3.333 31 H LYS 4 HN LYS 4 5.396 -5.596 1.294 32 HA LYS 4 HA LYS 4 4.055 -3.146 0.486 33 HB2 LYS 4 HB2 LYS 4 4.997 -4.614 -1.257 34 HB3 LYS 4 HB1 LYS 4 3.995 -5.945 -0.685 35 HG2 LYS 4 HG2 LYS 4 1.981 -4.667 -1.317 36 HG3 LYS 4 HG1 LYS 4 3.020 -3.389 -1.959 37 HD2 LYS 4 HD2 LYS 4 3.943 -4.881 -3.596 38 HD3 LYS 4 HD1 LYS 4 3.110 -6.261 -2.882 39 HE2 LYS 4 HE2 LYS 4 1.922 -5.581 -4.863 40 HE3 LYS 4 HE1 LYS 4 0.942 -5.182 -3.452 41 HZ1 LYS 4 HZ1 LYS 4 1.644 -2.894 -3.636 42 HZ2 LYS 4 HZ2 LYS 4 0.972 -3.401 -5.099 43 HZ3 LYS 4 HZ3 LYS 4 2.649 -3.264 -4.944 44 HA PRO 5 HA PRO 5 0.529 -4.395 2.943 45 HB2 PRO 5 HB2 PRO 5 -1.063 -2.313 1.756 46 HB3 PRO 5 HB1 PRO 5 -0.318 -2.338 3.361 47 HG2 PRO 5 HG2 PRO 5 0.414 -0.660 1.318 48 HG3 PRO 5 HG1 PRO 5 1.432 -1.091 2.705 49 HD2 PRO 5 HD2 PRO 5 1.526 -2.102 -0.089 50 HD3 PRO 5 HD1 PRO 5 2.846 -1.845 1.072 51 H LYS 6 HN LYS 6 -1.635 -5.172 2.651 52 HA LYS 6 HA LYS 6 -2.018 -6.541 0.160 53 HB2 LYS 6 HB2 LYS 6 -3.801 -6.323 2.593 54 HB3 LYS 6 HB1 LYS 6 -4.070 -7.418 1.243 55 HG2 LYS 6 HG2 LYS 6 -1.672 -7.458 3.061 56 HG3 LYS 6 HG1 LYS 6 -3.067 -8.529 3.186 57 HD2 LYS 6 HD2 LYS 6 -2.594 -9.437 0.982 58 HD3 LYS 6 HD1 LYS 6 -1.243 -8.317 0.792 59 HE2 LYS 6 HE2 LYS 6 -1.470 -10.492 2.868 60 HE3 LYS 6 HE1 LYS 6 -0.464 -10.542 1.423 61 HZ1 LYS 6 HZ1 LYS 6 0.843 -9.939 3.337 62 HZ2 LYS 6 HZ2 LYS 6 -0.178 -8.641 3.686 63 HZ3 LYS 6 HZ3 LYS 6 0.761 -8.624 2.283 64 H LYS 7 HN LYS 7 -3.104 -5.840 -1.543 65 HA LYS 7 HA LYS 7 -4.472 -3.307 -1.486 66 HB2 LYS 7 HB2 LYS 7 -3.122 -4.001 -3.444 67 HB3 LYS 7 HB1 LYS 7 -4.211 -5.355 -3.708 68 HG2 LYS 7 HG2 LYS 7 -6.055 -3.748 -4.101 69 HG3 LYS 7 HG1 LYS 7 -4.882 -2.426 -3.964 70 HD2 LYS 7 HD2 LYS 7 -3.627 -3.307 -5.846 71 HD3 LYS 7 HD1 LYS 7 -4.713 -4.693 -5.956 72 HE2 LYS 7 HE2 LYS 7 -5.339 -3.124 -7.649 73 HE3 LYS 7 HE1 LYS 7 -6.581 -3.102 -6.402 74 HZ1 LYS 7 HZ1 LYS 7 -4.413 -1.112 -6.759 75 HZ2 LYS 7 HZ2 LYS 7 -5.526 -1.100 -5.489 76 HZ3 LYS 7 HZ3 LYS 7 -6.057 -0.875 -7.076 77 HA PRO 8 HA PRO 8 -8.362 -5.287 -0.365 78 HB2 PRO 8 HB2 PRO 8 -9.447 -2.578 -0.713 79 HB3 PRO 8 HB1 PRO 8 -9.421 -3.599 0.734 80 HG2 PRO 8 HG2 PRO 8 -7.905 -1.396 0.490 81 HG3 PRO 8 HG1 PRO 8 -7.416 -2.817 1.432 82 HD2 PRO 8 HD2 PRO 8 -6.495 -1.933 -1.259 83 HD3 PRO 8 HD1 PRO 8 -5.595 -2.732 0.051 84 H GLY 9 HN GLY 9 -8.946 -6.470 -2.117 85 HA2 GLY 9 HA2 GLY 9 -9.510 -5.206 -4.651 86 HA3 GLY 9 HA1 GLY 9 -9.623 -6.922 -4.297 87 H ASP 10 HN ASP 10 -11.316 -6.677 -2.045 88 HA ASP 10 HA ASP 10 -13.760 -5.426 -3.015 89 HB2 ASP 10 HB2 ASP 10 -13.550 -7.823 -3.933 90 HB3 ASP 10 HB1 ASP 10 -13.762 -8.354 -2.270 91 H ASN 11 HN ASN 11 -15.553 -6.054 -1.207 92 HA ASN 11 HA ASN 11 -16.233 -5.814 0.966 93 HB2 ASN 11 HB2 ASN 11 -13.559 -7.113 1.535 94 HB3 ASN 11 HB1 ASN 11 -14.808 -6.842 2.743 95 HD21 ASN 11 HD21 ASN 11 -16.677 -8.123 2.700 96 HD22 ASN 11 HD22 ASN 11 -16.771 -9.569 1.759 97 H ALA 12 HN ALA 12 -14.650 -3.655 -0.341 98 HA ALA 12 HA ALA 12 -14.032 -2.119 2.026 99 HB1 ALA 12 HB1 ALA 12 -11.929 -3.279 1.641 100 HB2 ALA 12 HB2 ALA 12 -11.762 -1.552 1.327 101 HB3 ALA 12 HB3 ALA 12 -11.894 -2.686 -0.019 102 H THR 13 HN THR 13 -13.980 0.079 1.682 103 HA THR 13 HA THR 13 -15.354 0.967 -0.698 104 HB THR 13 HB THR 13 -15.387 3.163 0.473 105 HG1 THR 13 HG1 THR 13 -14.687 3.066 2.736 106 HG21 THR 13 HG21 THR 13 -16.911 2.482 2.252 107 HG22 THR 13 HG22 THR 13 -16.322 0.825 2.129 108 HG23 THR 13 HG23 THR 13 -17.196 1.551 0.782 109 HA PRO 14 HA PRO 14 -11.939 2.815 -2.941 110 HB2 PRO 14 HB2 PRO 14 -13.497 5.361 -2.757 111 HB3 PRO 14 HB1 PRO 14 -12.781 4.581 -4.182 112 HG2 PRO 14 HG2 PRO 14 -15.370 4.455 -3.799 113 HG3 PRO 14 HG1 PRO 14 -14.472 3.025 -4.354 114 HD2 PRO 14 HD2 PRO 14 -15.550 3.619 -1.628 115 HD3 PRO 14 HD1 PRO 14 -15.486 2.079 -2.503 116 H GLU 15 HN GLU 15 -13.297 4.491 -0.163 117 HA GLU 15 HA GLU 15 -11.124 6.199 0.366 118 HB2 GLU 15 HB2 GLU 15 -13.377 6.477 1.358 119 HB3 GLU 15 HB1 GLU 15 -13.110 5.032 2.320 120 HG2 GLU 15 HG2 GLU 15 -11.183 6.148 3.378 121 HG3 GLU 15 HG1 GLU 15 -11.588 7.611 2.490 122 H LYS 16 HN LYS 16 -11.770 2.853 1.202 123 HA LYS 16 HA LYS 16 -9.588 2.573 3.014 124 HB2 LYS 16 HB2 LYS 16 -11.502 1.035 3.043 125 HB3 LYS 16 HB1 LYS 16 -11.100 0.487 1.420 126 HG2 LYS 16 HG2 LYS 16 -10.355 -1.152 3.008 127 HG3 LYS 16 HG1 LYS 16 -8.943 -0.367 2.300 128 HD2 LYS 16 HD2 LYS 16 -8.732 1.053 4.272 129 HD3 LYS 16 HD1 LYS 16 -10.163 0.303 4.978 130 HE2 LYS 16 HE2 LYS 16 -7.596 -1.120 4.282 131 HE3 LYS 16 HE1 LYS 16 -8.076 -0.614 5.900 132 HZ1 LYS 16 HZ1 LYS 16 -9.489 -2.596 4.198 133 HZ2 LYS 16 HZ2 LYS 16 -10.011 -2.076 5.719 134 HZ3 LYS 16 HZ3 LYS 16 -8.561 -2.936 5.570 135 H LEU 17 HN LEU 17 -10.054 2.219 -0.430 136 HA LEU 17 HA LEU 17 -7.508 1.143 -1.023 137 HB2 LEU 17 HB2 LEU 17 -9.618 2.528 -2.607 138 HB3 LEU 17 HB1 LEU 17 -8.014 2.378 -3.303 139 HG LEU 17 HG LEU 17 -9.403 0.591 -4.121 140 HD11 LEU 17 HD11 LEU 17 -8.094 -1.351 -3.436 141 HD12 LEU 17 HD12 LEU 17 -7.445 -0.435 -2.078 142 HD13 LEU 17 HD13 LEU 17 -7.071 0.054 -3.728 143 HD21 LEU 17 HD21 LEU 17 -9.858 -0.181 -1.241 144 HD22 LEU 17 HD22 LEU 17 -10.416 -1.070 -2.657 145 HD23 LEU 17 HD23 LEU 17 -11.053 0.538 -2.319 146 H ALA 18 HN ALA 18 -8.716 4.422 -0.623 147 HA ALA 18 HA ALA 18 -6.443 5.815 -1.469 148 HB1 ALA 18 HB1 ALA 18 -8.373 6.561 0.720 149 HB2 ALA 18 HB2 ALA 18 -8.593 6.886 -0.999 150 HB3 ALA 18 HB3 ALA 18 -7.276 7.659 -0.118 151 H ALA 19 HN ALA 19 -7.323 4.436 1.648 152 HA ALA 19 HA ALA 19 -5.069 5.223 3.105 153 HB1 ALA 19 HB1 ALA 19 -7.100 4.283 4.113 154 HB2 ALA 19 HB2 ALA 19 -5.642 3.444 4.641 155 HB3 ALA 19 HB3 ALA 19 -6.692 2.709 3.428 156 H TYR 20 HN TYR 20 -5.686 2.348 1.126 157 HA TYR 20 HA TYR 20 -3.204 1.108 1.546 158 HB2 TYR 20 HB2 TYR 20 -4.985 -0.159 0.530 159 HB3 TYR 20 HB1 TYR 20 -5.079 0.968 -0.818 160 HD1 TYR 20 HD1 TYR 20 -2.842 -1.495 0.809 161 HD2 TYR 20 HD2 TYR 20 -3.763 0.648 -2.739 162 HE1 TYR 20 HE1 TYR 20 -1.202 -2.850 -0.426 163 HE2 TYR 20 HE2 TYR 20 -2.126 -0.704 -3.991 164 HH TYR 20 HH TYR 20 -0.790 -3.552 -2.771 165 H GLU 21 HN GLU 21 -4.295 3.405 -0.918 166 HA GLU 21 HA GLU 21 -1.938 3.435 -2.425 167 HB2 GLU 21 HB2 GLU 21 -4.029 5.578 -2.039 168 HB3 GLU 21 HB1 GLU 21 -2.718 5.702 -3.197 169 HG2 GLU 21 HG2 GLU 21 -3.570 3.588 -4.252 170 HG3 GLU 21 HG1 GLU 21 -4.972 3.705 -3.186 171 H LYS 22 HN LYS 22 -2.800 5.121 0.528 172 HA LYS 22 HA LYS 22 -0.576 6.894 0.492 173 HB2 LYS 22 HB2 LYS 22 -2.539 7.368 1.868 174 HB3 LYS 22 HB1 LYS 22 -2.240 5.921 2.822 175 HG2 LYS 22 HG2 LYS 22 -0.140 6.869 3.629 176 HG3 LYS 22 HG1 LYS 22 -0.405 8.310 2.645 177 HD2 LYS 22 HD2 LYS 22 -2.408 8.836 3.917 178 HD3 LYS 22 HD1 LYS 22 -2.215 7.362 4.866 179 HE2 LYS 22 HE2 LYS 22 -0.299 9.692 4.782 180 HE3 LYS 22 HE1 LYS 22 -1.412 9.310 6.094 181 HZ1 LYS 22 HZ1 LYS 22 -0.231 7.241 6.457 182 HZ2 LYS 22 HZ2 LYS 22 0.835 8.548 6.566 183 HZ3 LYS 22 HZ3 LYS 22 0.826 7.581 5.183 184 H GLU 23 HN GLU 23 -1.198 3.744 1.971 185 HA GLU 23 HA GLU 23 1.360 3.443 3.145 186 HB2 GLU 23 HB2 GLU 23 -0.727 1.429 2.303 187 HB3 GLU 23 HB1 GLU 23 0.769 0.975 3.113 188 HG2 GLU 23 HG2 GLU 23 -1.344 2.813 4.223 189 HG3 GLU 23 HG1 GLU 23 -1.103 1.118 4.665 190 H LEU 24 HN LEU 24 0.021 2.712 0.007 191 HA LEU 24 HA LEU 24 2.187 1.257 -1.051 192 HB2 LEU 24 HB2 LEU 24 -0.122 1.432 -2.032 193 HB3 LEU 24 HB1 LEU 24 0.282 3.055 -2.558 194 HG LEU 24 HG LEU 24 2.097 2.138 -3.959 195 HD11 LEU 24 HD11 LEU 24 0.980 -0.538 -3.134 196 HD12 LEU 24 HD12 LEU 24 2.553 0.114 -2.676 197 HD13 LEU 24 HD13 LEU 24 2.213 -0.261 -4.364 198 HD21 LEU 24 HD21 LEU 24 0.661 1.195 -5.673 199 HD22 LEU 24 HD22 LEU 24 -0.134 2.556 -4.882 200 HD23 LEU 24 HD23 LEU 24 -0.604 0.906 -4.480 201 H ALA 25 HN ALA 25 1.430 4.703 -0.967 202 HA ALA 25 HA ALA 25 3.586 5.626 -2.493 203 HB1 ALA 25 HB1 ALA 25 2.226 6.999 -0.184 204 HB2 ALA 25 HB2 ALA 25 1.658 7.007 -1.853 205 HB3 ALA 25 HB3 ALA 25 3.191 7.777 -1.441 206 H ALA 26 HN ALA 26 3.277 4.874 0.922 207 HA ALA 26 HA ALA 26 5.853 5.716 1.713 208 HB1 ALA 26 HB1 ALA 26 4.044 5.320 3.306 209 HB2 ALA 26 HB2 ALA 26 5.469 4.365 3.707 210 HB3 ALA 26 HB3 ALA 26 4.085 3.599 2.928 211 H TYR 27 HN TYR 27 4.541 2.605 0.693 212 HA TYR 27 HA TYR 27 6.889 1.099 1.023 213 HB2 TYR 27 HB2 TYR 27 4.811 -0.059 0.841 214 HB3 TYR 27 HB1 TYR 27 4.452 0.693 -0.715 215 HD1 TYR 27 HD1 TYR 27 6.777 -1.644 0.966 216 HD2 TYR 27 HD2 TYR 27 5.094 -0.346 -2.704 217 HE1 TYR 27 HE1 TYR 27 7.838 -3.548 -0.177 218 HE2 TYR 27 HE2 TYR 27 6.135 -2.250 -3.868 219 HH TYR 27 HH TYR 27 7.652 -4.844 -2.136 220 H GLU 28 HN GLU 28 5.514 2.656 -1.879 221 HA GLU 28 HA GLU 28 7.560 1.818 -3.621 222 HB2 GLU 28 HB2 GLU 28 5.730 4.218 -3.798 223 HB3 GLU 28 HB1 GLU 28 6.802 3.703 -5.090 224 HG2 GLU 28 HG2 GLU 28 5.611 1.486 -5.054 225 HG3 GLU 28 HG1 GLU 28 4.424 2.226 -3.975 226 H LYS 29 HN LYS 29 7.346 4.464 -1.375 227 HA LYS 29 HA LYS 29 9.527 5.990 -2.315 228 HB2 LYS 29 HB2 LYS 29 7.869 6.842 -0.685 229 HB3 LYS 29 HB1 LYS 29 8.484 5.710 0.513 230 HG2 LYS 29 HG2 LYS 29 10.623 6.814 0.535 231 HG3 LYS 29 HG1 LYS 29 10.124 7.889 -0.767 232 HD2 LYS 29 HD2 LYS 29 9.970 9.130 1.249 233 HD3 LYS 29 HD1 LYS 29 8.319 8.745 0.773 234 HE2 LYS 29 HE2 LYS 29 9.821 7.014 2.706 235 HE3 LYS 29 HE1 LYS 29 9.007 8.477 3.246 236 HZ1 LYS 29 HZ1 LYS 29 6.932 7.574 2.329 237 HZ2 LYS 29 HZ2 LYS 29 7.583 6.589 3.542 238 HZ3 LYS 29 HZ3 LYS 29 7.741 6.143 1.922 239 H GLU 30 HN GLU 30 9.286 3.481 0.194 240 HA GLU 30 HA GLU 30 12.062 3.410 0.764 241 HB2 GLU 30 HB2 GLU 30 9.873 1.381 1.231 242 HB3 GLU 30 HB1 GLU 30 11.522 1.171 1.793 243 HG2 GLU 30 HG2 GLU 30 11.343 3.097 3.216 244 HG3 GLU 30 HG1 GLU 30 9.747 3.469 2.568 245 H LEU 31 HN LEU 31 10.020 1.784 -1.540 246 HA LEU 31 HA LEU 31 11.850 -0.184 -2.405 247 HB2 LEU 31 HB2 LEU 31 9.323 0.001 -2.859 248 HB3 LEU 31 HB1 LEU 31 9.762 1.098 -4.155 249 HG LEU 31 HG LEU 31 11.100 -0.700 -5.196 250 HD11 LEU 31 HD11 LEU 31 11.663 -2.000 -3.252 251 HD12 LEU 31 HD12 LEU 31 10.746 -3.013 -4.370 252 HD13 LEU 31 HD13 LEU 31 9.961 -2.341 -2.940 253 HD21 LEU 31 HD21 LEU 31 8.822 -0.330 -5.923 254 HD22 LEU 31 HD22 LEU 31 8.214 -1.353 -4.621 255 HD23 LEU 31 HD23 LEU 31 9.176 -2.058 -5.921 256 H ALA 32 HN ALA 32 11.262 3.141 -3.400 257 HA ALA 32 HA ALA 32 13.005 3.196 -5.605 258 HB1 ALA 32 HB1 ALA 32 11.318 4.914 -5.163 259 HB2 ALA 32 HB2 ALA 32 12.923 5.610 -5.382 260 HB3 ALA 32 HB3 ALA 32 12.244 5.452 -3.761 261 H ALA 33 HN ALA 33 13.511 3.557 -2.167 262 HA ALA 33 HA ALA 33 16.264 4.372 -2.461 263 HB1 ALA 33 HB1 ALA 33 14.710 3.611 0.000 264 HB2 ALA 33 HB2 ALA 33 14.888 5.243 -0.639 265 HB3 ALA 33 HB3 ALA 33 16.299 4.376 -0.030 266 H TYR 34 HN TYR 34 14.734 1.485 -2.804 267 HA TYR 34 HA TYR 34 16.848 -0.092 -1.544 268 HB2 TYR 34 HB2 TYR 34 14.493 -0.779 -1.190 269 HB3 TYR 34 HB1 TYR 34 14.312 -1.004 -2.928 270 HD1 TYR 34 HD1 TYR 34 16.208 -2.199 0.022 271 HD2 TYR 34 HD2 TYR 34 14.899 -3.035 -3.930 272 HE1 TYR 34 HE1 TYR 34 17.018 -4.510 0.251 273 HE2 TYR 34 HE2 TYR 34 15.702 -5.351 -3.717 274 HH TYR 34 HH TYR 34 17.348 -6.605 -2.404 275 HN1 NH2 35 HN1 NH2 35 18.536 -0.698 -2.689 276 HN2 NH2 35 HN2 NH2 35 18.604 -0.885 -4.406 Start of MODEL 3 1 H1 ACE 0 HA1 ACE 0 13.870 -1.548 4.258 2 H2 ACE 0 HA2 ACE 0 15.445 -2.233 3.865 3 H3 ACE 0 HA3 ACE 0 15.193 -1.535 5.462 4 HA PRO 1 HA PRO 1 13.833 -3.845 2.348 5 HB2 PRO 1 HB2 PRO 1 12.835 -6.579 3.065 6 HB3 PRO 1 HB1 PRO 1 13.638 -6.036 1.578 7 HG2 PRO 1 HG2 PRO 1 14.935 -7.476 3.383 8 HG3 PRO 1 HG1 PRO 1 15.733 -6.165 2.490 9 HD2 PRO 1 HD2 PRO 1 14.839 -6.233 5.326 10 HD3 PRO 1 HD1 PRO 1 16.195 -5.356 4.591 11 HA PRO 2 HA PRO 2 9.866 -2.623 4.045 12 HB2 PRO 2 HB2 PRO 2 8.927 -1.443 1.766 13 HB3 PRO 2 HB1 PRO 2 10.066 -0.657 2.873 14 HG2 PRO 2 HG2 PRO 2 10.572 -1.993 0.275 15 HG3 PRO 2 HG1 PRO 2 11.322 -0.545 0.973 16 HD2 PRO 2 HD2 PRO 2 12.515 -3.000 0.952 17 HD3 PRO 2 HD1 PRO 2 12.855 -1.755 2.171 18 H LYS 3 HN LYS 3 7.869 -3.505 4.064 19 HA LYS 3 HA LYS 3 7.401 -5.687 2.161 20 HB2 LYS 3 HB2 LYS 3 6.269 -5.156 4.910 21 HB3 LYS 3 HB1 LYS 3 5.719 -6.461 3.868 22 HG2 LYS 3 HG2 LYS 3 7.996 -7.388 3.866 23 HG3 LYS 3 HG1 LYS 3 8.497 -6.105 4.969 24 HD2 LYS 3 HD2 LYS 3 6.887 -6.894 6.627 25 HD3 LYS 3 HD1 LYS 3 6.364 -8.166 5.521 26 HE2 LYS 3 HE2 LYS 3 8.599 -9.134 5.562 27 HE3 LYS 3 HE1 LYS 3 9.146 -7.848 6.635 28 HZ1 LYS 3 HZ1 LYS 3 7.561 -8.625 8.294 29 HZ2 LYS 3 HZ2 LYS 3 8.653 -9.845 7.871 30 HZ3 LYS 3 HZ3 LYS 3 7.076 -9.877 7.266 31 H LYS 4 HN LYS 4 5.627 -5.764 0.897 32 HA LYS 4 HA LYS 4 4.283 -3.279 0.421 33 HB2 LYS 4 HB2 LYS 4 4.929 -4.719 -1.451 34 HB3 LYS 4 HB1 LYS 4 3.907 -6.014 -0.829 35 HG2 LYS 4 HG2 LYS 4 1.930 -4.583 -1.173 36 HG3 LYS 4 HG1 LYS 4 2.975 -3.343 -1.870 37 HD2 LYS 4 HD2 LYS 4 3.622 -4.844 -3.656 38 HD3 LYS 4 HD1 LYS 4 2.688 -6.155 -2.927 39 HE2 LYS 4 HE2 LYS 4 1.536 -3.548 -3.926 40 HE3 LYS 4 HE1 LYS 4 1.506 -5.075 -4.810 41 HZ1 LYS 4 HZ1 LYS 4 0.256 -4.634 -2.150 42 HZ2 LYS 4 HZ2 LYS 4 0.166 -6.042 -3.084 43 HZ3 LYS 4 HZ3 LYS 4 -0.572 -4.621 -3.626 44 HA PRO 5 HA PRO 5 0.729 -4.177 3.031 45 HB2 PRO 5 HB2 PRO 5 -0.837 -2.149 2.054 46 HB3 PRO 5 HB1 PRO 5 0.412 -1.912 3.290 47 HG2 PRO 5 HG2 PRO 5 0.530 -1.380 0.367 48 HG3 PRO 5 HG1 PRO 5 1.171 -0.424 1.718 49 HD2 PRO 5 HD2 PRO 5 2.753 -2.001 0.211 50 HD3 PRO 5 HD1 PRO 5 3.045 -1.735 1.944 51 H LYS 6 HN LYS 6 -1.396 -4.956 2.702 52 HA LYS 6 HA LYS 6 -1.714 -6.336 0.194 53 HB2 LYS 6 HB2 LYS 6 -3.459 -6.256 2.660 54 HB3 LYS 6 HB1 LYS 6 -3.705 -7.332 1.290 55 HG2 LYS 6 HG2 LYS 6 -1.597 -8.420 1.714 56 HG3 LYS 6 HG1 LYS 6 -1.240 -7.282 3.012 57 HD2 LYS 6 HD2 LYS 6 -3.200 -8.094 4.245 58 HD3 LYS 6 HD1 LYS 6 -3.518 -9.256 2.957 59 HE2 LYS 6 HE2 LYS 6 -2.349 -10.286 4.855 60 HE3 LYS 6 HE1 LYS 6 -1.389 -10.343 3.378 61 HZ1 LYS 6 HZ1 LYS 6 -0.085 -8.497 4.152 62 HZ2 LYS 6 HZ2 LYS 6 -0.090 -9.698 5.340 63 HZ3 LYS 6 HZ3 LYS 6 -1.056 -8.325 5.527 64 H LYS 7 HN LYS 7 -3.044 -5.840 -1.432 65 HA LYS 7 HA LYS 7 -4.382 -3.273 -1.363 66 HB2 LYS 7 HB2 LYS 7 -3.026 -3.949 -3.334 67 HB3 LYS 7 HB1 LYS 7 -4.133 -5.287 -3.613 68 HG2 LYS 7 HG2 LYS 7 -5.959 -3.689 -3.997 69 HG3 LYS 7 HG1 LYS 7 -4.818 -2.352 -3.765 70 HD2 LYS 7 HD2 LYS 7 -3.496 -3.142 -5.661 71 HD3 LYS 7 HD1 LYS 7 -4.603 -4.499 -5.883 72 HE2 LYS 7 HE2 LYS 7 -5.103 -2.742 -7.479 73 HE3 LYS 7 HE1 LYS 7 -6.430 -2.916 -6.333 74 HZ1 LYS 7 HZ1 LYS 7 -5.652 -0.981 -5.157 75 HZ2 LYS 7 HZ2 LYS 7 -5.852 -0.592 -6.786 76 HZ3 LYS 7 HZ3 LYS 7 -4.303 -0.847 -6.166 77 HA PRO 8 HA PRO 8 -8.248 -5.365 -0.295 78 HB2 PRO 8 HB2 PRO 8 -9.272 -2.609 -0.302 79 HB3 PRO 8 HB1 PRO 8 -9.233 -3.784 1.023 80 HG2 PRO 8 HG2 PRO 8 -7.678 -1.609 1.000 81 HG3 PRO 8 HG1 PRO 8 -7.169 -3.147 1.722 82 HD2 PRO 8 HD2 PRO 8 -6.398 -1.953 -0.904 83 HD3 PRO 8 HD1 PRO 8 -5.412 -2.855 0.272 84 H GLY 9 HN GLY 9 -9.031 -6.311 -2.108 85 HA2 GLY 9 HA2 GLY 9 -9.876 -4.550 -4.310 86 HA3 GLY 9 HA1 GLY 9 -9.448 -6.241 -4.495 87 H ASP 10 HN ASP 10 -10.914 -7.362 -2.438 88 HA ASP 10 HA ASP 10 -13.592 -7.133 -3.590 89 HB2 ASP 10 HB2 ASP 10 -12.683 -9.366 -3.598 90 HB3 ASP 10 HB1 ASP 10 -12.306 -9.271 -1.882 91 H ASN 11 HN ASN 11 -15.298 -6.358 -2.496 92 HA ASN 11 HA ASN 11 -16.509 -5.296 -0.879 93 HB2 ASN 11 HB2 ASN 11 -15.105 -7.436 0.692 94 HB3 ASN 11 HB1 ASN 11 -16.135 -6.263 1.507 95 HD21 ASN 11 HD21 ASN 11 -17.563 -7.930 2.125 96 HD22 ASN 11 HD22 ASN 11 -18.658 -8.647 0.995 97 H ALA 12 HN ALA 12 -14.485 -3.755 -1.648 98 HA ALA 12 HA ALA 12 -13.376 -2.685 0.856 99 HB1 ALA 12 HB1 ALA 12 -11.391 -2.003 -0.361 100 HB2 ALA 12 HB2 ALA 12 -12.046 -2.700 -1.843 101 HB3 ALA 12 HB3 ALA 12 -11.633 -3.746 -0.485 102 H THR 13 HN THR 13 -13.464 -0.523 1.168 103 HA THR 13 HA THR 13 -15.100 1.000 -0.695 104 HB THR 13 HB THR 13 -15.125 2.711 1.103 105 HG1 THR 13 HG1 THR 13 -14.271 2.029 3.170 106 HG21 THR 13 HG21 THR 13 -16.867 0.994 0.981 107 HG22 THR 13 HG22 THR 13 -16.534 1.463 2.649 108 HG23 THR 13 HG23 THR 13 -15.899 -0.055 2.016 109 HA PRO 14 HA PRO 14 -11.716 3.291 -2.490 110 HB2 PRO 14 HB2 PRO 14 -13.453 5.670 -1.985 111 HB3 PRO 14 HB1 PRO 14 -12.653 5.160 -3.486 112 HG2 PRO 14 HG2 PRO 14 -15.235 4.811 -3.218 113 HG3 PRO 14 HG1 PRO 14 -14.228 3.536 -3.940 114 HD2 PRO 14 HD2 PRO 14 -15.394 3.668 -1.179 115 HD3 PRO 14 HD1 PRO 14 -15.236 2.278 -2.272 116 H GLU 15 HN GLU 15 -13.255 4.353 0.475 117 HA GLU 15 HA GLU 15 -11.270 6.112 1.401 118 HB2 GLU 15 HB2 GLU 15 -13.504 6.007 2.398 119 HB3 GLU 15 HB1 GLU 15 -13.194 4.371 2.953 120 HG2 GLU 15 HG2 GLU 15 -11.379 5.233 4.379 121 HG3 GLU 15 HG1 GLU 15 -11.802 6.865 3.873 122 H LYS 16 HN LYS 16 -11.606 2.615 1.571 123 HA LYS 16 HA LYS 16 -9.422 2.246 3.382 124 HB2 LYS 16 HB2 LYS 16 -11.301 0.633 3.163 125 HB3 LYS 16 HB1 LYS 16 -10.752 0.249 1.537 126 HG2 LYS 16 HG2 LYS 16 -10.004 -1.466 3.034 127 HG3 LYS 16 HG1 LYS 16 -8.607 -0.535 2.495 128 HD2 LYS 16 HD2 LYS 16 -8.429 -0.979 4.868 129 HD3 LYS 16 HD1 LYS 16 -8.672 0.746 4.599 130 HE2 LYS 16 HE2 LYS 16 -11.074 0.450 5.098 131 HE3 LYS 16 HE1 LYS 16 -10.773 -1.251 5.443 132 HZ1 LYS 16 HZ1 LYS 16 -9.547 1.029 6.893 133 HZ2 LYS 16 HZ2 LYS 16 -9.327 -0.609 7.249 134 HZ3 LYS 16 HZ3 LYS 16 -10.845 0.104 7.453 135 H LEU 17 HN LEU 17 -9.899 2.120 -0.094 136 HA LEU 17 HA LEU 17 -7.286 1.278 -0.750 137 HB2 LEU 17 HB2 LEU 17 -9.489 2.592 -2.274 138 HB3 LEU 17 HB1 LEU 17 -7.886 2.509 -2.982 139 HG LEU 17 HG LEU 17 -9.146 0.687 -3.844 140 HD11 LEU 17 HD11 LEU 17 -7.329 -0.355 -1.686 141 HD12 LEU 17 HD12 LEU 17 -6.829 0.183 -3.288 142 HD13 LEU 17 HD13 LEU 17 -7.858 -1.238 -3.117 143 HD21 LEU 17 HD21 LEU 17 -9.754 -0.140 -1.012 144 HD22 LEU 17 HD22 LEU 17 -10.262 -0.967 -2.483 145 HD23 LEU 17 HD23 LEU 17 -10.891 0.639 -2.114 146 H ALA 18 HN ALA 18 -8.725 4.448 -0.235 147 HA ALA 18 HA ALA 18 -6.590 6.026 -1.095 148 HB1 ALA 18 HB1 ALA 18 -8.783 6.938 -0.550 149 HB2 ALA 18 HB2 ALA 18 -7.515 7.760 0.360 150 HB3 ALA 18 HB3 ALA 18 -8.525 6.551 1.150 151 H ALA 19 HN ALA 19 -7.236 4.462 1.985 152 HA ALA 19 HA ALA 19 -4.947 5.372 3.354 153 HB1 ALA 19 HB1 ALA 19 -5.369 3.555 4.899 154 HB2 ALA 19 HB2 ALA 19 -6.456 2.794 3.737 155 HB3 ALA 19 HB3 ALA 19 -6.884 4.343 4.463 156 H TYR 20 HN TYR 20 -5.587 2.515 1.370 157 HA TYR 20 HA TYR 20 -3.080 1.289 1.673 158 HB2 TYR 20 HB2 TYR 20 -4.873 -0.001 0.752 159 HB3 TYR 20 HB1 TYR 20 -5.109 1.146 -0.560 160 HD1 TYR 20 HD1 TYR 20 -2.646 -1.275 0.820 161 HD2 TYR 20 HD2 TYR 20 -4.017 0.839 -2.602 162 HE1 TYR 20 HE1 TYR 20 -1.132 -2.600 -0.601 163 HE2 TYR 20 HE2 TYR 20 -2.506 -0.477 -4.031 164 HH TYR 20 HH TYR 20 -0.541 -1.802 -3.905 165 H GLU 21 HN GLU 21 -4.281 3.560 -0.783 166 HA GLU 21 HA GLU 21 -1.942 3.627 -2.330 167 HB2 GLU 21 HB2 GLU 21 -4.057 5.743 -1.920 168 HB3 GLU 21 HB1 GLU 21 -2.783 5.853 -3.121 169 HG2 GLU 21 HG2 GLU 21 -3.658 3.741 -4.133 170 HG3 GLU 21 HG1 GLU 21 -5.012 3.835 -3.007 171 H LYS 22 HN LYS 22 -2.838 5.305 0.602 172 HA LYS 22 HA LYS 22 -0.736 7.197 0.584 173 HB2 LYS 22 HB2 LYS 22 -2.746 7.386 2.016 174 HB3 LYS 22 HB1 LYS 22 -2.192 6.009 2.956 175 HG2 LYS 22 HG2 LYS 22 -0.189 7.295 3.607 176 HG3 LYS 22 HG1 LYS 22 -0.815 8.682 2.717 177 HD2 LYS 22 HD2 LYS 22 -2.169 7.333 5.055 178 HD3 LYS 22 HD1 LYS 22 -1.279 8.853 5.120 179 HE2 LYS 22 HE2 LYS 22 -3.747 8.359 3.457 180 HE3 LYS 22 HE1 LYS 22 -3.726 9.167 5.022 181 HZ1 LYS 22 HZ1 LYS 22 -3.754 10.753 3.206 182 HZ2 LYS 22 HZ2 LYS 22 -2.321 10.108 2.580 183 HZ3 LYS 22 HZ3 LYS 22 -2.313 10.882 4.083 184 H GLU 23 HN GLU 23 -1.087 3.978 2.017 185 HA GLU 23 HA GLU 23 1.572 3.939 3.063 186 HB2 GLU 23 HB2 GLU 23 -0.405 1.700 2.585 187 HB3 GLU 23 HB1 GLU 23 1.123 1.516 3.445 188 HG2 GLU 23 HG2 GLU 23 -1.246 3.184 4.260 189 HG3 GLU 23 HG1 GLU 23 -0.617 1.735 5.055 190 H LEU 24 HN LEU 24 0.034 2.976 0.107 191 HA LEU 24 HA LEU 24 2.122 1.480 -1.037 192 HB2 LEU 24 HB2 LEU 24 -0.230 1.630 -1.890 193 HB3 LEU 24 HB1 LEU 24 0.127 3.250 -2.460 194 HG LEU 24 HG LEU 24 1.879 2.308 -3.945 195 HD11 LEU 24 HD11 LEU 24 2.312 0.265 -2.640 196 HD12 LEU 24 HD12 LEU 24 1.980 -0.071 -4.338 197 HD13 LEU 24 HD13 LEU 24 0.734 -0.356 -3.124 198 HD21 LEU 24 HD21 LEU 24 -0.367 2.782 -4.772 199 HD22 LEU 24 HD22 LEU 24 -0.885 1.160 -4.312 200 HD23 LEU 24 HD23 LEU 24 0.326 1.375 -5.574 201 H ALA 25 HN ALA 25 1.385 4.926 -1.008 202 HA ALA 25 HA ALA 25 3.398 5.820 -2.714 203 HB1 ALA 25 HB1 ALA 25 1.546 7.209 -1.888 204 HB2 ALA 25 HB2 ALA 25 3.114 7.978 -1.651 205 HB3 ALA 25 HB3 ALA 25 2.287 7.219 -0.290 206 H ALA 26 HN ALA 26 3.417 5.230 0.763 207 HA ALA 26 HA ALA 26 6.088 6.079 1.188 208 HB1 ALA 26 HB1 ALA 26 5.875 5.015 3.370 209 HB2 ALA 26 HB2 ALA 26 4.387 4.226 2.845 210 HB3 ALA 26 HB3 ALA 26 4.449 5.981 2.995 211 H TYR 27 HN TYR 27 4.566 2.961 0.578 212 HA TYR 27 HA TYR 27 6.864 1.380 0.910 213 HB2 TYR 27 HB2 TYR 27 4.789 0.250 0.956 214 HB3 TYR 27 HB1 TYR 27 4.288 0.939 -0.590 215 HD1 TYR 27 HD1 TYR 27 6.766 -1.367 0.940 216 HD2 TYR 27 HD2 TYR 27 4.665 -0.223 -2.563 217 HE1 TYR 27 HE1 TYR 27 7.667 -3.337 -0.233 218 HE2 TYR 27 HE2 TYR 27 5.539 -2.186 -3.747 219 HH TYR 27 HH TYR 27 7.189 -4.736 -2.116 220 H GLU 28 HN GLU 28 5.378 2.706 -2.062 221 HA GLU 28 HA GLU 28 7.318 1.614 -3.796 222 HB2 GLU 28 HB2 GLU 28 5.555 4.046 -4.171 223 HB3 GLU 28 HB1 GLU 28 6.513 3.304 -5.441 224 HG2 GLU 28 HG2 GLU 28 5.233 1.210 -5.141 225 HG3 GLU 28 HG1 GLU 28 4.214 2.034 -3.956 226 H LYS 29 HN LYS 29 7.179 4.587 -1.962 227 HA LYS 29 HA LYS 29 9.398 5.883 -3.124 228 HB2 LYS 29 HB2 LYS 29 7.813 7.087 -1.721 229 HB3 LYS 29 HB1 LYS 29 8.223 6.077 -0.344 230 HG2 LYS 29 HG2 LYS 29 9.267 8.255 -0.147 231 HG3 LYS 29 HG1 LYS 29 10.485 6.992 -0.331 232 HD2 LYS 29 HD2 LYS 29 10.703 7.556 -2.712 233 HD3 LYS 29 HD1 LYS 29 9.491 8.826 -2.519 234 HE2 LYS 29 HE2 LYS 29 11.753 9.742 -2.467 235 HE3 LYS 29 HE1 LYS 29 10.933 9.972 -0.924 236 HZ1 LYS 29 HZ1 LYS 29 13.217 9.235 -0.627 237 HZ2 LYS 29 HZ2 LYS 29 12.907 7.833 -1.518 238 HZ3 LYS 29 HZ3 LYS 29 12.134 8.081 -0.033 239 H GLU 30 HN GLU 30 9.093 3.833 -0.240 240 HA GLU 30 HA GLU 30 11.848 3.828 0.404 241 HB2 GLU 30 HB2 GLU 30 9.992 3.192 1.962 242 HB3 GLU 30 HB1 GLU 30 9.807 1.695 1.059 243 HG2 GLU 30 HG2 GLU 30 11.089 1.163 2.943 244 HG3 GLU 30 HG1 GLU 30 12.222 1.221 1.595 245 H LEU 31 HN LEU 31 9.836 1.788 -1.620 246 HA LEU 31 HA LEU 31 11.710 -0.264 -2.105 247 HB2 LEU 31 HB2 LEU 31 9.210 -0.297 -2.560 248 HB3 LEU 31 HB1 LEU 31 9.548 0.644 -4.000 249 HG LEU 31 HG LEU 31 10.948 -1.189 -4.862 250 HD11 LEU 31 HD11 LEU 31 10.019 -2.621 -2.378 251 HD12 LEU 31 HD12 LEU 31 11.676 -2.162 -2.772 252 HD13 LEU 31 HD13 LEU 31 10.845 -3.381 -3.739 253 HD21 LEU 31 HD21 LEU 31 8.572 -1.032 -5.440 254 HD22 LEU 31 HD22 LEU 31 8.172 -2.034 -4.045 255 HD23 LEU 31 HD23 LEU 31 9.118 -2.708 -5.374 256 H ALA 32 HN ALA 32 10.928 2.689 -3.902 257 HA ALA 32 HA ALA 32 12.725 2.306 -6.021 258 HB1 ALA 32 HB1 ALA 32 12.472 4.688 -6.437 259 HB2 ALA 32 HB2 ALA 32 11.753 4.901 -4.840 260 HB3 ALA 32 HB3 ALA 32 10.915 3.948 -6.064 261 H ALA 33 HN ALA 33 13.140 3.591 -2.797 262 HA ALA 33 HA ALA 33 15.810 4.529 -3.253 263 HB1 ALA 33 HB1 ALA 33 14.359 5.545 -1.576 264 HB2 ALA 33 HB2 ALA 33 15.844 4.926 -0.854 265 HB3 ALA 33 HB3 ALA 33 14.337 4.029 -0.680 266 H TYR 34 HN TYR 34 14.329 1.545 -2.330 267 HA TYR 34 HA TYR 34 16.676 0.399 -1.138 268 HB2 TYR 34 HB2 TYR 34 14.337 -0.290 -0.555 269 HB3 TYR 34 HB1 TYR 34 14.193 -1.001 -2.160 270 HD1 TYR 34 HD1 TYR 34 14.878 -3.202 -2.534 271 HD2 TYR 34 HD2 TYR 34 16.196 -1.175 0.963 272 HE1 TYR 34 HE1 TYR 34 15.841 -5.302 -1.688 273 HE2 TYR 34 HE2 TYR 34 17.164 -3.269 1.820 274 HH TYR 34 HH TYR 34 17.503 -6.067 -0.140 275 HN1 NH2 35 HN1 NH2 35 14.969 0.022 -4.211 276 HN2 NH2 35 HN2 NH2 35 16.288 -0.703 -5.064 Start of MODEL 4 1 H1 ACE 0 HA1 ACE 0 14.404 -2.399 2.852 2 H2 ACE 0 HA2 ACE 0 15.758 -3.351 2.251 3 H3 ACE 0 HA3 ACE 0 15.912 -2.535 3.804 4 HA PRO 1 HA PRO 1 13.700 -4.761 1.175 5 HB2 PRO 1 HB2 PRO 1 12.509 -7.296 2.246 6 HB3 PRO 1 HB1 PRO 1 13.088 -6.938 0.607 7 HG2 PRO 1 HG2 PRO 1 14.516 -8.447 2.230 8 HG3 PRO 1 HG1 PRO 1 15.293 -7.265 1.159 9 HD2 PRO 1 HD2 PRO 1 14.855 -7.126 4.104 10 HD3 PRO 1 HD1 PRO 1 16.190 -6.480 3.131 11 HA PRO 2 HA PRO 2 10.276 -2.900 3.380 12 HB2 PRO 2 HB2 PRO 2 9.127 -1.738 1.179 13 HB3 PRO 2 HB1 PRO 2 10.509 -1.048 2.046 14 HG2 PRO 2 HG2 PRO 2 10.439 -2.553 -0.503 15 HG3 PRO 2 HG1 PRO 2 11.480 -1.205 -0.009 16 HD2 PRO 2 HD2 PRO 2 12.289 -3.817 -0.055 17 HD3 PRO 2 HD1 PRO 2 13.004 -2.581 0.998 18 H LYS 3 HN LYS 3 8.124 -3.338 3.687 19 HA LYS 3 HA LYS 3 7.092 -5.639 2.195 20 HB2 LYS 3 HB2 LYS 3 7.217 -5.854 4.650 21 HB3 LYS 3 HB1 LYS 3 6.169 -4.453 4.821 22 HG2 LYS 3 HG2 LYS 3 4.357 -5.649 3.739 23 HG3 LYS 3 HG1 LYS 3 5.406 -7.047 3.501 24 HD2 LYS 3 HD2 LYS 3 5.655 -7.247 5.942 25 HD3 LYS 3 HD1 LYS 3 4.552 -5.884 6.149 26 HE2 LYS 3 HE2 LYS 3 3.374 -7.989 6.449 27 HE3 LYS 3 HE1 LYS 3 2.789 -7.149 5.014 28 HZ1 LYS 3 HZ1 LYS 3 4.763 -9.369 4.995 29 HZ2 LYS 3 HZ2 LYS 3 4.107 -8.602 3.638 30 HZ3 LYS 3 HZ3 LYS 3 3.118 -9.531 4.643 31 H LYS 4 HN LYS 4 5.441 -5.441 0.844 32 HA LYS 4 HA LYS 4 4.269 -2.826 0.433 33 HB2 LYS 4 HB2 LYS 4 4.974 -4.259 -1.485 34 HB3 LYS 4 HB1 LYS 4 3.743 -5.431 -1.021 35 HG2 LYS 4 HG2 LYS 4 1.998 -3.768 -1.443 36 HG3 LYS 4 HG1 LYS 4 3.230 -2.593 -1.908 37 HD2 LYS 4 HD2 LYS 4 2.288 -3.559 -3.898 38 HD3 LYS 4 HD1 LYS 4 3.945 -4.134 -3.716 39 HE2 LYS 4 HE2 LYS 4 3.082 -6.223 -2.734 40 HE3 LYS 4 HE1 LYS 4 1.437 -5.646 -2.991 41 HZ1 LYS 4 HZ1 LYS 4 3.456 -6.172 -5.102 42 HZ2 LYS 4 HZ2 LYS 4 1.905 -5.561 -5.375 43 HZ3 LYS 4 HZ3 LYS 4 2.103 -7.123 -4.757 44 HA PRO 5 HA PRO 5 0.763 -3.764 3.049 45 HB2 PRO 5 HB2 PRO 5 -0.854 -1.747 2.077 46 HB3 PRO 5 HB1 PRO 5 0.371 -1.529 3.341 47 HG2 PRO 5 HG2 PRO 5 0.533 -0.916 0.439 48 HG3 PRO 5 HG1 PRO 5 1.163 -0.007 1.826 49 HD2 PRO 5 HD2 PRO 5 2.769 -1.522 0.294 50 HD3 PRO 5 HD1 PRO 5 3.022 -1.351 2.045 51 H LYS 6 HN LYS 6 -1.319 -4.616 2.814 52 HA LYS 6 HA LYS 6 -1.678 -6.044 0.350 53 HB2 LYS 6 HB2 LYS 6 -3.293 -5.975 2.903 54 HB3 LYS 6 HB1 LYS 6 -3.627 -7.053 1.554 55 HG2 LYS 6 HG2 LYS 6 -1.425 -8.070 1.820 56 HG3 LYS 6 HG1 LYS 6 -1.086 -6.984 3.168 57 HD2 LYS 6 HD2 LYS 6 -2.939 -7.942 4.421 58 HD3 LYS 6 HD1 LYS 6 -3.325 -9.004 3.065 59 HE2 LYS 6 HE2 LYS 6 -0.743 -9.007 4.625 60 HE3 LYS 6 HE1 LYS 6 -2.052 -10.170 4.810 61 HZ1 LYS 6 HZ1 LYS 6 -0.472 -9.739 2.334 62 HZ2 LYS 6 HZ2 LYS 6 -1.708 -10.872 2.528 63 HZ3 LYS 6 HZ3 LYS 6 -0.275 -11.026 3.411 64 H LYS 7 HN LYS 7 -2.679 -5.250 -1.336 65 HA LYS 7 HA LYS 7 -4.230 -2.884 -1.310 66 HB2 LYS 7 HB2 LYS 7 -3.021 -3.483 -3.323 67 HB3 LYS 7 HB1 LYS 7 -3.874 -5.016 -3.429 68 HG2 LYS 7 HG2 LYS 7 -5.989 -3.770 -3.789 69 HG3 LYS 7 HG1 LYS 7 -5.055 -2.267 -3.827 70 HD2 LYS 7 HD2 LYS 7 -4.441 -4.585 -5.653 71 HD3 LYS 7 HD1 LYS 7 -5.637 -3.361 -6.072 72 HE2 LYS 7 HE2 LYS 7 -2.775 -2.714 -5.361 73 HE3 LYS 7 HE1 LYS 7 -3.330 -2.994 -7.010 74 HZ1 LYS 7 HZ1 LYS 7 -4.334 -0.867 -5.192 75 HZ2 LYS 7 HZ2 LYS 7 -4.878 -1.149 -6.766 76 HZ3 LYS 7 HZ3 LYS 7 -3.288 -0.641 -6.501 77 HA PRO 8 HA PRO 8 -8.090 -4.770 0.007 78 HB2 PRO 8 HB2 PRO 8 -9.139 -2.086 -0.618 79 HB3 PRO 8 HB1 PRO 8 -9.167 -2.975 0.912 80 HG2 PRO 8 HG2 PRO 8 -7.609 -0.840 0.541 81 HG3 PRO 8 HG1 PRO 8 -7.135 -2.206 1.569 82 HD2 PRO 8 HD2 PRO 8 -6.226 -1.513 -1.182 83 HD3 PRO 8 HD1 PRO 8 -5.317 -2.212 0.178 84 H GLY 9 HN GLY 9 -9.184 -5.998 -1.368 85 HA2 GLY 9 HA2 GLY 9 -10.229 -4.745 -3.819 86 HA3 GLY 9 HA1 GLY 9 -9.457 -6.322 -3.886 87 H ASP 10 HN ASP 10 -10.451 -7.453 -1.578 88 HA ASP 10 HA ASP 10 -13.165 -8.052 -2.439 89 HB2 ASP 10 HB2 ASP 10 -11.654 -9.922 -1.962 90 HB3 ASP 10 HB1 ASP 10 -11.430 -9.339 -0.315 91 H ASN 11 HN ASN 11 -14.799 -6.950 -1.643 92 HA ASN 11 HA ASN 11 -16.097 -5.639 -0.322 93 HB2 ASN 11 HB2 ASN 11 -14.862 -7.398 1.790 94 HB3 ASN 11 HB1 ASN 11 -16.141 -6.239 2.132 95 HD21 ASN 11 HD21 ASN 11 -16.242 -9.076 2.467 96 HD22 ASN 11 HD22 ASN 11 -17.508 -9.662 1.445 97 H ALA 12 HN ALA 12 -14.667 -3.868 -1.027 98 HA ALA 12 HA ALA 12 -13.652 -2.484 1.322 99 HB1 ALA 12 HB1 ALA 12 -12.000 -2.804 -1.177 100 HB2 ALA 12 HB2 ALA 12 -11.698 -3.610 0.363 101 HB3 ALA 12 HB3 ALA 12 -11.573 -1.853 0.246 102 H THR 13 HN THR 13 -13.933 -0.325 1.263 103 HA THR 13 HA THR 13 -15.510 0.773 -0.889 104 HB THR 13 HB THR 13 -15.482 2.842 0.514 105 HG1 THR 13 HG1 THR 13 -14.690 2.100 2.809 106 HG21 THR 13 HG21 THR 13 -16.295 0.323 1.956 107 HG22 THR 13 HG22 THR 13 -17.255 1.171 0.744 108 HG23 THR 13 HG23 THR 13 -16.897 1.949 2.286 109 HA PRO 14 HA PRO 14 -12.299 2.764 -3.248 110 HB2 PRO 14 HB2 PRO 14 -13.894 5.265 -2.908 111 HB3 PRO 14 HB1 PRO 14 -13.272 4.520 -4.394 112 HG2 PRO 14 HG2 PRO 14 -15.826 4.348 -3.814 113 HG3 PRO 14 HG1 PRO 14 -14.953 2.951 -4.481 114 HD2 PRO 14 HD2 PRO 14 -15.831 3.448 -1.666 115 HD3 PRO 14 HD1 PRO 14 -15.799 1.931 -2.586 116 H GLU 15 HN GLU 15 -13.523 4.385 -0.369 117 HA GLU 15 HA GLU 15 -11.340 6.136 -0.008 118 HB2 GLU 15 HB2 GLU 15 -13.261 5.044 2.050 119 HB3 GLU 15 HB1 GLU 15 -12.204 6.431 2.269 120 HG2 GLU 15 HG2 GLU 15 -14.504 6.192 0.352 121 HG3 GLU 15 HG1 GLU 15 -14.427 7.193 1.797 122 H LYS 16 HN LYS 16 -11.902 2.803 0.845 123 HA LYS 16 HA LYS 16 -9.754 2.570 2.697 124 HB2 LYS 16 HB2 LYS 16 -11.662 1.008 2.647 125 HB3 LYS 16 HB1 LYS 16 -11.156 0.441 1.062 126 HG2 LYS 16 HG2 LYS 16 -10.527 -1.121 2.823 127 HG3 LYS 16 HG1 LYS 16 -9.103 -0.452 2.024 128 HD2 LYS 16 HD2 LYS 16 -8.651 0.993 3.854 129 HD3 LYS 16 HD1 LYS 16 -10.218 0.659 4.591 130 HE2 LYS 16 HE2 LYS 16 -8.347 -0.505 5.715 131 HE3 LYS 16 HE1 LYS 16 -9.561 -1.608 5.078 132 HZ1 LYS 16 HZ1 LYS 16 -8.145 -2.126 3.243 133 HZ2 LYS 16 HZ2 LYS 16 -7.251 -2.321 4.663 134 HZ3 LYS 16 HZ3 LYS 16 -7.017 -0.953 3.700 135 H LEU 17 HN LEU 17 -10.112 2.247 -0.769 136 HA LEU 17 HA LEU 17 -7.503 1.279 -1.283 137 HB2 LEU 17 HB2 LEU 17 -9.588 2.634 -2.937 138 HB3 LEU 17 HB1 LEU 17 -7.957 2.496 -3.569 139 HG LEU 17 HG LEU 17 -9.224 0.685 -4.458 140 HD11 LEU 17 HD11 LEU 17 -8.004 -1.242 -3.656 141 HD12 LEU 17 HD12 LEU 17 -7.571 -0.383 -2.181 142 HD13 LEU 17 HD13 LEU 17 -6.937 0.158 -3.731 143 HD21 LEU 17 HD21 LEU 17 -9.991 -0.035 -1.633 144 HD22 LEU 17 HD22 LEU 17 -10.425 -0.921 -3.093 145 HD23 LEU 17 HD23 LEU 17 -11.054 0.704 -2.830 146 H ALA 18 HN ALA 18 -8.855 4.499 -0.897 147 HA ALA 18 HA ALA 18 -6.566 5.957 -1.644 148 HB1 ALA 18 HB1 ALA 18 -8.706 6.713 0.336 149 HB2 ALA 18 HB2 ALA 18 -8.791 6.962 -1.407 150 HB3 ALA 18 HB3 ALA 18 -7.579 7.818 -0.453 151 H ALA 19 HN ALA 19 -7.616 4.517 1.371 152 HA ALA 19 HA ALA 19 -5.538 5.438 3.019 153 HB1 ALA 19 HB1 ALA 19 -7.607 4.366 3.835 154 HB2 ALA 19 HB2 ALA 19 -6.149 3.643 4.510 155 HB3 ALA 19 HB3 ALA 19 -7.019 2.823 3.215 156 H TYR 20 HN TYR 20 -5.856 2.555 0.994 157 HA TYR 20 HA TYR 20 -3.374 1.400 1.592 158 HB2 TYR 20 HB2 TYR 20 -5.008 0.086 0.429 159 HB3 TYR 20 HB1 TYR 20 -5.095 1.255 -0.882 160 HD1 TYR 20 HD1 TYR 20 -3.845 0.903 -2.804 161 HD2 TYR 20 HD2 TYR 20 -2.675 -1.019 0.800 162 HE1 TYR 20 HE1 TYR 20 -2.113 -0.343 -4.037 163 HE2 TYR 20 HE2 TYR 20 -0.949 -2.272 -0.423 164 HH TYR 20 HH TYR 20 -0.377 -2.966 -2.593 165 H GLU 21 HN GLU 21 -4.324 3.676 -0.962 166 HA GLU 21 HA GLU 21 -1.829 3.794 -2.231 167 HB2 GLU 21 HB2 GLU 21 -4.027 5.855 -2.062 168 HB3 GLU 21 HB1 GLU 21 -2.619 6.014 -3.100 169 HG2 GLU 21 HG2 GLU 21 -3.279 3.923 -4.250 170 HG3 GLU 21 HG1 GLU 21 -4.732 3.871 -3.251 171 H LYS 22 HN LYS 22 -3.001 5.335 0.661 172 HA LYS 22 HA LYS 22 -0.958 7.271 0.918 173 HB2 LYS 22 HB2 LYS 22 -3.005 7.399 2.226 174 HB3 LYS 22 HB1 LYS 22 -2.624 5.882 3.023 175 HG2 LYS 22 HG2 LYS 22 -2.142 7.663 4.526 176 HG3 LYS 22 HG1 LYS 22 -0.612 6.963 3.995 177 HD2 LYS 22 HD2 LYS 22 -0.366 8.793 2.364 178 HD3 LYS 22 HD1 LYS 22 -1.875 9.500 2.950 179 HE2 LYS 22 HE2 LYS 22 -0.865 9.672 5.203 180 HE3 LYS 22 HE1 LYS 22 0.653 9.075 4.537 181 HZ1 LYS 22 HZ1 LYS 22 -0.730 11.590 3.792 182 HZ2 LYS 22 HZ2 LYS 22 0.663 11.006 3.040 183 HZ3 LYS 22 HZ3 LYS 22 0.710 11.454 4.669 184 H GLU 23 HN GLU 23 -1.295 3.949 2.117 185 HA GLU 23 HA GLU 23 1.310 3.951 3.309 186 HB2 GLU 23 HB2 GLU 23 -0.584 1.677 2.685 187 HB3 GLU 23 HB1 GLU 23 0.915 1.505 3.596 188 HG2 GLU 23 HG2 GLU 23 -0.014 3.201 5.214 189 HG3 GLU 23 HG1 GLU 23 -1.558 3.029 4.370 190 H LEU 24 HN LEU 24 -0.043 3.109 0.227 191 HA LEU 24 HA LEU 24 2.105 1.648 -0.845 192 HB2 LEU 24 HB2 LEU 24 -0.123 1.849 -1.916 193 HB3 LEU 24 HB1 LEU 24 0.224 3.528 -2.285 194 HG LEU 24 HG LEU 24 2.150 2.777 -3.679 195 HD11 LEU 24 HD11 LEU 24 2.313 0.455 -4.334 196 HD12 LEU 24 HD12 LEU 24 0.971 0.035 -3.269 197 HD13 LEU 24 HD13 LEU 24 2.494 0.608 -2.586 198 HD21 LEU 24 HD21 LEU 24 0.789 2.029 -5.556 199 HD22 LEU 24 HD22 LEU 24 -0.006 3.335 -4.677 200 HD23 LEU 24 HD23 LEU 24 -0.542 1.670 -4.458 201 H ALA 25 HN ALA 25 1.435 5.116 -0.734 202 HA ALA 25 HA ALA 25 3.633 5.993 -2.219 203 HB1 ALA 25 HB1 ALA 25 2.215 7.346 0.067 204 HB2 ALA 25 HB2 ALA 25 1.777 7.441 -1.638 205 HB3 ALA 25 HB3 ALA 25 3.297 8.141 -1.079 206 H ALA 26 HN ALA 26 3.312 5.113 1.164 207 HA ALA 26 HA ALA 26 5.908 5.971 1.957 208 HB1 ALA 26 HB1 ALA 26 4.127 3.903 3.239 209 HB2 ALA 26 HB2 ALA 26 4.059 5.637 3.549 210 HB3 ALA 26 HB3 ALA 26 5.497 4.719 3.991 211 H TYR 27 HN TYR 27 4.525 2.929 0.854 212 HA TYR 27 HA TYR 27 6.848 1.355 1.136 213 HB2 TYR 27 HB2 TYR 27 4.802 0.192 0.900 214 HB3 TYR 27 HB1 TYR 27 4.368 1.089 -0.556 215 HD1 TYR 27 HD1 TYR 27 6.689 -1.469 0.778 216 HD2 TYR 27 HD2 TYR 27 4.988 0.319 -2.674 217 HE1 TYR 27 HE1 TYR 27 7.667 -3.249 -0.616 218 HE2 TYR 27 HE2 TYR 27 5.951 -1.452 -4.082 219 HH TYR 27 HH TYR 27 7.730 -3.065 -4.045 220 H GLU 28 HN GLU 28 5.524 3.166 -1.616 221 HA GLU 28 HA GLU 28 7.408 2.339 -3.518 222 HB2 GLU 28 HB2 GLU 28 5.833 4.917 -3.355 223 HB3 GLU 28 HB1 GLU 28 6.762 4.414 -4.759 224 HG2 GLU 28 HG2 GLU 28 5.347 2.453 -5.019 225 HG3 GLU 28 HG1 GLU 28 4.416 2.915 -3.590 226 H LYS 29 HN LYS 29 7.530 4.839 -1.086 227 HA LYS 29 HA LYS 29 9.804 6.210 -2.046 228 HB2 LYS 29 HB2 LYS 29 8.268 7.117 -0.327 229 HB3 LYS 29 HB1 LYS 29 8.835 5.895 0.804 230 HG2 LYS 29 HG2 LYS 29 11.066 6.845 0.758 231 HG3 LYS 29 HG1 LYS 29 10.557 8.038 -0.437 232 HD2 LYS 29 HD2 LYS 29 8.953 8.962 1.183 233 HD3 LYS 29 HD1 LYS 29 9.485 7.775 2.378 234 HE2 LYS 29 HE2 LYS 29 11.731 8.717 2.328 235 HE3 LYS 29 HE1 LYS 29 11.231 9.875 1.097 236 HZ1 LYS 29 HZ1 LYS 29 11.261 10.847 3.318 237 HZ2 LYS 29 HZ2 LYS 29 10.117 9.719 3.844 238 HZ3 LYS 29 HZ3 LYS 29 9.701 10.855 2.665 239 H GLU 30 HN GLU 30 9.411 3.592 0.319 240 HA GLU 30 HA GLU 30 12.172 3.237 0.822 241 HB2 GLU 30 HB2 GLU 30 9.935 1.223 1.105 242 HB3 GLU 30 HB1 GLU 30 11.531 1.105 1.828 243 HG2 GLU 30 HG2 GLU 30 9.412 3.137 2.449 244 HG3 GLU 30 HG1 GLU 30 9.958 1.818 3.481 245 H LEU 31 HN LEU 31 9.952 1.934 -1.541 246 HA LEU 31 HA LEU 31 11.549 -0.167 -2.516 247 HB2 LEU 31 HB2 LEU 31 9.111 0.164 -2.992 248 HB3 LEU 31 HB1 LEU 31 9.544 1.476 -4.073 249 HG LEU 31 HG LEU 31 10.810 -0.122 -5.472 250 HD11 LEU 31 HD11 LEU 31 11.355 -1.759 -3.766 251 HD12 LEU 31 HD12 LEU 31 10.489 -2.522 -5.101 252 HD13 LEU 31 HD13 LEU 31 9.648 -2.168 -3.591 253 HD21 LEU 31 HD21 LEU 31 7.929 -0.857 -4.967 254 HD22 LEU 31 HD22 LEU 31 8.851 -1.234 -6.424 255 HD23 LEU 31 HD23 LEU 31 8.501 0.445 -6.010 256 H ALA 32 HN ALA 32 11.217 3.199 -3.582 257 HA ALA 32 HA ALA 32 13.010 3.065 -5.733 258 HB1 ALA 32 HB1 ALA 32 12.324 5.434 -4.010 259 HB2 ALA 32 HB2 ALA 32 11.416 4.882 -5.416 260 HB3 ALA 32 HB3 ALA 32 13.059 5.492 -5.613 261 H ALA 33 HN ALA 33 13.526 3.406 -2.307 262 HA ALA 33 HA ALA 33 16.286 4.168 -2.549 263 HB1 ALA 33 HB1 ALA 33 14.943 4.852 -0.627 264 HB2 ALA 33 HB2 ALA 33 16.349 3.913 -0.128 265 HB3 ALA 33 HB3 ALA 33 14.754 3.162 -0.160 266 H TYR 34 HN TYR 34 14.468 1.211 -2.228 267 HA TYR 34 HA TYR 34 16.691 -0.449 -1.536 268 HB2 TYR 34 HB2 TYR 34 14.380 -1.087 -0.972 269 HB3 TYR 34 HB1 TYR 34 13.979 -1.171 -2.683 270 HD1 TYR 34 HD1 TYR 34 14.220 -3.176 -3.841 271 HD2 TYR 34 HD2 TYR 34 16.229 -2.668 -0.129 272 HE1 TYR 34 HE1 TYR 34 14.895 -5.539 -3.895 273 HE2 TYR 34 HE2 TYR 34 16.912 -5.035 -0.168 274 HH TYR 34 HH TYR 34 16.653 -6.966 -2.956 275 HN1 NH2 35 HN1 NH2 35 14.793 -0.044 -4.505 276 HN2 NH2 35 HN2 NH2 35 16.032 -0.581 -5.585 Start of MODEL 5 1 H1 ACE 0 HA1 ACE 0 14.309 -2.470 2.255 2 H2 ACE 0 HA2 ACE 0 15.868 -3.279 2.390 3 H3 ACE 0 HA3 ACE 0 15.442 -2.047 3.572 4 HA PRO 1 HA PRO 1 13.092 -4.523 1.375 5 HB2 PRO 1 HB2 PRO 1 11.550 -6.740 2.131 6 HB3 PRO 1 HB1 PRO 1 12.960 -6.788 1.056 7 HG2 PRO 1 HG2 PRO 1 12.768 -7.429 3.944 8 HG3 PRO 1 HG1 PRO 1 13.757 -8.178 2.673 9 HD2 PRO 1 HD2 PRO 1 14.843 -6.494 4.458 10 HD3 PRO 1 HD1 PRO 1 15.380 -6.518 2.766 11 HA PRO 2 HA PRO 2 10.073 -2.281 3.794 12 HB2 PRO 2 HB2 PRO 2 8.732 -1.220 1.643 13 HB3 PRO 2 HB1 PRO 2 10.230 -0.547 2.307 14 HG2 PRO 2 HG2 PRO 2 9.812 -2.184 -0.116 15 HG3 PRO 2 HG1 PRO 2 10.993 -0.903 0.202 16 HD2 PRO 2 HD2 PRO 2 11.569 -3.589 0.229 17 HD3 PRO 2 HD1 PRO 2 12.512 -2.354 1.084 18 H LYS 3 HN LYS 3 7.989 -2.605 4.428 19 HA LYS 3 HA LYS 3 6.802 -5.088 3.549 20 HB2 LYS 3 HB2 LYS 3 5.189 -4.681 5.412 21 HB3 LYS 3 HB1 LYS 3 6.870 -4.688 5.926 22 HG2 LYS 3 HG2 LYS 3 6.894 -2.299 6.081 23 HG3 LYS 3 HG1 LYS 3 5.284 -2.191 5.373 24 HD2 LYS 3 HD2 LYS 3 4.409 -3.465 7.321 25 HD3 LYS 3 HD1 LYS 3 6.020 -3.396 8.036 26 HE2 LYS 3 HE2 LYS 3 5.927 -0.955 8.010 27 HE3 LYS 3 HE1 LYS 3 4.317 -1.022 7.296 28 HZ1 LYS 3 HZ1 LYS 3 5.079 -2.057 9.972 29 HZ2 LYS 3 HZ2 LYS 3 3.538 -2.158 9.290 30 HZ3 LYS 3 HZ3 LYS 3 4.196 -0.647 9.667 31 H LYS 4 HN LYS 4 5.252 -5.271 2.080 32 HA LYS 4 HA LYS 4 3.990 -2.854 1.063 33 HB2 LYS 4 HB2 LYS 4 4.984 -4.584 -0.486 34 HB3 LYS 4 HB1 LYS 4 3.706 -5.684 0.026 35 HG2 LYS 4 HG2 LYS 4 2.033 -4.051 -0.810 36 HG3 LYS 4 HG1 LYS 4 3.357 -3.063 -1.427 37 HD2 LYS 4 HD2 LYS 4 2.557 -4.345 -3.254 38 HD3 LYS 4 HD1 LYS 4 4.086 -5.075 -2.762 39 HE2 LYS 4 HE2 LYS 4 2.885 -6.810 -1.542 40 HE3 LYS 4 HE1 LYS 4 1.346 -6.053 -1.948 41 HZ1 LYS 4 HZ1 LYS 4 1.844 -6.462 -4.301 42 HZ2 LYS 4 HZ2 LYS 4 1.758 -7.891 -3.407 43 HZ3 LYS 4 HZ3 LYS 4 3.261 -7.273 -3.859 44 HA PRO 5 HA PRO 5 0.350 -3.683 3.574 45 HB2 PRO 5 HB2 PRO 5 -1.246 -1.862 2.243 46 HB3 PRO 5 HB1 PRO 5 -0.157 -1.450 3.581 47 HG2 PRO 5 HG2 PRO 5 0.259 -1.141 0.653 48 HG3 PRO 5 HG1 PRO 5 0.710 -0.056 1.983 49 HD2 PRO 5 HD2 PRO 5 2.526 -1.630 0.791 50 HD3 PRO 5 HD1 PRO 5 2.588 -1.280 2.533 51 H LYS 6 HN LYS 6 -1.645 -4.713 3.243 52 HA LYS 6 HA LYS 6 -1.730 -6.419 0.992 53 HB2 LYS 6 HB2 LYS 6 -3.708 -5.872 3.198 54 HB3 LYS 6 HB1 LYS 6 -3.988 -7.077 1.946 55 HG2 LYS 6 HG2 LYS 6 -1.992 -8.275 2.621 56 HG3 LYS 6 HG1 LYS 6 -1.644 -7.046 3.835 57 HD2 LYS 6 HD2 LYS 6 -3.677 -7.602 5.026 58 HD3 LYS 6 HD1 LYS 6 -4.114 -8.775 3.781 59 HE2 LYS 6 HE2 LYS 6 -2.155 -10.104 4.310 60 HE3 LYS 6 HE1 LYS 6 -1.635 -8.906 5.494 61 HZ1 LYS 6 HZ1 LYS 6 -2.730 -10.820 6.513 62 HZ2 LYS 6 HZ2 LYS 6 -4.148 -10.480 5.657 63 HZ3 LYS 6 HZ3 LYS 6 -3.573 -9.387 6.813 64 H LYS 7 HN LYS 7 -2.471 -6.065 -0.933 65 HA LYS 7 HA LYS 7 -3.715 -3.627 -1.693 66 HB2 LYS 7 HB2 LYS 7 -2.176 -4.850 -3.174 67 HB3 LYS 7 HB1 LYS 7 -3.298 -6.201 -3.235 68 HG2 LYS 7 HG2 LYS 7 -4.947 -4.778 -4.355 69 HG3 LYS 7 HG1 LYS 7 -3.794 -3.432 -4.323 70 HD2 LYS 7 HD2 LYS 7 -2.236 -4.699 -5.688 71 HD3 LYS 7 HD1 LYS 7 -3.312 -6.099 -5.664 72 HE2 LYS 7 HE2 LYS 7 -3.504 -4.870 -7.768 73 HE3 LYS 7 HE1 LYS 7 -5.013 -4.822 -6.861 74 HZ1 LYS 7 HZ1 LYS 7 -4.456 -2.603 -6.108 75 HZ2 LYS 7 HZ2 LYS 7 -4.453 -2.666 -7.797 76 HZ3 LYS 7 HZ3 LYS 7 -2.990 -2.650 -6.952 77 HA PRO 8 HA PRO 8 -7.857 -5.264 -1.025 78 HB2 PRO 8 HB2 PRO 8 -9.012 -2.878 -0.530 79 HB3 PRO 8 HB1 PRO 8 -7.991 -3.687 0.671 80 HG2 PRO 8 HG2 PRO 8 -7.432 -1.322 -0.970 81 HG3 PRO 8 HG1 PRO 8 -6.754 -1.809 0.592 82 HD2 PRO 8 HD2 PRO 8 -5.579 -2.127 -1.989 83 HD3 PRO 8 HD1 PRO 8 -4.946 -2.674 -0.420 84 H GLY 9 HN GLY 9 -9.910 -4.984 -2.086 85 HA2 GLY 9 HA2 GLY 9 -9.954 -3.254 -4.448 86 HA3 GLY 9 HA1 GLY 9 -10.223 -4.976 -4.682 87 H ASP 10 HN ASP 10 -12.294 -5.621 -4.653 88 HA ASP 10 HA ASP 10 -14.350 -3.786 -3.781 89 HB2 ASP 10 HB2 ASP 10 -15.910 -5.255 -4.766 90 HB3 ASP 10 HB1 ASP 10 -14.501 -5.356 -5.814 91 H ASN 11 HN ASN 11 -12.431 -6.079 -2.339 92 HA ASN 11 HA ASN 11 -14.312 -7.128 -0.434 93 HB2 ASN 11 HB2 ASN 11 -12.392 -8.174 0.627 94 HB3 ASN 11 HB1 ASN 11 -12.304 -8.416 -1.112 95 HD21 ASN 11 HD21 ASN 11 -10.200 -8.463 0.926 96 HD22 ASN 11 HD22 ASN 11 -9.027 -7.296 0.424 97 H ALA 12 HN ALA 12 -12.912 -4.171 -0.783 98 HA ALA 12 HA ALA 12 -13.229 -3.552 2.056 99 HB1 ALA 12 HB1 ALA 12 -11.185 -2.247 2.076 100 HB2 ALA 12 HB2 ALA 12 -10.881 -2.665 0.392 101 HB3 ALA 12 HB3 ALA 12 -10.832 -3.916 1.632 102 H THR 13 HN THR 13 -13.109 -1.076 2.327 103 HA THR 13 HA THR 13 -15.046 0.073 0.549 104 HB THR 13 HB THR 13 -14.854 2.059 2.011 105 HG1 THR 13 HG1 THR 13 -13.491 1.750 3.929 106 HG21 THR 13 HG21 THR 13 -16.378 0.220 2.596 107 HG22 THR 13 HG22 THR 13 -15.750 1.038 4.025 108 HG23 THR 13 HG23 THR 13 -15.095 -0.527 3.545 109 HA PRO 14 HA PRO 14 -12.336 2.317 -2.236 110 HB2 PRO 14 HB2 PRO 14 -14.116 4.647 -1.662 111 HB3 PRO 14 HB1 PRO 14 -13.629 3.960 -3.226 112 HG2 PRO 14 HG2 PRO 14 -16.052 3.536 -2.325 113 HG3 PRO 14 HG1 PRO 14 -15.135 2.216 -3.087 114 HD2 PRO 14 HD2 PRO 14 -15.649 2.705 -0.170 115 HD3 PRO 14 HD1 PRO 14 -15.658 1.177 -1.075 116 H GLU 15 HN GLU 15 -13.309 3.667 0.845 117 HA GLU 15 HA GLU 15 -11.298 5.628 1.077 118 HB2 GLU 15 HB2 GLU 15 -12.789 4.107 3.222 119 HB3 GLU 15 HB1 GLU 15 -11.791 5.523 3.511 120 HG2 GLU 15 HG2 GLU 15 -13.267 6.875 2.160 121 HG3 GLU 15 HG1 GLU 15 -14.235 5.460 1.764 122 H LYS 16 HN LYS 16 -11.424 2.200 1.829 123 HA LYS 16 HA LYS 16 -8.933 2.060 3.173 124 HB2 LYS 16 HB2 LYS 16 -10.645 0.320 3.402 125 HB3 LYS 16 HB1 LYS 16 -10.486 -0.079 1.695 126 HG2 LYS 16 HG2 LYS 16 -9.322 -1.714 3.022 127 HG3 LYS 16 HG1 LYS 16 -8.151 -0.762 2.111 128 HD2 LYS 16 HD2 LYS 16 -7.580 0.517 4.049 129 HD3 LYS 16 HD1 LYS 16 -8.892 -0.207 4.977 130 HE2 LYS 16 HE2 LYS 16 -6.504 -1.679 3.871 131 HE3 LYS 16 HE1 LYS 16 -6.706 -1.175 5.548 132 HZ1 LYS 16 HZ1 LYS 16 -8.404 -3.118 4.078 133 HZ2 LYS 16 HZ2 LYS 16 -8.694 -2.589 5.656 134 HZ3 LYS 16 HZ3 LYS 16 -7.300 -3.478 5.304 135 H LEU 17 HN LEU 17 -9.943 1.848 -0.174 136 HA LEU 17 HA LEU 17 -7.450 1.108 -1.257 137 HB2 LEU 17 HB2 LEU 17 -9.917 2.364 -2.330 138 HB3 LEU 17 HB1 LEU 17 -8.448 2.551 -3.271 139 HG LEU 17 HG LEU 17 -9.735 0.675 -4.096 140 HD11 LEU 17 HD11 LEU 17 -7.334 0.500 -4.252 141 HD12 LEU 17 HD12 LEU 17 -8.036 -1.087 -3.939 142 HD13 LEU 17 HD13 LEU 17 -7.251 -0.198 -2.636 143 HD21 LEU 17 HD21 LEU 17 -10.951 0.120 -2.053 144 HD22 LEU 17 HD22 LEU 17 -9.465 -0.497 -1.332 145 HD23 LEU 17 HD23 LEU 17 -10.161 -1.300 -2.737 146 H ALA 18 HN ALA 18 -8.894 4.261 -0.559 147 HA ALA 18 HA ALA 18 -6.794 5.840 -1.538 148 HB1 ALA 18 HB1 ALA 18 -8.669 6.443 0.742 149 HB2 ALA 18 HB2 ALA 18 -9.007 6.729 -0.965 150 HB3 ALA 18 HB3 ALA 18 -7.714 7.619 -0.161 151 H ALA 19 HN ALA 19 -7.408 4.436 1.643 152 HA ALA 19 HA ALA 19 -5.141 5.411 2.966 153 HB1 ALA 19 HB1 ALA 19 -7.030 4.346 4.106 154 HB2 ALA 19 HB2 ALA 19 -5.495 3.602 4.549 155 HB3 ALA 19 HB3 ALA 19 -6.568 2.796 3.406 156 H TYR 20 HN TYR 20 -5.665 2.460 1.088 157 HA TYR 20 HA TYR 20 -3.114 1.350 1.420 158 HB2 TYR 20 HB2 TYR 20 -4.887 -0.015 0.544 159 HB3 TYR 20 HB1 TYR 20 -5.115 1.070 -0.820 160 HD1 TYR 20 HD1 TYR 20 -3.982 0.699 -2.825 161 HD2 TYR 20 HD2 TYR 20 -2.638 -1.232 0.709 162 HE1 TYR 20 HE1 TYR 20 -2.421 -0.647 -4.167 163 HE2 TYR 20 HE2 TYR 20 -1.063 -2.585 -0.620 164 HH TYR 20 HH TYR 20 -0.358 -1.896 -3.886 165 H GLU 21 HN GLU 21 -4.412 3.473 -1.114 166 HA GLU 21 HA GLU 21 -2.090 3.538 -2.681 167 HB2 GLU 21 HB2 GLU 21 -4.317 5.553 -2.370 168 HB3 GLU 21 HB1 GLU 21 -3.034 5.715 -3.558 169 HG2 GLU 21 HG2 GLU 21 -3.722 3.585 -4.576 170 HG3 GLU 21 HG1 GLU 21 -5.022 3.454 -3.392 171 H LYS 22 HN LYS 22 -2.972 5.318 0.200 172 HA LYS 22 HA LYS 22 -0.830 7.196 0.011 173 HB2 LYS 22 HB2 LYS 22 -2.826 7.682 1.336 174 HB3 LYS 22 HB1 LYS 22 -2.462 6.335 2.405 175 HG2 LYS 22 HG2 LYS 22 -1.847 8.475 3.402 176 HG3 LYS 22 HG1 LYS 22 -0.436 7.446 3.150 177 HD2 LYS 22 HD2 LYS 22 0.111 8.687 1.113 178 HD3 LYS 22 HD1 LYS 22 -1.307 9.711 1.349 179 HE2 LYS 22 HE2 LYS 22 0.744 10.816 2.100 180 HE3 LYS 22 HE1 LYS 22 -0.373 10.551 3.436 181 HZ1 LYS 22 HZ1 LYS 22 1.979 8.850 2.804 182 HZ2 LYS 22 HZ2 LYS 22 0.927 8.639 4.109 183 HZ3 LYS 22 HZ3 LYS 22 1.913 10.008 4.031 184 H GLU 23 HN GLU 23 -1.339 4.180 1.820 185 HA GLU 23 HA GLU 23 1.239 4.134 2.994 186 HB2 GLU 23 HB2 GLU 23 -0.712 1.888 2.431 187 HB3 GLU 23 HB1 GLU 23 0.764 1.699 3.372 188 HG2 GLU 23 HG2 GLU 23 -0.098 3.407 4.957 189 HG3 GLU 23 HG1 GLU 23 -1.616 3.415 4.052 190 H LEU 24 HN LEU 24 -0.060 3.052 -0.038 191 HA LEU 24 HA LEU 24 2.115 1.483 -0.909 192 HB2 LEU 24 HB2 LEU 24 -0.191 1.530 -1.912 193 HB3 LEU 24 HB1 LEU 24 0.212 3.082 -2.623 194 HG LEU 24 HG LEU 24 2.036 2.019 -3.899 195 HD11 LEU 24 HD11 LEU 24 2.484 0.159 -2.367 196 HD12 LEU 24 HD12 LEU 24 2.199 -0.400 -4.014 197 HD13 LEU 24 HD13 LEU 24 0.933 -0.562 -2.797 198 HD21 LEU 24 HD21 LEU 24 -0.642 0.695 -4.282 199 HD22 LEU 24 HD22 LEU 24 0.621 0.886 -5.498 200 HD23 LEU 24 HD23 LEU 24 -0.207 2.303 -4.854 201 H ALA 25 HN ALA 25 1.332 4.911 -1.247 202 HA ALA 25 HA ALA 25 3.469 5.645 -2.896 203 HB1 ALA 25 HB1 ALA 25 1.539 7.086 -2.430 204 HB2 ALA 25 HB2 ALA 25 3.064 7.913 -2.112 205 HB3 ALA 25 HB3 ALA 25 2.102 7.290 -0.771 206 H ALA 26 HN ALA 26 3.190 5.452 0.620 207 HA ALA 26 HA ALA 26 5.806 6.353 1.196 208 HB1 ALA 26 HB1 ALA 26 5.426 5.430 3.416 209 HB2 ALA 26 HB2 ALA 26 4.008 4.565 2.822 210 HB3 ALA 26 HB3 ALA 26 4.015 6.329 2.858 211 H TYR 27 HN TYR 27 4.405 3.192 0.590 212 HA TYR 27 HA TYR 27 6.684 1.643 1.187 213 HB2 TYR 27 HB2 TYR 27 4.599 0.513 1.072 214 HB3 TYR 27 HB1 TYR 27 4.259 1.147 -0.537 215 HD1 TYR 27 HD1 TYR 27 6.399 -1.199 1.346 216 HD2 TYR 27 HD2 TYR 27 4.967 0.001 -2.463 217 HE1 TYR 27 HE1 TYR 27 7.376 -3.230 0.349 218 HE2 TYR 27 HE2 TYR 27 5.923 -2.026 -3.475 219 HH TYR 27 HH TYR 27 7.150 -4.624 -1.566 220 H GLU 28 HN GLU 28 5.451 2.931 -1.894 221 HA GLU 28 HA GLU 28 7.455 1.814 -3.516 222 HB2 GLU 28 HB2 GLU 28 5.803 4.315 -3.948 223 HB3 GLU 28 HB1 GLU 28 6.810 3.565 -5.176 224 HG2 GLU 28 HG2 GLU 28 5.441 1.509 -4.990 225 HG3 GLU 28 HG1 GLU 28 4.380 2.353 -3.857 226 H LYS 29 HN LYS 29 7.385 4.669 -1.539 227 HA LYS 29 HA LYS 29 9.630 5.990 -2.604 228 HB2 LYS 29 HB2 LYS 29 7.990 7.007 -1.035 229 HB3 LYS 29 HB1 LYS 29 8.639 6.003 0.253 230 HG2 LYS 29 HG2 LYS 29 10.782 7.099 0.086 231 HG3 LYS 29 HG1 LYS 29 10.226 8.045 -1.295 232 HD2 LYS 29 HD2 LYS 29 9.122 8.182 1.517 233 HD3 LYS 29 HD1 LYS 29 10.177 9.373 0.755 234 HE2 LYS 29 HE2 LYS 29 8.448 9.785 -0.949 235 HE3 LYS 29 HE1 LYS 29 7.393 8.631 -0.140 236 HZ1 LYS 29 HZ1 LYS 29 8.427 11.144 1.049 237 HZ2 LYS 29 HZ2 LYS 29 7.403 10.038 1.816 238 HZ3 LYS 29 HZ3 LYS 29 6.858 10.900 0.470 239 H GLU 30 HN GLU 30 9.315 3.735 0.141 240 HA GLU 30 HA GLU 30 12.105 3.539 0.607 241 HB2 GLU 30 HB2 GLU 30 9.816 1.732 1.368 242 HB3 GLU 30 HB1 GLU 30 11.480 1.371 1.789 243 HG2 GLU 30 HG2 GLU 30 11.547 3.620 2.933 244 HG3 GLU 30 HG1 GLU 30 9.798 3.672 2.713 245 H LEU 31 HN LEU 31 9.876 1.833 -1.465 246 HA LEU 31 HA LEU 31 11.533 -0.351 -2.118 247 HB2 LEU 31 HB2 LEU 31 9.041 -0.115 -2.555 248 HB3 LEU 31 HB1 LEU 31 9.465 0.889 -3.930 249 HG LEU 31 HG LEU 31 10.727 -1.018 -4.889 250 HD11 LEU 31 HD11 LEU 31 11.254 -2.222 -2.867 251 HD12 LEU 31 HD12 LEU 31 10.313 -3.259 -3.939 252 HD13 LEU 31 HD13 LEU 31 9.543 -2.498 -2.548 253 HD21 LEU 31 HD21 LEU 31 8.750 -2.305 -5.541 254 HD22 LEU 31 HD22 LEU 31 8.448 -0.568 -5.583 255 HD23 LEU 31 HD23 LEU 31 7.833 -1.537 -4.246 256 H ALA 32 HN ALA 32 11.075 2.806 -3.637 257 HA ALA 32 HA ALA 32 12.827 2.449 -5.789 258 HB1 ALA 32 HB1 ALA 32 12.874 4.886 -5.914 259 HB2 ALA 32 HB2 ALA 32 12.142 4.981 -4.313 260 HB3 ALA 32 HB3 ALA 32 11.236 4.285 -5.657 261 H ALA 33 HN ALA 33 13.386 3.450 -2.462 262 HA ALA 33 HA ALA 33 16.132 4.111 -2.817 263 HB1 ALA 33 HB1 ALA 33 16.219 4.194 -0.391 264 HB2 ALA 33 HB2 ALA 33 14.645 3.403 -0.297 265 HB3 ALA 33 HB3 ALA 33 14.780 5.018 -0.990 266 H TYR 34 HN TYR 34 14.369 1.200 -2.229 267 HA TYR 34 HA TYR 34 16.497 -0.400 -1.249 268 HB2 TYR 34 HB2 TYR 34 14.175 -1.061 -0.922 269 HB3 TYR 34 HB1 TYR 34 13.921 -1.141 -2.660 270 HD1 TYR 34 HD1 TYR 34 15.712 -2.724 0.160 271 HD2 TYR 34 HD2 TYR 34 14.422 -3.093 -3.872 272 HE1 TYR 34 HE1 TYR 34 16.320 -5.111 0.188 273 HE2 TYR 34 HE2 TYR 34 15.026 -5.478 -3.857 274 HH TYR 34 HH TYR 34 16.496 -6.996 -2.645 275 HN1 NH2 35 HN1 NH2 35 15.189 0.229 -4.450 276 HN2 NH2 35 HN2 NH2 35 16.483 -0.498 -5.336 Start of MODEL 6 1 H1 ACE 0 HA1 ACE 0 14.344 -1.186 2.374 2 H2 ACE 0 HA2 ACE 0 15.765 -2.011 1.739 3 H3 ACE 0 HA3 ACE 0 15.939 -0.989 3.162 4 HA PRO 1 HA PRO 1 13.614 -3.688 1.158 5 HB2 PRO 1 HB2 PRO 1 12.598 -6.174 1.976 6 HB3 PRO 1 HB1 PRO 1 13.883 -5.929 0.781 7 HG2 PRO 1 HG2 PRO 1 14.086 -6.641 3.649 8 HG3 PRO 1 HG1 PRO 1 15.088 -7.151 2.275 9 HD2 PRO 1 HD2 PRO 1 15.966 -5.320 4.025 10 HD3 PRO 1 HD1 PRO 1 16.347 -5.201 2.295 11 HA PRO 2 HA PRO 2 10.327 -2.272 3.862 12 HB2 PRO 2 HB2 PRO 2 8.808 -1.142 1.912 13 HB3 PRO 2 HB1 PRO 2 10.268 -0.371 2.554 14 HG2 PRO 2 HG2 PRO 2 9.865 -1.823 0.008 15 HG3 PRO 2 HG1 PRO 2 10.887 -0.420 0.366 16 HD2 PRO 2 HD2 PRO 2 11.795 -3.025 0.134 17 HD3 PRO 2 HD1 PRO 2 12.654 -1.719 0.976 18 H LYS 3 HN LYS 3 8.225 -2.906 4.333 19 HA LYS 3 HA LYS 3 7.374 -5.357 2.984 20 HB2 LYS 3 HB2 LYS 3 7.613 -5.416 5.423 21 HB3 LYS 3 HB1 LYS 3 6.464 -4.097 5.578 22 HG2 LYS 3 HG2 LYS 3 4.710 -5.524 4.635 23 HG3 LYS 3 HG1 LYS 3 5.869 -6.850 4.519 24 HD2 LYS 3 HD2 LYS 3 6.170 -6.834 6.926 25 HD3 LYS 3 HD1 LYS 3 5.091 -5.445 7.072 26 HE2 LYS 3 HE2 LYS 3 3.251 -6.801 6.182 27 HE3 LYS 3 HE1 LYS 3 4.335 -8.187 6.069 28 HZ1 LYS 3 HZ1 LYS 3 2.954 -8.216 8.080 29 HZ2 LYS 3 HZ2 LYS 3 3.665 -6.769 8.589 30 HZ3 LYS 3 HZ3 LYS 3 4.606 -8.167 8.442 31 H LYS 4 HN LYS 4 5.556 -5.504 1.802 32 HA LYS 4 HA LYS 4 4.089 -3.035 1.296 33 HB2 LYS 4 HB2 LYS 4 4.997 -4.444 -0.592 34 HB3 LYS 4 HB1 LYS 4 3.853 -5.700 -0.129 35 HG2 LYS 4 HG2 LYS 4 1.994 -4.190 -0.608 36 HG3 LYS 4 HG1 LYS 4 3.135 -2.922 -1.056 37 HD2 LYS 4 HD2 LYS 4 4.000 -4.363 -2.856 38 HD3 LYS 4 HD1 LYS 4 2.811 -5.592 -2.424 39 HE2 LYS 4 HE2 LYS 4 0.999 -4.071 -2.964 40 HE3 LYS 4 HE1 LYS 4 2.150 -2.782 -3.311 41 HZ1 LYS 4 HZ1 LYS 4 1.333 -3.853 -5.326 42 HZ2 LYS 4 HZ2 LYS 4 1.945 -5.341 -4.807 43 HZ3 LYS 4 HZ3 LYS 4 3.001 -4.068 -5.156 44 HA PRO 5 HA PRO 5 0.821 -4.528 3.960 45 HB2 PRO 5 HB2 PRO 5 -0.876 -2.438 2.844 46 HB3 PRO 5 HB1 PRO 5 -0.204 -2.571 4.477 47 HG2 PRO 5 HG2 PRO 5 0.577 -0.693 2.688 48 HG3 PRO 5 HG1 PRO 5 1.621 -1.323 3.980 49 HD2 PRO 5 HD2 PRO 5 1.611 -1.975 1.071 50 HD3 PRO 5 HD1 PRO 5 2.979 -1.835 2.198 51 H LYS 6 HN LYS 6 -1.304 -5.444 3.761 52 HA LYS 6 HA LYS 6 -1.684 -6.818 1.294 53 HB2 LYS 6 HB2 LYS 6 -3.457 -6.642 3.739 54 HB3 LYS 6 HB1 LYS 6 -3.701 -7.758 2.402 55 HG2 LYS 6 HG2 LYS 6 -1.528 -8.787 2.882 56 HG3 LYS 6 HG1 LYS 6 -1.323 -7.685 4.246 57 HD2 LYS 6 HD2 LYS 6 -3.383 -8.597 5.251 58 HD3 LYS 6 HD1 LYS 6 -3.500 -9.748 3.919 59 HE2 LYS 6 HE2 LYS 6 -1.223 -9.549 5.890 60 HE3 LYS 6 HE1 LYS 6 -2.495 -10.768 5.906 61 HZ1 LYS 6 HZ1 LYS 6 -0.603 -10.375 3.658 62 HZ2 LYS 6 HZ2 LYS 6 -1.717 -11.631 3.840 63 HZ3 LYS 6 HZ3 LYS 6 -0.392 -11.519 4.882 64 H LYS 7 HN LYS 7 -2.583 -6.005 -0.442 65 HA LYS 7 HA LYS 7 -4.077 -3.585 -0.455 66 HB2 LYS 7 HB2 LYS 7 -2.671 -4.240 -2.364 67 HB3 LYS 7 HB1 LYS 7 -3.662 -5.670 -2.614 68 HG2 LYS 7 HG2 LYS 7 -5.597 -4.192 -3.081 69 HG3 LYS 7 HG1 LYS 7 -4.503 -2.806 -2.974 70 HD2 LYS 7 HD2 LYS 7 -3.240 -3.564 -4.851 71 HD3 LYS 7 HD1 LYS 7 -4.089 -5.111 -4.869 72 HE2 LYS 7 HE2 LYS 7 -5.344 -2.414 -5.391 73 HE3 LYS 7 HE1 LYS 7 -4.893 -3.588 -6.627 74 HZ1 LYS 7 HZ1 LYS 7 -6.871 -4.079 -4.464 75 HZ2 LYS 7 HZ2 LYS 7 -6.471 -5.143 -5.715 76 HZ3 LYS 7 HZ3 LYS 7 -7.256 -3.685 -6.064 77 HA PRO 8 HA PRO 8 -8.149 -5.394 0.258 78 HB2 PRO 8 HB2 PRO 8 -9.057 -2.774 -0.767 79 HB3 PRO 8 HB1 PRO 8 -9.389 -3.546 0.793 80 HG2 PRO 8 HG2 PRO 8 -7.781 -1.433 0.595 81 HG3 PRO 8 HG1 PRO 8 -7.502 -2.734 1.770 82 HD2 PRO 8 HD2 PRO 8 -6.116 -2.201 -0.817 83 HD3 PRO 8 HD1 PRO 8 -5.454 -2.779 0.730 84 H GLY 9 HN GLY 9 -9.719 -6.243 -1.089 85 HA2 GLY 9 HA2 GLY 9 -8.994 -6.214 -3.918 86 HA3 GLY 9 HA1 GLY 9 -10.013 -7.402 -3.124 87 H ASP 10 HN ASP 10 -11.979 -7.334 -4.004 88 HA ASP 10 HA ASP 10 -13.000 -4.875 -5.151 89 HB2 ASP 10 HB2 ASP 10 -14.162 -7.664 -5.030 90 HB3 ASP 10 HB1 ASP 10 -14.941 -6.302 -5.822 91 H ASN 11 HN ASN 11 -13.348 -6.699 -2.268 92 HA ASN 11 HA ASN 11 -15.858 -5.402 -1.562 93 HB2 ASN 11 HB2 ASN 11 -14.226 -7.502 -0.120 94 HB3 ASN 11 HB1 ASN 11 -15.726 -6.821 0.496 95 HD21 ASN 11 HD21 ASN 11 -14.291 -8.912 -1.877 96 HD22 ASN 11 HD22 ASN 11 -15.766 -9.631 -2.425 97 H ALA 12 HN ALA 12 -14.457 -3.367 -1.757 98 HA ALA 12 HA ALA 12 -14.053 -2.393 0.901 99 HB1 ALA 12 HB1 ALA 12 -11.891 -3.450 0.580 100 HB2 ALA 12 HB2 ALA 12 -11.721 -1.695 0.612 101 HB3 ALA 12 HB3 ALA 12 -11.660 -2.561 -0.924 102 H THR 13 HN THR 13 -14.168 -0.186 1.006 103 HA THR 13 HA THR 13 -15.285 1.115 -1.290 104 HB THR 13 HB THR 13 -15.430 3.089 0.244 105 HG1 THR 13 HG1 THR 13 -14.906 1.626 2.495 106 HG21 THR 13 HG21 THR 13 -17.136 2.121 1.693 107 HG22 THR 13 HG22 THR 13 -16.535 0.503 1.331 108 HG23 THR 13 HG23 THR 13 -17.260 1.481 0.055 109 HA PRO 14 HA PRO 14 -11.779 3.261 -3.011 110 HB2 PRO 14 HB2 PRO 14 -13.413 5.736 -2.597 111 HB3 PRO 14 HB1 PRO 14 -12.569 5.176 -4.056 112 HG2 PRO 14 HG2 PRO 14 -15.174 4.942 -3.895 113 HG3 PRO 14 HG1 PRO 14 -14.192 3.622 -4.570 114 HD2 PRO 14 HD2 PRO 14 -15.500 3.809 -1.887 115 HD3 PRO 14 HD1 PRO 14 -15.296 2.401 -2.946 116 H GLU 15 HN GLU 15 -13.339 4.691 -0.166 117 HA GLU 15 HA GLU 15 -11.134 6.281 0.617 118 HB2 GLU 15 HB2 GLU 15 -13.454 6.634 1.439 119 HB3 GLU 15 HB1 GLU 15 -13.317 5.155 2.379 120 HG2 GLU 15 HG2 GLU 15 -11.479 6.132 3.650 121 HG3 GLU 15 HG1 GLU 15 -11.619 7.613 2.712 122 H LYS 16 HN LYS 16 -12.013 2.940 1.215 123 HA LYS 16 HA LYS 16 -10.054 2.455 3.220 124 HB2 LYS 16 HB2 LYS 16 -12.046 1.018 2.896 125 HB3 LYS 16 HB1 LYS 16 -11.410 0.505 1.338 126 HG2 LYS 16 HG2 LYS 16 -10.996 -1.210 2.969 127 HG3 LYS 16 HG1 LYS 16 -9.460 -0.477 2.505 128 HD2 LYS 16 HD2 LYS 16 -9.429 0.842 4.531 129 HD3 LYS 16 HD1 LYS 16 -11.032 0.254 4.976 130 HE2 LYS 16 HE2 LYS 16 -8.620 -1.521 4.629 131 HE3 LYS 16 HE1 LYS 16 -9.131 -0.854 6.175 132 HZ1 LYS 16 HZ1 LYS 16 -11.252 -2.007 5.910 133 HZ2 LYS 16 HZ2 LYS 16 -9.955 -3.090 5.900 134 HZ3 LYS 16 HZ3 LYS 16 -10.720 -2.678 4.451 135 H LEU 17 HN LEU 17 -10.167 2.160 -0.285 136 HA LEU 17 HA LEU 17 -7.572 1.090 -0.614 137 HB2 LEU 17 HB2 LEU 17 -9.520 2.464 -2.392 138 HB3 LEU 17 HB1 LEU 17 -7.851 2.403 -2.919 139 HG LEU 17 HG LEU 17 -9.022 0.593 -3.939 140 HD11 LEU 17 HD11 LEU 17 -7.379 -0.485 -1.655 141 HD12 LEU 17 HD12 LEU 17 -6.745 0.120 -3.184 142 HD13 LEU 17 HD13 LEU 17 -7.757 -1.323 -3.158 143 HD21 LEU 17 HD21 LEU 17 -9.859 -0.271 -1.178 144 HD22 LEU 17 HD22 LEU 17 -10.208 -1.109 -2.690 145 HD23 LEU 17 HD23 LEU 17 -10.904 0.482 -2.383 146 H ALA 18 HN ALA 18 -8.791 4.368 -0.308 147 HA ALA 18 HA ALA 18 -6.490 5.772 -1.024 148 HB1 ALA 18 HB1 ALA 18 -8.682 6.813 -0.679 149 HB2 ALA 18 HB2 ALA 18 -7.418 7.618 0.252 150 HB3 ALA 18 HB3 ALA 18 -8.538 6.516 1.054 151 H ALA 19 HN ALA 19 -7.502 4.384 2.047 152 HA ALA 19 HA ALA 19 -5.373 5.258 3.631 153 HB1 ALA 19 HB1 ALA 19 -6.841 2.644 3.876 154 HB2 ALA 19 HB2 ALA 19 -7.452 4.191 4.459 155 HB3 ALA 19 HB3 ALA 19 -5.981 3.507 5.152 156 H TYR 20 HN TYR 20 -5.759 2.341 1.663 157 HA TYR 20 HA TYR 20 -3.246 1.225 2.283 158 HB2 TYR 20 HB2 TYR 20 -4.991 -0.152 1.314 159 HB3 TYR 20 HB1 TYR 20 -5.011 0.838 -0.141 160 HD1 TYR 20 HD1 TYR 20 -3.680 0.253 -1.958 161 HD2 TYR 20 HD2 TYR 20 -2.768 -1.336 1.876 162 HE1 TYR 20 HE1 TYR 20 -1.970 -1.200 -2.972 163 HE2 TYR 20 HE2 TYR 20 -1.063 -2.795 0.870 164 HH TYR 20 HH TYR 20 -0.492 -3.764 -1.238 165 H GLU 21 HN GLU 21 -4.335 3.288 -0.393 166 HA GLU 21 HA GLU 21 -1.912 3.292 -1.805 167 HB2 GLU 21 HB2 GLU 21 -4.072 5.398 -1.693 168 HB3 GLU 21 HB1 GLU 21 -2.745 5.404 -2.842 169 HG2 GLU 21 HG2 GLU 21 -3.564 3.147 -3.622 170 HG3 GLU 21 HG1 GLU 21 -4.997 3.425 -2.631 171 H LYS 22 HN LYS 22 -2.939 5.059 1.002 172 HA LYS 22 HA LYS 22 -0.946 7.066 0.945 173 HB2 LYS 22 HB2 LYS 22 -2.981 7.230 2.317 174 HB3 LYS 22 HB1 LYS 22 -2.432 5.880 3.298 175 HG2 LYS 22 HG2 LYS 22 -0.529 7.211 4.071 176 HG3 LYS 22 HG1 LYS 22 -1.073 8.566 3.078 177 HD2 LYS 22 HD2 LYS 22 -3.167 8.653 4.357 178 HD3 LYS 22 HD1 LYS 22 -2.618 7.302 5.348 179 HE2 LYS 22 HE2 LYS 22 -1.290 10.006 5.149 180 HE3 LYS 22 HE1 LYS 22 -2.299 9.449 6.481 181 HZ1 LYS 22 HZ1 LYS 22 0.017 9.220 7.034 182 HZ2 LYS 22 HZ2 LYS 22 0.305 8.285 5.655 183 HZ3 LYS 22 HZ3 LYS 22 -0.675 7.684 6.894 184 H GLU 23 HN GLU 23 -1.088 3.813 2.295 185 HA GLU 23 HA GLU 23 1.591 3.972 3.356 186 HB2 GLU 23 HB2 GLU 23 -0.318 1.648 3.028 187 HB3 GLU 23 HB1 GLU 23 1.275 1.512 3.766 188 HG2 GLU 23 HG2 GLU 23 0.571 3.176 5.465 189 HG3 GLU 23 HG1 GLU 23 -1.049 3.146 4.760 190 H LEU 24 HN LEU 24 0.003 2.798 0.484 191 HA LEU 24 HA LEU 24 2.117 1.282 -0.590 192 HB2 LEU 24 HB2 LEU 24 -0.227 1.214 -1.410 193 HB3 LEU 24 HB1 LEU 24 -0.011 2.820 -2.082 194 HG LEU 24 HG LEU 24 1.777 1.941 -3.554 195 HD11 LEU 24 HD11 LEU 24 2.452 0.034 -2.184 196 HD12 LEU 24 HD12 LEU 24 2.039 -0.460 -3.824 197 HD13 LEU 24 HD13 LEU 24 0.904 -0.747 -2.506 198 HD21 LEU 24 HD21 LEU 24 0.290 0.792 -5.091 199 HD22 LEU 24 HD22 LEU 24 -0.521 2.167 -4.342 200 HD23 LEU 24 HD23 LEU 24 -0.871 0.530 -3.791 201 H ALA 25 HN ALA 25 1.257 4.696 -0.891 202 HA ALA 25 HA ALA 25 3.195 5.427 -2.771 203 HB1 ALA 25 HB1 ALA 25 1.321 6.856 -2.142 204 HB2 ALA 25 HB2 ALA 25 2.856 7.704 -1.954 205 HB3 ALA 25 HB3 ALA 25 2.018 7.069 -0.537 206 H ALA 26 HN ALA 26 3.309 5.164 0.727 207 HA ALA 26 HA ALA 26 5.934 6.184 1.041 208 HB1 ALA 26 HB1 ALA 26 4.385 4.328 2.840 209 HB2 ALA 26 HB2 ALA 26 4.307 6.089 2.874 210 HB3 ALA 26 HB3 ALA 26 5.811 5.266 3.286 211 H TYR 27 HN TYR 27 4.569 2.961 0.673 212 HA TYR 27 HA TYR 27 6.933 1.490 1.004 213 HB2 TYR 27 HB2 TYR 27 4.836 0.344 1.112 214 HB3 TYR 27 HB1 TYR 27 4.382 0.890 -0.501 215 HD1 TYR 27 HD1 TYR 27 5.115 -0.275 -2.443 216 HD2 TYR 27 HD2 TYR 27 6.585 -1.370 1.386 217 HE1 TYR 27 HE1 TYR 27 6.088 -2.316 -3.409 218 HE2 TYR 27 HE2 TYR 27 7.573 -3.413 0.433 219 HH TYR 27 HH TYR 27 7.830 -3.934 -2.941 220 H GLU 28 HN GLU 28 5.330 2.678 -1.943 221 HA GLU 28 HA GLU 28 7.211 1.662 -3.766 222 HB2 GLU 28 HB2 GLU 28 5.291 3.987 -3.928 223 HB3 GLU 28 HB1 GLU 28 6.313 3.516 -5.278 224 HG2 GLU 28 HG2 GLU 28 4.413 1.604 -3.943 225 HG3 GLU 28 HG1 GLU 28 3.948 2.641 -5.292 226 H LYS 29 HN LYS 29 7.152 4.594 -1.862 227 HA LYS 29 HA LYS 29 9.270 5.939 -3.155 228 HB2 LYS 29 HB2 LYS 29 7.699 7.024 -1.567 229 HB3 LYS 29 HB1 LYS 29 8.423 6.106 -0.255 230 HG2 LYS 29 HG2 LYS 29 10.527 7.232 -0.553 231 HG3 LYS 29 HG1 LYS 29 9.917 8.070 -1.983 232 HD2 LYS 29 HD2 LYS 29 8.223 9.184 -0.572 233 HD3 LYS 29 HD1 LYS 29 8.901 8.381 0.847 234 HE2 LYS 29 HE2 LYS 29 10.422 10.246 -0.970 235 HE3 LYS 29 HE1 LYS 29 9.683 10.717 0.559 236 HZ1 LYS 29 HZ1 LYS 29 11.802 8.661 0.250 237 HZ2 LYS 29 HZ2 LYS 29 11.121 9.176 1.708 238 HZ3 LYS 29 HZ3 LYS 29 12.050 10.242 0.789 239 H GLU 30 HN GLU 30 9.184 3.930 -0.230 240 HA GLU 30 HA GLU 30 11.986 3.957 0.172 241 HB2 GLU 30 HB2 GLU 30 9.879 2.051 1.203 242 HB3 GLU 30 HB1 GLU 30 11.541 2.113 1.771 243 HG2 GLU 30 HG2 GLU 30 11.222 4.381 2.562 244 HG3 GLU 30 HG1 GLU 30 9.576 4.383 1.928 245 H LEU 31 HN LEU 31 9.836 1.804 -1.581 246 HA LEU 31 HA LEU 31 11.668 -0.296 -2.004 247 HB2 LEU 31 HB2 LEU 31 9.171 -0.354 -2.433 248 HB3 LEU 31 HB1 LEU 31 9.483 0.540 -3.909 249 HG LEU 31 HG LEU 31 10.949 -1.328 -4.670 250 HD11 LEU 31 HD11 LEU 31 10.750 -3.482 -3.525 251 HD12 LEU 31 HD12 LEU 31 9.815 -2.709 -2.244 252 HD13 LEU 31 HD13 LEU 31 11.502 -2.260 -2.498 253 HD21 LEU 31 HD21 LEU 31 9.104 -2.830 -5.231 254 HD22 LEU 31 HD22 LEU 31 8.644 -1.138 -5.426 255 HD23 LEU 31 HD23 LEU 31 8.096 -2.043 -4.016 256 H ALA 32 HN ALA 32 10.960 2.620 -3.866 257 HA ALA 32 HA ALA 32 12.706 2.094 -6.004 258 HB1 ALA 32 HB1 ALA 32 12.532 4.462 -6.502 259 HB2 ALA 32 HB2 ALA 32 11.847 4.758 -4.904 260 HB3 ALA 32 HB3 ALA 32 10.957 3.793 -6.079 261 H ALA 33 HN ALA 33 13.277 3.216 -2.774 262 HA ALA 33 HA ALA 33 15.929 4.193 -3.295 263 HB1 ALA 33 HB1 ALA 33 14.594 3.499 -0.686 264 HB2 ALA 33 HB2 ALA 33 14.579 5.084 -1.458 265 HB3 ALA 33 HB3 ALA 33 16.098 4.400 -0.874 266 H TYR 34 HN TYR 34 14.449 1.177 -2.509 267 HA TYR 34 HA TYR 34 16.904 -0.101 -1.683 268 HB2 TYR 34 HB2 TYR 34 14.762 -0.762 -0.671 269 HB3 TYR 34 HB1 TYR 34 14.154 -1.239 -2.251 270 HD1 TYR 34 HD1 TYR 34 17.172 -1.930 -0.153 271 HD2 TYR 34 HD2 TYR 34 14.102 -3.500 -2.639 272 HE1 TYR 34 HE1 TYR 34 18.052 -4.198 0.202 273 HE2 TYR 34 HE2 TYR 34 14.969 -5.772 -2.289 274 HH TYR 34 HH TYR 34 17.368 -6.482 0.082 275 HN1 NH2 35 HN1 NH2 35 14.913 0.142 -4.534 276 HN2 NH2 35 HN2 NH2 35 15.950 -0.753 -5.587 Start of MODEL 7 1 H1 ACE 0 HA1 ACE 0 15.972 -2.055 3.968 2 H2 ACE 0 HA2 ACE 0 14.385 -1.795 3.250 3 H3 ACE 0 HA3 ACE 0 15.520 -2.874 2.443 4 HA PRO 1 HA PRO 1 13.591 -4.441 1.632 5 HB2 PRO 1 HB2 PRO 1 12.704 -7.035 2.823 6 HB3 PRO 1 HB1 PRO 1 13.257 -6.689 1.173 7 HG2 PRO 1 HG2 PRO 1 14.808 -7.979 2.891 8 HG3 PRO 1 HG1 PRO 1 15.474 -6.810 1.734 9 HD2 PRO 1 HD2 PRO 1 15.038 -6.511 4.665 10 HD3 PRO 1 HD1 PRO 1 16.309 -5.819 3.638 11 HA PRO 2 HA PRO 2 9.993 -3.126 4.004 12 HB2 PRO 2 HB2 PRO 2 8.950 -1.539 2.047 13 HB3 PRO 2 HB1 PRO 2 10.266 -1.024 3.113 14 HG2 PRO 2 HG2 PRO 2 10.348 -1.812 0.286 15 HG3 PRO 2 HG1 PRO 2 11.415 -0.734 1.199 16 HD2 PRO 2 HD2 PRO 2 11.949 -3.401 0.469 17 HD3 PRO 2 HD1 PRO 2 12.884 -2.405 1.603 18 H LYS 3 HN LYS 3 7.875 -3.770 4.027 19 HA LYS 3 HA LYS 3 7.212 -5.885 2.140 20 HB2 LYS 3 HB2 LYS 3 6.965 -6.309 4.546 21 HB3 LYS 3 HB1 LYS 3 5.832 -4.975 4.670 22 HG2 LYS 3 HG2 LYS 3 4.229 -6.139 3.311 23 HG3 LYS 3 HG1 LYS 3 5.379 -7.440 3.010 24 HD2 LYS 3 HD2 LYS 3 4.588 -6.727 5.810 25 HD3 LYS 3 HD1 LYS 3 3.546 -7.750 4.823 26 HE2 LYS 3 HE2 LYS 3 4.999 -9.116 6.203 27 HE3 LYS 3 HE1 LYS 3 5.408 -9.321 4.504 28 HZ1 LYS 3 HZ1 LYS 3 7.311 -7.926 4.782 29 HZ2 LYS 3 HZ2 LYS 3 7.352 -9.111 5.983 30 HZ3 LYS 3 HZ3 LYS 3 6.874 -7.538 6.370 31 H LYS 4 HN LYS 4 5.733 -5.706 0.574 32 HA LYS 4 HA LYS 4 4.486 -3.165 0.097 33 HB2 LYS 4 HB2 LYS 4 5.271 -4.524 -1.786 34 HB3 LYS 4 HB1 LYS 4 4.182 -5.826 -1.320 35 HG2 LYS 4 HG2 LYS 4 2.259 -4.369 -1.787 36 HG3 LYS 4 HG1 LYS 4 3.369 -3.093 -2.295 37 HD2 LYS 4 HD2 LYS 4 4.166 -4.417 -4.119 38 HD3 LYS 4 HD1 LYS 4 3.282 -5.833 -3.546 39 HE2 LYS 4 HE2 LYS 4 2.109 -4.829 -5.410 40 HE3 LYS 4 HE1 LYS 4 1.160 -4.640 -3.938 41 HZ1 LYS 4 HZ1 LYS 4 1.937 -2.366 -3.769 42 HZ2 LYS 4 HZ2 LYS 4 1.186 -2.620 -5.258 43 HZ3 LYS 4 HZ3 LYS 4 2.870 -2.548 -5.167 44 HA PRO 5 HA PRO 5 1.056 -4.041 2.794 45 HB2 PRO 5 HB2 PRO 5 -0.271 -1.868 1.281 46 HB3 PRO 5 HB1 PRO 5 0.061 -1.992 3.018 47 HG2 PRO 5 HG2 PRO 5 1.414 -0.315 1.452 48 HG3 PRO 5 HG1 PRO 5 2.176 -1.146 2.822 49 HD2 PRO 5 HD2 PRO 5 2.395 -1.715 -0.092 50 HD3 PRO 5 HD1 PRO 5 3.626 -1.843 1.183 51 H LYS 6 HN LYS 6 -1.034 -4.899 2.668 52 HA LYS 6 HA LYS 6 -1.552 -6.373 0.271 53 HB2 LYS 6 HB2 LYS 6 -3.139 -6.087 2.828 54 HB3 LYS 6 HB1 LYS 6 -3.539 -7.210 1.535 55 HG2 LYS 6 HG2 LYS 6 -1.380 -8.332 1.867 56 HG3 LYS 6 HG1 LYS 6 -1.024 -7.220 3.191 57 HD2 LYS 6 HD2 LYS 6 -2.980 -8.019 4.403 58 HD3 LYS 6 HD1 LYS 6 -3.370 -9.111 3.072 59 HE2 LYS 6 HE2 LYS 6 -1.268 -10.297 3.420 60 HE3 LYS 6 HE1 LYS 6 -0.853 -9.195 4.732 61 HZ1 LYS 6 HZ1 LYS 6 -1.748 -11.245 5.596 62 HZ2 LYS 6 HZ2 LYS 6 -3.160 -11.062 4.688 63 HZ3 LYS 6 HZ3 LYS 6 -2.812 -9.975 5.936 64 H LYS 7 HN LYS 7 -2.647 -5.679 -1.419 65 HA LYS 7 HA LYS 7 -4.087 -3.217 -1.385 66 HB2 LYS 7 HB2 LYS 7 -2.888 -4.003 -3.410 67 HB3 LYS 7 HB1 LYS 7 -4.001 -5.361 -3.525 68 HG2 LYS 7 HG2 LYS 7 -5.871 -3.728 -3.765 69 HG3 LYS 7 HG1 LYS 7 -4.660 -2.440 -3.842 70 HD2 LYS 7 HD2 LYS 7 -3.694 -3.418 -5.834 71 HD3 LYS 7 HD1 LYS 7 -4.799 -4.793 -5.728 72 HE2 LYS 7 HE2 LYS 7 -5.597 -1.910 -6.144 73 HE3 LYS 7 HE1 LYS 7 -5.558 -3.155 -7.391 74 HZ1 LYS 7 HZ1 LYS 7 -7.797 -2.782 -6.507 75 HZ2 LYS 7 HZ2 LYS 7 -7.274 -3.236 -4.965 76 HZ3 LYS 7 HZ3 LYS 7 -7.268 -4.364 -6.223 77 HA PRO 8 HA PRO 8 -7.961 -5.175 -0.261 78 HB2 PRO 8 HB2 PRO 8 -9.270 -2.892 0.341 79 HB3 PRO 8 HB1 PRO 8 -8.044 -3.576 1.426 80 HG2 PRO 8 HG2 PRO 8 -7.856 -1.264 -0.408 81 HG3 PRO 8 HG1 PRO 8 -7.094 -1.532 1.170 82 HD2 PRO 8 HD2 PRO 8 -5.866 -1.865 -1.309 83 HD3 PRO 8 HD1 PRO 8 -5.274 -2.490 0.245 84 H GLY 9 HN GLY 9 -10.126 -5.134 -1.125 85 HA2 GLY 9 HA2 GLY 9 -11.078 -3.355 -3.039 86 HA3 GLY 9 HA1 GLY 9 -10.269 -4.649 -3.905 87 H ASP 10 HN ASP 10 -10.923 -6.714 -2.058 88 HA ASP 10 HA ASP 10 -13.531 -7.375 -3.017 89 HB2 ASP 10 HB2 ASP 10 -11.874 -8.793 -0.918 90 HB3 ASP 10 HB1 ASP 10 -13.264 -9.455 -1.769 91 H ASN 11 HN ASN 11 -15.136 -6.149 -2.237 92 HA ASN 11 HA ASN 11 -16.716 -5.348 -0.798 93 HB2 ASN 11 HB2 ASN 11 -15.472 -7.415 1.002 94 HB3 ASN 11 HB1 ASN 11 -16.798 -6.395 1.536 95 HD21 ASN 11 HD21 ASN 11 -16.456 -7.636 -1.726 96 HD22 ASN 11 HD22 ASN 11 -17.810 -8.708 -1.654 97 H ALA 12 HN ALA 12 -14.095 -4.069 -1.026 98 HA ALA 12 HA ALA 12 -13.837 -2.860 1.640 99 HB1 ALA 12 HB1 ALA 12 -11.778 -3.830 0.766 100 HB2 ALA 12 HB2 ALA 12 -11.640 -2.081 0.934 101 HB3 ALA 12 HB3 ALA 12 -11.891 -2.795 -0.658 102 H THR 13 HN THR 13 -13.688 -0.599 1.844 103 HA THR 13 HA THR 13 -15.417 0.799 0.008 104 HB THR 13 HB THR 13 -15.204 2.675 1.600 105 HG1 THR 13 HG1 THR 13 -14.066 1.773 3.675 106 HG21 THR 13 HG21 THR 13 -16.345 1.624 3.458 107 HG22 THR 13 HG22 THR 13 -15.752 0.041 2.959 108 HG23 THR 13 HG23 THR 13 -16.894 0.916 1.940 109 HA PRO 14 HA PRO 14 -12.373 3.009 -2.418 110 HB2 PRO 14 HB2 PRO 14 -13.938 5.437 -1.635 111 HB3 PRO 14 HB1 PRO 14 -13.423 4.903 -3.250 112 HG2 PRO 14 HG2 PRO 14 -15.921 4.609 -2.537 113 HG3 PRO 14 HG1 PRO 14 -15.081 3.299 -3.397 114 HD2 PRO 14 HD2 PRO 14 -15.743 3.508 -0.481 115 HD3 PRO 14 HD1 PRO 14 -15.815 2.096 -1.553 116 H GLU 15 HN GLU 15 -13.341 4.272 0.733 117 HA GLU 15 HA GLU 15 -11.130 5.964 1.168 118 HB2 GLU 15 HB2 GLU 15 -13.228 6.008 2.513 119 HB3 GLU 15 HB1 GLU 15 -12.762 4.476 3.237 120 HG2 GLU 15 HG2 GLU 15 -12.187 6.148 4.786 121 HG3 GLU 15 HG1 GLU 15 -10.679 5.616 4.052 122 H LYS 16 HN LYS 16 -11.675 2.537 1.723 123 HA LYS 16 HA LYS 16 -9.296 2.027 3.161 124 HB2 LYS 16 HB2 LYS 16 -11.199 0.502 3.216 125 HB3 LYS 16 HB1 LYS 16 -11.044 0.206 1.490 126 HG2 LYS 16 HG2 LYS 16 -10.162 -1.661 2.716 127 HG3 LYS 16 HG1 LYS 16 -8.841 -0.824 1.898 128 HD2 LYS 16 HD2 LYS 16 -8.239 0.290 3.978 129 HD3 LYS 16 HD1 LYS 16 -9.589 -0.493 4.801 130 HE2 LYS 16 HE2 LYS 16 -8.590 -2.678 4.394 131 HE3 LYS 16 HE1 LYS 16 -7.261 -1.922 3.518 132 HZ1 LYS 16 HZ1 LYS 16 -6.585 -0.814 5.533 133 HZ2 LYS 16 HZ2 LYS 16 -6.667 -2.481 5.805 134 HZ3 LYS 16 HZ3 LYS 16 -7.892 -1.471 6.383 135 H LEU 17 HN LEU 17 -10.147 1.990 -0.251 136 HA LEU 17 HA LEU 17 -7.649 1.049 -1.192 137 HB2 LEU 17 HB2 LEU 17 -9.989 2.400 -2.427 138 HB3 LEU 17 HB1 LEU 17 -8.472 2.444 -3.303 139 HG LEU 17 HG LEU 17 -9.798 0.620 -4.124 140 HD11 LEU 17 HD11 LEU 17 -8.268 -1.235 -3.787 141 HD12 LEU 17 HD12 LEU 17 -7.574 -0.432 -2.381 142 HD13 LEU 17 HD13 LEU 17 -7.380 0.276 -3.984 143 HD21 LEU 17 HD21 LEU 17 -11.214 0.317 -2.142 144 HD22 LEU 17 HD22 LEU 17 -9.856 -0.438 -1.303 145 HD23 LEU 17 HD23 LEU 17 -10.549 -1.205 -2.731 146 H ALA 18 HN ALA 18 -8.952 4.303 -0.688 147 HA ALA 18 HA ALA 18 -6.784 5.745 -1.703 148 HB1 ALA 18 HB1 ALA 18 -7.632 7.616 -0.429 149 HB2 ALA 18 HB2 ALA 18 -8.598 6.529 0.568 150 HB3 ALA 18 HB3 ALA 18 -8.975 6.723 -1.144 151 H ALA 19 HN ALA 19 -7.397 4.365 1.469 152 HA ALA 19 HA ALA 19 -5.141 5.351 2.804 153 HB1 ALA 19 HB1 ALA 19 -6.532 2.711 3.211 154 HB2 ALA 19 HB2 ALA 19 -7.015 4.243 3.935 155 HB3 ALA 19 HB3 ALA 19 -5.466 3.516 4.362 156 H TYR 20 HN TYR 20 -5.636 2.405 0.898 157 HA TYR 20 HA TYR 20 -3.044 1.372 1.218 158 HB2 TYR 20 HB2 TYR 20 -4.850 -0.029 0.373 159 HB3 TYR 20 HB1 TYR 20 -4.973 0.973 -1.071 160 HD1 TYR 20 HD1 TYR 20 -2.711 -1.292 0.776 161 HD2 TYR 20 HD2 TYR 20 -3.577 0.578 -2.941 162 HE1 TYR 20 HE1 TYR 20 -1.002 -2.679 -0.316 163 HE2 TYR 20 HE2 TYR 20 -1.866 -0.811 -4.044 164 HH TYR 20 HH TYR 20 -0.429 -3.508 -2.486 165 H GLU 21 HN GLU 21 -4.437 3.520 -1.214 166 HA GLU 21 HA GLU 21 -2.242 3.660 -2.934 167 HB2 GLU 21 HB2 GLU 21 -4.331 5.732 -2.262 168 HB3 GLU 21 HB1 GLU 21 -3.162 5.918 -3.559 169 HG2 GLU 21 HG2 GLU 21 -5.145 3.657 -3.381 170 HG3 GLU 21 HG1 GLU 21 -5.402 5.140 -4.294 171 H LYS 22 HN LYS 22 -2.879 5.254 0.111 172 HA LYS 22 HA LYS 22 -0.627 7.010 -0.042 173 HB2 LYS 22 HB2 LYS 22 -2.556 7.564 1.354 174 HB3 LYS 22 HB1 LYS 22 -2.280 6.132 2.334 175 HG2 LYS 22 HG2 LYS 22 -1.498 8.166 3.439 176 HG3 LYS 22 HG1 LYS 22 -0.178 7.042 3.122 177 HD2 LYS 22 HD2 LYS 22 0.538 9.286 2.602 178 HD3 LYS 22 HD1 LYS 22 0.414 8.353 1.113 179 HE2 LYS 22 HE2 LYS 22 -0.503 10.547 0.745 180 HE3 LYS 22 HE1 LYS 22 -1.809 9.367 0.715 181 HZ1 LYS 22 HZ1 LYS 22 -1.105 11.068 3.045 182 HZ2 LYS 22 HZ2 LYS 22 -2.404 9.987 2.955 183 HZ3 LYS 22 HZ3 LYS 22 -2.380 11.364 1.974 184 H GLU 23 HN GLU 23 -1.305 3.873 1.455 185 HA GLU 23 HA GLU 23 1.199 3.516 2.702 186 HB2 GLU 23 HB2 GLU 23 -0.659 1.398 1.588 187 HB3 GLU 23 HB1 GLU 23 0.645 1.115 2.732 188 HG2 GLU 23 HG2 GLU 23 -0.512 2.496 4.385 189 HG3 GLU 23 HG1 GLU 23 -1.827 2.762 3.233 190 H LEU 24 HN LEU 24 0.004 2.858 -0.513 191 HA LEU 24 HA LEU 24 2.232 1.452 -1.512 192 HB2 LEU 24 HB2 LEU 24 -0.003 1.559 -2.607 193 HB3 LEU 24 HB1 LEU 24 0.309 3.233 -3.018 194 HG LEU 24 HG LEU 24 2.204 2.553 -4.422 195 HD11 LEU 24 HD11 LEU 24 2.843 0.529 -3.225 196 HD12 LEU 24 HD12 LEU 24 2.573 0.201 -4.937 197 HD13 LEU 24 HD13 LEU 24 1.355 -0.259 -3.749 198 HD21 LEU 24 HD21 LEU 24 -0.341 1.076 -5.068 199 HD22 LEU 24 HD22 LEU 24 0.911 1.558 -6.214 200 HD23 LEU 24 HD23 LEU 24 -0.040 2.785 -5.377 201 H ALA 25 HN ALA 25 1.382 4.888 -1.526 202 HA ALA 25 HA ALA 25 3.599 5.812 -2.961 203 HB1 ALA 25 HB1 ALA 25 1.603 7.160 -2.482 204 HB2 ALA 25 HB2 ALA 25 3.090 7.990 -2.020 205 HB3 ALA 25 HB3 ALA 25 2.079 7.238 -0.786 206 H ALA 26 HN ALA 26 3.106 5.317 0.506 207 HA ALA 26 HA ALA 26 5.636 6.247 1.340 208 HB1 ALA 26 HB1 ALA 26 3.732 5.978 2.861 209 HB2 ALA 26 HB2 ALA 26 5.158 5.118 3.439 210 HB3 ALA 26 HB3 ALA 26 3.841 4.228 2.675 211 H TYR 27 HN TYR 27 4.433 3.078 0.388 212 HA TYR 27 HA TYR 27 6.764 1.619 1.000 213 HB2 TYR 27 HB2 TYR 27 4.714 0.417 0.680 214 HB3 TYR 27 HB1 TYR 27 4.519 1.071 -0.947 215 HD1 TYR 27 HD1 TYR 27 5.468 -0.016 -2.798 216 HD2 TYR 27 HD2 TYR 27 6.635 -1.151 1.126 217 HE1 TYR 27 HE1 TYR 27 6.697 -1.936 -3.726 218 HE2 TYR 27 HE2 TYR 27 7.867 -3.076 0.213 219 HH TYR 27 HH TYR 27 7.946 -4.455 -1.734 220 H GLU 28 HN GLU 28 5.619 3.070 -2.038 221 HA GLU 28 HA GLU 28 7.749 2.208 -3.640 222 HB2 GLU 28 HB2 GLU 28 6.014 4.673 -3.888 223 HB3 GLU 28 HB1 GLU 28 7.116 4.110 -5.136 224 HG2 GLU 28 HG2 GLU 28 4.771 2.546 -4.059 225 HG3 GLU 28 HG1 GLU 28 4.789 3.467 -5.564 226 H LYS 29 HN LYS 29 7.436 4.898 -1.445 227 HA LYS 29 HA LYS 29 9.732 6.353 -2.191 228 HB2 LYS 29 HB2 LYS 29 7.930 7.195 -0.688 229 HB3 LYS 29 HB1 LYS 29 8.478 6.078 0.552 230 HG2 LYS 29 HG2 LYS 29 9.311 8.283 1.033 231 HG3 LYS 29 HG1 LYS 29 10.656 7.228 0.596 232 HD2 LYS 29 HD2 LYS 29 10.703 8.173 -1.647 233 HD3 LYS 29 HD1 LYS 29 9.302 9.179 -1.274 234 HE2 LYS 29 HE2 LYS 29 11.363 10.471 -1.123 235 HE3 LYS 29 HE1 LYS 29 10.586 10.336 0.452 236 HZ1 LYS 29 HZ1 LYS 29 12.142 8.561 1.010 237 HZ2 LYS 29 HZ2 LYS 29 12.955 9.991 0.635 238 HZ3 LYS 29 HZ3 LYS 29 12.901 8.732 -0.491 239 H GLU 30 HN GLU 30 9.204 3.816 0.230 240 HA GLU 30 HA GLU 30 11.924 3.613 1.022 241 HB2 GLU 30 HB2 GLU 30 9.674 1.605 1.252 242 HB3 GLU 30 HB1 GLU 30 11.225 1.484 2.066 243 HG2 GLU 30 HG2 GLU 30 10.769 3.461 3.350 244 HG3 GLU 30 HG1 GLU 30 9.276 3.736 2.452 245 H LEU 31 HN LEU 31 9.975 2.072 -1.429 246 HA LEU 31 HA LEU 31 11.743 0.003 -2.145 247 HB2 LEU 31 HB2 LEU 31 9.329 0.190 -2.801 248 HB3 LEU 31 HB1 LEU 31 9.790 1.435 -3.948 249 HG LEU 31 HG LEU 31 11.222 -0.214 -5.118 250 HD11 LEU 31 HD11 LEU 31 11.669 -1.707 -3.258 251 HD12 LEU 31 HD12 LEU 31 10.940 -2.588 -4.601 252 HD13 LEU 31 HD13 LEU 31 9.965 -2.161 -3.195 253 HD21 LEU 31 HD21 LEU 31 8.328 -0.972 -4.778 254 HD22 LEU 31 HD22 LEU 31 9.366 -1.474 -6.111 255 HD23 LEU 31 HD23 LEU 31 8.970 0.230 -5.896 256 H ALA 32 HN ALA 32 11.416 3.325 -3.281 257 HA ALA 32 HA ALA 32 13.247 3.228 -5.385 258 HB1 ALA 32 HB1 ALA 32 13.338 5.650 -5.191 259 HB2 ALA 32 HB2 ALA 32 12.592 5.558 -3.596 260 HB3 ALA 32 HB3 ALA 32 11.682 5.067 -5.024 261 H ALA 33 HN ALA 33 13.716 3.628 -1.938 262 HA ALA 33 HA ALA 33 16.547 4.191 -2.244 263 HB1 ALA 33 HB1 ALA 33 15.333 5.382 -0.535 264 HB2 ALA 33 HB2 ALA 33 16.526 4.322 0.219 265 HB3 ALA 33 HB3 ALA 33 14.822 3.863 0.198 266 H TYR 34 HN TYR 34 14.819 1.486 -2.541 267 HA TYR 34 HA TYR 34 16.795 -0.207 -1.173 268 HB2 TYR 34 HB2 TYR 34 14.484 -0.589 -0.441 269 HB3 TYR 34 HB1 TYR 34 13.988 -0.852 -2.107 270 HD1 TYR 34 HD1 TYR 34 13.744 -3.021 -2.803 271 HD2 TYR 34 HD2 TYR 34 16.501 -2.179 0.320 272 HE1 TYR 34 HE1 TYR 34 14.216 -5.420 -2.584 273 HE2 TYR 34 HE2 TYR 34 16.987 -4.582 0.546 274 HH TYR 34 HH TYR 34 15.939 -6.887 -1.762 275 HN1 NH2 35 HN1 NH2 35 18.001 -1.594 -2.343 276 HN2 NH2 35 HN2 NH2 35 17.915 -1.774 -4.059 Start of MODEL 8 1 H1 ACE 0 HA1 ACE 0 12.994 -3.283 4.064 2 H2 ACE 0 HA2 ACE 0 14.490 -2.875 4.904 3 H3 ACE 0 HA3 ACE 0 13.648 -4.360 5.336 4 HA PRO 1 HA PRO 1 13.321 -4.889 1.054 5 HB2 PRO 1 HB2 PRO 1 11.853 -7.252 2.081 6 HB3 PRO 1 HB1 PRO 1 12.620 -7.012 0.501 7 HG2 PRO 1 HG2 PRO 1 13.665 -8.664 2.293 8 HG3 PRO 1 HG1 PRO 1 14.689 -7.657 1.246 9 HD2 PRO 1 HD2 PRO 1 13.962 -7.241 4.124 10 HD3 PRO 1 HD1 PRO 1 15.527 -7.006 3.319 11 HA PRO 2 HA PRO 2 10.232 -2.622 3.396 12 HB2 PRO 2 HB2 PRO 2 9.230 -1.831 0.760 13 HB3 PRO 2 HB1 PRO 2 9.895 -0.823 2.054 14 HG2 PRO 2 HG2 PRO 2 11.175 -1.318 -0.280 15 HG3 PRO 2 HG1 PRO 2 11.988 -0.911 1.239 16 HD2 PRO 2 HD2 PRO 2 11.784 -3.524 -0.140 17 HD3 PRO 2 HD1 PRO 2 13.044 -2.907 0.949 18 H LYS 3 HN LYS 3 8.079 -2.910 3.836 19 HA LYS 3 HA LYS 3 6.905 -5.302 2.635 20 HB2 LYS 3 HB2 LYS 3 6.060 -3.726 5.076 21 HB3 LYS 3 HB1 LYS 3 5.356 -5.247 4.546 22 HG2 LYS 3 HG2 LYS 3 8.203 -4.846 5.440 23 HG3 LYS 3 HG1 LYS 3 6.906 -5.566 6.396 24 HD2 LYS 3 HD2 LYS 3 6.690 -7.361 4.747 25 HD3 LYS 3 HD1 LYS 3 7.983 -6.637 3.788 26 HE2 LYS 3 HE2 LYS 3 8.262 -7.631 6.618 27 HE3 LYS 3 HE1 LYS 3 8.764 -8.517 5.181 28 HZ1 LYS 3 HZ1 LYS 3 10.298 -6.693 4.670 29 HZ2 LYS 3 HZ2 LYS 3 10.635 -7.398 6.171 30 HZ3 LYS 3 HZ3 LYS 3 9.844 -5.907 6.099 31 H LYS 4 HN LYS 4 5.435 -5.111 1.089 32 HA LYS 4 HA LYS 4 4.214 -2.546 0.559 33 HB2 LYS 4 HB2 LYS 4 4.957 -3.924 -1.338 34 HB3 LYS 4 HB1 LYS 4 3.875 -5.220 -0.830 35 HG2 LYS 4 HG2 LYS 4 1.950 -3.722 -1.212 36 HG3 LYS 4 HG1 LYS 4 3.060 -2.491 -1.813 37 HD2 LYS 4 HD2 LYS 4 3.727 -3.909 -3.639 38 HD3 LYS 4 HD1 LYS 4 2.784 -5.252 -2.989 39 HE2 LYS 4 HE2 LYS 4 0.726 -3.995 -3.323 40 HE3 LYS 4 HE1 LYS 4 1.644 -2.613 -3.916 41 HZ1 LYS 4 HZ1 LYS 4 0.666 -3.970 -5.694 42 HZ2 LYS 4 HZ2 LYS 4 1.608 -5.286 -5.204 43 HZ3 LYS 4 HZ3 LYS 4 2.354 -3.889 -5.799 44 HA PRO 5 HA PRO 5 0.628 -3.408 3.083 45 HB2 PRO 5 HB2 PRO 5 -1.046 -1.623 1.791 46 HB3 PRO 5 HB1 PRO 5 0.066 -1.190 3.102 47 HG2 PRO 5 HG2 PRO 5 0.407 -0.883 0.164 48 HG3 PRO 5 HG1 PRO 5 0.874 0.213 1.480 49 HD2 PRO 5 HD2 PRO 5 2.690 -1.322 0.255 50 HD3 PRO 5 HD1 PRO 5 2.773 -0.997 2.001 51 H LYS 6 HN LYS 6 -1.172 -4.651 2.884 52 HA LYS 6 HA LYS 6 -1.491 -6.091 0.417 53 HB2 LYS 6 HB2 LYS 6 -2.967 -6.243 3.053 54 HB3 LYS 6 HB1 LYS 6 -3.206 -7.360 1.715 55 HG2 LYS 6 HG2 LYS 6 -0.905 -8.101 1.891 56 HG3 LYS 6 HG1 LYS 6 -0.606 -6.930 3.174 57 HD2 LYS 6 HD2 LYS 6 -2.183 -8.050 4.619 58 HD3 LYS 6 HD1 LYS 6 -2.618 -9.172 3.328 59 HE2 LYS 6 HE2 LYS 6 -1.081 -10.223 4.896 60 HE3 LYS 6 HE1 LYS 6 -0.325 -10.036 3.315 61 HZ1 LYS 6 HZ1 LYS 6 1.193 -9.434 5.082 62 HZ2 LYS 6 HZ2 LYS 6 0.112 -8.272 5.664 63 HZ3 LYS 6 HZ3 LYS 6 0.828 -8.076 4.146 64 H LYS 7 HN LYS 7 -2.678 -5.363 -1.198 65 HA LYS 7 HA LYS 7 -4.286 -3.053 -0.990 66 HB2 LYS 7 HB2 LYS 7 -3.111 -3.656 -3.065 67 HB3 LYS 7 HB1 LYS 7 -4.128 -5.082 -3.230 68 HG2 LYS 7 HG2 LYS 7 -6.107 -3.590 -3.378 69 HG3 LYS 7 HG1 LYS 7 -5.003 -2.204 -3.385 70 HD2 LYS 7 HD2 LYS 7 -3.959 -3.025 -5.424 71 HD3 LYS 7 HD1 LYS 7 -4.983 -4.460 -5.398 72 HE2 LYS 7 HE2 LYS 7 -6.969 -2.933 -5.546 73 HE3 LYS 7 HE1 LYS 7 -5.847 -1.598 -5.806 74 HZ1 LYS 7 HZ1 LYS 7 -6.118 -3.996 -7.529 75 HZ2 LYS 7 HZ2 LYS 7 -5.019 -2.736 -7.776 76 HZ3 LYS 7 HZ3 LYS 7 -6.681 -2.445 -7.891 77 HA PRO 8 HA PRO 8 -8.121 -5.116 0.184 78 HB2 PRO 8 HB2 PRO 8 -9.196 -2.394 0.171 79 HB3 PRO 8 HB1 PRO 8 -9.039 -3.519 1.529 80 HG2 PRO 8 HG2 PRO 8 -7.569 -1.279 1.322 81 HG3 PRO 8 HG1 PRO 8 -6.987 -2.757 2.113 82 HD2 PRO 8 HD2 PRO 8 -6.355 -1.704 -0.611 83 HD3 PRO 8 HD1 PRO 8 -5.295 -2.497 0.580 84 H GLY 9 HN GLY 9 -8.971 -6.072 -1.589 85 HA2 GLY 9 HA2 GLY 9 -9.993 -4.299 -3.715 86 HA3 GLY 9 HA1 GLY 9 -9.296 -5.876 -4.049 87 H ASP 10 HN ASP 10 -10.414 -7.441 -2.170 88 HA ASP 10 HA ASP 10 -13.138 -7.657 -3.116 89 HB2 ASP 10 HB2 ASP 10 -11.584 -9.411 -1.196 90 HB3 ASP 10 HB1 ASP 10 -13.159 -9.784 -1.882 91 H ASN 11 HN ASN 11 -14.784 -6.727 -2.114 92 HA ASN 11 HA ASN 11 -16.053 -5.665 -0.545 93 HB2 ASN 11 HB2 ASN 11 -16.062 -7.882 0.532 94 HB3 ASN 11 HB1 ASN 11 -14.576 -7.478 1.382 95 HD21 ASN 11 HD21 ASN 11 -18.003 -6.782 1.125 96 HD22 ASN 11 HD22 ASN 11 -18.159 -6.044 2.682 97 H ALA 12 HN ALA 12 -14.767 -3.782 -1.156 98 HA ALA 12 HA ALA 12 -13.797 -2.422 1.163 99 HB1 ALA 12 HB1 ALA 12 -11.560 -1.919 0.331 100 HB2 ALA 12 HB2 ALA 12 -11.832 -2.980 -1.053 101 HB3 ALA 12 HB3 ALA 12 -11.773 -3.653 0.575 102 H THR 13 HN THR 13 -14.122 -0.302 0.976 103 HA THR 13 HA THR 13 -15.346 0.702 -1.434 104 HB THR 13 HB THR 13 -15.626 2.783 -0.085 105 HG1 THR 13 HG1 THR 13 -15.007 2.739 2.091 106 HG21 THR 13 HG21 THR 13 -17.343 1.039 -0.093 107 HG22 THR 13 HG22 THR 13 -17.259 1.860 1.465 108 HG23 THR 13 HG23 THR 13 -16.551 0.256 1.274 109 HA PRO 14 HA PRO 14 -11.868 2.902 -3.216 110 HB2 PRO 14 HB2 PRO 14 -13.657 5.296 -3.148 111 HB3 PRO 14 HB1 PRO 14 -12.725 4.624 -4.501 112 HG2 PRO 14 HG2 PRO 14 -15.320 4.269 -4.419 113 HG3 PRO 14 HG1 PRO 14 -14.245 2.935 -4.895 114 HD2 PRO 14 HD2 PRO 14 -15.655 3.367 -2.294 115 HD3 PRO 14 HD1 PRO 14 -15.384 1.862 -3.189 116 H GLU 15 HN GLU 15 -13.668 4.309 -0.554 117 HA GLU 15 HA GLU 15 -11.748 6.178 0.305 118 HB2 GLU 15 HB2 GLU 15 -14.082 6.220 1.078 119 HB3 GLU 15 HB1 GLU 15 -13.836 4.694 1.913 120 HG2 GLU 15 HG2 GLU 15 -12.205 5.752 3.380 121 HG3 GLU 15 HG1 GLU 15 -12.441 7.280 2.540 122 H LYS 16 HN LYS 16 -12.150 2.736 0.897 123 HA LYS 16 HA LYS 16 -10.189 2.599 2.968 124 HB2 LYS 16 HB2 LYS 16 -12.008 0.944 2.740 125 HB3 LYS 16 HB1 LYS 16 -11.320 0.407 1.211 126 HG2 LYS 16 HG2 LYS 16 -10.723 -1.143 2.950 127 HG3 LYS 16 HG1 LYS 16 -9.277 -0.284 2.418 128 HD2 LYS 16 HD2 LYS 16 -9.400 1.180 4.349 129 HD3 LYS 16 HD1 LYS 16 -10.904 0.416 4.863 130 HE2 LYS 16 HE2 LYS 16 -8.249 -0.990 4.603 131 HE3 LYS 16 HE1 LYS 16 -8.930 -0.389 6.114 132 HZ1 LYS 16 HZ1 LYS 16 -10.779 -1.889 5.868 133 HZ2 LYS 16 HZ2 LYS 16 -9.334 -2.764 5.780 134 HZ3 LYS 16 HZ3 LYS 16 -10.204 -2.427 4.372 135 H LEU 17 HN LEU 17 -10.208 2.339 -0.499 136 HA LEU 17 HA LEU 17 -7.606 1.299 -0.835 137 HB2 LEU 17 HB2 LEU 17 -9.544 2.734 -2.575 138 HB3 LEU 17 HB1 LEU 17 -7.872 2.668 -3.098 139 HG LEU 17 HG LEU 17 -9.140 0.901 -4.153 140 HD11 LEU 17 HD11 LEU 17 -7.302 -0.184 -2.027 141 HD12 LEU 17 HD12 LEU 17 -6.830 0.410 -3.620 142 HD13 LEU 17 HD13 LEU 17 -7.818 -1.042 -3.479 143 HD21 LEU 17 HD21 LEU 17 -9.777 -0.089 -1.379 144 HD22 LEU 17 HD22 LEU 17 -10.204 -0.878 -2.895 145 HD23 LEU 17 HD23 LEU 17 -10.915 0.680 -2.483 146 H ALA 18 HN ALA 18 -8.788 4.464 -0.090 147 HA ALA 18 HA ALA 18 -6.604 6.018 -0.882 148 HB1 ALA 18 HB1 ALA 18 -8.415 6.431 1.487 149 HB2 ALA 18 HB2 ALA 18 -8.742 6.961 -0.163 150 HB3 ALA 18 HB3 ALA 18 -7.392 7.654 0.734 151 H ALA 19 HN ALA 19 -7.250 4.260 2.109 152 HA ALA 19 HA ALA 19 -4.940 4.949 3.514 153 HB1 ALA 19 HB1 ALA 19 -6.888 3.802 4.491 154 HB2 ALA 19 HB2 ALA 19 -5.366 2.995 4.864 155 HB3 ALA 19 HB3 ALA 19 -6.432 2.336 3.622 156 H TYR 20 HN TYR 20 -5.591 2.303 1.262 157 HA TYR 20 HA TYR 20 -3.094 1.046 1.440 158 HB2 TYR 20 HB2 TYR 20 -4.861 -0.151 0.374 159 HB3 TYR 20 HB1 TYR 20 -5.136 1.151 -0.777 160 HD1 TYR 20 HD1 TYR 20 -2.470 -1.230 0.275 161 HD2 TYR 20 HD2 TYR 20 -4.227 0.979 -2.895 162 HE1 TYR 20 HE1 TYR 20 -0.949 -2.328 -1.323 163 HE2 TYR 20 HE2 TYR 20 -2.719 -0.108 -4.506 164 HH TYR 20 HH TYR 20 -0.599 -1.258 -4.562 165 H GLU 21 HN GLU 21 -4.289 3.519 -0.808 166 HA GLU 21 HA GLU 21 -1.923 3.733 -2.305 167 HB2 GLU 21 HB2 GLU 21 -4.136 5.725 -1.811 168 HB3 GLU 21 HB1 GLU 21 -2.818 6.013 -2.934 169 HG2 GLU 21 HG2 GLU 21 -3.510 3.974 -4.183 170 HG3 GLU 21 HG1 GLU 21 -4.900 3.842 -3.102 171 H LYS 22 HN LYS 22 -2.907 5.190 0.718 172 HA LYS 22 HA LYS 22 -0.884 7.164 0.844 173 HB2 LYS 22 HB2 LYS 22 -2.942 7.168 2.234 174 HB3 LYS 22 HB1 LYS 22 -2.319 5.786 3.121 175 HG2 LYS 22 HG2 LYS 22 -1.988 7.814 4.384 176 HG3 LYS 22 HG1 LYS 22 -0.432 7.146 3.893 177 HD2 LYS 22 HD2 LYS 22 -0.224 8.765 2.131 178 HD3 LYS 22 HD1 LYS 22 -1.862 9.352 2.412 179 HE2 LYS 22 HE2 LYS 22 -0.166 10.856 3.352 180 HE3 LYS 22 HE1 LYS 22 -1.216 10.187 4.598 181 HZ1 LYS 22 HZ1 LYS 22 1.097 10.165 5.282 182 HZ2 LYS 22 HZ2 LYS 22 1.516 9.228 3.941 183 HZ3 LYS 22 HZ3 LYS 22 0.514 8.586 5.138 184 H GLU 23 HN GLU 23 -1.125 3.867 2.123 185 HA GLU 23 HA GLU 23 1.522 3.875 3.201 186 HB2 GLU 23 HB2 GLU 23 -0.373 1.601 2.570 187 HB3 GLU 23 HB1 GLU 23 1.168 1.400 3.400 188 HG2 GLU 23 HG2 GLU 23 0.332 2.952 5.166 189 HG3 GLU 23 HG1 GLU 23 -1.243 2.926 4.362 190 H LEU 24 HN LEU 24 0.073 3.027 0.161 191 HA LEU 24 HA LEU 24 2.201 1.565 -0.963 192 HB2 LEU 24 HB2 LEU 24 -0.136 1.688 -1.855 193 HB3 LEU 24 HB1 LEU 24 0.212 3.313 -2.415 194 HG LEU 24 HG LEU 24 1.988 2.414 -3.881 195 HD11 LEU 24 HD11 LEU 24 2.154 0.027 -4.266 196 HD12 LEU 24 HD12 LEU 24 0.942 -0.278 -3.021 197 HD13 LEU 24 HD13 LEU 24 2.506 0.405 -2.580 198 HD21 LEU 24 HD21 LEU 24 0.488 1.412 -5.520 199 HD22 LEU 24 HD22 LEU 24 -0.266 2.800 -4.733 200 HD23 LEU 24 HD23 LEU 24 -0.727 1.162 -4.267 201 H ALA 25 HN ALA 25 1.411 5.011 -1.006 202 HA ALA 25 HA ALA 25 3.486 5.874 -2.664 203 HB1 ALA 25 HB1 ALA 25 1.603 7.283 -2.007 204 HB2 ALA 25 HB2 ALA 25 3.142 8.067 -1.653 205 HB3 ALA 25 HB3 ALA 25 2.208 7.323 -0.352 206 H ALA 26 HN ALA 26 3.345 5.410 0.829 207 HA ALA 26 HA ALA 26 5.966 6.296 1.396 208 HB1 ALA 26 HB1 ALA 26 4.252 6.132 3.116 209 HB2 ALA 26 HB2 ALA 26 5.662 5.168 3.548 210 HB3 ALA 26 HB3 ALA 26 4.213 4.381 2.927 211 H TYR 27 HN TYR 27 4.569 3.131 0.722 212 HA TYR 27 HA TYR 27 6.891 1.610 1.096 213 HB2 TYR 27 HB2 TYR 27 4.868 0.404 0.993 214 HB3 TYR 27 HB1 TYR 27 4.398 1.163 -0.530 215 HD1 TYR 27 HD1 TYR 27 6.868 -1.164 0.965 216 HD2 TYR 27 HD2 TYR 27 4.916 0.159 -2.563 217 HE1 TYR 27 HE1 TYR 27 7.874 -3.035 -0.283 218 HE2 TYR 27 HE2 TYR 27 5.902 -1.707 -3.824 219 HH TYR 27 HH TYR 27 7.551 -4.307 -2.248 220 H GLU 28 HN GLU 28 5.534 3.090 -1.840 221 HA GLU 28 HA GLU 28 7.496 2.115 -3.594 222 HB2 GLU 28 HB2 GLU 28 5.769 4.587 -3.768 223 HB3 GLU 28 HB1 GLU 28 6.821 4.049 -5.067 224 HG2 GLU 28 HG2 GLU 28 5.578 1.884 -5.085 225 HG3 GLU 28 HG1 GLU 28 4.440 2.589 -3.932 226 H LYS 29 HN LYS 29 7.470 4.847 -1.430 227 HA LYS 29 HA LYS 29 9.770 6.149 -2.435 228 HB2 LYS 29 HB2 LYS 29 8.115 7.140 -0.828 229 HB3 LYS 29 HB1 LYS 29 8.781 6.100 0.423 230 HG2 LYS 29 HG2 LYS 29 9.697 8.344 0.590 231 HG3 LYS 29 HG1 LYS 29 10.957 7.181 0.178 232 HD2 LYS 29 HD2 LYS 29 10.891 7.865 -2.142 233 HD3 LYS 29 HD1 LYS 29 9.524 8.935 -1.823 234 HE2 LYS 29 HE2 LYS 29 11.640 10.163 -1.974 235 HE3 LYS 29 HE1 LYS 29 10.900 10.311 -0.381 236 HZ1 LYS 29 HZ1 LYS 29 12.430 8.667 0.462 237 HZ2 LYS 29 HZ2 LYS 29 13.294 9.923 -0.266 238 HZ3 LYS 29 HZ3 LYS 29 13.108 8.450 -1.071 239 H GLU 30 HN GLU 30 9.307 3.803 0.197 240 HA GLU 30 HA GLU 30 12.038 3.466 0.809 241 HB2 GLU 30 HB2 GLU 30 9.723 1.549 1.173 242 HB3 GLU 30 HB1 GLU 30 11.310 1.350 1.892 243 HG2 GLU 30 HG2 GLU 30 11.025 3.306 3.237 244 HG3 GLU 30 HG1 GLU 30 9.524 3.712 2.404 245 H LEU 31 HN LEU 31 9.904 1.943 -1.506 246 HA LEU 31 HA LEU 31 11.597 -0.159 -2.322 247 HB2 LEU 31 HB2 LEU 31 9.144 0.040 -2.824 248 HB3 LEU 31 HB1 LEU 31 9.539 1.278 -4.004 249 HG LEU 31 HG LEU 31 10.892 -0.394 -5.247 250 HD11 LEU 31 HD11 LEU 31 11.412 -1.889 -3.407 251 HD12 LEU 31 HD12 LEU 31 10.594 -2.766 -4.702 252 HD13 LEU 31 HD13 LEU 31 9.707 -2.311 -3.245 253 HD21 LEU 31 HD21 LEU 31 8.593 0.097 -5.884 254 HD22 LEU 31 HD22 LEU 31 8.009 -1.129 -4.760 255 HD23 LEU 31 HD23 LEU 31 8.973 -1.604 -6.159 256 H ALA 32 HN ALA 32 11.236 3.163 -3.443 257 HA ALA 32 HA ALA 32 12.976 3.015 -5.642 258 HB1 ALA 32 HB1 ALA 32 12.352 5.387 -3.897 259 HB2 ALA 32 HB2 ALA 32 11.405 4.851 -5.283 260 HB3 ALA 32 HB3 ALA 32 13.049 5.441 -5.516 261 H ALA 33 HN ALA 33 13.532 3.566 -2.225 262 HA ALA 33 HA ALA 33 16.316 4.174 -2.520 263 HB1 ALA 33 HB1 ALA 33 14.747 3.377 -0.078 264 HB2 ALA 33 HB2 ALA 33 15.004 5.025 -0.646 265 HB3 ALA 33 HB3 ALA 33 16.371 4.062 -0.086 266 H TYR 34 HN TYR 34 14.418 1.309 -2.238 267 HA TYR 34 HA TYR 34 16.609 -0.370 -1.379 268 HB2 TYR 34 HB2 TYR 34 14.215 -0.761 -0.704 269 HB3 TYR 34 HB1 TYR 34 13.870 -1.184 -2.377 270 HD1 TYR 34 HD1 TYR 34 16.009 -2.148 0.505 271 HD2 TYR 34 HD2 TYR 34 14.128 -3.383 -3.100 272 HE1 TYR 34 HE1 TYR 34 16.642 -4.479 0.981 273 HE2 TYR 34 HE2 TYR 34 14.758 -5.715 -2.639 274 HH TYR 34 HH TYR 34 16.064 -6.698 0.414 275 HN1 NH2 35 HN1 NH2 35 18.124 -0.200 -3.004 276 HN2 NH2 35 HN2 NH2 35 17.897 -0.861 -4.582 Start of MODEL 9 1 H1 ACE 0 HA1 ACE 0 15.794 -3.353 2.512 2 H2 ACE 0 HA2 ACE 0 15.957 -2.139 3.775 3 H3 ACE 0 HA3 ACE 0 14.537 -2.101 2.732 4 HA PRO 1 HA PRO 1 13.413 -4.606 1.748 5 HB2 PRO 1 HB2 PRO 1 12.110 -6.852 3.214 6 HB3 PRO 1 HB1 PRO 1 12.781 -6.829 1.575 7 HG2 PRO 1 HG2 PRO 1 14.038 -8.074 3.545 8 HG3 PRO 1 HG1 PRO 1 14.927 -7.185 2.291 9 HD2 PRO 1 HD2 PRO 1 14.383 -6.407 5.120 10 HD3 PRO 1 HD1 PRO 1 15.813 -6.088 4.117 11 HA PRO 2 HA PRO 2 9.996 -2.384 3.643 12 HB2 PRO 2 HB2 PRO 2 9.011 -1.347 1.329 13 HB3 PRO 2 HB1 PRO 2 10.438 -0.684 2.147 14 HG2 PRO 2 HG2 PRO 2 10.273 -2.421 -0.248 15 HG3 PRO 2 HG1 PRO 2 11.402 -1.105 0.124 16 HD2 PRO 2 HD2 PRO 2 11.996 -3.784 0.367 17 HD3 PRO 2 HD1 PRO 2 12.835 -2.486 1.240 18 H LYS 3 HN LYS 3 7.931 -2.966 4.035 19 HA LYS 3 HA LYS 3 7.018 -5.415 2.782 20 HB2 LYS 3 HB2 LYS 3 6.936 -5.166 5.235 21 HB3 LYS 3 HB1 LYS 3 5.831 -3.814 5.056 22 HG2 LYS 3 HG2 LYS 3 4.580 -5.760 5.659 23 HG3 LYS 3 HG1 LYS 3 4.201 -5.341 3.988 24 HD2 LYS 3 HD2 LYS 3 5.727 -7.071 3.199 25 HD3 LYS 3 HD1 LYS 3 6.152 -7.471 4.864 26 HE2 LYS 3 HE2 LYS 3 3.424 -7.730 3.605 27 HE3 LYS 3 HE1 LYS 3 4.527 -9.053 3.975 28 HZ1 LYS 3 HZ1 LYS 3 4.343 -8.496 6.325 29 HZ2 LYS 3 HZ2 LYS 3 2.824 -8.838 5.664 30 HZ3 LYS 3 HZ3 LYS 3 3.271 -7.238 5.963 31 H LYS 4 HN LYS 4 5.571 -5.502 1.216 32 HA LYS 4 HA LYS 4 4.233 -3.151 0.272 33 HB2 LYS 4 HB2 LYS 4 4.941 -4.870 -1.317 34 HB3 LYS 4 HB1 LYS 4 3.948 -6.071 -0.496 35 HG2 LYS 4 HG2 LYS 4 1.929 -4.833 -1.151 36 HG3 LYS 4 HG1 LYS 4 2.939 -3.663 -2.007 37 HD2 LYS 4 HD2 LYS 4 3.650 -5.278 -3.576 38 HD3 LYS 4 HD1 LYS 4 3.027 -6.611 -2.603 39 HE2 LYS 4 HE2 LYS 4 1.561 -6.250 -4.478 40 HE3 LYS 4 HE1 LYS 4 0.731 -5.773 -2.999 41 HZ1 LYS 4 HZ1 LYS 4 0.401 -4.202 -4.823 42 HZ2 LYS 4 HZ2 LYS 4 2.065 -3.904 -4.881 43 HZ3 LYS 4 HZ3 LYS 4 1.177 -3.474 -3.507 44 HA PRO 5 HA PRO 5 0.860 -3.581 3.145 45 HB2 PRO 5 HB2 PRO 5 -0.624 -1.724 1.439 46 HB3 PRO 5 HB1 PRO 5 -0.049 -1.500 3.100 47 HG2 PRO 5 HG2 PRO 5 0.997 -0.184 0.997 48 HG3 PRO 5 HG1 PRO 5 1.932 -0.604 2.445 49 HD2 PRO 5 HD2 PRO 5 1.934 -1.891 -0.242 50 HD3 PRO 5 HD1 PRO 5 3.275 -1.642 0.896 51 H LYS 6 HN LYS 6 -1.167 -4.525 3.220 52 HA LYS 6 HA LYS 6 -1.789 -6.352 1.139 53 HB2 LYS 6 HB2 LYS 6 -3.458 -5.477 3.505 54 HB3 LYS 6 HB1 LYS 6 -3.757 -6.897 2.512 55 HG2 LYS 6 HG2 LYS 6 -1.702 -7.906 3.260 56 HG3 LYS 6 HG1 LYS 6 -1.277 -6.449 4.157 57 HD2 LYS 6 HD2 LYS 6 -2.151 -8.082 5.692 58 HD3 LYS 6 HD1 LYS 6 -3.311 -6.761 5.538 59 HE2 LYS 6 HE2 LYS 6 -4.593 -8.119 3.922 60 HE3 LYS 6 HE1 LYS 6 -3.455 -9.444 4.166 61 HZ1 LYS 6 HZ1 LYS 6 -4.080 -9.439 6.530 62 HZ2 LYS 6 HZ2 LYS 6 -5.386 -9.787 5.515 63 HZ3 LYS 6 HZ3 LYS 6 -5.246 -8.254 6.210 64 H LYS 7 HN LYS 7 -2.620 -5.733 -0.750 65 HA LYS 7 HA LYS 7 -4.030 -3.262 -1.037 66 HB2 LYS 7 HB2 LYS 7 -2.592 -4.093 -2.850 67 HB3 LYS 7 HB1 LYS 7 -3.624 -5.508 -3.027 68 HG2 LYS 7 HG2 LYS 7 -5.509 -4.006 -3.611 69 HG3 LYS 7 HG1 LYS 7 -4.385 -2.641 -3.563 70 HD2 LYS 7 HD2 LYS 7 -3.120 -3.528 -5.385 71 HD3 LYS 7 HD1 LYS 7 -4.011 -5.053 -5.336 72 HE2 LYS 7 HE2 LYS 7 -5.150 -2.344 -6.047 73 HE3 LYS 7 HE1 LYS 7 -4.789 -3.647 -7.177 74 HZ1 LYS 7 HZ1 LYS 7 -7.134 -3.587 -6.628 75 HZ2 LYS 7 HZ2 LYS 7 -6.790 -3.764 -4.982 76 HZ3 LYS 7 HZ3 LYS 7 -6.439 -5.021 -6.060 77 HA PRO 8 HA PRO 8 -8.105 -5.010 -0.231 78 HB2 PRO 8 HB2 PRO 8 -8.984 -2.310 -0.989 79 HB3 PRO 8 HB1 PRO 8 -9.205 -3.166 0.544 80 HG2 PRO 8 HG2 PRO 8 -7.567 -1.068 0.309 81 HG3 PRO 8 HG1 PRO 8 -7.247 -2.417 1.416 82 HD2 PRO 8 HD2 PRO 8 -6.027 -1.828 -1.241 83 HD3 PRO 8 HD1 PRO 8 -5.277 -2.468 0.242 84 H GLY 9 HN GLY 9 -9.824 -5.616 -1.594 85 HA2 GLY 9 HA2 GLY 9 -9.578 -4.741 -4.392 86 HA3 GLY 9 HA1 GLY 9 -9.654 -6.449 -4.004 87 H ASP 10 HN ASP 10 -11.619 -7.370 -3.432 88 HA ASP 10 HA ASP 10 -13.827 -5.972 -4.669 89 HB2 ASP 10 HB2 ASP 10 -13.397 -8.317 -5.234 90 HB3 ASP 10 HB1 ASP 10 -13.677 -8.780 -3.560 91 H ASN 11 HN ASN 11 -12.972 -7.090 -1.460 92 HA ASN 11 HA ASN 11 -15.533 -6.035 -0.470 93 HB2 ASN 11 HB2 ASN 11 -13.709 -8.116 0.743 94 HB3 ASN 11 HB1 ASN 11 -15.083 -7.406 1.583 95 HD21 ASN 11 HD21 ASN 11 -16.830 -7.242 -0.628 96 HD22 ASN 11 HD22 ASN 11 -17.299 -8.848 -1.053 97 H ALA 12 HN ALA 12 -14.406 -3.944 -0.770 98 HA ALA 12 HA ALA 12 -13.494 -3.011 1.775 99 HB1 ALA 12 HB1 ALA 12 -11.361 -2.099 1.013 100 HB2 ALA 12 HB2 ALA 12 -11.585 -2.878 -0.553 101 HB3 ALA 12 HB3 ALA 12 -11.386 -3.858 0.899 102 H THR 13 HN THR 13 -13.529 -0.748 1.937 103 HA THR 13 HA THR 13 -15.283 0.522 0.032 104 HB THR 13 HB THR 13 -15.136 2.451 1.626 105 HG1 THR 13 HG1 THR 13 -14.100 1.016 3.679 106 HG21 THR 13 HG21 THR 13 -16.452 1.387 3.367 107 HG22 THR 13 HG22 THR 13 -15.863 -0.199 2.869 108 HG23 THR 13 HG23 THR 13 -16.892 0.737 1.788 109 HA PRO 14 HA PRO 14 -12.306 2.777 -2.404 110 HB2 PRO 14 HB2 PRO 14 -13.974 5.172 -1.753 111 HB3 PRO 14 HB1 PRO 14 -13.425 4.578 -3.335 112 HG2 PRO 14 HG2 PRO 14 -15.919 4.228 -2.619 113 HG3 PRO 14 HG1 PRO 14 -15.026 2.918 -3.422 114 HD2 PRO 14 HD2 PRO 14 -15.726 3.209 -0.528 115 HD3 PRO 14 HD1 PRO 14 -15.718 1.754 -1.542 116 H GLU 15 HN GLU 15 -13.355 4.118 0.674 117 HA GLU 15 HA GLU 15 -11.254 5.941 1.077 118 HB2 GLU 15 HB2 GLU 15 -13.316 5.981 2.389 119 HB3 GLU 15 HB1 GLU 15 -12.923 4.418 3.084 120 HG2 GLU 15 HG2 GLU 15 -10.957 5.409 4.158 121 HG3 GLU 15 HG1 GLU 15 -11.404 6.976 3.491 122 H LYS 16 HN LYS 16 -11.567 2.500 1.717 123 HA LYS 16 HA LYS 16 -9.166 2.263 3.215 124 HB2 LYS 16 HB2 LYS 16 -10.948 0.619 3.432 125 HB3 LYS 16 HB1 LYS 16 -10.807 0.202 1.729 126 HG2 LYS 16 HG2 LYS 16 -9.775 -1.474 3.176 127 HG3 LYS 16 HG1 LYS 16 -8.598 -0.717 2.105 128 HD2 LYS 16 HD2 LYS 16 -7.840 0.714 3.931 129 HD3 LYS 16 HD1 LYS 16 -9.043 -0.004 5.005 130 HE2 LYS 16 HE2 LYS 16 -7.970 -2.156 4.846 131 HE3 LYS 16 HE1 LYS 16 -6.845 -1.547 3.634 132 HZ1 LYS 16 HZ1 LYS 16 -5.892 -0.083 5.273 133 HZ2 LYS 16 HZ2 LYS 16 -5.857 -1.671 5.850 134 HZ3 LYS 16 HZ3 LYS 16 -7.010 -0.587 6.435 135 H LEU 17 HN LEU 17 -10.013 2.020 -0.180 136 HA LEU 17 HA LEU 17 -7.480 1.150 -1.086 137 HB2 LEU 17 HB2 LEU 17 -9.810 2.477 -2.404 138 HB3 LEU 17 HB1 LEU 17 -8.279 2.381 -3.257 139 HG LEU 17 HG LEU 17 -9.632 0.564 -3.987 140 HD11 LEU 17 HD11 LEU 17 -8.261 -1.341 -3.425 141 HD12 LEU 17 HD12 LEU 17 -7.634 -0.506 -2.005 142 HD13 LEU 17 HD13 LEU 17 -7.248 0.092 -3.619 143 HD21 LEU 17 HD21 LEU 17 -11.208 0.499 -2.123 144 HD22 LEU 17 HD22 LEU 17 -9.962 -0.211 -1.094 145 HD23 LEU 17 HD23 LEU 17 -10.570 -1.103 -2.488 146 H ALA 18 HN ALA 18 -8.878 4.353 -0.572 147 HA ALA 18 HA ALA 18 -6.735 5.856 -1.583 148 HB1 ALA 18 HB1 ALA 18 -8.951 6.790 -1.066 149 HB2 ALA 18 HB2 ALA 18 -7.650 7.700 -0.300 150 HB3 ALA 18 HB3 ALA 18 -8.621 6.578 0.653 151 H ALA 19 HN ALA 19 -7.410 4.520 1.597 152 HA ALA 19 HA ALA 19 -5.162 5.467 2.957 153 HB1 ALA 19 HB1 ALA 19 -6.594 2.849 3.346 154 HB2 ALA 19 HB2 ALA 19 -7.083 4.391 4.042 155 HB3 ALA 19 HB3 ALA 19 -5.551 3.655 4.517 156 H TYR 20 HN TYR 20 -5.660 2.498 1.079 157 HA TYR 20 HA TYR 20 -3.107 1.415 1.429 158 HB2 TYR 20 HB2 TYR 20 -4.818 0.025 0.490 159 HB3 TYR 20 HB1 TYR 20 -5.068 1.139 -0.848 160 HD1 TYR 20 HD1 TYR 20 -2.478 -1.077 0.649 161 HD2 TYR 20 HD2 TYR 20 -3.960 0.801 -2.862 162 HE1 TYR 20 HE1 TYR 20 -0.845 -2.334 -0.703 163 HE2 TYR 20 HE2 TYR 20 -2.333 -0.446 -4.225 164 HH TYR 20 HH TYR 20 -0.299 -1.615 -4.054 165 H GLU 21 HN GLU 21 -4.353 3.661 -1.000 166 HA GLU 21 HA GLU 21 -2.034 3.791 -2.572 167 HB2 GLU 21 HB2 GLU 21 -4.139 5.904 -2.083 168 HB3 GLU 21 HB1 GLU 21 -2.911 6.000 -3.334 169 HG2 GLU 21 HG2 GLU 21 -3.840 3.947 -4.353 170 HG3 GLU 21 HG1 GLU 21 -5.110 3.946 -3.126 171 H LYS 22 HN LYS 22 -2.889 5.382 0.430 172 HA LYS 22 HA LYS 22 -0.748 7.275 0.310 173 HB2 LYS 22 HB2 LYS 22 -2.825 7.662 1.613 174 HB3 LYS 22 HB1 LYS 22 -2.341 6.381 2.715 175 HG2 LYS 22 HG2 LYS 22 -1.843 8.579 3.634 176 HG3 LYS 22 HG1 LYS 22 -0.364 7.659 3.351 177 HD2 LYS 22 HD2 LYS 22 -0.013 8.880 1.253 178 HD3 LYS 22 HD1 LYS 22 -1.489 9.801 1.543 179 HE2 LYS 22 HE2 LYS 22 -0.515 10.733 3.576 180 HE3 LYS 22 HE1 LYS 22 0.952 9.791 3.315 181 HZ1 LYS 22 HZ1 LYS 22 -0.095 11.906 1.517 182 HZ2 LYS 22 HZ2 LYS 22 1.298 10.992 1.241 183 HZ3 LYS 22 HZ3 LYS 22 1.232 12.055 2.552 184 H GLU 23 HN GLU 23 -1.271 4.145 1.854 185 HA GLU 23 HA GLU 23 1.292 4.051 3.098 186 HB2 GLU 23 HB2 GLU 23 -0.614 1.817 2.363 187 HB3 GLU 23 HB1 GLU 23 0.812 1.626 3.374 188 HG2 GLU 23 HG2 GLU 23 -0.170 3.254 4.973 189 HG3 GLU 23 HG1 GLU 23 -1.637 3.270 3.985 190 H LEU 24 HN LEU 24 -0.009 3.163 0.005 191 HA LEU 24 HA LEU 24 2.165 1.688 -1.006 192 HB2 LEU 24 HB2 LEU 24 -0.136 1.832 -2.002 193 HB3 LEU 24 HB1 LEU 24 0.265 3.444 -2.561 194 HG LEU 24 HG LEU 24 2.102 2.494 -3.924 195 HD11 LEU 24 HD11 LEU 24 2.493 0.479 -2.578 196 HD12 LEU 24 HD12 LEU 24 2.232 0.102 -4.279 197 HD13 LEU 24 HD13 LEU 24 0.940 -0.166 -3.110 198 HD21 LEU 24 HD21 LEU 24 -0.609 1.286 -4.447 199 HD22 LEU 24 HD22 LEU 24 0.673 1.527 -5.634 200 HD23 LEU 24 HD23 LEU 24 -0.107 2.919 -4.884 201 H ALA 25 HN ALA 25 1.413 5.128 -0.984 202 HA ALA 25 HA ALA 25 3.533 6.035 -2.559 203 HB1 ALA 25 HB1 ALA 25 3.166 8.196 -1.486 204 HB2 ALA 25 HB2 ALA 25 2.197 7.411 -0.237 205 HB3 ALA 25 HB3 ALA 25 1.635 7.427 -1.908 206 H ALA 26 HN ALA 26 3.332 5.334 0.891 207 HA ALA 26 HA ALA 26 5.964 6.183 1.526 208 HB1 ALA 26 HB1 ALA 26 4.259 5.967 3.245 209 HB2 ALA 26 HB2 ALA 26 5.641 4.939 3.616 210 HB3 ALA 26 HB3 ALA 26 4.167 4.232 2.957 211 H TYR 27 HN TYR 27 4.504 3.086 0.705 212 HA TYR 27 HA TYR 27 6.787 1.494 1.037 213 HB2 TYR 27 HB2 TYR 27 4.709 0.371 0.896 214 HB3 TYR 27 HB1 TYR 27 4.295 1.166 -0.623 215 HD1 TYR 27 HD1 TYR 27 4.906 0.226 -2.683 216 HD2 TYR 27 HD2 TYR 27 6.539 -1.348 0.903 217 HE1 TYR 27 HE1 TYR 27 5.838 -1.664 -3.948 218 HE2 TYR 27 HE2 TYR 27 7.482 -3.246 -0.351 219 HH TYR 27 HH TYR 27 7.245 -4.417 -2.370 220 H GLU 28 HN GLU 28 5.485 3.119 -1.848 221 HA GLU 28 HA GLU 28 7.414 2.137 -3.638 222 HB2 GLU 28 HB2 GLU 28 5.761 4.664 -3.728 223 HB3 GLU 28 HB1 GLU 28 6.791 4.130 -5.047 224 HG2 GLU 28 HG2 GLU 28 5.480 2.024 -5.152 225 HG3 GLU 28 HG1 GLU 28 4.382 2.695 -3.940 226 H LYS 29 HN LYS 29 7.450 4.832 -1.421 227 HA LYS 29 HA LYS 29 9.761 6.115 -2.421 228 HB2 LYS 29 HB2 LYS 29 8.165 7.147 -0.819 229 HB3 LYS 29 HB1 LYS 29 8.735 6.040 0.423 230 HG2 LYS 29 HG2 LYS 29 10.940 7.012 0.346 231 HG3 LYS 29 HG1 LYS 29 10.470 8.056 -0.996 232 HD2 LYS 29 HD2 LYS 29 9.386 8.135 1.823 233 HD3 LYS 29 HD1 LYS 29 10.453 9.318 1.069 234 HE2 LYS 29 HE2 LYS 29 7.605 8.697 0.302 235 HE3 LYS 29 HE1 LYS 29 8.195 10.161 1.079 236 HZ1 LYS 29 HZ1 LYS 29 7.809 10.455 -1.300 237 HZ2 LYS 29 HZ2 LYS 29 8.957 9.265 -1.650 238 HZ3 LYS 29 HZ3 LYS 29 9.432 10.704 -0.899 239 H GLU 30 HN GLU 30 9.273 3.744 0.162 240 HA GLU 30 HA GLU 30 12.004 3.354 0.768 241 HB2 GLU 30 HB2 GLU 30 9.677 1.452 1.120 242 HB3 GLU 30 HB1 GLU 30 11.240 1.322 1.908 243 HG2 GLU 30 HG2 GLU 30 9.390 3.660 2.253 244 HG3 GLU 30 HG1 GLU 30 9.426 2.263 3.325 245 H LEU 31 HN LEU 31 9.814 1.915 -1.550 246 HA LEU 31 HA LEU 31 11.414 -0.268 -2.339 247 HB2 LEU 31 HB2 LEU 31 8.994 -0.028 -2.846 248 HB3 LEU 31 HB1 LEU 31 9.377 1.267 -3.964 249 HG LEU 31 HG LEU 31 10.686 -0.345 -5.323 250 HD11 LEU 31 HD11 LEU 31 10.406 -2.733 -4.909 251 HD12 LEU 31 HD12 LEU 31 9.517 -2.374 -3.428 252 HD13 LEU 31 HD13 LEU 31 11.221 -1.939 -3.561 253 HD21 LEU 31 HD21 LEU 31 7.809 -1.085 -4.818 254 HD22 LEU 31 HD22 LEU 31 8.740 -1.494 -6.259 255 HD23 LEU 31 HD23 LEU 31 8.380 0.193 -5.891 256 H ALA 32 HN ALA 32 11.163 3.048 -3.513 257 HA ALA 32 HA ALA 32 12.857 2.835 -5.719 258 HB1 ALA 32 HB1 ALA 32 13.051 5.242 -5.601 259 HB2 ALA 32 HB2 ALA 32 12.444 5.230 -3.945 260 HB3 ALA 32 HB3 ALA 32 11.390 4.749 -5.273 261 H ALA 33 HN ALA 33 13.549 3.416 -2.316 262 HA ALA 33 HA ALA 33 16.329 3.905 -2.691 263 HB1 ALA 33 HB1 ALA 33 15.134 4.748 -0.749 264 HB2 ALA 33 HB2 ALA 33 16.468 3.704 -0.257 265 HB3 ALA 33 HB3 ALA 33 14.811 3.099 -0.219 266 H TYR 34 HN TYR 34 14.362 1.072 -2.110 267 HA TYR 34 HA TYR 34 16.488 -0.700 -1.450 268 HB2 TYR 34 HB2 TYR 34 14.127 -1.154 -0.864 269 HB3 TYR 34 HB1 TYR 34 13.745 -1.321 -2.576 270 HD1 TYR 34 HD1 TYR 34 13.976 -3.389 -3.649 271 HD2 TYR 34 HD2 TYR 34 15.811 -2.784 0.137 272 HE1 TYR 34 HE1 TYR 34 14.537 -5.781 -3.546 273 HE2 TYR 34 HE2 TYR 34 16.377 -5.177 0.251 274 HH TYR 34 HH TYR 34 15.676 -7.284 -0.683 275 HN1 NH2 35 HN1 NH2 35 14.766 0.029 -4.439 276 HN2 NH2 35 HN2 NH2 35 15.898 -0.737 -5.499 Start of MODEL 10 1 H1 ACE 0 HA1 ACE 0 15.700 -2.207 1.787 2 H2 ACE 0 HA2 ACE 0 16.005 -0.956 2.987 3 H3 ACE 0 HA3 ACE 0 14.385 -1.119 2.319 4 HA PRO 1 HA PRO 1 13.758 -3.980 1.501 5 HB2 PRO 1 HB2 PRO 1 12.894 -6.389 2.608 6 HB3 PRO 1 HB1 PRO 1 14.294 -6.210 1.536 7 HG2 PRO 1 HG2 PRO 1 14.197 -6.425 4.493 8 HG3 PRO 1 HG1 PRO 1 15.382 -7.078 3.343 9 HD2 PRO 1 HD2 PRO 1 15.925 -4.899 4.823 10 HD3 PRO 1 HD1 PRO 1 16.518 -5.065 3.157 11 HA PRO 2 HA PRO 2 10.220 -2.554 3.908 12 HB2 PRO 2 HB2 PRO 2 9.015 -1.229 1.869 13 HB3 PRO 2 HB1 PRO 2 10.390 -0.557 2.767 14 HG2 PRO 2 HG2 PRO 2 10.288 -1.679 0.050 15 HG3 PRO 2 HG1 PRO 2 11.384 -0.473 0.744 16 HD2 PRO 2 HD2 PRO 2 11.934 -3.211 0.311 17 HD3 PRO 2 HD1 PRO 2 12.936 -2.048 1.202 18 H LYS 3 HN LYS 3 8.157 -3.316 4.124 19 HA LYS 3 HA LYS 3 7.501 -5.603 2.455 20 HB2 LYS 3 HB2 LYS 3 7.370 -5.861 4.882 21 HB3 LYS 3 HB1 LYS 3 6.205 -4.548 4.974 22 HG2 LYS 3 HG2 LYS 3 4.643 -5.885 3.612 23 HG3 LYS 3 HG1 LYS 3 5.803 -7.214 3.644 24 HD2 LYS 3 HD2 LYS 3 5.641 -7.336 6.058 25 HD3 LYS 3 HD1 LYS 3 4.556 -5.944 6.078 26 HE2 LYS 3 HE2 LYS 3 4.008 -8.604 4.774 27 HE3 LYS 3 HE1 LYS 3 3.320 -8.035 6.294 28 HZ1 LYS 3 HZ1 LYS 3 1.793 -7.740 4.442 29 HZ2 LYS 3 HZ2 LYS 3 2.915 -6.758 3.644 30 HZ3 LYS 3 HZ3 LYS 3 2.233 -6.248 5.104 31 H LYS 4 HN LYS 4 5.809 -5.750 1.111 32 HA LYS 4 HA LYS 4 4.452 -3.336 0.328 33 HB2 LYS 4 HB2 LYS 4 5.103 -4.899 -1.406 34 HB3 LYS 4 HB1 LYS 4 4.230 -6.208 -0.611 35 HG2 LYS 4 HG2 LYS 4 2.111 -4.974 -1.033 36 HG3 LYS 4 HG1 LYS 4 3.038 -3.791 -1.960 37 HD2 LYS 4 HD2 LYS 4 3.643 -5.397 -3.586 38 HD3 LYS 4 HD1 LYS 4 3.098 -6.734 -2.575 39 HE2 LYS 4 HE2 LYS 4 1.498 -6.336 -4.354 40 HE3 LYS 4 HE1 LYS 4 0.781 -5.936 -2.795 41 HZ1 LYS 4 HZ1 LYS 4 0.286 -4.290 -4.518 42 HZ2 LYS 4 HZ2 LYS 4 1.933 -3.958 -4.682 43 HZ3 LYS 4 HZ3 LYS 4 1.143 -3.614 -3.230 44 HA PRO 5 HA PRO 5 0.975 -4.094 3.065 45 HB2 PRO 5 HB2 PRO 5 -0.416 -1.975 1.635 46 HB3 PRO 5 HB1 PRO 5 0.192 -1.975 3.299 47 HG2 PRO 5 HG2 PRO 5 1.236 -0.444 1.322 48 HG3 PRO 5 HG1 PRO 5 2.159 -1.012 2.727 49 HD2 PRO 5 HD2 PRO 5 2.155 -2.040 -0.071 50 HD3 PRO 5 HD1 PRO 5 3.500 -1.896 1.084 51 H LYS 6 HN LYS 6 -1.094 -4.961 2.867 52 HA LYS 6 HA LYS 6 -1.514 -6.392 0.413 53 HB2 LYS 6 HB2 LYS 6 -3.137 -6.291 2.959 54 HB3 LYS 6 HB1 LYS 6 -3.406 -7.419 1.636 55 HG2 LYS 6 HG2 LYS 6 -1.234 -8.411 1.998 56 HG3 LYS 6 HG1 LYS 6 -0.878 -7.230 3.258 57 HD2 LYS 6 HD2 LYS 6 -2.748 -8.088 4.583 58 HD3 LYS 6 HD1 LYS 6 -3.092 -9.278 3.325 59 HE2 LYS 6 HE2 LYS 6 -0.860 -10.245 3.650 60 HE3 LYS 6 HE1 LYS 6 -0.544 -9.068 4.923 61 HZ1 LYS 6 HZ1 LYS 6 -2.328 -10.004 6.217 62 HZ2 LYS 6 HZ2 LYS 6 -1.237 -11.224 5.797 63 HZ3 LYS 6 HZ3 LYS 6 -2.710 -11.094 4.983 64 H LYS 7 HN LYS 7 -2.858 -5.907 -1.181 65 HA LYS 7 HA LYS 7 -4.331 -3.469 -1.220 66 HB2 LYS 7 HB2 LYS 7 -3.369 -4.574 -3.265 67 HB3 LYS 7 HB1 LYS 7 -4.572 -5.843 -3.089 68 HG2 LYS 7 HG2 LYS 7 -6.337 -4.051 -3.280 69 HG3 LYS 7 HG1 LYS 7 -5.033 -2.943 -3.736 70 HD2 LYS 7 HD2 LYS 7 -6.054 -3.780 -5.743 71 HD3 LYS 7 HD1 LYS 7 -4.448 -4.494 -5.597 72 HE2 LYS 7 HE2 LYS 7 -6.086 -6.158 -6.307 73 HE3 LYS 7 HE1 LYS 7 -5.439 -6.555 -4.718 74 HZ1 LYS 7 HZ1 LYS 7 -7.452 -5.598 -3.726 75 HZ2 LYS 7 HZ2 LYS 7 -7.815 -6.877 -4.772 76 HZ3 LYS 7 HZ3 LYS 7 -8.067 -5.282 -5.270 77 HA PRO 8 HA PRO 8 -7.980 -4.934 0.965 78 HB2 PRO 8 HB2 PRO 8 -9.183 -2.679 -0.573 79 HB3 PRO 8 HB1 PRO 8 -9.262 -3.032 1.162 80 HG2 PRO 8 HG2 PRO 8 -7.730 -1.081 0.245 81 HG3 PRO 8 HG1 PRO 8 -7.215 -2.112 1.595 82 HD2 PRO 8 HD2 PRO 8 -6.311 -2.130 -1.239 83 HD3 PRO 8 HD1 PRO 8 -5.398 -2.472 0.248 84 H GLY 9 HN GLY 9 -10.015 -5.843 0.417 85 HA2 GLY 9 HA2 GLY 9 -9.946 -7.183 -2.123 86 HA3 GLY 9 HA1 GLY 9 -11.136 -7.417 -0.852 87 H ASP 10 HN ASP 10 -12.441 -7.531 -2.945 88 HA ASP 10 HA ASP 10 -12.977 -5.040 -4.285 89 HB2 ASP 10 HB2 ASP 10 -14.312 -7.747 -4.458 90 HB3 ASP 10 HB1 ASP 10 -14.744 -6.369 -5.460 91 H ASN 11 HN ASN 11 -13.945 -6.376 -1.406 92 HA ASN 11 HA ASN 11 -16.623 -5.197 -1.436 93 HB2 ASN 11 HB2 ASN 11 -16.971 -6.376 0.671 94 HB3 ASN 11 HB1 ASN 11 -16.337 -7.488 -0.536 95 HD21 ASN 11 HD21 ASN 11 -15.711 -5.854 2.462 96 HD22 ASN 11 HD22 ASN 11 -14.242 -6.686 2.837 97 H ALA 12 HN ALA 12 -13.837 -3.827 -1.176 98 HA ALA 12 HA ALA 12 -14.257 -2.473 1.387 99 HB1 ALA 12 HB1 ALA 12 -11.953 -1.682 1.154 100 HB2 ALA 12 HB2 ALA 12 -11.828 -2.517 -0.396 101 HB3 ALA 12 HB3 ALA 12 -12.056 -3.440 1.089 102 H THR 13 HN THR 13 -14.171 -0.215 1.532 103 HA THR 13 HA THR 13 -15.512 1.130 -0.601 104 HB THR 13 HB THR 13 -15.228 3.122 0.979 105 HG1 THR 13 HG1 THR 13 -14.781 1.474 3.115 106 HG21 THR 13 HG21 THR 13 -16.949 2.279 2.513 107 HG22 THR 13 HG22 THR 13 -16.625 0.635 1.962 108 HG23 THR 13 HG23 THR 13 -17.284 1.828 0.843 109 HA PRO 14 HA PRO 14 -12.169 3.118 -2.795 110 HB2 PRO 14 HB2 PRO 14 -13.658 5.659 -2.258 111 HB3 PRO 14 HB1 PRO 14 -13.037 5.022 -3.795 112 HG2 PRO 14 HG2 PRO 14 -15.604 4.900 -3.286 113 HG3 PRO 14 HG1 PRO 14 -14.769 3.521 -4.037 114 HD2 PRO 14 HD2 PRO 14 -15.686 3.845 -1.206 115 HD3 PRO 14 HD1 PRO 14 -15.706 2.402 -2.237 116 H GLU 15 HN GLU 15 -13.349 4.612 0.180 117 HA GLU 15 HA GLU 15 -11.100 6.194 0.754 118 HB2 GLU 15 HB2 GLU 15 -13.295 6.426 1.885 119 HB3 GLU 15 HB1 GLU 15 -13.019 4.892 2.695 120 HG2 GLU 15 HG2 GLU 15 -10.994 5.892 3.739 121 HG3 GLU 15 HG1 GLU 15 -11.470 7.436 3.046 122 H LYS 16 HN LYS 16 -11.774 2.800 1.252 123 HA LYS 16 HA LYS 16 -9.590 2.364 3.053 124 HB2 LYS 16 HB2 LYS 16 -11.717 0.984 2.926 125 HB3 LYS 16 HB1 LYS 16 -11.075 0.281 1.446 126 HG2 LYS 16 HG2 LYS 16 -10.626 -1.216 3.252 127 HG3 LYS 16 HG1 LYS 16 -9.095 -0.488 2.757 128 HD2 LYS 16 HD2 LYS 16 -9.174 1.051 4.613 129 HD3 LYS 16 HD1 LYS 16 -10.781 0.483 5.063 130 HE2 LYS 16 HE2 LYS 16 -9.149 -0.494 6.538 131 HE3 LYS 16 HE1 LYS 16 -9.823 -1.752 5.508 132 HZ1 LYS 16 HZ1 LYS 16 -7.225 -0.392 5.048 133 HZ2 LYS 16 HZ2 LYS 16 -7.860 -1.675 4.145 134 HZ3 LYS 16 HZ3 LYS 16 -7.411 -1.915 5.756 135 H LEU 17 HN LEU 17 -10.171 2.043 -0.399 136 HA LEU 17 HA LEU 17 -7.667 0.889 -1.049 137 HB2 LEU 17 HB2 LEU 17 -9.746 2.372 -2.595 138 HB3 LEU 17 HB1 LEU 17 -8.164 2.139 -3.316 139 HG LEU 17 HG LEU 17 -9.637 0.427 -4.120 140 HD11 LEU 17 HD11 LEU 17 -7.783 -0.743 -2.058 141 HD12 LEU 17 HD12 LEU 17 -7.330 -0.235 -3.683 142 HD13 LEU 17 HD13 LEU 17 -8.446 -1.579 -3.460 143 HD21 LEU 17 HD21 LEU 17 -10.777 -1.144 -2.679 144 HD22 LEU 17 HD22 LEU 17 -11.283 0.503 -2.304 145 HD23 LEU 17 HD23 LEU 17 -10.141 -0.332 -1.250 146 H ALA 18 HN ALA 18 -8.791 4.209 -0.715 147 HA ALA 18 HA ALA 18 -6.478 5.521 -1.567 148 HB1 ALA 18 HB1 ALA 18 -8.614 6.645 -1.162 149 HB2 ALA 18 HB2 ALA 18 -7.292 7.423 -0.291 150 HB3 ALA 18 HB3 ALA 18 -8.419 6.374 0.569 151 H ALA 19 HN ALA 19 -7.376 4.146 1.539 152 HA ALA 19 HA ALA 19 -5.173 4.984 3.042 153 HB1 ALA 19 HB1 ALA 19 -7.175 3.964 4.013 154 HB2 ALA 19 HB2 ALA 19 -5.702 3.146 4.536 155 HB3 ALA 19 HB3 ALA 19 -6.723 2.417 3.296 156 H TYR 20 HN TYR 20 -5.667 2.110 1.033 157 HA TYR 20 HA TYR 20 -3.150 0.938 1.470 158 HB2 TYR 20 HB2 TYR 20 -4.791 -0.432 0.446 159 HB3 TYR 20 HB1 TYR 20 -5.108 0.754 -0.812 160 HD1 TYR 20 HD1 TYR 20 -4.155 0.457 -2.894 161 HD2 TYR 20 HD2 TYR 20 -2.332 -1.390 0.473 162 HE1 TYR 20 HE1 TYR 20 -2.548 -0.658 -4.387 163 HE2 TYR 20 HE2 TYR 20 -0.719 -2.515 -1.012 164 HH TYR 20 HH TYR 20 -0.385 -1.669 -4.334 165 H GLU 21 HN GLU 21 -4.283 3.184 -1.032 166 HA GLU 21 HA GLU 21 -1.877 3.341 -2.462 167 HB2 GLU 21 HB2 GLU 21 -4.006 5.455 -2.107 168 HB3 GLU 21 HB1 GLU 21 -2.729 5.511 -3.309 169 HG2 GLU 21 HG2 GLU 21 -3.631 3.446 -4.321 170 HG3 GLU 21 HG1 GLU 21 -4.946 3.476 -3.142 171 H LYS 22 HN LYS 22 -2.955 4.937 0.447 172 HA LYS 22 HA LYS 22 -0.958 6.927 0.575 173 HB2 LYS 22 HB2 LYS 22 -3.021 6.995 1.907 174 HB3 LYS 22 HB1 LYS 22 -2.489 5.582 2.807 175 HG2 LYS 22 HG2 LYS 22 -0.538 6.908 3.611 176 HG3 LYS 22 HG1 LYS 22 -1.241 8.324 2.825 177 HD2 LYS 22 HD2 LYS 22 -3.286 8.012 4.196 178 HD3 LYS 22 HD1 LYS 22 -2.486 6.682 5.034 179 HE2 LYS 22 HE2 LYS 22 -2.341 8.710 6.348 180 HE3 LYS 22 HE1 LYS 22 -0.738 8.234 5.791 181 HZ1 LYS 22 HZ1 LYS 22 -2.435 10.324 4.536 182 HZ2 LYS 22 HZ2 LYS 22 -0.872 9.894 4.057 183 HZ3 LYS 22 HZ3 LYS 22 -1.123 10.618 5.562 184 H GLU 23 HN GLU 23 -1.157 3.627 1.840 185 HA GLU 23 HA GLU 23 1.473 3.742 2.986 186 HB2 GLU 23 HB2 GLU 23 -0.360 1.398 2.455 187 HB3 GLU 23 HB1 GLU 23 1.174 1.286 3.313 188 HG2 GLU 23 HG2 GLU 23 0.237 2.975 4.943 189 HG3 GLU 23 HG1 GLU 23 -1.328 2.720 4.159 190 H LEU 24 HN LEU 24 0.055 2.766 -0.025 191 HA LEU 24 HA LEU 24 2.229 1.352 -1.119 192 HB2 LEU 24 HB2 LEU 24 -0.070 1.426 -2.079 193 HB3 LEU 24 HB1 LEU 24 0.220 3.084 -2.570 194 HG LEU 24 HG LEU 24 2.074 2.304 -4.019 195 HD11 LEU 24 HD11 LEU 24 2.293 -0.065 -4.515 196 HD12 LEU 24 HD12 LEU 24 1.077 -0.445 -3.296 197 HD13 LEU 24 HD13 LEU 24 2.622 0.254 -2.812 198 HD21 LEU 24 HD21 LEU 24 -0.588 0.997 -4.552 199 HD22 LEU 24 HD22 LEU 24 0.656 1.359 -5.749 200 HD23 LEU 24 HD23 LEU 24 -0.170 2.672 -4.911 201 H ALA 25 HN ALA 25 1.396 4.774 -1.058 202 HA ALA 25 HA ALA 25 3.505 5.761 -2.594 203 HB1 ALA 25 HB1 ALA 25 1.579 7.095 -1.870 204 HB2 ALA 25 HB2 ALA 25 3.108 7.876 -1.464 205 HB3 ALA 25 HB3 ALA 25 2.180 7.047 -0.213 206 H ALA 26 HN ALA 26 3.300 5.001 0.850 207 HA ALA 26 HA ALA 26 5.908 5.867 1.525 208 HB1 ALA 26 HB1 ALA 26 5.598 4.597 3.580 209 HB2 ALA 26 HB2 ALA 26 4.185 3.804 2.884 210 HB3 ALA 26 HB3 ALA 26 4.157 5.538 3.198 211 H TYR 27 HN TYR 27 4.545 2.775 0.535 212 HA TYR 27 HA TYR 27 6.885 1.251 0.818 213 HB2 TYR 27 HB2 TYR 27 4.789 0.112 0.592 214 HB3 TYR 27 HB1 TYR 27 4.478 0.881 -0.965 215 HD1 TYR 27 HD1 TYR 27 5.229 -0.100 -2.955 216 HD2 TYR 27 HD2 TYR 27 6.709 -1.515 0.765 217 HE1 TYR 27 HE1 TYR 27 6.324 -1.973 -4.116 218 HE2 TYR 27 HE2 TYR 27 7.816 -3.394 -0.379 219 HH TYR 27 HH TYR 27 7.616 -4.662 -2.472 220 H GLU 28 HN GLU 28 5.522 2.921 -2.023 221 HA GLU 28 HA GLU 28 7.580 2.165 -3.787 222 HB2 GLU 28 HB2 GLU 28 5.728 4.554 -3.871 223 HB3 GLU 28 HB1 GLU 28 6.812 4.103 -5.180 224 HG2 GLU 28 HG2 GLU 28 5.657 1.889 -5.277 225 HG3 GLU 28 HG1 GLU 28 4.482 2.511 -4.114 226 H LYS 29 HN LYS 29 7.341 4.750 -1.455 227 HA LYS 29 HA LYS 29 9.591 6.241 -2.283 228 HB2 LYS 29 HB2 LYS 29 8.000 7.158 -0.685 229 HB3 LYS 29 HB1 LYS 29 8.382 5.885 0.468 230 HG2 LYS 29 HG2 LYS 29 10.647 6.741 0.691 231 HG3 LYS 29 HG1 LYS 29 10.305 8.000 -0.494 232 HD2 LYS 29 HD2 LYS 29 8.890 7.675 2.158 233 HD3 LYS 29 HD1 LYS 29 10.198 8.815 1.837 234 HE2 LYS 29 HE2 LYS 29 7.527 8.768 0.433 235 HE3 LYS 29 HE1 LYS 29 7.987 9.881 1.718 236 HZ1 LYS 29 HZ1 LYS 29 9.729 10.754 0.298 237 HZ2 LYS 29 HZ2 LYS 29 8.230 10.885 -0.468 238 HZ3 LYS 29 HZ3 LYS 29 9.311 9.673 -0.932 239 H GLU 30 HN GLU 30 9.227 3.673 0.147 240 HA GLU 30 HA GLU 30 11.990 3.493 0.737 241 HB2 GLU 30 HB2 GLU 30 9.813 1.437 1.124 242 HB3 GLU 30 HB1 GLU 30 11.413 1.378 1.845 243 HG2 GLU 30 HG2 GLU 30 9.276 3.424 2.355 244 HG3 GLU 30 HG1 GLU 30 9.845 2.176 3.464 245 H LEU 31 HN LEU 31 9.937 2.022 -1.644 246 HA LEU 31 HA LEU 31 11.609 -0.055 -2.527 247 HB2 LEU 31 HB2 LEU 31 9.224 0.207 -3.140 248 HB3 LEU 31 HB1 LEU 31 9.642 1.607 -4.110 249 HG LEU 31 HG LEU 31 11.042 0.131 -5.547 250 HD11 LEU 31 HD11 LEU 31 9.753 -2.058 -3.929 251 HD12 LEU 31 HD12 LEU 31 11.464 -1.626 -3.912 252 HD13 LEU 31 HD13 LEU 31 10.733 -2.280 -5.378 253 HD21 LEU 31 HD21 LEU 31 9.139 -0.921 -6.683 254 HD22 LEU 31 HD22 LEU 31 8.782 0.737 -6.201 255 HD23 LEU 31 HD23 LEU 31 8.133 -0.611 -5.269 256 H ALA 32 HN ALA 32 11.398 3.342 -3.421 257 HA ALA 32 HA ALA 32 13.236 3.328 -5.532 258 HB1 ALA 32 HB1 ALA 32 13.361 5.725 -5.208 259 HB2 ALA 32 HB2 ALA 32 12.625 5.566 -3.614 260 HB3 ALA 32 HB3 ALA 32 11.693 5.173 -5.057 261 H ALA 33 HN ALA 33 13.663 3.509 -2.059 262 HA ALA 33 HA ALA 33 16.469 4.125 -2.220 263 HB1 ALA 33 HB1 ALA 33 16.434 3.891 0.210 264 HB2 ALA 33 HB2 ALA 33 14.787 3.268 0.124 265 HB3 ALA 33 HB3 ALA 33 15.126 4.929 -0.356 266 H TYR 34 HN TYR 34 14.587 1.316 -2.441 267 HA TYR 34 HA TYR 34 16.694 -0.453 -1.496 268 HB2 TYR 34 HB2 TYR 34 14.270 -0.899 -1.004 269 HB3 TYR 34 HB1 TYR 34 14.020 -1.165 -2.725 270 HD1 TYR 34 HD1 TYR 34 13.936 -3.365 -3.387 271 HD2 TYR 34 HD2 TYR 34 16.383 -2.322 -0.072 272 HE1 TYR 34 HE1 TYR 34 14.548 -5.731 -3.102 273 HE2 TYR 34 HE2 TYR 34 17.006 -4.683 0.221 274 HH TYR 34 HH TYR 34 16.344 -7.063 -2.117 275 HN1 NH2 35 HN1 NH2 35 15.210 0.626 -4.457 276 HN2 NH2 35 HN2 NH2 35 16.285 -0.189 -5.537 Start of MODEL 11 1 H1 ACE 0 HA1 ACE 0 15.901 -0.669 2.652 2 H2 ACE 0 HA2 ACE 0 14.224 -0.933 2.187 3 H3 ACE 0 HA3 ACE 0 15.446 -2.087 1.661 4 HA PRO 1 HA PRO 1 13.906 -4.083 1.765 5 HB2 PRO 1 HB2 PRO 1 13.397 -6.004 3.997 6 HB3 PRO 1 HB1 PRO 1 13.815 -6.338 2.308 7 HG2 PRO 1 HG2 PRO 1 15.599 -6.636 4.237 8 HG3 PRO 1 HG1 PRO 1 16.056 -5.997 2.645 9 HD2 PRO 1 HD2 PRO 1 15.735 -4.552 5.231 10 HD3 PRO 1 HD1 PRO 1 16.847 -4.227 3.888 11 HA PRO 2 HA PRO 2 10.210 -2.317 3.677 12 HB2 PRO 2 HB2 PRO 2 9.073 -1.476 1.382 13 HB3 PRO 2 HB1 PRO 2 10.453 -0.625 2.105 14 HG2 PRO 2 HG2 PRO 2 10.363 -2.422 -0.242 15 HG3 PRO 2 HG1 PRO 2 11.399 -1.019 0.077 16 HD2 PRO 2 HD2 PRO 2 12.114 -3.718 0.392 17 HD3 PRO 2 HD1 PRO 2 13.013 -2.312 0.998 18 H LYS 3 HN LYS 3 8.016 -2.935 3.766 19 HA LYS 3 HA LYS 3 7.453 -5.488 2.418 20 HB2 LYS 3 HB2 LYS 3 5.820 -5.911 4.226 21 HB3 LYS 3 HB1 LYS 3 7.446 -5.682 4.843 22 HG2 LYS 3 HG2 LYS 3 6.899 -3.414 5.514 23 HG3 LYS 3 HG1 LYS 3 5.281 -3.592 4.836 24 HD2 LYS 3 HD2 LYS 3 4.954 -3.977 7.108 25 HD3 LYS 3 HD1 LYS 3 5.065 -5.602 6.436 26 HE2 LYS 3 HE2 LYS 3 7.374 -4.127 7.696 27 HE3 LYS 3 HE1 LYS 3 6.335 -5.254 8.562 28 HZ1 LYS 3 HZ1 LYS 3 8.267 -6.414 7.892 29 HZ2 LYS 3 HZ2 LYS 3 8.160 -5.857 6.306 30 HZ3 LYS 3 HZ3 LYS 3 7.018 -6.959 6.891 31 H LYS 4 HN LYS 4 5.599 -5.737 1.217 32 HA LYS 4 HA LYS 4 4.478 -3.294 0.208 33 HB2 LYS 4 HB2 LYS 4 5.089 -5.347 -1.167 34 HB3 LYS 4 HB1 LYS 4 3.663 -6.126 -0.484 35 HG2 LYS 4 HG2 LYS 4 2.237 -4.427 -1.489 36 HG3 LYS 4 HG1 LYS 4 3.656 -3.606 -2.142 37 HD2 LYS 4 HD2 LYS 4 2.692 -6.382 -2.838 38 HD3 LYS 4 HD1 LYS 4 2.621 -4.949 -3.865 39 HE2 LYS 4 HE2 LYS 4 5.087 -4.842 -3.840 40 HE3 LYS 4 HE1 LYS 4 5.122 -6.320 -2.880 41 HZ1 LYS 4 HZ1 LYS 4 4.049 -6.048 -5.632 42 HZ2 LYS 4 HZ2 LYS 4 3.998 -7.461 -4.706 43 HZ3 LYS 4 HZ3 LYS 4 5.484 -6.823 -5.185 44 HA PRO 5 HA PRO 5 0.948 -3.339 2.911 45 HB2 PRO 5 HB2 PRO 5 -0.490 -1.614 1.088 46 HB3 PRO 5 HB1 PRO 5 0.259 -1.200 2.639 47 HG2 PRO 5 HG2 PRO 5 1.142 -0.302 0.227 48 HG3 PRO 5 HG1 PRO 5 2.153 -0.451 1.676 49 HD2 PRO 5 HD2 PRO 5 1.995 -2.228 -0.706 50 HD3 PRO 5 HD1 PRO 5 3.396 -1.791 0.296 51 H LYS 6 HN LYS 6 -1.277 -3.948 2.956 52 HA LYS 6 HA LYS 6 -1.859 -6.022 1.045 53 HB2 LYS 6 HB2 LYS 6 -3.396 -5.021 3.447 54 HB3 LYS 6 HB1 LYS 6 -3.807 -6.457 2.516 55 HG2 LYS 6 HG2 LYS 6 -1.774 -7.538 3.175 56 HG3 LYS 6 HG1 LYS 6 -1.192 -6.068 3.954 57 HD2 LYS 6 HD2 LYS 6 -3.077 -6.190 5.535 58 HD3 LYS 6 HD1 LYS 6 -3.592 -7.697 4.775 59 HE2 LYS 6 HE2 LYS 6 -0.947 -7.226 6.147 60 HE3 LYS 6 HE1 LYS 6 -2.315 -8.108 6.822 61 HZ1 LYS 6 HZ1 LYS 6 -0.734 -9.650 5.939 62 HZ2 LYS 6 HZ2 LYS 6 -0.718 -8.873 4.440 63 HZ3 LYS 6 HZ3 LYS 6 -2.110 -9.682 4.956 64 H LYS 7 HN LYS 7 -3.013 -5.763 -0.726 65 HA LYS 7 HA LYS 7 -4.355 -3.249 -1.230 66 HB2 LYS 7 HB2 LYS 7 -2.956 -4.273 -2.990 67 HB3 LYS 7 HB1 LYS 7 -4.002 -5.685 -2.993 68 HG2 LYS 7 HG2 LYS 7 -5.876 -4.304 -3.753 69 HG3 LYS 7 HG1 LYS 7 -4.818 -2.886 -3.762 70 HD2 LYS 7 HD2 LYS 7 -5.052 -3.794 -6.011 71 HD3 LYS 7 HD1 LYS 7 -3.390 -3.961 -5.441 72 HE2 LYS 7 HE2 LYS 7 -4.159 -5.981 -6.599 73 HE3 LYS 7 HE1 LYS 7 -3.791 -6.305 -4.905 74 HZ1 LYS 7 HZ1 LYS 7 -5.850 -7.365 -5.609 75 HZ2 LYS 7 HZ2 LYS 7 -6.507 -5.866 -6.022 76 HZ3 LYS 7 HZ3 LYS 7 -6.149 -6.215 -4.407 77 HA PRO 8 HA PRO 8 -8.245 -4.938 0.286 78 HB2 PRO 8 HB2 PRO 8 -9.251 -2.419 -0.911 79 HB3 PRO 8 HB1 PRO 8 -9.431 -3.028 0.743 80 HG2 PRO 8 HG2 PRO 8 -7.819 -0.994 0.190 81 HG3 PRO 8 HG1 PRO 8 -7.421 -2.203 1.426 82 HD2 PRO 8 HD2 PRO 8 -6.332 -1.898 -1.330 83 HD3 PRO 8 HD1 PRO 8 -5.515 -2.401 0.169 84 H GLY 9 HN GLY 9 -9.924 -5.998 -0.698 85 HA2 GLY 9 HA2 GLY 9 -9.747 -6.180 -3.605 86 HA3 GLY 9 HA1 GLY 9 -10.552 -7.325 -2.547 87 H ASP 10 HN ASP 10 -12.473 -7.347 -3.686 88 HA ASP 10 HA ASP 10 -13.797 -4.997 -4.583 89 HB2 ASP 10 HB2 ASP 10 -14.211 -7.098 -5.701 90 HB3 ASP 10 HB1 ASP 10 -14.813 -7.821 -4.213 91 H ASN 11 HN ASN 11 -13.903 -6.817 -1.626 92 HA ASN 11 HA ASN 11 -16.416 -5.651 -0.775 93 HB2 ASN 11 HB2 ASN 11 -14.511 -7.549 0.599 94 HB3 ASN 11 HB1 ASN 11 -16.032 -7.008 1.294 95 HD21 ASN 11 HD21 ASN 11 -17.983 -7.765 0.410 96 HD22 ASN 11 HD22 ASN 11 -18.027 -9.136 -0.642 97 H ALA 12 HN ALA 12 -14.018 -3.941 -1.183 98 HA ALA 12 HA ALA 12 -13.905 -2.783 1.518 99 HB1 ALA 12 HB1 ALA 12 -11.749 -3.759 0.955 100 HB2 ALA 12 HB2 ALA 12 -11.644 -2.001 1.043 101 HB3 ALA 12 HB3 ALA 12 -11.696 -2.803 -0.526 102 H THR 13 HN THR 13 -13.757 -0.489 1.622 103 HA THR 13 HA THR 13 -15.313 0.774 -0.451 104 HB THR 13 HB THR 13 -15.257 2.744 1.064 105 HG1 THR 13 HG1 THR 13 -14.375 2.232 3.232 106 HG21 THR 13 HG21 THR 13 -17.016 1.034 1.249 107 HG22 THR 13 HG22 THR 13 -16.645 1.779 2.803 108 HG23 THR 13 HG23 THR 13 -16.031 0.168 2.429 109 HA PRO 14 HA PRO 14 -12.055 2.902 -2.673 110 HB2 PRO 14 HB2 PRO 14 -13.767 5.320 -2.268 111 HB3 PRO 14 HB1 PRO 14 -13.059 4.681 -3.767 112 HG2 PRO 14 HG2 PRO 14 -15.616 4.359 -3.315 113 HG3 PRO 14 HG1 PRO 14 -14.650 3.019 -3.973 114 HD2 PRO 14 HD2 PRO 14 -15.645 3.417 -1.172 115 HD3 PRO 14 HD1 PRO 14 -15.560 1.929 -2.135 116 H GLU 15 HN GLU 15 -13.410 4.209 0.270 117 HA GLU 15 HA GLU 15 -11.391 6.061 0.903 118 HB2 GLU 15 HB2 GLU 15 -13.607 6.000 1.998 119 HB3 GLU 15 HB1 GLU 15 -13.176 4.480 2.763 120 HG2 GLU 15 HG2 GLU 15 -11.355 5.622 3.952 121 HG3 GLU 15 HG1 GLU 15 -11.866 7.142 3.225 122 H LYS 16 HN LYS 16 -11.713 2.589 1.458 123 HA LYS 16 HA LYS 16 -9.395 2.464 3.133 124 HB2 LYS 16 HB2 LYS 16 -11.301 0.831 3.242 125 HB3 LYS 16 HB1 LYS 16 -10.763 0.184 1.695 126 HG2 LYS 16 HG2 LYS 16 -9.976 -1.181 3.561 127 HG3 LYS 16 HG1 LYS 16 -8.625 -0.447 2.693 128 HD2 LYS 16 HD2 LYS 16 -8.434 1.279 4.396 129 HD3 LYS 16 HD1 LYS 16 -9.830 0.623 5.247 130 HE2 LYS 16 HE2 LYS 16 -7.749 -0.054 6.318 131 HE3 LYS 16 HE1 LYS 16 -8.608 -1.448 5.669 132 HZ1 LYS 16 HZ1 LYS 16 -6.236 -1.555 5.213 133 HZ2 LYS 16 HZ2 LYS 16 -6.300 -0.093 4.373 134 HZ3 LYS 16 HZ3 LYS 16 -7.116 -1.450 3.776 135 H LEU 17 HN LEU 17 -10.090 2.181 -0.266 136 HA LEU 17 HA LEU 17 -7.567 1.200 -1.072 137 HB2 LEU 17 HB2 LEU 17 -9.773 2.660 -2.439 138 HB3 LEU 17 HB1 LEU 17 -8.203 2.613 -3.220 139 HG LEU 17 HG LEU 17 -9.601 0.862 -4.112 140 HD11 LEU 17 HD11 LEU 17 -8.196 -1.090 -3.673 141 HD12 LEU 17 HD12 LEU 17 -7.481 -0.262 -2.293 142 HD13 LEU 17 HD13 LEU 17 -7.237 0.368 -3.922 143 HD21 LEU 17 HD21 LEU 17 -11.138 0.585 -2.250 144 HD22 LEU 17 HD22 LEU 17 -9.856 -0.139 -1.281 145 HD23 LEU 17 HD23 LEU 17 -10.441 -0.964 -2.723 146 H ALA 18 HN ALA 18 -8.789 4.417 -0.372 147 HA ALA 18 HA ALA 18 -6.563 5.897 -1.219 148 HB1 ALA 18 HB1 ALA 18 -7.389 7.649 0.248 149 HB2 ALA 18 HB2 ALA 18 -8.438 6.488 1.063 150 HB3 ALA 18 HB3 ALA 18 -8.722 6.898 -0.629 151 H ALA 19 HN ALA 19 -7.295 4.246 1.798 152 HA ALA 19 HA ALA 19 -4.999 4.977 3.234 153 HB1 ALA 19 HB1 ALA 19 -6.962 3.884 4.240 154 HB2 ALA 19 HB2 ALA 19 -5.456 3.057 4.631 155 HB3 ALA 19 HB3 ALA 19 -6.534 2.392 3.404 156 H TYR 20 HN TYR 20 -5.669 2.232 1.098 157 HA TYR 20 HA TYR 20 -3.188 0.962 1.328 158 HB2 TYR 20 HB2 TYR 20 -4.940 -0.273 0.319 159 HB3 TYR 20 HB1 TYR 20 -5.253 0.991 -0.860 160 HD1 TYR 20 HD1 TYR 20 -4.446 0.728 -2.997 161 HD2 TYR 20 HD2 TYR 20 -2.509 -1.323 0.180 162 HE1 TYR 20 HE1 TYR 20 -2.988 -0.397 -4.627 163 HE2 TYR 20 HE2 TYR 20 -1.040 -2.459 -1.443 164 HH TYR 20 HH TYR 20 -0.949 -1.533 -4.792 165 H GLU 21 HN GLU 21 -4.320 3.406 -0.980 166 HA GLU 21 HA GLU 21 -1.965 3.467 -2.512 167 HB2 GLU 21 HB2 GLU 21 -4.047 5.611 -2.064 168 HB3 GLU 21 HB1 GLU 21 -2.769 5.714 -3.264 169 HG2 GLU 21 HG2 GLU 21 -3.662 3.657 -4.329 170 HG3 GLU 21 HG1 GLU 21 -4.992 3.681 -3.168 171 H LYS 22 HN LYS 22 -2.843 5.062 0.484 172 HA LYS 22 HA LYS 22 -0.615 6.829 0.544 173 HB2 LYS 22 HB2 LYS 22 -2.585 7.252 1.914 174 HB3 LYS 22 HB1 LYS 22 -2.329 5.752 2.790 175 HG2 LYS 22 HG2 LYS 22 -1.602 7.610 4.133 176 HG3 LYS 22 HG1 LYS 22 -0.207 6.645 3.655 177 HD2 LYS 22 HD2 LYS 22 0.316 9.002 3.452 178 HD3 LYS 22 HD1 LYS 22 0.273 8.258 1.856 179 HE2 LYS 22 HE2 LYS 22 -1.955 9.154 1.473 180 HE3 LYS 22 HE1 LYS 22 -1.978 9.844 3.094 181 HZ1 LYS 22 HZ1 LYS 22 -0.089 10.594 0.931 182 HZ2 LYS 22 HZ2 LYS 22 -0.134 11.270 2.479 183 HZ3 LYS 22 HZ3 LYS 22 -1.432 11.496 1.420 184 H GLU 23 HN GLU 23 -1.260 3.621 1.904 185 HA GLU 23 HA GLU 23 1.275 3.283 3.117 186 HB2 GLU 23 HB2 GLU 23 -0.612 1.170 2.045 187 HB3 GLU 23 HB1 GLU 23 0.731 0.877 3.140 188 HG2 GLU 23 HG2 GLU 23 -0.395 2.307 4.822 189 HG3 GLU 23 HG1 GLU 23 -1.773 2.446 3.722 190 H LEU 24 HN LEU 24 -0.005 2.620 -0.062 191 HA LEU 24 HA LEU 24 2.167 1.164 -1.106 192 HB2 LEU 24 HB2 LEU 24 -0.132 1.316 -2.097 193 HB3 LEU 24 HB1 LEU 24 0.254 2.946 -2.618 194 HG LEU 24 HG LEU 24 2.097 2.042 -4.007 195 HD11 LEU 24 HD11 LEU 24 2.232 -0.342 -4.429 196 HD12 LEU 24 HD12 LEU 24 0.946 -0.641 -3.260 197 HD13 LEU 24 HD13 LEU 24 2.498 -0.005 -2.718 198 HD21 LEU 24 HD21 LEU 24 0.677 1.144 -5.751 199 HD22 LEU 24 HD22 LEU 24 -0.132 2.486 -4.940 200 HD23 LEU 24 HD23 LEU 24 -0.601 0.823 -4.580 201 H ALA 25 HN ALA 25 1.411 4.601 -1.022 202 HA ALA 25 HA ALA 25 3.526 5.506 -2.617 203 HB1 ALA 25 HB1 ALA 25 1.602 6.883 -1.988 204 HB2 ALA 25 HB2 ALA 25 3.129 7.676 -1.598 205 HB3 ALA 25 HB3 ALA 25 2.179 6.911 -0.322 206 H ALA 26 HN ALA 26 3.299 4.908 0.855 207 HA ALA 26 HA ALA 26 5.909 5.757 1.513 208 HB1 ALA 26 HB1 ALA 26 4.178 3.708 2.889 209 HB2 ALA 26 HB2 ALA 26 4.162 5.443 3.193 210 HB3 ALA 26 HB3 ALA 26 5.598 4.494 3.579 211 H TYR 27 HN TYR 27 4.541 2.652 0.594 212 HA TYR 27 HA TYR 27 6.862 1.103 0.897 213 HB2 TYR 27 HB2 TYR 27 4.808 -0.054 0.726 214 HB3 TYR 27 HB1 TYR 27 4.378 0.769 -0.772 215 HD1 TYR 27 HD1 TYR 27 6.730 -1.701 0.678 216 HD2 TYR 27 HD2 TYR 27 4.934 -0.159 -2.845 217 HE1 TYR 27 HE1 TYR 27 7.682 -3.571 -0.614 218 HE2 TYR 27 HE2 TYR 27 5.866 -2.023 -4.152 219 HH TYR 27 HH TYR 27 7.668 -3.639 -4.042 220 H GLU 28 HN GLU 28 5.502 2.728 -1.969 221 HA GLU 28 HA GLU 28 7.492 1.872 -3.759 222 HB2 GLU 28 HB2 GLU 28 5.742 4.336 -3.818 223 HB3 GLU 28 HB1 GLU 28 6.811 3.874 -5.132 224 HG2 GLU 28 HG2 GLU 28 5.575 1.731 -5.320 225 HG3 GLU 28 HG1 GLU 28 4.437 2.323 -4.102 226 H LYS 29 HN LYS 29 7.369 4.558 -1.509 227 HA LYS 29 HA LYS 29 9.636 5.921 -2.514 228 HB2 LYS 29 HB2 LYS 29 7.936 6.935 -0.983 229 HB3 LYS 29 HB1 LYS 29 8.597 5.958 0.323 230 HG2 LYS 29 HG2 LYS 29 10.714 7.067 0.166 231 HG3 LYS 29 HG1 LYS 29 10.200 7.947 -1.273 232 HD2 LYS 29 HD2 LYS 29 8.437 9.048 0.091 233 HD3 LYS 29 HD1 LYS 29 9.087 8.237 1.520 234 HE2 LYS 29 HE2 LYS 29 11.213 9.357 1.225 235 HE3 LYS 29 HE1 LYS 29 10.644 10.101 -0.268 236 HZ1 LYS 29 HZ1 LYS 29 10.503 11.668 1.521 237 HZ2 LYS 29 HZ2 LYS 29 9.597 10.596 2.462 238 HZ3 LYS 29 HZ3 LYS 29 8.932 11.247 1.051 239 H GLU 30 HN GLU 30 9.213 3.623 0.166 240 HA GLU 30 HA GLU 30 11.955 3.439 0.818 241 HB2 GLU 30 HB2 GLU 30 9.785 1.360 1.184 242 HB3 GLU 30 HB1 GLU 30 11.346 1.363 1.982 243 HG2 GLU 30 HG2 GLU 30 10.769 3.426 3.136 244 HG3 GLU 30 HG1 GLU 30 9.207 3.449 2.315 245 H LEU 31 HN LEU 31 9.921 1.809 -1.498 246 HA LEU 31 HA LEU 31 11.701 -0.227 -2.291 247 HB2 LEU 31 HB2 LEU 31 9.242 -0.069 -2.836 248 HB3 LEU 31 HB1 LEU 31 9.647 1.159 -4.019 249 HG LEU 31 HG LEU 31 11.082 -0.527 -5.177 250 HD11 LEU 31 HD11 LEU 31 11.448 -2.012 -3.281 251 HD12 LEU 31 HD12 LEU 31 10.741 -2.879 -4.645 252 HD13 LEU 31 HD13 LEU 31 9.734 -2.427 -3.269 253 HD21 LEU 31 HD21 LEU 31 8.157 -1.175 -4.852 254 HD22 LEU 31 HD22 LEU 31 9.184 -1.712 -6.180 255 HD23 LEU 31 HD23 LEU 31 8.848 0.005 -5.965 256 H ALA 32 HN ALA 32 11.257 3.093 -3.379 257 HA ALA 32 HA ALA 32 13.060 3.038 -5.532 258 HB1 ALA 32 HB1 ALA 32 13.058 5.463 -5.360 259 HB2 ALA 32 HB2 ALA 32 12.304 5.356 -3.768 260 HB3 ALA 32 HB3 ALA 32 11.424 4.818 -5.198 261 H ALA 33 HN ALA 33 13.520 3.284 -2.105 262 HA ALA 33 HA ALA 33 16.296 4.078 -2.344 263 HB1 ALA 33 HB1 ALA 33 14.702 3.308 0.090 264 HB2 ALA 33 HB2 ALA 33 14.892 4.946 -0.528 265 HB3 ALA 33 HB3 ALA 33 16.294 4.067 0.078 266 H TYR 34 HN TYR 34 14.613 1.242 -2.649 267 HA TYR 34 HA TYR 34 16.771 -0.416 -1.569 268 HB2 TYR 34 HB2 TYR 34 14.419 -0.965 -0.943 269 HB3 TYR 34 HB1 TYR 34 14.066 -1.254 -2.643 270 HD1 TYR 34 HD1 TYR 34 16.461 -2.340 -0.006 271 HD2 TYR 34 HD2 TYR 34 14.195 -3.424 -3.432 272 HE1 TYR 34 HE1 TYR 34 17.197 -4.672 0.255 273 HE2 TYR 34 HE2 TYR 34 14.924 -5.761 -3.186 274 HH TYR 34 HH TYR 34 16.528 -6.902 -0.380 275 HN1 NH2 35 HN1 NH2 35 15.224 0.566 -4.510 276 HN2 NH2 35 HN2 NH2 35 16.259 -0.289 -5.597 Start of MODEL 12 1 H1 ACE 0 HA1 ACE 0 15.597 -1.824 3.545 2 H2 ACE 0 HA2 ACE 0 14.182 -2.115 2.537 3 H3 ACE 0 HA3 ACE 0 15.660 -3.021 2.219 4 HA PRO 1 HA PRO 1 13.400 -4.608 1.502 5 HB2 PRO 1 HB2 PRO 1 11.963 -6.814 2.520 6 HB3 PRO 1 HB1 PRO 1 13.337 -6.889 1.402 7 HG2 PRO 1 HG2 PRO 1 13.267 -7.286 4.333 8 HG3 PRO 1 HG1 PRO 1 14.296 -8.046 3.104 9 HD2 PRO 1 HD2 PRO 1 15.264 -6.148 4.736 10 HD3 PRO 1 HD1 PRO 1 15.777 -6.256 3.037 11 HA PRO 2 HA PRO 2 10.102 -2.418 3.613 12 HB2 PRO 2 HB2 PRO 2 9.043 -1.624 1.078 13 HB3 PRO 2 HB1 PRO 2 9.981 -0.650 2.214 14 HG2 PRO 2 HG2 PRO 2 10.812 -1.511 -0.289 15 HG3 PRO 2 HG1 PRO 2 11.828 -0.825 0.988 16 HD2 PRO 2 HD2 PRO 2 11.552 -3.631 0.126 17 HD3 PRO 2 HD1 PRO 2 12.891 -2.823 0.966 18 H LYS 3 HN LYS 3 7.997 -2.868 4.032 19 HA LYS 3 HA LYS 3 7.025 -5.380 2.931 20 HB2 LYS 3 HB2 LYS 3 5.947 -3.682 5.190 21 HB3 LYS 3 HB1 LYS 3 5.391 -5.295 4.767 22 HG2 LYS 3 HG2 LYS 3 7.570 -6.211 5.338 23 HG3 LYS 3 HG1 LYS 3 8.158 -4.593 5.724 24 HD2 LYS 3 HD2 LYS 3 6.397 -4.421 7.462 25 HD3 LYS 3 HD1 LYS 3 5.942 -6.091 7.119 26 HE2 LYS 3 HE2 LYS 3 8.651 -5.167 8.064 27 HE3 LYS 3 HE1 LYS 3 7.413 -5.905 9.078 28 HZ1 LYS 3 HZ1 LYS 3 7.549 -7.896 7.670 29 HZ2 LYS 3 HZ2 LYS 3 9.019 -7.545 8.428 30 HZ3 LYS 3 HZ3 LYS 3 8.809 -7.184 6.791 31 H LYS 4 HN LYS 4 5.555 -5.455 1.360 32 HA LYS 4 HA LYS 4 4.202 -3.022 0.558 33 HB2 LYS 4 HB2 LYS 4 5.199 -4.569 -1.134 34 HB3 LYS 4 HB1 LYS 4 4.031 -5.798 -0.648 35 HG2 LYS 4 HG2 LYS 4 2.203 -4.294 -1.340 36 HG3 LYS 4 HG1 LYS 4 3.401 -3.124 -1.893 37 HD2 LYS 4 HD2 LYS 4 2.615 -4.389 -3.779 38 HD3 LYS 4 HD1 LYS 4 4.288 -4.838 -3.448 39 HE2 LYS 4 HE2 LYS 4 3.551 -6.864 -2.325 40 HE3 LYS 4 HE1 LYS 4 1.865 -6.391 -2.535 41 HZ1 LYS 4 HZ1 LYS 4 3.789 -7.041 -4.701 42 HZ2 LYS 4 HZ2 LYS 4 2.204 -6.508 -4.946 43 HZ3 LYS 4 HZ3 LYS 4 2.487 -7.995 -4.194 44 HA PRO 5 HA PRO 5 0.544 -4.298 2.790 45 HB2 PRO 5 HB2 PRO 5 -0.936 -2.108 1.705 46 HB3 PRO 5 HB1 PRO 5 -0.192 -2.221 3.309 47 HG2 PRO 5 HG2 PRO 5 0.590 -0.497 1.297 48 HG3 PRO 5 HG1 PRO 5 1.558 -0.954 2.710 49 HD2 PRO 5 HD2 PRO 5 1.738 -1.925 -0.092 50 HD3 PRO 5 HD1 PRO 5 3.019 -1.717 1.124 51 H LYS 6 HN LYS 6 -1.513 -5.149 2.325 52 HA LYS 6 HA LYS 6 -1.767 -6.278 -0.281 53 HB2 LYS 6 HB2 LYS 6 -3.614 -6.270 2.105 54 HB3 LYS 6 HB1 LYS 6 -3.950 -7.144 0.619 55 HG2 LYS 6 HG2 LYS 6 -1.989 -8.517 0.943 56 HG3 LYS 6 HG1 LYS 6 -1.551 -7.591 2.381 57 HD2 LYS 6 HD2 LYS 6 -2.675 -9.748 2.891 58 HD3 LYS 6 HD1 LYS 6 -3.518 -8.339 3.532 59 HE2 LYS 6 HE2 LYS 6 -5.063 -8.404 1.636 60 HE3 LYS 6 HE1 LYS 6 -4.220 -9.809 0.992 61 HZ1 LYS 6 HZ1 LYS 6 -5.615 -9.712 3.611 62 HZ2 LYS 6 HZ2 LYS 6 -4.878 -11.068 2.920 63 HZ3 LYS 6 HZ3 LYS 6 -6.248 -10.391 2.199 64 H LYS 7 HN LYS 7 -2.874 -5.572 -1.977 65 HA LYS 7 HA LYS 7 -4.170 -3.019 -1.932 66 HB2 LYS 7 HB2 LYS 7 -2.926 -3.837 -3.918 67 HB3 LYS 7 HB1 LYS 7 -4.100 -5.132 -4.106 68 HG2 LYS 7 HG2 LYS 7 -5.862 -3.473 -4.510 69 HG3 LYS 7 HG1 LYS 7 -4.660 -2.178 -4.363 70 HD2 LYS 7 HD2 LYS 7 -3.453 -3.022 -6.274 71 HD3 LYS 7 HD1 LYS 7 -4.519 -4.423 -6.376 72 HE2 LYS 7 HE2 LYS 7 -5.186 -2.843 -8.052 73 HE3 LYS 7 HE1 LYS 7 -6.419 -2.872 -6.797 74 HZ1 LYS 7 HZ1 LYS 7 -5.948 -0.621 -7.455 75 HZ2 LYS 7 HZ2 LYS 7 -4.303 -0.817 -7.127 76 HZ3 LYS 7 HZ3 LYS 7 -5.424 -0.851 -5.866 77 HA PRO 8 HA PRO 8 -8.016 -4.804 -0.440 78 HB2 PRO 8 HB2 PRO 8 -9.024 -2.069 -0.897 79 HB3 PRO 8 HB1 PRO 8 -8.971 -3.013 0.600 80 HG2 PRO 8 HG2 PRO 8 -7.371 -0.918 0.200 81 HG3 PRO 8 HG1 PRO 8 -6.864 -2.345 1.125 82 HD2 PRO 8 HD2 PRO 8 -6.156 -1.561 -1.662 83 HD3 PRO 8 HD1 PRO 8 -5.161 -2.335 -0.405 84 H GLY 9 HN GLY 9 -9.189 -5.988 -1.787 85 HA2 GLY 9 HA2 GLY 9 -10.402 -4.660 -4.114 86 HA3 GLY 9 HA1 GLY 9 -9.615 -6.220 -4.295 87 H ASP 10 HN ASP 10 -10.435 -7.531 -2.051 88 HA ASP 10 HA ASP 10 -13.237 -8.005 -2.685 89 HB2 ASP 10 HB2 ASP 10 -11.754 -9.945 -2.564 90 HB3 ASP 10 HB1 ASP 10 -11.317 -9.530 -0.910 91 H ASN 11 HN ASN 11 -14.609 -6.700 -1.695 92 HA ASN 11 HA ASN 11 -15.802 -5.653 -0.065 93 HB2 ASN 11 HB2 ASN 11 -15.807 -7.812 1.085 94 HB3 ASN 11 HB1 ASN 11 -14.244 -7.449 1.806 95 HD21 ASN 11 HD21 ASN 11 -15.099 -7.702 3.874 96 HD22 ASN 11 HD22 ASN 11 -16.120 -6.506 4.594 97 H ALA 12 HN ALA 12 -14.642 -3.755 -0.728 98 HA ALA 12 HA ALA 12 -13.281 -2.515 1.498 99 HB1 ALA 12 HB1 ALA 12 -11.340 -1.823 0.225 100 HB2 ALA 12 HB2 ALA 12 -11.930 -2.703 -1.186 101 HB3 ALA 12 HB3 ALA 12 -11.450 -3.583 0.263 102 H THR 13 HN THR 13 -13.474 -0.322 1.514 103 HA THR 13 HA THR 13 -15.323 0.841 -0.401 104 HB THR 13 HB THR 13 -15.337 2.764 1.170 105 HG1 THR 13 HG1 THR 13 -14.231 2.477 3.184 106 HG21 THR 13 HG21 THR 13 -16.928 0.914 1.436 107 HG22 THR 13 HG22 THR 13 -16.498 1.638 2.986 108 HG23 THR 13 HG23 THR 13 -15.787 0.098 2.505 109 HA PRO 14 HA PRO 14 -12.319 3.187 -2.736 110 HB2 PRO 14 HB2 PRO 14 -14.013 5.576 -2.153 111 HB3 PRO 14 HB1 PRO 14 -13.440 4.957 -3.716 112 HG2 PRO 14 HG2 PRO 14 -15.947 4.625 -3.035 113 HG3 PRO 14 HG1 PRO 14 -15.044 3.304 -3.808 114 HD2 PRO 14 HD2 PRO 14 -15.768 3.641 -0.917 115 HD3 PRO 14 HD1 PRO 14 -15.787 2.174 -1.917 116 H GLU 15 HN GLU 15 -13.504 4.487 0.307 117 HA GLU 15 HA GLU 15 -11.417 6.329 0.766 118 HB2 GLU 15 HB2 GLU 15 -13.162 4.870 2.761 119 HB3 GLU 15 HB1 GLU 15 -12.148 6.252 3.132 120 HG2 GLU 15 HG2 GLU 15 -14.363 7.051 2.932 121 HG3 GLU 15 HG1 GLU 15 -13.512 7.570 1.482 122 H LYS 16 HN LYS 16 -11.777 2.899 1.344 123 HA LYS 16 HA LYS 16 -9.488 2.630 3.017 124 HB2 LYS 16 HB2 LYS 16 -11.370 1.019 3.014 125 HB3 LYS 16 HB1 LYS 16 -10.931 0.535 1.379 126 HG2 LYS 16 HG2 LYS 16 -10.106 -1.089 2.949 127 HG3 LYS 16 HG1 LYS 16 -8.741 -0.226 2.237 128 HD2 LYS 16 HD2 LYS 16 -8.556 1.168 4.214 129 HD3 LYS 16 HD1 LYS 16 -9.975 0.392 4.919 130 HE2 LYS 16 HE2 LYS 16 -7.394 -1.002 4.221 131 HE3 LYS 16 HE1 LYS 16 -7.854 -0.469 5.837 132 HZ1 LYS 16 HZ1 LYS 16 -9.788 -1.946 5.700 133 HZ2 LYS 16 HZ2 LYS 16 -8.335 -2.796 5.568 134 HZ3 LYS 16 HZ3 LYS 16 -9.264 -2.498 4.190 135 H LEU 17 HN LEU 17 -10.114 2.452 -0.421 136 HA LEU 17 HA LEU 17 -7.581 1.476 -1.192 137 HB2 LEU 17 HB2 LEU 17 -9.779 2.918 -2.584 138 HB3 LEU 17 HB1 LEU 17 -8.199 2.895 -3.348 139 HG LEU 17 HG LEU 17 -9.546 1.130 -4.268 140 HD11 LEU 17 HD11 LEU 17 -8.147 -0.811 -3.798 141 HD12 LEU 17 HD12 LEU 17 -7.489 -0.000 -2.380 142 HD13 LEU 17 HD13 LEU 17 -7.181 0.650 -3.989 143 HD21 LEU 17 HD21 LEU 17 -10.448 -0.682 -2.920 144 HD22 LEU 17 HD22 LEU 17 -11.129 0.867 -2.429 145 HD23 LEU 17 HD23 LEU 17 -9.873 0.106 -1.454 146 H ALA 18 HN ALA 18 -8.823 4.710 -0.576 147 HA ALA 18 HA ALA 18 -6.594 6.180 -1.407 148 HB1 ALA 18 HB1 ALA 18 -8.755 7.188 -0.861 149 HB2 ALA 18 HB2 ALA 18 -7.442 7.947 0.039 150 HB3 ALA 18 HB3 ALA 18 -8.507 6.790 0.840 151 H ALA 19 HN ALA 19 -7.378 4.651 1.668 152 HA ALA 19 HA ALA 19 -5.112 5.443 3.109 153 HB1 ALA 19 HB1 ALA 19 -5.610 3.574 4.582 154 HB2 ALA 19 HB2 ALA 19 -6.701 2.901 3.370 155 HB3 ALA 19 HB3 ALA 19 -7.084 4.438 4.145 156 H TYR 20 HN TYR 20 -5.734 2.592 1.092 157 HA TYR 20 HA TYR 20 -3.229 1.374 1.433 158 HB2 TYR 20 HB2 TYR 20 -4.949 0.059 0.448 159 HB3 TYR 20 HB1 TYR 20 -5.219 1.243 -0.825 160 HD1 TYR 20 HD1 TYR 20 -4.198 0.959 -2.892 161 HD2 TYR 20 HD2 TYR 20 -2.588 -1.062 0.485 162 HE1 TYR 20 HE1 TYR 20 -2.631 -0.237 -4.363 163 HE2 TYR 20 HE2 TYR 20 -1.019 -2.268 -0.983 164 HH TYR 20 HH TYR 20 -0.509 -1.394 -4.244 165 H GLU 21 HN GLU 21 -4.374 3.706 -0.975 166 HA GLU 21 HA GLU 21 -2.035 3.759 -2.520 167 HB2 GLU 21 HB2 GLU 21 -4.102 5.911 -2.051 168 HB3 GLU 21 HB1 GLU 21 -2.836 6.019 -3.262 169 HG2 GLU 21 HG2 GLU 21 -3.760 3.950 -4.313 170 HG3 GLU 21 HG1 GLU 21 -5.095 4.030 -3.161 171 H LYS 22 HN LYS 22 -2.848 5.311 0.493 172 HA LYS 22 HA LYS 22 -0.602 7.080 0.493 173 HB2 LYS 22 HB2 LYS 22 -2.644 7.527 1.804 174 HB3 LYS 22 HB1 LYS 22 -2.297 6.126 2.805 175 HG2 LYS 22 HG2 LYS 22 -1.647 8.158 3.936 176 HG3 LYS 22 HG1 LYS 22 -0.224 7.187 3.560 177 HD2 LYS 22 HD2 LYS 22 0.211 9.530 3.099 178 HD3 LYS 22 HD1 LYS 22 0.206 8.606 1.598 179 HE2 LYS 22 HE2 LYS 22 -0.975 10.713 1.315 180 HE3 LYS 22 HE1 LYS 22 -2.079 9.352 1.146 181 HZ1 LYS 22 HZ1 LYS 22 -2.971 11.195 2.492 182 HZ2 LYS 22 HZ2 LYS 22 -1.753 10.933 3.637 183 HZ3 LYS 22 HZ3 LYS 22 -2.910 9.734 3.338 184 H GLU 23 HN GLU 23 -1.336 3.920 1.886 185 HA GLU 23 HA GLU 23 1.147 3.530 3.187 186 HB2 GLU 23 HB2 GLU 23 -0.785 1.490 2.060 187 HB3 GLU 23 HB1 GLU 23 0.543 1.124 3.150 188 HG2 GLU 23 HG2 GLU 23 -1.852 2.841 3.782 189 HG3 GLU 23 HG1 GLU 23 -1.575 1.182 4.327 190 H LEU 24 HN LEU 24 -0.047 2.898 -0.030 191 HA LEU 24 HA LEU 24 2.148 1.435 -1.019 192 HB2 LEU 24 HB2 LEU 24 -0.126 1.615 -2.076 193 HB3 LEU 24 HB1 LEU 24 0.292 3.243 -2.575 194 HG LEU 24 HG LEU 24 2.166 2.336 -3.913 195 HD11 LEU 24 HD11 LEU 24 2.298 -0.045 -4.353 196 HD12 LEU 24 HD12 LEU 24 0.983 -0.349 -3.218 197 HD13 LEU 24 HD13 LEU 24 2.525 0.275 -2.633 198 HD21 LEU 24 HD21 LEU 24 -0.535 1.163 -4.549 199 HD22 LEU 24 HD22 LEU 24 0.781 1.430 -5.692 200 HD23 LEU 24 HD23 LEU 24 -0.009 2.805 -4.920 201 H ALA 25 HN ALA 25 1.398 4.878 -0.925 202 HA ALA 25 HA ALA 25 3.594 5.819 -2.371 203 HB1 ALA 25 HB1 ALA 25 3.195 7.943 -1.266 204 HB2 ALA 25 HB2 ALA 25 2.199 7.139 -0.052 205 HB3 ALA 25 HB3 ALA 25 1.666 7.198 -1.732 206 H ALA 26 HN ALA 26 3.208 5.021 1.038 207 HA ALA 26 HA ALA 26 5.782 5.826 1.879 208 HB1 ALA 26 HB1 ALA 26 3.976 3.716 3.052 209 HB2 ALA 26 HB2 ALA 26 3.932 5.435 3.437 210 HB3 ALA 26 HB3 ALA 26 5.348 4.473 3.860 211 H TYR 27 HN TYR 27 4.453 2.773 0.746 212 HA TYR 27 HA TYR 27 6.776 1.226 1.100 213 HB2 TYR 27 HB2 TYR 27 4.704 0.082 0.849 214 HB3 TYR 27 HB1 TYR 27 4.363 0.893 -0.680 215 HD1 TYR 27 HD1 TYR 27 6.700 -1.497 0.923 216 HD2 TYR 27 HD2 TYR 27 4.981 -0.094 -2.692 217 HE1 TYR 27 HE1 TYR 27 7.755 -3.361 -0.291 218 HE2 TYR 27 HE2 TYR 27 6.014 -1.955 -3.924 219 HH TYR 27 HH TYR 27 7.441 -4.629 -2.336 220 H GLU 28 HN GLU 28 5.475 2.837 -1.811 221 HA GLU 28 HA GLU 28 7.569 1.976 -3.492 222 HB2 GLU 28 HB2 GLU 28 5.692 4.325 -3.764 223 HB3 GLU 28 HB1 GLU 28 6.812 3.814 -5.019 224 HG2 GLU 28 HG2 GLU 28 5.693 1.589 -5.031 225 HG3 GLU 28 HG1 GLU 28 4.495 2.234 -3.903 226 H LYS 29 HN LYS 29 7.343 4.558 -1.212 227 HA LYS 29 HA LYS 29 9.487 6.147 -2.145 228 HB2 LYS 29 HB2 LYS 29 7.811 6.810 -0.374 229 HB3 LYS 29 HB1 LYS 29 8.649 5.736 0.732 230 HG2 LYS 29 HG2 LYS 29 9.363 8.001 1.109 231 HG3 LYS 29 HG1 LYS 29 10.698 7.060 0.447 232 HD2 LYS 29 HD2 LYS 29 10.292 8.008 -1.768 233 HD3 LYS 29 HD1 LYS 29 8.917 8.918 -1.140 234 HE2 LYS 29 HE2 LYS 29 10.834 10.372 -1.310 235 HE3 LYS 29 HE1 LYS 29 10.442 10.111 0.388 236 HZ1 LYS 29 HZ1 LYS 29 12.811 9.976 0.021 237 HZ2 LYS 29 HZ2 LYS 29 12.605 8.755 -1.128 238 HZ3 LYS 29 HZ3 LYS 29 12.220 8.464 0.490 239 H GLU 30 HN GLU 30 9.326 3.599 0.328 240 HA GLU 30 HA GLU 30 12.136 3.435 0.700 241 HB2 GLU 30 HB2 GLU 30 9.958 1.429 1.329 242 HB3 GLU 30 HB1 GLU 30 11.626 1.298 1.865 243 HG2 GLU 30 HG2 GLU 30 11.384 3.383 3.122 244 HG3 GLU 30 HG1 GLU 30 9.707 3.494 2.591 245 H LEU 31 HN LEU 31 9.874 1.879 -1.453 246 HA LEU 31 HA LEU 31 11.501 -0.226 -2.357 247 HB2 LEU 31 HB2 LEU 31 9.050 -0.009 -2.788 248 HB3 LEU 31 HB1 LEU 31 9.406 1.266 -3.941 249 HG LEU 31 HG LEU 31 10.713 -0.362 -5.283 250 HD11 LEU 31 HD11 LEU 31 9.584 -2.357 -3.330 251 HD12 LEU 31 HD12 LEU 31 11.282 -1.906 -3.488 252 HD13 LEU 31 HD13 LEU 31 10.464 -2.742 -4.809 253 HD21 LEU 31 HD21 LEU 31 8.761 -1.561 -6.159 254 HD22 LEU 31 HD22 LEU 31 8.402 0.138 -5.845 255 HD23 LEU 31 HD23 LEU 31 7.846 -1.103 -4.722 256 H ALA 32 HN ALA 32 11.126 3.093 -3.487 257 HA ALA 32 HA ALA 32 12.813 2.934 -5.717 258 HB1 ALA 32 HB1 ALA 32 12.234 5.299 -3.951 259 HB2 ALA 32 HB2 ALA 32 11.286 4.785 -5.344 260 HB3 ALA 32 HB3 ALA 32 12.935 5.367 -5.567 261 H ALA 33 HN ALA 33 13.478 3.492 -2.312 262 HA ALA 33 HA ALA 33 16.253 4.106 -2.743 263 HB1 ALA 33 HB1 ALA 33 16.397 4.146 -0.312 264 HB2 ALA 33 HB2 ALA 33 14.772 3.469 -0.200 265 HB3 ALA 33 HB3 ALA 33 15.011 5.077 -0.879 266 H TYR 34 HN TYR 34 14.379 1.276 -2.405 267 HA TYR 34 HA TYR 34 16.364 -0.443 -1.298 268 HB2 TYR 34 HB2 TYR 34 13.969 -0.959 -1.150 269 HB3 TYR 34 HB1 TYR 34 13.870 -1.069 -2.904 270 HD1 TYR 34 HD1 TYR 34 14.056 -3.140 -3.909 271 HD2 TYR 34 HD2 TYR 34 15.665 -2.589 -0.014 272 HE1 TYR 34 HE1 TYR 34 14.554 -5.544 -3.783 273 HE2 TYR 34 HE2 TYR 34 16.172 -4.996 0.120 274 HH TYR 34 HH TYR 34 16.048 -7.054 -2.590 275 HN1 NH2 35 HN1 NH2 35 18.122 -1.112 -2.278 276 HN2 NH2 35 HN2 NH2 35 18.343 -1.322 -3.978 Start of MODEL 13 1 H1 ACE 0 HA1 ACE 0 16.066 -2.100 3.747 2 H2 ACE 0 HA2 ACE 0 14.682 -2.201 2.663 3 H3 ACE 0 HA3 ACE 0 16.047 -3.284 2.409 4 HA PRO 1 HA PRO 1 13.500 -4.517 1.690 5 HB2 PRO 1 HB2 PRO 1 12.559 -7.091 2.834 6 HB3 PRO 1 HB1 PRO 1 13.161 -6.750 1.203 7 HG2 PRO 1 HG2 PRO 1 14.601 -8.140 2.947 8 HG3 PRO 1 HG1 PRO 1 15.354 -7.012 1.802 9 HD2 PRO 1 HD2 PRO 1 14.826 -6.655 4.722 10 HD3 PRO 1 HD1 PRO 1 16.216 -6.120 3.756 11 HA PRO 2 HA PRO 2 10.059 -3.184 4.286 12 HB2 PRO 2 HB2 PRO 2 8.925 -1.572 2.397 13 HB3 PRO 2 HB1 PRO 2 10.281 -1.064 3.420 14 HG2 PRO 2 HG2 PRO 2 10.252 -1.809 0.579 15 HG3 PRO 2 HG1 PRO 2 11.354 -0.743 1.464 16 HD2 PRO 2 HD2 PRO 2 11.871 -3.387 0.669 17 HD3 PRO 2 HD1 PRO 2 12.839 -2.417 1.792 18 H LYS 3 HN LYS 3 7.928 -3.814 4.387 19 HA LYS 3 HA LYS 3 7.136 -5.809 2.408 20 HB2 LYS 3 HB2 LYS 3 7.056 -6.420 4.799 21 HB3 LYS 3 HB1 LYS 3 5.918 -5.116 5.090 22 HG2 LYS 3 HG2 LYS 3 4.269 -6.199 3.684 23 HG3 LYS 3 HG1 LYS 3 5.415 -7.481 3.297 24 HD2 LYS 3 HD2 LYS 3 4.119 -8.447 4.959 25 HD3 LYS 3 HD1 LYS 3 5.509 -7.848 5.858 26 HE2 LYS 3 HE2 LYS 3 2.908 -6.350 5.582 27 HE3 LYS 3 HE1 LYS 3 3.285 -7.419 6.928 28 HZ1 LYS 3 HZ1 LYS 3 4.671 -4.903 6.198 29 HZ2 LYS 3 HZ2 LYS 3 5.243 -5.977 7.368 30 HZ3 LYS 3 HZ3 LYS 3 3.757 -5.205 7.586 31 H LYS 4 HN LYS 4 5.290 -5.625 1.154 32 HA LYS 4 HA LYS 4 4.219 -2.929 0.944 33 HB2 LYS 4 HB2 LYS 4 4.931 -4.204 -1.096 34 HB3 LYS 4 HB1 LYS 4 3.632 -5.352 -0.777 35 HG2 LYS 4 HG2 LYS 4 2.016 -3.445 -0.957 36 HG3 LYS 4 HG1 LYS 4 3.363 -2.438 -1.491 37 HD2 LYS 4 HD2 LYS 4 2.269 -3.190 -3.451 38 HD3 LYS 4 HD1 LYS 4 3.752 -4.135 -3.317 39 HE2 LYS 4 HE2 LYS 4 1.948 -5.607 -3.930 40 HE3 LYS 4 HE1 LYS 4 2.427 -5.965 -2.272 41 HZ1 LYS 4 HZ1 LYS 4 0.093 -4.303 -3.071 42 HZ2 LYS 4 HZ2 LYS 4 0.546 -4.670 -1.480 43 HZ3 LYS 4 HZ3 LYS 4 0.023 -5.901 -2.515 44 HA PRO 5 HA PRO 5 0.496 -4.062 3.230 45 HB2 PRO 5 HB2 PRO 5 -0.992 -1.948 2.198 46 HB3 PRO 5 HB1 PRO 5 -0.004 -1.876 3.668 47 HG2 PRO 5 HG2 PRO 5 0.615 -0.915 0.934 48 HG3 PRO 5 HG1 PRO 5 1.058 -0.228 2.507 49 HD2 PRO 5 HD2 PRO 5 2.830 -1.580 0.998 50 HD3 PRO 5 HD1 PRO 5 2.858 -1.633 2.775 51 H LYS 6 HN LYS 6 -1.599 -4.819 2.636 52 HA LYS 6 HA LYS 6 -1.577 -5.939 -0.040 53 HB2 LYS 6 HB2 LYS 6 -3.343 -6.466 2.349 54 HB3 LYS 6 HB1 LYS 6 -3.448 -7.334 0.821 55 HG2 LYS 6 HG2 LYS 6 -1.213 -8.186 1.101 56 HG3 LYS 6 HG1 LYS 6 -0.999 -7.228 2.563 57 HD2 LYS 6 HD2 LYS 6 -2.794 -8.487 3.647 58 HD3 LYS 6 HD1 LYS 6 -2.997 -9.453 2.183 59 HE2 LYS 6 HE2 LYS 6 -1.661 -10.663 3.805 60 HE3 LYS 6 HE1 LYS 6 -0.682 -10.242 2.403 61 HZ1 LYS 6 HZ1 LYS 6 -0.698 -8.799 4.996 62 HZ2 LYS 6 HZ2 LYS 6 0.236 -8.383 3.651 63 HZ3 LYS 6 HZ3 LYS 6 0.514 -9.844 4.456 64 H LYS 7 HN LYS 7 -2.940 -5.490 -1.629 65 HA LYS 7 HA LYS 7 -4.462 -3.072 -1.529 66 HB2 LYS 7 HB2 LYS 7 -3.269 -3.721 -3.573 67 HB3 LYS 7 HB1 LYS 7 -4.218 -5.196 -3.678 68 HG2 LYS 7 HG2 LYS 7 -6.262 -3.790 -3.949 69 HG3 LYS 7 HG1 LYS 7 -5.203 -2.371 -4.038 70 HD2 LYS 7 HD2 LYS 7 -4.111 -3.249 -6.001 71 HD3 LYS 7 HD1 LYS 7 -5.001 -4.768 -5.867 72 HE2 LYS 7 HE2 LYS 7 -6.023 -3.442 -7.585 73 HE3 LYS 7 HE1 LYS 7 -7.111 -3.486 -6.200 74 HZ1 LYS 7 HZ1 LYS 7 -6.983 -1.274 -7.086 75 HZ2 LYS 7 HZ2 LYS 7 -5.301 -1.256 -6.944 76 HZ3 LYS 7 HZ3 LYS 7 -6.264 -1.292 -5.556 77 HA PRO 8 HA PRO 8 -8.238 -5.078 -0.076 78 HB2 PRO 8 HB2 PRO 8 -9.339 -2.402 -0.662 79 HB3 PRO 8 HB1 PRO 8 -9.357 -3.317 0.853 80 HG2 PRO 8 HG2 PRO 8 -7.821 -1.162 0.528 81 HG3 PRO 8 HG1 PRO 8 -7.321 -2.549 1.512 82 HD2 PRO 8 HD2 PRO 8 -6.439 -1.763 -1.220 83 HD3 PRO 8 HD1 PRO 8 -5.513 -2.503 0.107 84 H GLY 9 HN GLY 9 -9.268 -6.354 -1.485 85 HA2 GLY 9 HA2 GLY 9 -10.010 -5.199 -4.097 86 HA3 GLY 9 HA1 GLY 9 -9.497 -6.865 -3.892 87 H ASP 10 HN ASP 10 -10.974 -7.577 -1.647 88 HA ASP 10 HA ASP 10 -13.635 -7.649 -2.857 89 HB2 ASP 10 HB2 ASP 10 -14.050 -9.628 -1.513 90 HB3 ASP 10 HB1 ASP 10 -12.543 -9.821 -2.396 91 H ASN 11 HN ASN 11 -15.293 -6.660 -2.018 92 HA ASN 11 HA ASN 11 -16.489 -5.178 -0.766 93 HB2 ASN 11 HB2 ASN 11 -16.673 -7.323 0.578 94 HB3 ASN 11 HB1 ASN 11 -15.415 -6.679 1.624 95 HD21 ASN 11 HD21 ASN 11 -18.705 -6.260 0.513 96 HD22 ASN 11 HD22 ASN 11 -19.212 -5.222 1.802 97 H ALA 12 HN ALA 12 -14.852 -3.567 -1.491 98 HA ALA 12 HA ALA 12 -13.547 -2.363 0.838 99 HB1 ALA 12 HB1 ALA 12 -11.843 -3.621 -0.382 100 HB2 ALA 12 HB2 ALA 12 -11.544 -1.884 -0.438 101 HB3 ALA 12 HB3 ALA 12 -12.222 -2.708 -1.842 102 H THR 13 HN THR 13 -13.788 -0.247 1.001 103 HA THR 13 HA THR 13 -15.274 1.184 -1.035 104 HB THR 13 HB THR 13 -15.251 3.010 0.700 105 HG1 THR 13 HG1 THR 13 -14.594 2.293 2.828 106 HG21 THR 13 HG21 THR 13 -17.117 1.422 0.477 107 HG22 THR 13 HG22 THR 13 -16.875 1.935 2.146 108 HG23 THR 13 HG23 THR 13 -16.316 0.347 1.623 109 HA PRO 14 HA PRO 14 -11.888 3.504 -2.811 110 HB2 PRO 14 HB2 PRO 14 -13.485 5.932 -2.102 111 HB3 PRO 14 HB1 PRO 14 -12.764 5.477 -3.660 112 HG2 PRO 14 HG2 PRO 14 -15.349 5.236 -3.311 113 HG3 PRO 14 HG1 PRO 14 -14.434 3.964 -4.149 114 HD2 PRO 14 HD2 PRO 14 -15.505 3.970 -1.358 115 HD3 PRO 14 HD1 PRO 14 -15.430 2.642 -2.531 116 H GLU 15 HN GLU 15 -13.288 4.605 0.219 117 HA GLU 15 HA GLU 15 -11.161 6.190 1.134 118 HB2 GLU 15 HB2 GLU 15 -13.389 6.250 2.147 119 HB3 GLU 15 HB1 GLU 15 -13.203 4.590 2.688 120 HG2 GLU 15 HG2 GLU 15 -11.311 5.312 4.105 121 HG3 GLU 15 HG1 GLU 15 -11.640 6.974 3.627 122 H LYS 16 HN LYS 16 -11.778 2.734 1.304 123 HA LYS 16 HA LYS 16 -9.633 2.169 3.103 124 HB2 LYS 16 HB2 LYS 16 -11.649 0.728 2.858 125 HB3 LYS 16 HB1 LYS 16 -11.118 0.306 1.234 126 HG2 LYS 16 HG2 LYS 16 -10.523 -1.480 2.690 127 HG3 LYS 16 HG1 LYS 16 -9.039 -0.639 2.241 128 HD2 LYS 16 HD2 LYS 16 -8.979 -1.149 4.596 129 HD3 LYS 16 HD1 LYS 16 -9.145 0.595 4.390 130 HE2 LYS 16 HE2 LYS 16 -10.610 -0.221 6.161 131 HE3 LYS 16 HE1 LYS 16 -11.546 0.420 4.814 132 HZ1 LYS 16 HZ1 LYS 16 -11.032 -2.447 5.389 133 HZ2 LYS 16 HZ2 LYS 16 -11.867 -1.869 4.040 134 HZ3 LYS 16 HZ3 LYS 16 -12.501 -1.631 5.587 135 H LEU 17 HN LEU 17 -10.101 2.165 -0.376 136 HA LEU 17 HA LEU 17 -7.560 1.107 -1.048 137 HB2 LEU 17 HB2 LEU 17 -9.663 2.611 -2.532 138 HB3 LEU 17 HB1 LEU 17 -8.065 2.481 -3.241 139 HG LEU 17 HG LEU 17 -9.452 0.767 -4.172 140 HD11 LEU 17 HD11 LEU 17 -7.134 0.152 -3.732 141 HD12 LEU 17 HD12 LEU 17 -8.207 -1.238 -3.592 142 HD13 LEU 17 HD13 LEU 17 -7.594 -0.451 -2.140 143 HD21 LEU 17 HD21 LEU 17 -10.553 -0.935 -2.838 144 HD22 LEU 17 HD22 LEU 17 -11.143 0.671 -2.404 145 HD23 LEU 17 HD23 LEU 17 -9.992 -0.160 -1.356 146 H ALA 18 HN ALA 18 -8.764 4.369 -0.514 147 HA ALA 18 HA ALA 18 -6.501 5.797 -1.308 148 HB1 ALA 18 HB1 ALA 18 -7.366 7.604 0.037 149 HB2 ALA 18 HB2 ALA 18 -8.404 6.483 0.918 150 HB3 ALA 18 HB3 ALA 18 -8.696 6.794 -0.792 151 H ALA 19 HN ALA 19 -7.367 4.347 1.789 152 HA ALA 19 HA ALA 19 -5.148 5.127 3.282 153 HB1 ALA 19 HB1 ALA 19 -7.124 4.056 4.249 154 HB2 ALA 19 HB2 ALA 19 -5.643 3.219 4.713 155 HB3 ALA 19 HB3 ALA 19 -6.683 2.542 3.459 156 H TYR 20 HN TYR 20 -5.651 2.349 1.176 157 HA TYR 20 HA TYR 20 -3.141 1.143 1.577 158 HB2 TYR 20 HB2 TYR 20 -4.905 -0.146 0.574 159 HB3 TYR 20 HB1 TYR 20 -5.069 1.008 -0.743 160 HD1 TYR 20 HD1 TYR 20 -4.001 0.578 -2.754 161 HD2 TYR 20 HD2 TYR 20 -2.553 -1.284 0.778 162 HE1 TYR 20 HE1 TYR 20 -2.408 -0.725 -4.106 163 HE2 TYR 20 HE2 TYR 20 -0.963 -2.597 -0.564 164 HH TYR 20 HH TYR 20 -0.343 -1.932 -3.871 165 H GLU 21 HN GLU 21 -4.290 3.383 -0.935 166 HA GLU 21 HA GLU 21 -1.885 3.420 -2.383 167 HB2 GLU 21 HB2 GLU 21 -4.044 5.527 -2.207 168 HB3 GLU 21 HB1 GLU 21 -2.732 5.545 -3.375 169 HG2 GLU 21 HG2 GLU 21 -3.594 3.234 -4.084 170 HG3 GLU 21 HG1 GLU 21 -5.049 3.654 -3.182 171 H LYS 22 HN LYS 22 -2.942 5.276 0.402 172 HA LYS 22 HA LYS 22 -0.867 7.180 0.368 173 HB2 LYS 22 HB2 LYS 22 -2.838 7.498 1.750 174 HB3 LYS 22 HB1 LYS 22 -2.449 6.064 2.691 175 HG2 LYS 22 HG2 LYS 22 -0.403 7.168 3.499 176 HG3 LYS 22 HG1 LYS 22 -0.834 8.615 2.586 177 HD2 LYS 22 HD2 LYS 22 -2.484 7.379 4.795 178 HD3 LYS 22 HD1 LYS 22 -1.446 8.794 4.964 179 HE2 LYS 22 HE2 LYS 22 -2.807 10.003 3.341 180 HE3 LYS 22 HE1 LYS 22 -3.826 8.582 3.121 181 HZ1 LYS 22 HZ1 LYS 22 -4.539 8.748 5.398 182 HZ2 LYS 22 HZ2 LYS 22 -4.803 10.227 4.625 183 HZ3 LYS 22 HZ3 LYS 22 -3.496 10.048 5.679 184 H GLU 23 HN GLU 23 -1.161 4.017 1.928 185 HA GLU 23 HA GLU 23 1.466 4.110 3.052 186 HB2 GLU 23 HB2 GLU 23 -0.460 1.812 2.649 187 HB3 GLU 23 HB1 GLU 23 1.074 1.675 3.506 188 HG2 GLU 23 HG2 GLU 23 0.262 3.447 5.070 189 HG3 GLU 23 HG1 GLU 23 -1.314 3.332 4.276 190 H LEU 24 HN LEU 24 0.044 2.950 0.098 191 HA LEU 24 HA LEU 24 2.198 1.421 -0.870 192 HB2 LEU 24 HB2 LEU 24 -0.089 1.452 -1.857 193 HB3 LEU 24 HB1 LEU 24 0.223 3.069 -2.462 194 HG LEU 24 HG LEU 24 2.073 2.179 -3.843 195 HD11 LEU 24 HD11 LEU 24 2.610 0.221 -2.479 196 HD12 LEU 24 HD12 LEU 24 2.299 -0.220 -4.159 197 HD13 LEU 24 HD13 LEU 24 1.069 -0.514 -2.928 198 HD21 LEU 24 HD21 LEU 24 0.662 1.119 -5.507 199 HD22 LEU 24 HD22 LEU 24 -0.179 2.478 -4.759 200 HD23 LEU 24 HD23 LEU 24 -0.582 0.825 -4.292 201 H ALA 25 HN ALA 25 1.408 4.851 -1.157 202 HA ALA 25 HA ALA 25 3.550 5.621 -2.778 203 HB1 ALA 25 HB1 ALA 25 3.167 7.875 -1.816 204 HB2 ALA 25 HB2 ALA 25 2.054 7.144 -0.659 205 HB3 ALA 25 HB3 ALA 25 1.694 7.090 -2.382 206 H ALA 26 HN ALA 26 3.277 5.321 0.732 207 HA ALA 26 HA ALA 26 5.864 6.284 1.344 208 HB1 ALA 26 HB1 ALA 26 4.040 6.121 2.992 209 HB2 ALA 26 HB2 ALA 26 5.517 5.326 3.537 210 HB3 ALA 26 HB3 ALA 26 4.169 4.363 2.931 211 H TYR 27 HN TYR 27 4.553 3.082 0.712 212 HA TYR 27 HA TYR 27 6.904 1.611 1.178 213 HB2 TYR 27 HB2 TYR 27 4.858 0.406 1.071 214 HB3 TYR 27 HB1 TYR 27 4.462 1.075 -0.513 215 HD1 TYR 27 HD1 TYR 27 6.649 -1.304 1.269 216 HD2 TYR 27 HD2 TYR 27 5.270 0.082 -2.500 217 HE1 TYR 27 HE1 TYR 27 7.686 -3.258 0.181 218 HE2 TYR 27 HE2 TYR 27 6.293 -1.863 -3.604 219 HH TYR 27 HH TYR 27 8.004 -3.503 -3.243 220 H GLU 28 HN GLU 28 5.552 2.988 -1.815 221 HA GLU 28 HA GLU 28 7.568 2.026 -3.519 222 HB2 GLU 28 HB2 GLU 28 5.791 4.451 -3.798 223 HB3 GLU 28 HB1 GLU 28 6.827 3.835 -5.076 224 HG2 GLU 28 HG2 GLU 28 5.595 1.701 -5.016 225 HG3 GLU 28 HG1 GLU 28 4.510 2.384 -3.800 226 H LYS 29 HN LYS 29 7.439 4.778 -1.398 227 HA LYS 29 HA LYS 29 9.666 6.200 -2.371 228 HB2 LYS 29 HB2 LYS 29 8.157 7.187 -0.738 229 HB3 LYS 29 HB1 LYS 29 8.563 5.942 0.436 230 HG2 LYS 29 HG2 LYS 29 10.868 6.779 0.516 231 HG3 LYS 29 HG1 LYS 29 10.442 8.047 -0.635 232 HD2 LYS 29 HD2 LYS 29 10.438 8.919 1.636 233 HD3 LYS 29 HD1 LYS 29 8.805 8.940 0.973 234 HE2 LYS 29 HE2 LYS 29 8.742 8.164 3.258 235 HE3 LYS 29 HE1 LYS 29 8.325 6.836 2.179 236 HZ1 LYS 29 HZ1 LYS 29 10.635 6.050 2.387 237 HZ2 LYS 29 HZ2 LYS 29 9.821 6.067 3.867 238 HZ3 LYS 29 HZ3 LYS 29 10.941 7.278 3.506 239 H GLU 30 HN GLU 30 9.381 3.720 0.157 240 HA GLU 30 HA GLU 30 12.175 3.524 0.620 241 HB2 GLU 30 HB2 GLU 30 9.927 1.600 1.240 242 HB3 GLU 30 HB1 GLU 30 11.591 1.349 1.735 243 HG2 GLU 30 HG2 GLU 30 11.472 3.514 2.974 244 HG3 GLU 30 HG1 GLU 30 9.750 3.559 2.599 245 H LEU 31 HN LEU 31 9.959 2.001 -1.583 246 HA LEU 31 HA LEU 31 11.608 -0.113 -2.462 247 HB2 LEU 31 HB2 LEU 31 9.163 0.061 -2.890 248 HB3 LEU 31 HB1 LEU 31 9.480 1.373 -4.010 249 HG LEU 31 HG LEU 31 10.833 -0.212 -5.387 250 HD11 LEU 31 HD11 LEU 31 11.379 -1.820 -3.654 251 HD12 LEU 31 HD12 LEU 31 10.535 -2.609 -4.988 252 HD13 LEU 31 HD13 LEU 31 9.674 -2.247 -3.492 253 HD21 LEU 31 HD21 LEU 31 8.881 -1.375 -6.317 254 HD22 LEU 31 HD22 LEU 31 8.546 0.323 -5.977 255 HD23 LEU 31 HD23 LEU 31 7.950 -0.928 -4.887 256 H ALA 32 HN ALA 32 11.116 3.181 -3.674 257 HA ALA 32 HA ALA 32 12.857 3.049 -5.860 258 HB1 ALA 32 HB1 ALA 32 12.832 5.471 -5.811 259 HB2 ALA 32 HB2 ALA 32 12.177 5.448 -4.174 260 HB3 ALA 32 HB3 ALA 32 11.214 4.833 -5.518 261 H ALA 33 HN ALA 33 13.426 3.851 -2.470 262 HA ALA 33 HA ALA 33 16.182 4.480 -2.808 263 HB1 ALA 33 HB1 ALA 33 14.829 5.279 -0.914 264 HB2 ALA 33 HB2 ALA 33 16.294 4.447 -0.397 265 HB3 ALA 33 HB3 ALA 33 14.737 3.626 -0.309 266 H TYR 34 HN TYR 34 14.378 1.560 -2.331 267 HA TYR 34 HA TYR 34 16.466 -0.114 -1.408 268 HB2 TYR 34 HB2 TYR 34 14.018 -0.618 -1.238 269 HB3 TYR 34 HB1 TYR 34 13.991 -0.887 -2.976 270 HD1 TYR 34 HD1 TYR 34 15.471 -2.104 0.185 271 HD2 TYR 34 HD2 TYR 34 14.544 -2.992 -3.865 272 HE1 TYR 34 HE1 TYR 34 16.060 -4.459 0.574 273 HE2 TYR 34 HE2 TYR 34 15.127 -5.353 -3.488 274 HH TYR 34 HH TYR 34 16.495 -6.686 -1.941 275 HN1 NH2 35 HN1 NH2 35 15.135 0.523 -4.614 276 HN2 NH2 35 HN2 NH2 35 16.459 -0.144 -5.505 Start of MODEL 14 1 H1 ACE 0 HA1 ACE 0 15.827 -3.007 3.458 2 H2 ACE 0 HA2 ACE 0 14.296 -2.766 2.620 3 H3 ACE 0 HA3 ACE 0 15.499 -3.843 1.913 4 HA PRO 1 HA PRO 1 13.023 -4.878 1.160 5 HB2 PRO 1 HB2 PRO 1 11.475 -7.166 1.619 6 HB3 PRO 1 HB1 PRO 1 12.847 -7.067 0.501 7 HG2 PRO 1 HG2 PRO 1 12.738 -8.129 3.267 8 HG3 PRO 1 HG1 PRO 1 13.664 -8.699 1.863 9 HD2 PRO 1 HD2 PRO 1 14.851 -7.318 3.835 10 HD3 PRO 1 HD1 PRO 1 15.325 -7.096 2.137 11 HA PRO 2 HA PRO 2 10.073 -3.097 4.035 12 HB2 PRO 2 HB2 PRO 2 8.897 -1.428 2.222 13 HB3 PRO 2 HB1 PRO 2 10.445 -1.069 3.006 14 HG2 PRO 2 HG2 PRO 2 9.900 -2.042 0.268 15 HG3 PRO 2 HG1 PRO 2 11.174 -0.961 0.858 16 HD2 PRO 2 HD2 PRO 2 11.525 -3.635 0.258 17 HD3 PRO 2 HD1 PRO 2 12.586 -2.688 1.321 18 H LYS 3 HN LYS 3 7.860 -3.333 4.404 19 HA LYS 3 HA LYS 3 6.701 -5.510 2.869 20 HB2 LYS 3 HB2 LYS 3 5.670 -4.204 5.392 21 HB3 LYS 3 HB1 LYS 3 5.129 -5.729 4.703 22 HG2 LYS 3 HG2 LYS 3 7.854 -5.154 5.848 23 HG3 LYS 3 HG1 LYS 3 6.582 -6.123 6.593 24 HD2 LYS 3 HD2 LYS 3 6.723 -7.743 4.794 25 HD3 LYS 3 HD1 LYS 3 7.922 -6.752 3.962 26 HE2 LYS 3 HE2 LYS 3 8.270 -8.000 6.681 27 HE3 LYS 3 HE1 LYS 3 8.930 -8.638 5.178 28 HZ1 LYS 3 HZ1 LYS 3 10.208 -6.578 4.934 29 HZ2 LYS 3 HZ2 LYS 3 10.594 -7.390 6.366 30 HZ3 LYS 3 HZ3 LYS 3 9.604 -6.023 6.414 31 H LYS 4 HN LYS 4 5.300 -5.185 1.312 32 HA LYS 4 HA LYS 4 4.238 -2.548 0.838 33 HB2 LYS 4 HB2 LYS 4 5.085 -3.936 -1.029 34 HB3 LYS 4 HB1 LYS 4 3.830 -5.129 -0.697 35 HG2 LYS 4 HG2 LYS 4 2.116 -3.439 -1.226 36 HG3 LYS 4 HG1 LYS 4 3.398 -2.293 -1.627 37 HD2 LYS 4 HD2 LYS 4 4.197 -3.818 -3.379 38 HD3 LYS 4 HD1 LYS 4 2.895 -4.940 -2.985 39 HE2 LYS 4 HE2 LYS 4 1.239 -3.255 -3.592 40 HE3 LYS 4 HE1 LYS 4 2.522 -2.101 -3.952 41 HZ1 LYS 4 HZ1 LYS 4 3.305 -3.617 -5.693 42 HZ2 LYS 4 HZ2 LYS 4 1.717 -3.110 -5.969 43 HZ3 LYS 4 HZ3 LYS 4 2.013 -4.661 -5.371 44 HA PRO 5 HA PRO 5 0.303 -3.386 2.851 45 HB2 PRO 5 HB2 PRO 5 -1.016 -1.295 1.620 46 HB3 PRO 5 HB1 PRO 5 -0.063 -1.135 3.108 47 HG2 PRO 5 HG2 PRO 5 0.691 -0.488 0.309 48 HG3 PRO 5 HG1 PRO 5 1.069 0.375 1.811 49 HD2 PRO 5 HD2 PRO 5 2.886 -1.176 0.587 50 HD3 PRO 5 HD1 PRO 5 2.800 -1.043 2.358 51 H LYS 6 HN LYS 6 -1.426 -4.544 2.187 52 HA LYS 6 HA LYS 6 -1.385 -5.468 -0.543 53 HB2 LYS 6 HB2 LYS 6 -3.202 -6.218 1.755 54 HB3 LYS 6 HB1 LYS 6 -3.105 -7.060 0.214 55 HG2 LYS 6 HG2 LYS 6 -0.892 -6.813 2.243 56 HG3 LYS 6 HG1 LYS 6 -1.876 -8.244 1.946 57 HD2 LYS 6 HD2 LYS 6 -0.059 -6.936 -0.079 58 HD3 LYS 6 HD1 LYS 6 0.347 -8.363 0.874 59 HE2 LYS 6 HE2 LYS 6 -1.492 -9.586 -0.138 60 HE3 LYS 6 HE1 LYS 6 -1.961 -8.155 -1.056 61 HZ1 LYS 6 HZ1 LYS 6 -0.668 -9.729 -2.376 62 HZ2 LYS 6 HZ2 LYS 6 0.637 -9.566 -1.312 63 HZ3 LYS 6 HZ3 LYS 6 0.126 -8.242 -2.230 64 H LYS 7 HN LYS 7 -2.701 -4.872 -2.128 65 HA LYS 7 HA LYS 7 -4.420 -2.624 -1.779 66 HB2 LYS 7 HB2 LYS 7 -3.156 -3.015 -3.877 67 HB3 LYS 7 HB1 LYS 7 -4.107 -4.464 -4.166 68 HG2 LYS 7 HG2 LYS 7 -6.139 -3.089 -4.324 69 HG3 LYS 7 HG1 LYS 7 -5.153 -1.634 -4.095 70 HD2 LYS 7 HD2 LYS 7 -3.925 -2.108 -6.128 71 HD3 LYS 7 HD1 LYS 7 -4.796 -3.628 -6.339 72 HE2 LYS 7 HE2 LYS 7 -5.758 -1.987 -7.804 73 HE3 LYS 7 HE1 LYS 7 -6.909 -2.326 -6.514 74 HZ1 LYS 7 HZ1 LYS 7 -6.158 -0.295 -5.396 75 HZ2 LYS 7 HZ2 LYS 7 -6.786 0.026 -6.930 76 HZ3 LYS 7 HZ3 LYS 7 -5.117 0.034 -6.686 77 HA PRO 8 HA PRO 8 -7.940 -5.005 -0.337 78 HB2 PRO 8 HB2 PRO 8 -9.297 -2.452 -1.040 79 HB3 PRO 8 HB1 PRO 8 -9.338 -3.368 0.477 80 HG2 PRO 8 HG2 PRO 8 -7.959 -1.112 0.276 81 HG3 PRO 8 HG1 PRO 8 -7.374 -2.485 1.235 82 HD2 PRO 8 HD2 PRO 8 -6.458 -1.519 -1.424 83 HD3 PRO 8 HD1 PRO 8 -5.530 -2.265 -0.101 84 H GLY 9 HN GLY 9 -8.751 -6.473 -1.695 85 HA2 GLY 9 HA2 GLY 9 -10.123 -5.524 -4.113 86 HA3 GLY 9 HA1 GLY 9 -8.906 -6.781 -4.257 87 H ASP 10 HN ASP 10 -10.678 -6.884 -1.370 88 HA ASP 10 HA ASP 10 -12.311 -9.084 -2.441 89 HB2 ASP 10 HB2 ASP 10 -10.803 -9.753 -0.629 90 HB3 ASP 10 HB1 ASP 10 -11.500 -8.522 0.419 91 H ASN 11 HN ASN 11 -12.551 -6.700 0.186 92 HA ASN 11 HA ASN 11 -14.958 -5.572 -0.861 93 HB2 ASN 11 HB2 ASN 11 -15.891 -7.636 0.128 94 HB3 ASN 11 HB1 ASN 11 -15.181 -7.203 1.680 95 HD21 ASN 11 HD21 ASN 11 -17.198 -7.145 2.682 96 HD22 ASN 11 HD22 ASN 11 -18.327 -5.863 2.404 97 H ALA 12 HN ALA 12 -13.865 -3.636 -0.647 98 HA ALA 12 HA ALA 12 -13.752 -2.604 2.080 99 HB1 ALA 12 HB1 ALA 12 -11.481 -3.355 1.576 100 HB2 ALA 12 HB2 ALA 12 -11.563 -1.601 1.730 101 HB3 ALA 12 HB3 ALA 12 -11.465 -2.343 0.133 102 H THR 13 HN THR 13 -13.783 -0.290 2.182 103 HA THR 13 HA THR 13 -15.455 0.847 0.157 104 HB THR 13 HB THR 13 -15.340 2.894 1.584 105 HG1 THR 13 HG1 THR 13 -14.275 2.676 3.615 106 HG21 THR 13 HG21 THR 13 -16.597 1.942 3.452 107 HG22 THR 13 HG22 THR 13 -16.013 0.332 3.030 108 HG23 THR 13 HG23 THR 13 -17.075 1.203 1.924 109 HA PRO 14 HA PRO 14 -12.576 2.982 -2.473 110 HB2 PRO 14 HB2 PRO 14 -14.088 5.464 -1.751 111 HB3 PRO 14 HB1 PRO 14 -13.651 4.840 -3.356 112 HG2 PRO 14 HG2 PRO 14 -16.116 4.601 -2.507 113 HG3 PRO 14 HG1 PRO 14 -15.322 3.247 -3.345 114 HD2 PRO 14 HD2 PRO 14 -15.867 3.582 -0.419 115 HD3 PRO 14 HD1 PRO 14 -15.951 2.120 -1.423 116 H GLU 15 HN GLU 15 -13.360 4.415 0.639 117 HA GLU 15 HA GLU 15 -11.149 6.147 0.829 118 HB2 GLU 15 HB2 GLU 15 -13.166 6.327 2.250 119 HB3 GLU 15 HB1 GLU 15 -12.712 4.834 3.056 120 HG2 GLU 15 HG2 GLU 15 -10.666 5.899 3.863 121 HG3 GLU 15 HG1 GLU 15 -11.145 7.397 3.075 122 H LYS 16 HN LYS 16 -11.594 2.746 1.568 123 HA LYS 16 HA LYS 16 -9.147 2.458 3.002 124 HB2 LYS 16 HB2 LYS 16 -11.092 0.928 3.258 125 HB3 LYS 16 HB1 LYS 16 -10.804 0.333 1.627 126 HG2 LYS 16 HG2 LYS 16 -9.910 -1.207 3.270 127 HG3 LYS 16 HG1 LYS 16 -8.600 -0.488 2.330 128 HD2 LYS 16 HD2 LYS 16 -8.078 1.034 4.119 129 HD3 LYS 16 HD1 LYS 16 -9.483 0.498 5.039 130 HE2 LYS 16 HE2 LYS 16 -7.380 -0.470 5.871 131 HE3 LYS 16 HE1 LYS 16 -8.512 -1.699 5.311 132 HZ1 LYS 16 HZ1 LYS 16 -7.268 -1.936 3.299 133 HZ2 LYS 16 HZ2 LYS 16 -6.200 -2.079 4.598 134 HZ3 LYS 16 HZ3 LYS 16 -6.250 -0.648 3.703 135 H LEU 17 HN LEU 17 -10.157 2.095 -0.335 136 HA LEU 17 HA LEU 17 -7.707 1.118 -1.341 137 HB2 LEU 17 HB2 LEU 17 -10.034 2.545 -2.570 138 HB3 LEU 17 HB1 LEU 17 -8.570 2.293 -3.501 139 HG LEU 17 HG LEU 17 -10.107 0.567 -4.073 140 HD11 LEU 17 HD11 LEU 17 -8.066 -0.576 -2.183 141 HD12 LEU 17 HD12 LEU 17 -7.762 -0.092 -3.850 142 HD13 LEU 17 HD13 LEU 17 -8.862 -1.426 -3.507 143 HD21 LEU 17 HD21 LEU 17 -11.078 -0.964 -2.453 144 HD22 LEU 17 HD22 LEU 17 -11.557 0.699 -2.114 145 HD23 LEU 17 HD23 LEU 17 -10.311 -0.075 -1.137 146 H ALA 18 HN ALA 18 -8.942 4.356 -0.740 147 HA ALA 18 HA ALA 18 -6.772 5.767 -1.872 148 HB1 ALA 18 HB1 ALA 18 -8.617 6.604 0.357 149 HB2 ALA 18 HB2 ALA 18 -8.939 6.800 -1.365 150 HB3 ALA 18 HB3 ALA 18 -7.603 7.672 -0.613 151 H ALA 19 HN ALA 19 -7.479 4.576 1.367 152 HA ALA 19 HA ALA 19 -5.228 5.483 2.713 153 HB1 ALA 19 HB1 ALA 19 -5.641 3.702 4.294 154 HB2 ALA 19 HB2 ALA 19 -6.663 2.872 3.120 155 HB3 ALA 19 HB3 ALA 19 -7.167 4.426 3.784 156 H TYR 20 HN TYR 20 -5.707 2.557 0.790 157 HA TYR 20 HA TYR 20 -3.170 1.433 1.118 158 HB2 TYR 20 HB2 TYR 20 -4.788 0.066 0.078 159 HB3 TYR 20 HB1 TYR 20 -5.189 1.300 -1.108 160 HD1 TYR 20 HD1 TYR 20 -4.244 1.227 -3.214 161 HD2 TYR 20 HD2 TYR 20 -2.391 -0.927 -0.062 162 HE1 TYR 20 HE1 TYR 20 -2.692 0.221 -4.832 163 HE2 TYR 20 HE2 TYR 20 -0.829 -1.948 -1.673 164 HH TYR 20 HH TYR 20 -0.500 -0.809 -4.877 165 H GLU 21 HN GLU 21 -4.354 3.812 -1.213 166 HA GLU 21 HA GLU 21 -1.983 4.014 -2.714 167 HB2 GLU 21 HB2 GLU 21 -4.152 6.064 -2.237 168 HB3 GLU 21 HB1 GLU 21 -2.876 6.232 -3.430 169 HG2 GLU 21 HG2 GLU 21 -3.709 4.162 -4.529 170 HG3 GLU 21 HG1 GLU 21 -5.051 4.152 -3.383 171 H LYS 22 HN LYS 22 -3.021 5.543 0.264 172 HA LYS 22 HA LYS 22 -0.920 7.456 0.368 173 HB2 LYS 22 HB2 LYS 22 -2.989 7.744 1.643 174 HB3 LYS 22 HB1 LYS 22 -2.620 6.307 2.586 175 HG2 LYS 22 HG2 LYS 22 -2.093 8.224 3.901 176 HG3 LYS 22 HG1 LYS 22 -0.581 7.451 3.426 177 HD2 LYS 22 HD2 LYS 22 -0.328 9.102 1.616 178 HD3 LYS 22 HD1 LYS 22 -1.822 9.884 2.135 179 HE2 LYS 22 HE2 LYS 22 0.725 9.620 3.734 180 HE3 LYS 22 HE1 LYS 22 0.090 11.091 3.001 181 HZ1 LYS 22 HZ1 LYS 22 -1.850 10.908 4.457 182 HZ2 LYS 22 HZ2 LYS 22 -0.416 11.046 5.337 183 HZ3 LYS 22 HZ3 LYS 22 -1.177 9.545 5.197 184 H GLU 23 HN GLU 23 -1.403 4.253 1.824 185 HA GLU 23 HA GLU 23 1.137 4.203 3.105 186 HB2 GLU 23 HB2 GLU 23 -0.738 1.956 2.334 187 HB3 GLU 23 HB1 GLU 23 0.712 1.743 3.311 188 HG2 GLU 23 HG2 GLU 23 -0.233 3.309 4.979 189 HG3 GLU 23 HG1 GLU 23 -1.717 3.379 4.018 190 H LEU 24 HN LEU 24 -0.018 3.369 -0.060 191 HA LEU 24 HA LEU 24 2.210 1.923 -0.994 192 HB2 LEU 24 HB2 LEU 24 0.009 2.104 -2.158 193 HB3 LEU 24 HB1 LEU 24 0.407 3.759 -2.579 194 HG LEU 24 HG LEU 24 2.375 2.926 -3.847 195 HD11 LEU 24 HD11 LEU 24 2.533 0.564 -4.389 196 HD12 LEU 24 HD12 LEU 24 1.164 0.214 -3.335 197 HD13 LEU 24 HD13 LEU 24 2.674 0.811 -2.648 198 HD21 LEU 24 HD21 LEU 24 1.093 2.112 -5.743 199 HD22 LEU 24 HD22 LEU 24 0.249 3.439 -4.943 200 HD23 LEU 24 HD23 LEU 24 -0.279 1.775 -4.688 201 H ALA 25 HN ALA 25 1.485 5.370 -0.890 202 HA ALA 25 HA ALA 25 3.709 6.298 -2.313 203 HB1 ALA 25 HB1 ALA 25 1.763 7.679 -1.746 204 HB2 ALA 25 HB2 ALA 25 3.275 8.437 -1.243 205 HB3 ALA 25 HB3 ALA 25 2.245 7.643 -0.051 206 H ALA 26 HN ALA 26 3.259 5.563 1.106 207 HA ALA 26 HA ALA 26 5.841 6.408 1.930 208 HB1 ALA 26 HB1 ALA 26 3.951 6.192 3.480 209 HB2 ALA 26 HB2 ALA 26 5.348 5.256 4.010 210 HB3 ALA 26 HB3 ALA 26 3.978 4.443 3.253 211 H TYR 27 HN TYR 27 4.467 3.347 0.882 212 HA TYR 27 HA TYR 27 6.744 1.759 1.403 213 HB2 TYR 27 HB2 TYR 27 4.662 0.640 1.103 214 HB3 TYR 27 HB1 TYR 27 4.410 1.391 -0.475 215 HD1 TYR 27 HD1 TYR 27 5.218 0.382 -2.424 216 HD2 TYR 27 HD2 TYR 27 6.537 -1.022 1.359 217 HE1 TYR 27 HE1 TYR 27 6.306 -1.529 -3.527 218 HE2 TYR 27 HE2 TYR 27 7.640 -2.941 0.274 219 HH TYR 27 HH TYR 27 7.449 -4.231 -1.807 220 H GLU 28 HN GLU 28 5.615 3.388 -1.561 221 HA GLU 28 HA GLU 28 7.653 2.394 -3.219 222 HB2 GLU 28 HB2 GLU 28 5.996 4.905 -3.466 223 HB3 GLU 28 HB1 GLU 28 7.094 4.335 -4.715 224 HG2 GLU 28 HG2 GLU 28 5.798 2.212 -4.805 225 HG3 GLU 28 HG1 GLU 28 4.632 2.925 -3.685 226 H LYS 29 HN LYS 29 7.662 4.921 -0.886 227 HA LYS 29 HA LYS 29 9.959 6.329 -1.690 228 HB2 LYS 29 HB2 LYS 29 8.480 7.108 0.117 229 HB3 LYS 29 HB1 LYS 29 8.946 5.726 1.099 230 HG2 LYS 29 HG2 LYS 29 11.315 6.578 0.966 231 HG3 LYS 29 HG1 LYS 29 10.654 8.057 0.268 232 HD2 LYS 29 HD2 LYS 29 10.993 8.325 2.657 233 HD3 LYS 29 HD1 LYS 29 9.270 8.367 2.284 234 HE2 LYS 29 HE2 LYS 29 8.967 6.141 3.077 235 HE3 LYS 29 HE1 LYS 29 10.707 5.880 3.196 236 HZ1 LYS 29 HZ1 LYS 29 9.114 7.771 4.836 237 HZ2 LYS 29 HZ2 LYS 29 10.784 7.556 4.944 238 HZ3 LYS 29 HZ3 LYS 29 9.744 6.293 5.359 239 H GLU 30 HN GLU 30 9.568 3.620 0.560 240 HA GLU 30 HA GLU 30 12.338 3.138 0.897 241 HB2 GLU 30 HB2 GLU 30 9.953 1.346 1.381 242 HB3 GLU 30 HB1 GLU 30 11.595 0.995 1.900 243 HG2 GLU 30 HG2 GLU 30 9.963 3.365 2.765 244 HG3 GLU 30 HG1 GLU 30 10.238 1.900 3.709 245 H LEU 31 HN LEU 31 9.922 1.980 -1.333 246 HA LEU 31 HA LEU 31 11.334 -0.169 -2.463 247 HB2 LEU 31 HB2 LEU 31 8.914 0.314 -2.824 248 HB3 LEU 31 HB1 LEU 31 9.371 1.668 -3.843 249 HG LEU 31 HG LEU 31 10.493 0.082 -5.384 250 HD11 LEU 31 HD11 LEU 31 10.041 -2.299 -5.159 251 HD12 LEU 31 HD12 LEU 31 9.215 -2.002 -3.629 252 HD13 LEU 31 HD13 LEU 31 10.943 -1.690 -3.772 253 HD21 LEU 31 HD21 LEU 31 7.581 -0.452 -4.823 254 HD22 LEU 31 HD22 LEU 31 8.424 -0.831 -6.324 255 HD23 LEU 31 HD23 LEU 31 8.230 0.848 -5.822 256 H ALA 32 HN ALA 32 11.304 3.272 -3.216 257 HA ALA 32 HA ALA 32 12.894 3.204 -5.515 258 HB1 ALA 32 HB1 ALA 32 13.272 5.561 -5.127 259 HB2 ALA 32 HB2 ALA 32 12.711 5.395 -3.462 260 HB3 ALA 32 HB3 ALA 32 11.590 5.149 -4.798 261 H ALA 33 HN ALA 33 13.734 3.328 -2.106 262 HA ALA 33 HA ALA 33 16.541 3.645 -2.559 263 HB1 ALA 33 HB1 ALA 33 16.744 3.297 -0.156 264 HB2 ALA 33 HB2 ALA 33 15.055 2.794 -0.081 265 HB3 ALA 33 HB3 ALA 33 15.464 4.452 -0.521 266 H TYR 34 HN TYR 34 14.343 0.996 -2.372 267 HA TYR 34 HA TYR 34 16.271 -1.035 -1.782 268 HB2 TYR 34 HB2 TYR 34 13.863 -1.293 -1.265 269 HB3 TYR 34 HB1 TYR 34 13.499 -1.257 -2.984 270 HD1 TYR 34 HD1 TYR 34 13.374 -3.245 -4.171 271 HD2 TYR 34 HD2 TYR 34 15.465 -3.176 -0.470 272 HE1 TYR 34 HE1 TYR 34 13.629 -5.689 -4.280 273 HE2 TYR 34 HE2 TYR 34 15.733 -5.623 -0.572 274 HH TYR 34 HH TYR 34 15.052 -7.429 -3.397 275 HN1 NH2 35 HN1 NH2 35 14.945 0.419 -4.651 276 HN2 NH2 35 HN2 NH2 35 15.915 -0.439 -5.792 Start of MODEL 15 1 H1 ACE 0 HA1 ACE 0 15.803 -2.936 4.146 2 H2 ACE 0 HA2 ACE 0 14.369 -2.611 3.177 3 H3 ACE 0 HA3 ACE 0 15.777 -3.332 2.402 4 HA PRO 1 HA PRO 1 13.594 -4.311 1.027 5 HB2 PRO 1 HB2 PRO 1 12.540 -7.098 1.054 6 HB3 PRO 1 HB1 PRO 1 13.204 -6.165 -0.300 7 HG2 PRO 1 HG2 PRO 1 14.569 -8.150 0.806 8 HG3 PRO 1 HG1 PRO 1 15.369 -6.680 0.216 9 HD2 PRO 1 HD2 PRO 1 14.777 -7.504 3.021 10 HD3 PRO 1 HD1 PRO 1 16.169 -6.610 2.379 11 HA PRO 2 HA PRO 2 9.979 -3.811 3.646 12 HB2 PRO 2 HB2 PRO 2 8.786 -1.890 2.124 13 HB3 PRO 2 HB1 PRO 2 10.117 -1.549 3.241 14 HG2 PRO 2 HG2 PRO 2 10.140 -1.765 0.294 15 HG3 PRO 2 HG1 PRO 2 11.125 -0.760 1.369 16 HD2 PRO 2 HD2 PRO 2 11.966 -3.111 0.157 17 HD3 PRO 2 HD1 PRO 2 12.734 -2.349 1.562 18 H LYS 3 HN LYS 3 7.854 -4.494 3.564 19 HA LYS 3 HA LYS 3 7.157 -6.097 1.235 20 HB2 LYS 3 HB2 LYS 3 6.935 -7.081 3.492 21 HB3 LYS 3 HB1 LYS 3 5.781 -5.826 3.919 22 HG2 LYS 3 HG2 LYS 3 4.282 -6.657 2.133 23 HG3 LYS 3 HG1 LYS 3 5.420 -7.973 1.840 24 HD2 LYS 3 HD2 LYS 3 5.105 -8.789 4.104 25 HD3 LYS 3 HD1 LYS 3 4.036 -7.431 4.467 26 HE2 LYS 3 HE2 LYS 3 2.507 -8.218 2.688 27 HE3 LYS 3 HE1 LYS 3 3.551 -9.617 2.449 28 HZ1 LYS 3 HZ1 LYS 3 2.166 -8.946 4.987 29 HZ2 LYS 3 HZ2 LYS 3 3.095 -10.328 4.689 30 HZ3 LYS 3 HZ3 LYS 3 1.635 -10.099 3.870 31 H LYS 4 HN LYS 4 5.273 -5.773 0.016 32 HA LYS 4 HA LYS 4 4.382 -3.079 -0.213 33 HB2 LYS 4 HB2 LYS 4 4.492 -4.716 -2.114 34 HB3 LYS 4 HB1 LYS 4 3.136 -5.579 -1.388 35 HG2 LYS 4 HG2 LYS 4 1.825 -3.430 -1.581 36 HG3 LYS 4 HG1 LYS 4 3.152 -2.813 -2.569 37 HD2 LYS 4 HD2 LYS 4 1.503 -3.665 -4.053 38 HD3 LYS 4 HD1 LYS 4 2.846 -4.809 -4.055 39 HE2 LYS 4 HE2 LYS 4 0.715 -5.989 -3.964 40 HE3 LYS 4 HE1 LYS 4 1.619 -6.238 -2.473 41 HZ1 LYS 4 HZ1 LYS 4 0.247 -4.659 -1.352 42 HZ2 LYS 4 HZ2 LYS 4 -0.770 -5.753 -2.141 43 HZ3 LYS 4 HZ3 LYS 4 -0.526 -4.208 -2.793 44 HA PRO 5 HA PRO 5 1.360 -2.990 3.010 45 HB2 PRO 5 HB2 PRO 5 -0.449 -1.267 1.782 46 HB3 PRO 5 HB1 PRO 5 0.974 -0.770 2.720 47 HG2 PRO 5 HG2 PRO 5 0.645 -1.010 -0.222 48 HG3 PRO 5 HG1 PRO 5 1.509 0.218 0.724 49 HD2 PRO 5 HD2 PRO 5 2.851 -1.709 -0.535 50 HD3 PRO 5 HD1 PRO 5 3.346 -1.154 1.080 51 H LYS 6 HN LYS 6 -0.742 -3.552 3.527 52 HA LYS 6 HA LYS 6 -1.757 -5.832 2.329 53 HB2 LYS 6 HB2 LYS 6 -3.785 -5.356 3.762 54 HB3 LYS 6 HB1 LYS 6 -2.244 -5.367 4.613 55 HG2 LYS 6 HG2 LYS 6 -2.202 -2.888 4.453 56 HG3 LYS 6 HG1 LYS 6 -3.817 -2.950 3.753 57 HD2 LYS 6 HD2 LYS 6 -4.740 -3.838 5.750 58 HD3 LYS 6 HD1 LYS 6 -3.140 -4.142 6.431 59 HE2 LYS 6 HE2 LYS 6 -4.250 -2.142 7.387 60 HE3 LYS 6 HE1 LYS 6 -2.709 -1.784 6.616 61 HZ1 LYS 6 HZ1 LYS 6 -5.358 -1.391 5.336 62 HZ2 LYS 6 HZ2 LYS 6 -3.855 -0.938 4.707 63 HZ3 LYS 6 HZ3 LYS 6 -4.461 -0.169 6.081 64 H LYS 7 HN LYS 7 -2.918 -6.183 0.581 65 HA LYS 7 HA LYS 7 -4.154 -3.987 -0.848 66 HB2 LYS 7 HB2 LYS 7 -2.959 -5.611 -2.192 67 HB3 LYS 7 HB1 LYS 7 -3.873 -6.935 -1.481 68 HG2 LYS 7 HG2 LYS 7 -5.914 -6.100 -2.525 69 HG3 LYS 7 HG1 LYS 7 -5.001 -4.773 -3.252 70 HD2 LYS 7 HD2 LYS 7 -4.398 -7.693 -3.732 71 HD3 LYS 7 HD1 LYS 7 -5.435 -6.721 -4.778 72 HE2 LYS 7 HE2 LYS 7 -2.534 -6.140 -4.160 73 HE3 LYS 7 HE1 LYS 7 -3.134 -6.891 -5.637 74 HZ1 LYS 7 HZ1 LYS 7 -3.867 -4.168 -4.706 75 HZ2 LYS 7 HZ2 LYS 7 -4.345 -4.892 -6.153 76 HZ3 LYS 7 HZ3 LYS 7 -2.721 -4.509 -5.900 77 HA PRO 8 HA PRO 8 -8.063 -4.717 1.274 78 HB2 PRO 8 HB2 PRO 8 -8.978 -2.775 -0.771 79 HB3 PRO 8 HB1 PRO 8 -9.119 -2.697 0.994 80 HG2 PRO 8 HG2 PRO 8 -7.426 -1.133 -0.311 81 HG3 PRO 8 HG1 PRO 8 -7.023 -1.831 1.272 82 HD2 PRO 8 HD2 PRO 8 -6.096 -2.660 -1.443 83 HD3 PRO 8 HD1 PRO 8 -5.202 -2.589 0.094 84 H GLY 9 HN GLY 9 -9.773 -6.007 0.813 85 HA2 GLY 9 HA2 GLY 9 -9.782 -7.436 -1.672 86 HA3 GLY 9 HA1 GLY 9 -10.906 -7.652 -0.339 87 H ASP 10 HN ASP 10 -12.200 -7.884 -2.528 88 HA ASP 10 HA ASP 10 -12.835 -5.539 -3.983 89 HB2 ASP 10 HB2 ASP 10 -13.206 -7.780 -4.913 90 HB3 ASP 10 HB1 ASP 10 -14.442 -8.088 -3.697 91 H ASN 11 HN ASN 11 -14.025 -6.850 -1.011 92 HA ASN 11 HA ASN 11 -16.488 -5.367 -1.033 93 HB2 ASN 11 HB2 ASN 11 -16.873 -6.228 1.180 94 HB3 ASN 11 HB1 ASN 11 -16.249 -7.533 0.181 95 HD21 ASN 11 HD21 ASN 11 -16.242 -7.233 3.071 96 HD22 ASN 11 HD22 ASN 11 -14.584 -7.321 3.564 97 H ALA 12 HN ALA 12 -13.329 -4.478 -0.502 98 HA ALA 12 HA ALA 12 -13.768 -2.582 1.604 99 HB1 ALA 12 HB1 ALA 12 -11.498 -1.811 1.106 100 HB2 ALA 12 HB2 ALA 12 -11.456 -2.864 -0.309 101 HB3 ALA 12 HB3 ALA 12 -11.570 -3.560 1.307 102 H THR 13 HN THR 13 -13.923 -0.378 1.445 103 HA THR 13 HA THR 13 -15.324 0.570 -0.864 104 HB THR 13 HB THR 13 -15.373 2.728 0.416 105 HG1 THR 13 HG1 THR 13 -14.610 2.598 2.608 106 HG21 THR 13 HG21 THR 13 -16.260 0.277 1.936 107 HG22 THR 13 HG22 THR 13 -17.157 1.071 0.643 108 HG23 THR 13 HG23 THR 13 -16.871 1.916 2.164 109 HA PRO 14 HA PRO 14 -12.052 2.612 -3.154 110 HB2 PRO 14 HB2 PRO 14 -13.797 5.034 -2.960 111 HB3 PRO 14 HB1 PRO 14 -13.032 4.313 -4.392 112 HG2 PRO 14 HG2 PRO 14 -15.596 3.981 -4.006 113 HG3 PRO 14 HG1 PRO 14 -14.593 2.615 -4.541 114 HD2 PRO 14 HD2 PRO 14 -15.696 3.176 -1.813 115 HD3 PRO 14 HD1 PRO 14 -15.544 1.629 -2.669 116 H GLU 15 HN GLU 15 -13.501 4.193 -0.365 117 HA GLU 15 HA GLU 15 -11.443 6.034 0.172 118 HB2 GLU 15 HB2 GLU 15 -13.655 6.199 1.210 119 HB3 GLU 15 HB1 GLU 15 -13.376 4.692 2.069 120 HG2 GLU 15 HG2 GLU 15 -11.532 5.734 3.285 121 HG3 GLU 15 HG1 GLU 15 -11.840 7.246 2.439 122 H LYS 16 HN LYS 16 -11.855 2.642 0.947 123 HA LYS 16 HA LYS 16 -9.662 2.483 2.763 124 HB2 LYS 16 HB2 LYS 16 -11.507 0.854 2.782 125 HB3 LYS 16 HB1 LYS 16 -11.052 0.315 1.170 126 HG2 LYS 16 HG2 LYS 16 -10.251 -1.263 2.792 127 HG3 LYS 16 HG1 LYS 16 -8.875 -0.424 2.077 128 HD2 LYS 16 HD2 LYS 16 -8.611 -0.668 4.496 129 HD3 LYS 16 HD1 LYS 16 -8.729 1.029 4.032 130 HE2 LYS 16 HE2 LYS 16 -11.016 1.126 4.757 131 HE3 LYS 16 HE1 LYS 16 -11.048 -0.613 5.047 132 HZ1 LYS 16 HZ1 LYS 16 -9.348 1.336 6.504 133 HZ2 LYS 16 HZ2 LYS 16 -9.435 -0.327 6.804 134 HZ3 LYS 16 HZ3 LYS 16 -10.779 0.656 7.094 135 H LEU 17 HN LEU 17 -10.113 2.097 -0.684 136 HA LEU 17 HA LEU 17 -7.524 1.162 -1.293 137 HB2 LEU 17 HB2 LEU 17 -9.721 2.428 -2.832 138 HB3 LEU 17 HB1 LEU 17 -8.116 2.490 -3.531 139 HG LEU 17 HG LEU 17 -9.321 0.607 -4.433 140 HD11 LEU 17 HD11 LEU 17 -7.230 -0.332 -2.475 141 HD12 LEU 17 HD12 LEU 17 -6.914 0.353 -4.070 142 HD13 LEU 17 HD13 LEU 17 -7.767 -1.182 -3.923 143 HD21 LEU 17 HD21 LEU 17 -9.609 -0.360 -1.593 144 HD22 LEU 17 HD22 LEU 17 -10.099 -1.231 -3.045 145 HD23 LEU 17 HD23 LEU 17 -10.905 0.274 -2.605 146 H ALA 18 HN ALA 18 -8.865 4.384 -0.869 147 HA ALA 18 HA ALA 18 -6.649 5.869 -1.709 148 HB1 ALA 18 HB1 ALA 18 -7.585 7.693 -0.412 149 HB2 ALA 18 HB2 ALA 18 -8.620 6.564 0.461 150 HB3 ALA 18 HB3 ALA 18 -8.867 6.832 -1.264 151 H ALA 19 HN ALA 19 -7.476 4.436 1.396 152 HA ALA 19 HA ALA 19 -5.266 5.342 2.865 153 HB1 ALA 19 HB1 ALA 19 -6.796 2.771 3.195 154 HB2 ALA 19 HB2 ALA 19 -7.253 4.330 3.882 155 HB3 ALA 19 HB3 ALA 19 -5.767 3.537 4.407 156 H TYR 20 HN TYR 20 -5.762 2.449 0.892 157 HA TYR 20 HA TYR 20 -3.261 1.258 1.352 158 HB2 TYR 20 HB2 TYR 20 -4.997 -0.045 0.327 159 HB3 TYR 20 HB1 TYR 20 -5.131 1.090 -1.009 160 HD1 TYR 20 HD1 TYR 20 -3.981 0.675 -2.985 161 HD2 TYR 20 HD2 TYR 20 -2.693 -1.224 0.590 162 HE1 TYR 20 HE1 TYR 20 -2.365 -0.659 -4.283 163 HE2 TYR 20 HE2 TYR 20 -1.077 -2.562 -0.692 164 HH TYR 20 HH TYR 20 -0.326 -1.895 -3.974 165 H GLU 21 HN GLU 21 -4.345 3.536 -1.136 166 HA GLU 21 HA GLU 21 -1.967 3.629 -2.608 167 HB2 GLU 21 HB2 GLU 21 -4.013 5.808 -2.149 168 HB3 GLU 21 HB1 GLU 21 -2.738 5.886 -3.349 169 HG2 GLU 21 HG2 GLU 21 -3.705 3.872 -4.438 170 HG3 GLU 21 HG1 GLU 21 -5.035 3.939 -3.278 171 H LYS 22 HN LYS 22 -2.925 5.239 0.345 172 HA LYS 22 HA LYS 22 -0.799 7.107 0.430 173 HB2 LYS 22 HB2 LYS 22 -2.906 7.293 1.739 174 HB3 LYS 22 HB1 LYS 22 -2.375 5.944 2.731 175 HG2 LYS 22 HG2 LYS 22 -1.980 8.021 3.880 176 HG3 LYS 22 HG1 LYS 22 -0.440 7.269 3.463 177 HD2 LYS 22 HD2 LYS 22 -0.128 8.780 1.627 178 HD3 LYS 22 HD1 LYS 22 -1.761 9.422 1.814 179 HE2 LYS 22 HE2 LYS 22 0.468 9.674 3.834 180 HE3 LYS 22 HE1 LYS 22 -0.061 10.940 2.727 181 HZ1 LYS 22 HZ1 LYS 22 -2.245 10.884 3.779 182 HZ2 LYS 22 HZ2 LYS 22 -1.035 11.238 4.905 183 HZ3 LYS 22 HZ3 LYS 22 -1.715 9.691 4.858 184 H GLU 23 HN GLU 23 -1.278 3.906 1.898 185 HA GLU 23 HA GLU 23 1.305 3.806 3.081 186 HB2 GLU 23 HB2 GLU 23 -0.647 1.602 2.381 187 HB3 GLU 23 HB1 GLU 23 0.847 1.342 3.276 188 HG2 GLU 23 HG2 GLU 23 0.017 2.933 4.999 189 HG3 GLU 23 HG1 GLU 23 -1.518 2.998 4.125 190 H LEU 24 HN LEU 24 -0.015 2.895 -0.011 191 HA LEU 24 HA LEU 24 2.172 1.414 -0.998 192 HB2 LEU 24 HB2 LEU 24 -0.126 1.516 -2.000 193 HB3 LEU 24 HB1 LEU 24 0.249 3.128 -2.578 194 HG LEU 24 HG LEU 24 2.095 2.199 -3.935 195 HD11 LEU 24 HD11 LEU 24 2.262 -0.205 -4.261 196 HD12 LEU 24 HD12 LEU 24 1.010 -0.471 -3.049 197 HD13 LEU 24 HD13 LEU 24 2.562 0.222 -2.578 198 HD21 LEU 24 HD21 LEU 24 0.688 1.199 -5.635 199 HD22 LEU 24 HD22 LEU 24 -0.145 2.558 -4.880 200 HD23 LEU 24 HD23 LEU 24 -0.580 0.905 -4.445 201 H ALA 25 HN ALA 25 1.405 4.849 -1.013 202 HA ALA 25 HA ALA 25 3.531 5.741 -2.606 203 HB1 ALA 25 HB1 ALA 25 1.619 7.137 -1.985 204 HB2 ALA 25 HB2 ALA 25 3.149 7.914 -1.576 205 HB3 ALA 25 HB3 ALA 25 2.180 7.152 -0.313 206 H ALA 26 HN ALA 26 3.281 5.143 0.864 207 HA ALA 26 HA ALA 26 5.877 6.004 1.553 208 HB1 ALA 26 HB1 ALA 26 4.110 5.688 3.213 209 HB2 ALA 26 HB2 ALA 26 5.547 4.751 3.621 210 HB3 ALA 26 HB3 ALA 26 4.140 3.952 2.916 211 H TYR 27 HN TYR 27 4.548 2.905 0.557 212 HA TYR 27 HA TYR 27 6.883 1.378 0.909 213 HB2 TYR 27 HB2 TYR 27 4.798 0.236 0.669 214 HB3 TYR 27 HB1 TYR 27 4.492 0.994 -0.894 215 HD1 TYR 27 HD1 TYR 27 6.721 -1.382 0.861 216 HD2 TYR 27 HD2 TYR 27 5.237 -0.019 -2.875 217 HE1 TYR 27 HE1 TYR 27 7.812 -3.287 -0.256 218 HE2 TYR 27 HE2 TYR 27 6.311 -1.921 -4.008 219 HH TYR 27 HH TYR 27 7.524 -4.605 -2.352 220 H GLU 28 HN GLU 28 5.542 2.961 -1.991 221 HA GLU 28 HA GLU 28 7.632 2.194 -3.710 222 HB2 GLU 28 HB2 GLU 28 5.758 4.566 -3.850 223 HB3 GLU 28 HB1 GLU 28 6.861 4.113 -5.140 224 HG2 GLU 28 HG2 GLU 28 5.729 1.938 -5.328 225 HG3 GLU 28 HG1 GLU 28 4.592 2.433 -4.070 226 H LYS 29 HN LYS 29 7.306 4.808 -1.433 227 HA LYS 29 HA LYS 29 9.521 6.344 -2.262 228 HB2 LYS 29 HB2 LYS 29 7.737 7.125 -0.704 229 HB3 LYS 29 HB1 LYS 29 8.387 6.053 0.527 230 HG2 LYS 29 HG2 LYS 29 9.149 8.297 0.931 231 HG3 LYS 29 HG1 LYS 29 10.513 7.288 0.448 232 HD2 LYS 29 HD2 LYS 29 10.805 9.289 -0.745 233 HD3 LYS 29 HD1 LYS 29 10.111 8.174 -1.917 234 HE2 LYS 29 HE2 LYS 29 8.485 10.157 -0.338 235 HE3 LYS 29 HE1 LYS 29 9.163 10.506 -1.922 236 HZ1 LYS 29 HZ1 LYS 29 7.892 8.500 -2.718 237 HZ2 LYS 29 HZ2 LYS 29 6.963 9.839 -2.282 238 HZ3 LYS 29 HZ3 LYS 29 7.076 8.522 -1.236 239 H GLU 30 HN GLU 30 9.183 3.854 0.258 240 HA GLU 30 HA GLU 30 11.926 3.786 0.964 241 HB2 GLU 30 HB2 GLU 30 10.052 2.893 2.366 242 HB3 GLU 30 HB1 GLU 30 9.899 1.555 1.236 243 HG2 GLU 30 HG2 GLU 30 11.146 0.828 3.130 244 HG3 GLU 30 HG1 GLU 30 12.234 0.925 1.748 245 H LEU 31 HN LEU 31 10.003 2.126 -1.432 246 HA LEU 31 HA LEU 31 11.871 0.177 -2.229 247 HB2 LEU 31 HB2 LEU 31 9.421 0.265 -2.822 248 HB3 LEU 31 HB1 LEU 31 9.806 1.536 -3.967 249 HG LEU 31 HG LEU 31 11.277 -0.048 -5.180 250 HD11 LEU 31 HD11 LEU 31 11.090 -2.434 -4.680 251 HD12 LEU 31 HD12 LEU 31 10.117 -2.056 -3.257 252 HD13 LEU 31 HD13 LEU 31 11.803 -1.543 -3.336 253 HD21 LEU 31 HD21 LEU 31 8.988 0.333 -5.900 254 HD22 LEU 31 HD22 LEU 31 8.419 -0.918 -4.795 255 HD23 LEU 31 HD23 LEU 31 9.449 -1.350 -6.161 256 H ALA 32 HN ALA 32 11.391 3.528 -3.165 257 HA ALA 32 HA ALA 32 13.197 3.599 -5.320 258 HB1 ALA 32 HB1 ALA 32 11.538 5.331 -4.940 259 HB2 ALA 32 HB2 ALA 32 13.157 6.020 -5.025 260 HB3 ALA 32 HB3 ALA 32 12.365 5.815 -3.463 261 H ALA 33 HN ALA 33 13.643 3.749 -1.872 262 HA ALA 33 HA ALA 33 16.383 4.639 -2.057 263 HB1 ALA 33 HB1 ALA 33 14.810 3.626 0.301 264 HB2 ALA 33 HB2 ALA 33 14.986 5.313 -0.175 265 HB3 ALA 33 HB3 ALA 33 16.394 4.400 0.369 266 H TYR 34 HN TYR 34 14.742 1.685 -2.305 267 HA TYR 34 HA TYR 34 16.895 0.056 -1.265 268 HB2 TYR 34 HB2 TYR 34 14.553 -0.661 -0.965 269 HB3 TYR 34 HB1 TYR 34 14.355 -0.738 -2.713 270 HD1 TYR 34 HD1 TYR 34 16.453 -2.140 0.027 271 HD2 TYR 34 HD2 TYR 34 14.717 -2.751 -3.805 272 HE1 TYR 34 HE1 TYR 34 17.247 -4.470 0.047 273 HE2 TYR 34 HE2 TYR 34 15.502 -5.083 -3.796 274 HH TYR 34 HH TYR 34 16.795 -6.583 -0.982 275 HN1 NH2 35 HN1 NH2 35 18.670 0.015 -2.458 276 HN2 NH2 35 HN2 NH2 35 18.742 -0.268 -4.163 Start of MODEL 16 1 H1 ACE 0 HA1 ACE 0 12.822 -1.952 3.901 2 H2 ACE 0 HA2 ACE 0 14.231 -1.121 4.554 3 H3 ACE 0 HA3 ACE 0 13.323 -2.213 5.598 4 HA PRO 1 HA PRO 1 13.223 -4.844 2.333 5 HB2 PRO 1 HB2 PRO 1 11.987 -6.620 4.341 6 HB3 PRO 1 HB1 PRO 1 12.870 -7.053 2.866 7 HG2 PRO 1 HG2 PRO 1 13.896 -7.491 5.283 8 HG3 PRO 1 HG1 PRO 1 14.907 -7.021 3.902 9 HD2 PRO 1 HD2 PRO 1 13.904 -5.315 6.157 10 HD3 PRO 1 HD1 PRO 1 15.516 -5.353 5.409 11 HA PRO 2 HA PRO 2 9.774 -2.298 3.755 12 HB2 PRO 2 HB2 PRO 2 8.992 -1.487 1.284 13 HB3 PRO 2 HB1 PRO 2 10.354 -0.752 2.148 14 HG2 PRO 2 HG2 PRO 2 10.363 -2.677 -0.095 15 HG3 PRO 2 HG1 PRO 2 11.496 -1.367 0.282 16 HD2 PRO 2 HD2 PRO 2 11.937 -4.060 0.791 17 HD3 PRO 2 HD1 PRO 2 12.803 -2.718 1.563 18 H LYS 3 HN LYS 3 7.734 -2.912 4.100 19 HA LYS 3 HA LYS 3 6.835 -5.418 3.003 20 HB2 LYS 3 HB2 LYS 3 6.454 -4.923 5.358 21 HB3 LYS 3 HB1 LYS 3 5.533 -3.490 4.933 22 HG2 LYS 3 HG2 LYS 3 3.811 -4.865 3.919 23 HG3 LYS 3 HG1 LYS 3 4.746 -6.317 4.265 24 HD2 LYS 3 HD2 LYS 3 3.959 -4.461 6.477 25 HD3 LYS 3 HD1 LYS 3 2.805 -5.633 5.848 26 HE2 LYS 3 HE2 LYS 3 3.901 -6.582 7.760 27 HE3 LYS 3 HE1 LYS 3 4.441 -7.432 6.318 28 HZ1 LYS 3 HZ1 LYS 3 6.239 -6.919 7.897 29 HZ2 LYS 3 HZ2 LYS 3 5.971 -5.267 7.654 30 HZ3 LYS 3 HZ3 LYS 3 6.496 -6.238 6.372 31 H LYS 4 HN LYS 4 5.559 -5.684 1.306 32 HA LYS 4 HA LYS 4 4.368 -3.373 0.012 33 HB2 LYS 4 HB2 LYS 4 5.529 -5.070 -1.356 34 HB3 LYS 4 HB1 LYS 4 4.412 -6.304 -0.780 35 HG2 LYS 4 HG2 LYS 4 2.564 -5.173 -1.893 36 HG3 LYS 4 HG1 LYS 4 3.662 -3.905 -2.445 37 HD2 LYS 4 HD2 LYS 4 4.902 -5.486 -3.775 38 HD3 LYS 4 HD1 LYS 4 3.957 -6.830 -3.129 39 HE2 LYS 4 HE2 LYS 4 3.156 -6.288 -5.339 40 HE3 LYS 4 HE1 LYS 4 1.927 -5.839 -4.157 41 HZ1 LYS 4 HZ1 LYS 4 2.189 -4.129 -5.823 42 HZ2 LYS 4 HZ2 LYS 4 3.835 -3.977 -5.472 43 HZ3 LYS 4 HZ3 LYS 4 2.680 -3.540 -4.317 44 HA PRO 5 HA PRO 5 0.536 -4.265 2.155 45 HB2 PRO 5 HB2 PRO 5 -0.850 -2.131 1.240 46 HB3 PRO 5 HB1 PRO 5 0.390 -1.987 2.500 47 HG2 PRO 5 HG2 PRO 5 0.569 -1.358 -0.398 48 HG3 PRO 5 HG1 PRO 5 1.243 -0.488 0.993 49 HD2 PRO 5 HD2 PRO 5 2.711 -2.162 -0.598 50 HD3 PRO 5 HD1 PRO 5 3.091 -1.818 1.101 51 H LYS 6 HN LYS 6 -1.487 -5.052 1.611 52 HA LYS 6 HA LYS 6 -1.657 -6.128 -1.065 53 HB2 LYS 6 HB2 LYS 6 -3.455 -6.480 1.340 54 HB3 LYS 6 HB1 LYS 6 -3.571 -7.398 -0.157 55 HG2 LYS 6 HG2 LYS 6 -1.389 -8.367 0.229 56 HG3 LYS 6 HG1 LYS 6 -1.180 -7.378 1.674 57 HD2 LYS 6 HD2 LYS 6 -3.103 -8.489 2.706 58 HD3 LYS 6 HD1 LYS 6 -3.297 -9.489 1.265 59 HE2 LYS 6 HE2 LYS 6 -1.063 -10.426 1.620 60 HE3 LYS 6 HE1 LYS 6 -0.873 -9.429 3.060 61 HZ1 LYS 6 HZ1 LYS 6 -2.690 -10.598 4.099 62 HZ2 LYS 6 HZ2 LYS 6 -1.531 -11.711 3.578 63 HZ3 LYS 6 HZ3 LYS 6 -2.960 -11.511 2.700 64 H LYS 7 HN LYS 7 -2.869 -5.366 -2.651 65 HA LYS 7 HA LYS 7 -4.351 -2.950 -2.400 66 HB2 LYS 7 HB2 LYS 7 -3.175 -3.670 -4.493 67 HB3 LYS 7 HB1 LYS 7 -4.354 -4.959 -4.673 68 HG2 LYS 7 HG2 LYS 7 -6.140 -3.303 -4.921 69 HG3 LYS 7 HG1 LYS 7 -4.950 -2.001 -4.740 70 HD2 LYS 7 HD2 LYS 7 -3.794 -2.745 -6.740 71 HD3 LYS 7 HD1 LYS 7 -4.898 -4.111 -6.904 72 HE2 LYS 7 HE2 LYS 7 -5.579 -2.407 -8.443 73 HE3 LYS 7 HE1 LYS 7 -6.770 -2.486 -7.153 74 HZ1 LYS 7 HZ1 LYS 7 -5.695 -0.549 -6.133 75 HZ2 LYS 7 HZ2 LYS 7 -6.263 -0.214 -7.686 76 HZ3 LYS 7 HZ3 LYS 7 -4.613 -0.468 -7.429 77 HA PRO 8 HA PRO 8 -7.943 -4.776 -0.492 78 HB2 PRO 8 HB2 PRO 8 -9.162 -2.307 -1.652 79 HB3 PRO 8 HB1 PRO 8 -9.278 -2.953 -0.005 80 HG2 PRO 8 HG2 PRO 8 -7.724 -0.888 -0.528 81 HG3 PRO 8 HG1 PRO 8 -7.219 -2.153 0.608 82 HD2 PRO 8 HD2 PRO 8 -6.290 -1.636 -2.165 83 HD3 PRO 8 HD1 PRO 8 -5.400 -2.287 -0.769 84 H GLY 9 HN GLY 9 -9.001 -6.393 -1.388 85 HA2 GLY 9 HA2 GLY 9 -10.179 -6.006 -4.064 86 HA3 GLY 9 HA1 GLY 9 -9.683 -7.563 -3.416 87 H ASP 10 HN ASP 10 -10.745 -7.666 -0.983 88 HA ASP 10 HA ASP 10 -13.623 -7.619 -1.484 89 HB2 ASP 10 HB2 ASP 10 -13.780 -9.088 0.482 90 HB3 ASP 10 HB1 ASP 10 -12.640 -9.736 -0.693 91 H ASN 11 HN ASN 11 -15.071 -6.493 -0.154 92 HA ASN 11 HA ASN 11 -15.774 -4.666 1.040 93 HB2 ASN 11 HB2 ASN 11 -13.571 -5.690 2.836 94 HB3 ASN 11 HB1 ASN 11 -14.642 -4.373 3.297 95 HD21 ASN 11 HD21 ASN 11 -16.801 -4.828 3.788 96 HD22 ASN 11 HD22 ASN 11 -17.360 -6.445 4.054 97 H ALA 12 HN ALA 12 -14.118 -4.034 -1.070 98 HA ALA 12 HA ALA 12 -12.027 -2.266 -0.113 99 HB1 ALA 12 HB1 ALA 12 -11.620 -3.796 -2.009 100 HB2 ALA 12 HB2 ALA 12 -11.326 -2.104 -2.399 101 HB3 ALA 12 HB3 ALA 12 -12.802 -2.890 -2.956 102 H THR 13 HN THR 13 -13.346 -0.695 0.878 103 HA THR 13 HA THR 13 -15.043 0.958 -0.768 104 HB THR 13 HB THR 13 -15.099 2.392 1.324 105 HG1 THR 13 HG1 THR 13 -14.240 1.466 3.201 106 HG21 THR 13 HG21 THR 13 -16.576 0.872 2.513 107 HG22 THR 13 HG22 THR 13 -15.916 -0.495 1.615 108 HG23 THR 13 HG23 THR 13 -16.838 0.751 0.773 109 HA PRO 14 HA PRO 14 -12.092 3.903 -2.256 110 HB2 PRO 14 HB2 PRO 14 -13.859 5.992 -1.056 111 HB3 PRO 14 HB1 PRO 14 -13.220 5.875 -2.707 112 HG2 PRO 14 HG2 PRO 14 -15.733 5.291 -2.249 113 HG3 PRO 14 HG1 PRO 14 -14.762 4.276 -3.341 114 HD2 PRO 14 HD2 PRO 14 -15.603 3.729 -0.517 115 HD3 PRO 14 HD1 PRO 14 -15.493 2.617 -1.896 116 H GLU 15 HN GLU 15 -13.300 4.378 1.037 117 HA GLU 15 HA GLU 15 -11.169 5.951 1.994 118 HB2 GLU 15 HB2 GLU 15 -13.221 5.739 3.277 119 HB3 GLU 15 HB1 GLU 15 -12.964 4.010 3.459 120 HG2 GLU 15 HG2 GLU 15 -10.878 4.521 4.713 121 HG3 GLU 15 HG1 GLU 15 -11.319 6.221 4.649 122 H LYS 16 HN LYS 16 -11.614 2.468 1.735 123 HA LYS 16 HA LYS 16 -9.262 1.810 3.209 124 HB2 LYS 16 HB2 LYS 16 -11.326 0.349 2.876 125 HB3 LYS 16 HB1 LYS 16 -10.718 0.030 1.255 126 HG2 LYS 16 HG2 LYS 16 -10.090 -1.783 2.687 127 HG3 LYS 16 HG1 LYS 16 -8.637 -0.865 2.280 128 HD2 LYS 16 HD2 LYS 16 -8.637 0.215 4.418 129 HD3 LYS 16 HD1 LYS 16 -10.216 -0.462 4.817 130 HE2 LYS 16 HE2 LYS 16 -8.442 -1.658 5.973 131 HE3 LYS 16 HE1 LYS 16 -9.251 -2.710 4.816 132 HZ1 LYS 16 HZ1 LYS 16 -6.849 -2.965 4.759 133 HZ2 LYS 16 HZ2 LYS 16 -6.661 -1.334 4.364 134 HZ3 LYS 16 HZ3 LYS 16 -7.430 -2.384 3.282 135 H LEU 17 HN LEU 17 -10.110 2.210 -0.174 136 HA LEU 17 HA LEU 17 -7.618 1.424 -1.241 137 HB2 LEU 17 HB2 LEU 17 -9.909 3.033 -2.251 138 HB3 LEU 17 HB1 LEU 17 -8.382 3.143 -3.105 139 HG LEU 17 HG LEU 17 -9.732 1.528 -4.222 140 HD11 LEU 17 HD11 LEU 17 -8.360 -0.460 -4.105 141 HD12 LEU 17 HD12 LEU 17 -7.700 0.060 -2.555 142 HD13 LEU 17 HD13 LEU 17 -7.356 0.986 -4.015 143 HD21 LEU 17 HD21 LEU 17 -10.015 0.059 -1.609 144 HD22 LEU 17 HD22 LEU 17 -10.701 -0.398 -3.168 145 HD23 LEU 17 HD23 LEU 17 -11.264 1.061 -2.353 146 H ALA 18 HN ALA 18 -8.853 4.509 -0.062 147 HA ALA 18 HA ALA 18 -6.692 6.115 -0.825 148 HB1 ALA 18 HB1 ALA 18 -8.440 6.403 1.608 149 HB2 ALA 18 HB2 ALA 18 -8.835 6.990 -0.006 150 HB3 ALA 18 HB3 ALA 18 -7.463 7.671 0.868 151 H ALA 19 HN ALA 19 -7.295 4.201 2.068 152 HA ALA 19 HA ALA 19 -4.955 4.781 3.476 153 HB1 ALA 19 HB1 ALA 19 -6.509 2.202 3.416 154 HB2 ALA 19 HB2 ALA 19 -6.852 3.589 4.450 155 HB3 ALA 19 HB3 ALA 19 -5.352 2.685 4.653 156 H TYR 20 HN TYR 20 -5.669 2.188 1.165 157 HA TYR 20 HA TYR 20 -3.140 0.992 1.213 158 HB2 TYR 20 HB2 TYR 20 -4.938 -0.230 0.234 159 HB3 TYR 20 HB1 TYR 20 -5.268 1.057 -0.918 160 HD1 TYR 20 HD1 TYR 20 -4.396 0.921 -3.050 161 HD2 TYR 20 HD2 TYR 20 -2.561 -1.314 0.058 162 HE1 TYR 20 HE1 TYR 20 -2.923 -0.147 -4.700 163 HE2 TYR 20 HE2 TYR 20 -1.079 -2.395 -1.587 164 HH TYR 20 HH TYR 20 -0.858 -1.297 -4.853 165 H GLU 21 HN GLU 21 -4.470 3.468 -0.971 166 HA GLU 21 HA GLU 21 -2.197 3.681 -2.596 167 HB2 GLU 21 HB2 GLU 21 -4.355 5.686 -1.947 168 HB3 GLU 21 HB1 GLU 21 -3.090 5.993 -3.123 169 HG2 GLU 21 HG2 GLU 21 -3.871 3.910 -4.326 170 HG3 GLU 21 HG1 GLU 21 -5.263 3.922 -3.242 171 H LYS 22 HN LYS 22 -2.980 5.144 0.490 172 HA LYS 22 HA LYS 22 -0.823 6.994 0.479 173 HB2 LYS 22 HB2 LYS 22 -2.765 7.299 1.935 174 HB3 LYS 22 HB1 LYS 22 -2.367 5.820 2.798 175 HG2 LYS 22 HG2 LYS 22 -1.698 7.795 4.051 176 HG3 LYS 22 HG1 LYS 22 -0.303 6.822 3.596 177 HD2 LYS 22 HD2 LYS 22 0.095 8.345 1.690 178 HD3 LYS 22 HD1 LYS 22 -1.259 9.338 2.232 179 HE2 LYS 22 HE2 LYS 22 1.261 8.772 3.791 180 HE3 LYS 22 HE1 LYS 22 0.878 10.272 2.952 181 HZ1 LYS 22 HZ1 LYS 22 -1.095 10.454 4.424 182 HZ2 LYS 22 HZ2 LYS 22 0.382 10.561 5.234 183 HZ3 LYS 22 HZ3 LYS 22 -0.515 9.130 5.308 184 H GLU 23 HN GLU 23 -1.272 3.737 1.782 185 HA GLU 23 HA GLU 23 1.350 3.527 2.869 186 HB2 GLU 23 HB2 GLU 23 -0.640 1.393 2.070 187 HB3 GLU 23 HB1 GLU 23 0.844 1.084 2.962 188 HG2 GLU 23 HG2 GLU 23 -1.404 2.854 3.911 189 HG3 GLU 23 HG1 GLU 23 -1.152 1.173 4.396 190 H LEU 24 HN LEU 24 -0.107 2.842 -0.215 191 HA LEU 24 HA LEU 24 2.015 1.427 -1.419 192 HB2 LEU 24 HB2 LEU 24 -0.303 1.555 -2.313 193 HB3 LEU 24 HB1 LEU 24 -0.025 3.236 -2.726 194 HG LEU 24 HG LEU 24 1.775 2.537 -4.279 195 HD11 LEU 24 HD11 LEU 24 2.383 0.439 -3.198 196 HD12 LEU 24 HD12 LEU 24 1.976 0.188 -4.896 197 HD13 LEU 24 HD13 LEU 24 0.819 -0.249 -3.637 198 HD21 LEU 24 HD21 LEU 24 0.305 1.691 -6.006 199 HD22 LEU 24 HD22 LEU 24 -0.526 2.921 -5.052 200 HD23 LEU 24 HD23 LEU 24 -0.883 1.214 -4.795 201 H ALA 25 HN ALA 25 1.174 4.869 -1.381 202 HA ALA 25 HA ALA 25 3.254 5.789 -2.997 203 HB1 ALA 25 HB1 ALA 25 1.326 7.147 -2.341 204 HB2 ALA 25 HB2 ALA 25 2.848 7.965 -1.985 205 HB3 ALA 25 HB3 ALA 25 1.933 7.199 -0.686 206 H ALA 26 HN ALA 26 3.103 5.167 0.463 207 HA ALA 26 HA ALA 26 5.714 6.110 1.055 208 HB1 ALA 26 HB1 ALA 26 3.991 4.152 2.557 209 HB2 ALA 26 HB2 ALA 26 4.002 5.902 2.771 210 HB3 ALA 26 HB3 ALA 26 5.430 4.954 3.185 211 H TYR 27 HN TYR 27 4.351 2.945 0.304 212 HA TYR 27 HA TYR 27 6.681 1.438 0.737 213 HB2 TYR 27 HB2 TYR 27 4.606 0.271 0.600 214 HB3 TYR 27 HB1 TYR 27 4.257 0.946 -0.994 215 HD1 TYR 27 HD1 TYR 27 4.903 -0.187 -2.922 216 HD2 TYR 27 HD2 TYR 27 6.589 -1.305 0.808 217 HE1 TYR 27 HE1 TYR 27 5.962 -2.129 -3.994 218 HE2 TYR 27 HE2 TYR 27 7.656 -3.257 -0.246 219 HH TYR 27 HH TYR 27 7.430 -4.656 -2.176 220 H GLU 28 HN GLU 28 5.341 2.836 -2.238 221 HA GLU 28 HA GLU 28 7.361 1.912 -3.955 222 HB2 GLU 28 HB2 GLU 28 5.558 4.335 -4.148 223 HB3 GLU 28 HB1 GLU 28 6.599 3.786 -5.452 224 HG2 GLU 28 HG2 GLU 28 4.464 2.066 -4.203 225 HG3 GLU 28 HG1 GLU 28 4.203 3.085 -5.619 226 H LYS 29 HN LYS 29 7.126 4.732 -1.902 227 HA LYS 29 HA LYS 29 9.380 6.133 -2.866 228 HB2 LYS 29 HB2 LYS 29 7.608 7.102 -1.395 229 HB3 LYS 29 HB1 LYS 29 8.219 6.125 -0.070 230 HG2 LYS 29 HG2 LYS 29 9.045 8.373 0.151 231 HG3 LYS 29 HG1 LYS 29 10.382 7.290 -0.236 232 HD2 LYS 29 HD2 LYS 29 10.293 7.997 -2.575 233 HD3 LYS 29 HD1 LYS 29 8.930 9.059 -2.212 234 HE2 LYS 29 HE2 LYS 29 10.998 10.329 -2.308 235 HE3 LYS 29 HE1 LYS 29 10.343 10.335 -0.671 236 HZ1 LYS 29 HZ1 LYS 29 12.722 9.970 -0.661 237 HZ2 LYS 29 HZ2 LYS 29 12.552 8.606 -1.643 238 HZ3 LYS 29 HZ3 LYS 29 11.922 8.602 -0.076 239 H GLU 30 HN GLU 30 8.960 3.976 -0.068 240 HA GLU 30 HA GLU 30 11.689 3.962 0.667 241 HB2 GLU 30 HB2 GLU 30 9.522 1.940 1.277 242 HB3 GLU 30 HB1 GLU 30 11.080 2.031 2.077 243 HG2 GLU 30 HG2 GLU 30 10.522 4.262 2.917 244 HG3 GLU 30 HG1 GLU 30 8.949 4.150 2.126 245 H LEU 31 HN LEU 31 9.800 2.016 -1.525 246 HA LEU 31 HA LEU 31 11.595 -0.117 -1.879 247 HB2 LEU 31 HB2 LEU 31 9.198 -0.009 -2.668 248 HB3 LEU 31 HB1 LEU 31 9.742 1.028 -3.972 249 HG LEU 31 HG LEU 31 11.230 -0.815 -4.746 250 HD11 LEU 31 HD11 LEU 31 9.726 -2.390 -2.665 251 HD12 LEU 31 HD12 LEU 31 11.450 -2.016 -2.653 252 HD13 LEU 31 HD13 LEU 31 10.785 -3.072 -3.899 253 HD21 LEU 31 HD21 LEU 31 8.288 -1.430 -4.565 254 HD22 LEU 31 HD22 LEU 31 9.419 -2.138 -5.719 255 HD23 LEU 31 HD23 LEU 31 9.067 -0.410 -5.774 256 H ALA 32 HN ALA 32 11.339 3.032 -3.425 257 HA ALA 32 HA ALA 32 13.221 2.630 -5.467 258 HB1 ALA 32 HB1 ALA 32 13.285 5.069 -5.619 259 HB2 ALA 32 HB2 ALA 32 12.432 5.184 -4.080 260 HB3 ALA 32 HB3 ALA 32 11.634 4.467 -5.479 261 H ALA 33 HN ALA 33 13.583 3.387 -2.090 262 HA ALA 33 HA ALA 33 16.379 4.084 -2.336 263 HB1 ALA 33 HB1 ALA 33 16.297 4.273 0.113 264 HB2 ALA 33 HB2 ALA 33 14.642 3.663 0.089 265 HB3 ALA 33 HB3 ALA 33 15.023 5.207 -0.671 266 H TYR 34 HN TYR 34 14.498 1.271 -1.917 267 HA TYR 34 HA TYR 34 16.416 -0.303 -0.492 268 HB2 TYR 34 HB2 TYR 34 13.995 -0.761 -0.396 269 HB3 TYR 34 HB1 TYR 34 13.998 -1.132 -2.115 270 HD1 TYR 34 HD1 TYR 34 15.445 -2.220 1.129 271 HD2 TYR 34 HD2 TYR 34 14.385 -3.315 -2.839 272 HE1 TYR 34 HE1 TYR 34 15.908 -4.578 1.666 273 HE2 TYR 34 HE2 TYR 34 14.843 -5.675 -2.318 274 HH TYR 34 HH TYR 34 16.184 -6.974 -0.716 275 HN1 NH2 35 HN1 NH2 35 18.215 -1.073 -1.331 276 HN2 NH2 35 HN2 NH2 35 18.484 -1.495 -2.984 Start of MODEL 17 1 H1 ACE 0 HA1 ACE 0 15.250 -0.788 4.945 2 H2 ACE 0 HA2 ACE 0 14.211 -1.211 3.587 3 H3 ACE 0 HA3 ACE 0 15.726 -2.086 3.809 4 HA PRO 1 HA PRO 1 13.771 -3.762 2.618 5 HB2 PRO 1 HB2 PRO 1 12.482 -6.163 3.194 6 HB3 PRO 1 HB1 PRO 1 14.169 -6.021 2.669 7 HG2 PRO 1 HG2 PRO 1 13.068 -6.355 5.408 8 HG3 PRO 1 HG1 PRO 1 14.521 -7.062 4.673 9 HD2 PRO 1 HD2 PRO 1 14.711 -5.002 6.375 10 HD3 PRO 1 HD1 PRO 1 15.776 -5.123 4.955 11 HA PRO 2 HA PRO 2 9.759 -2.072 3.725 12 HB2 PRO 2 HB2 PRO 2 9.095 -1.235 1.223 13 HB3 PRO 2 HB1 PRO 2 10.215 -0.338 2.268 14 HG2 PRO 2 HG2 PRO 2 10.796 -2.159 -0.006 15 HG3 PRO 2 HG1 PRO 2 11.587 -0.637 0.454 16 HD2 PRO 2 HD2 PRO 2 12.630 -3.101 0.997 17 HD3 PRO 2 HD1 PRO 2 12.960 -1.662 1.982 18 H LYS 3 HN LYS 3 7.783 -2.976 3.742 19 HA LYS 3 HA LYS 3 7.422 -5.393 2.128 20 HB2 LYS 3 HB2 LYS 3 5.872 -4.470 4.555 21 HB3 LYS 3 HB1 LYS 3 5.722 -6.030 3.765 22 HG2 LYS 3 HG2 LYS 3 8.132 -4.993 5.237 23 HG3 LYS 3 HG1 LYS 3 7.012 -6.241 5.785 24 HD2 LYS 3 HD2 LYS 3 7.669 -7.629 3.850 25 HD3 LYS 3 HD1 LYS 3 8.840 -6.392 3.392 26 HE2 LYS 3 HE2 LYS 3 9.972 -8.140 4.598 27 HE3 LYS 3 HE1 LYS 3 9.946 -6.678 5.580 28 HZ1 LYS 3 HZ1 LYS 3 8.088 -7.596 6.828 29 HZ2 LYS 3 HZ2 LYS 3 9.424 -8.629 6.896 30 HZ3 LYS 3 HZ3 LYS 3 8.122 -9.002 5.888 31 H LYS 4 HN LYS 4 5.705 -5.631 0.742 32 HA LYS 4 HA LYS 4 4.367 -3.191 -0.055 33 HB2 LYS 4 HB2 LYS 4 5.330 -4.791 -1.718 34 HB3 LYS 4 HB1 LYS 4 4.151 -5.992 -1.197 35 HG2 LYS 4 HG2 LYS 4 2.336 -4.555 -1.974 36 HG3 LYS 4 HG1 LYS 4 3.512 -3.339 -2.483 37 HD2 LYS 4 HD2 LYS 4 4.503 -4.952 -4.039 38 HD3 LYS 4 HD1 LYS 4 3.323 -6.164 -3.536 39 HE2 LYS 4 HE2 LYS 4 2.551 -5.222 -5.587 40 HE3 LYS 4 HE1 LYS 4 1.522 -4.595 -4.302 41 HZ1 LYS 4 HZ1 LYS 4 3.788 -3.152 -5.572 42 HZ2 LYS 4 HZ2 LYS 4 2.820 -2.549 -4.327 43 HZ3 LYS 4 HZ3 LYS 4 2.146 -2.857 -5.842 44 HA PRO 5 HA PRO 5 0.851 -4.251 2.544 45 HB2 PRO 5 HB2 PRO 5 -0.749 -2.195 1.691 46 HB3 PRO 5 HB1 PRO 5 0.522 -2.004 2.914 47 HG2 PRO 5 HG2 PRO 5 0.589 -1.349 0.013 48 HG3 PRO 5 HG1 PRO 5 1.232 -0.436 1.394 49 HD2 PRO 5 HD2 PRO 5 2.827 -1.924 -0.185 50 HD3 PRO 5 HD1 PRO 5 3.123 -1.740 1.559 51 H LYS 6 HN LYS 6 -1.202 -5.111 2.218 52 HA LYS 6 HA LYS 6 -1.573 -6.244 -0.417 53 HB2 LYS 6 HB2 LYS 6 -3.082 -6.662 2.169 54 HB3 LYS 6 HB1 LYS 6 -3.318 -7.598 0.698 55 HG2 LYS 6 HG2 LYS 6 -1.053 -8.437 0.832 56 HG3 LYS 6 HG1 LYS 6 -0.743 -7.436 2.252 57 HD2 LYS 6 HD2 LYS 6 -2.442 -8.649 3.497 58 HD3 LYS 6 HD1 LYS 6 -2.807 -9.626 2.074 59 HE2 LYS 6 HE2 LYS 6 -0.517 -10.507 2.106 60 HE3 LYS 6 HE1 LYS 6 -0.172 -9.543 3.541 61 HZ1 LYS 6 HZ1 LYS 6 -2.234 -11.672 3.369 62 HZ2 LYS 6 HZ2 LYS 6 -1.842 -10.775 4.748 63 HZ3 LYS 6 HZ3 LYS 6 -0.712 -11.840 4.086 64 H LYS 7 HN LYS 7 -2.956 -5.535 -1.877 65 HA LYS 7 HA LYS 7 -4.486 -3.164 -1.345 66 HB2 LYS 7 HB2 LYS 7 -3.258 -3.503 -3.477 67 HB3 LYS 7 HB1 LYS 7 -4.326 -4.846 -3.855 68 HG2 LYS 7 HG2 LYS 7 -6.235 -3.342 -3.943 69 HG3 LYS 7 HG1 LYS 7 -5.191 -1.979 -3.503 70 HD2 LYS 7 HD2 LYS 7 -3.926 -2.232 -5.540 71 HD3 LYS 7 HD1 LYS 7 -4.819 -3.694 -5.957 72 HE2 LYS 7 HE2 LYS 7 -6.848 -2.444 -6.250 73 HE3 LYS 7 HE1 LYS 7 -6.085 -0.979 -5.627 74 HZ1 LYS 7 HZ1 LYS 7 -5.261 -2.391 -8.106 75 HZ2 LYS 7 HZ2 LYS 7 -4.651 -0.920 -7.532 76 HZ3 LYS 7 HZ3 LYS 7 -6.252 -1.021 -8.060 77 HA PRO 8 HA PRO 8 -8.216 -5.375 -0.156 78 HB2 PRO 8 HB2 PRO 8 -9.364 -2.670 -0.590 79 HB3 PRO 8 HB1 PRO 8 -9.449 -3.710 0.843 80 HG2 PRO 8 HG2 PRO 8 -7.924 -1.550 0.815 81 HG3 PRO 8 HG1 PRO 8 -7.409 -3.040 1.628 82 HD2 PRO 8 HD2 PRO 8 -6.527 -1.917 -0.992 83 HD3 PRO 8 HD1 PRO 8 -5.586 -2.764 0.259 84 H GLY 9 HN GLY 9 -9.612 -6.429 -1.427 85 HA2 GLY 9 HA2 GLY 9 -10.440 -5.169 -3.956 86 HA3 GLY 9 HA1 GLY 9 -9.901 -6.839 -3.918 87 H ASP 10 HN ASP 10 -11.124 -7.730 -1.615 88 HA ASP 10 HA ASP 10 -13.819 -8.095 -2.563 89 HB2 ASP 10 HB2 ASP 10 -12.638 -10.000 -1.631 90 HB3 ASP 10 HB1 ASP 10 -12.401 -9.152 -0.108 91 H ASN 11 HN ASN 11 -15.320 -6.621 -2.205 92 HA ASN 11 HA ASN 11 -16.590 -4.983 -1.254 93 HB2 ASN 11 HB2 ASN 11 -15.735 -6.481 1.217 94 HB3 ASN 11 HB1 ASN 11 -16.821 -5.098 1.290 95 HD21 ASN 11 HD21 ASN 11 -18.911 -5.292 0.396 96 HD22 ASN 11 HD22 ASN 11 -19.601 -6.839 0.049 97 H ALA 12 HN ALA 12 -14.054 -4.220 -2.010 98 HA ALA 12 HA ALA 12 -12.751 -2.772 0.106 99 HB1 ALA 12 HB1 ALA 12 -12.277 -2.695 -2.867 100 HB2 ALA 12 HB2 ALA 12 -11.463 -3.758 -1.718 101 HB3 ALA 12 HB3 ALA 12 -11.227 -2.014 -1.627 102 H THR 13 HN THR 13 -12.955 -0.680 0.621 103 HA THR 13 HA THR 13 -14.872 0.919 -0.904 104 HB THR 13 HB THR 13 -14.874 2.406 1.077 105 HG1 THR 13 HG1 THR 13 -13.833 1.541 2.993 106 HG21 THR 13 HG21 THR 13 -16.533 0.627 0.883 107 HG22 THR 13 HG22 THR 13 -16.083 0.887 2.567 108 HG23 THR 13 HG23 THR 13 -15.435 -0.494 1.685 109 HA PRO 14 HA PRO 14 -11.735 3.606 -2.614 110 HB2 PRO 14 HB2 PRO 14 -13.609 5.767 -1.744 111 HB3 PRO 14 HB1 PRO 14 -12.855 5.504 -3.330 112 HG2 PRO 14 HG2 PRO 14 -15.391 4.928 -2.979 113 HG3 PRO 14 HG1 PRO 14 -14.340 3.846 -3.919 114 HD2 PRO 14 HD2 PRO 14 -15.375 3.503 -1.132 115 HD3 PRO 14 HD1 PRO 14 -15.126 2.288 -2.400 116 H GLU 15 HN GLU 15 -13.235 4.341 0.487 117 HA GLU 15 HA GLU 15 -11.285 6.121 1.465 118 HB2 GLU 15 HB2 GLU 15 -13.604 5.744 2.396 119 HB3 GLU 15 HB1 GLU 15 -13.004 4.252 3.102 120 HG2 GLU 15 HG2 GLU 15 -13.029 5.982 4.760 121 HG3 GLU 15 HG1 GLU 15 -11.363 5.552 4.384 122 H LYS 16 HN LYS 16 -11.556 2.613 1.500 123 HA LYS 16 HA LYS 16 -9.305 2.243 3.237 124 HB2 LYS 16 HB2 LYS 16 -11.204 0.628 3.075 125 HB3 LYS 16 HB1 LYS 16 -10.667 0.227 1.448 126 HG2 LYS 16 HG2 LYS 16 -9.867 -1.457 2.945 127 HG3 LYS 16 HG1 LYS 16 -8.492 -0.496 2.406 128 HD2 LYS 16 HD2 LYS 16 -8.316 -0.935 4.781 129 HD3 LYS 16 HD1 LYS 16 -8.591 0.785 4.507 130 HE2 LYS 16 HE2 LYS 16 -9.934 -0.063 6.369 131 HE3 LYS 16 HE1 LYS 16 -10.946 0.516 5.049 132 HZ1 LYS 16 HZ1 LYS 16 -11.229 -1.787 4.328 133 HZ2 LYS 16 HZ2 LYS 16 -11.779 -1.564 5.908 134 HZ3 LYS 16 HZ3 LYS 16 -10.294 -2.325 5.631 135 H LEU 17 HN LEU 17 -9.917 2.238 -0.219 136 HA LEU 17 HA LEU 17 -7.344 1.389 -1.007 137 HB2 LEU 17 HB2 LEU 17 -9.571 2.818 -2.353 138 HB3 LEU 17 HB1 LEU 17 -7.982 2.922 -3.087 139 HG LEU 17 HG LEU 17 -9.184 1.154 -4.153 140 HD11 LEU 17 HD11 LEU 17 -7.742 -0.750 -3.759 141 HD12 LEU 17 HD12 LEU 17 -7.214 -0.062 -2.226 142 HD13 LEU 17 HD13 LEU 17 -6.808 0.744 -3.742 143 HD21 LEU 17 HD21 LEU 17 -9.604 -0.075 -1.436 144 HD22 LEU 17 HD22 LEU 17 -10.122 -0.738 -2.985 145 HD23 LEU 17 HD23 LEU 17 -10.838 0.758 -2.384 146 H ALA 18 HN ALA 18 -8.678 4.523 -0.161 147 HA ALA 18 HA ALA 18 -6.466 6.104 -0.821 148 HB1 ALA 18 HB1 ALA 18 -8.659 7.015 -0.204 149 HB2 ALA 18 HB2 ALA 18 -7.360 7.718 0.763 150 HB3 ALA 18 HB3 ALA 18 -8.405 6.475 1.455 151 H ALA 19 HN ALA 19 -7.256 4.241 2.059 152 HA ALA 19 HA ALA 19 -5.002 4.906 3.591 153 HB1 ALA 19 HB1 ALA 19 -5.502 2.897 4.867 154 HB2 ALA 19 HB2 ALA 19 -6.579 2.342 3.586 155 HB3 ALA 19 HB3 ALA 19 -6.978 3.792 4.507 156 H TYR 20 HN TYR 20 -5.598 2.255 1.311 157 HA TYR 20 HA TYR 20 -3.089 1.022 1.543 158 HB2 TYR 20 HB2 TYR 20 -4.879 -0.160 0.454 159 HB3 TYR 20 HB1 TYR 20 -5.036 1.098 -0.764 160 HD1 TYR 20 HD1 TYR 20 -2.693 -1.489 0.510 161 HD2 TYR 20 HD2 TYR 20 -3.827 0.971 -2.767 162 HE1 TYR 20 HE1 TYR 20 -1.128 -2.711 -0.947 163 HE2 TYR 20 HE2 TYR 20 -2.263 -0.243 -4.230 164 HH TYR 20 HH TYR 20 -0.831 -3.185 -3.341 165 H GLU 21 HN GLU 21 -4.252 3.494 -0.733 166 HA GLU 21 HA GLU 21 -1.840 3.715 -2.162 167 HB2 GLU 21 HB2 GLU 21 -4.107 5.664 -1.775 168 HB3 GLU 21 HB1 GLU 21 -2.735 5.993 -2.819 169 HG2 GLU 21 HG2 GLU 21 -3.305 3.895 -4.077 170 HG3 GLU 21 HG1 GLU 21 -4.783 3.811 -3.117 171 H LYS 22 HN LYS 22 -2.848 5.036 0.884 172 HA LYS 22 HA LYS 22 -0.792 6.986 1.107 173 HB2 LYS 22 HB2 LYS 22 -2.804 7.031 2.512 174 HB3 LYS 22 HB1 LYS 22 -2.319 5.522 3.266 175 HG2 LYS 22 HG2 LYS 22 -1.819 7.361 4.729 176 HG3 LYS 22 HG1 LYS 22 -0.317 6.634 4.156 177 HD2 LYS 22 HD2 LYS 22 -0.038 8.415 2.532 178 HD3 LYS 22 HD1 LYS 22 -1.589 9.116 2.996 179 HE2 LYS 22 HE2 LYS 22 0.881 8.876 4.711 180 HE3 LYS 22 HE1 LYS 22 0.196 10.354 4.040 181 HZ1 LYS 22 HZ1 LYS 22 -0.417 10.143 6.334 182 HZ2 LYS 22 HZ2 LYS 22 -1.060 8.603 6.078 183 HZ3 LYS 22 HZ3 LYS 22 -1.801 9.954 5.382 184 H GLU 23 HN GLU 23 -1.145 3.651 2.273 185 HA GLU 23 HA GLU 23 1.468 3.403 3.326 186 HB2 GLU 23 HB2 GLU 23 -0.432 1.303 2.244 187 HB3 GLU 23 HB1 GLU 23 1.056 0.937 3.109 188 HG2 GLU 23 HG2 GLU 23 0.205 1.973 5.107 189 HG3 GLU 23 HG1 GLU 23 -1.248 2.506 4.252 190 H LEU 24 HN LEU 24 0.063 2.899 0.178 191 HA LEU 24 HA LEU 24 2.246 1.662 -1.086 192 HB2 LEU 24 HB2 LEU 24 -0.133 1.817 -1.927 193 HB3 LEU 24 HB1 LEU 24 0.220 3.472 -2.394 194 HG LEU 24 HG LEU 24 2.044 2.607 -3.868 195 HD11 LEU 24 HD11 LEU 24 0.808 -0.074 -3.262 196 HD12 LEU 24 HD12 LEU 24 2.387 0.473 -2.700 197 HD13 LEU 24 HD13 LEU 24 2.091 0.255 -4.424 198 HD21 LEU 24 HD21 LEU 24 -0.715 1.535 -4.428 199 HD22 LEU 24 HD22 LEU 24 0.548 1.842 -5.619 200 HD23 LEU 24 HD23 LEU 24 -0.171 3.184 -4.730 201 H ALA 25 HN ALA 25 1.346 5.049 -0.671 202 HA ALA 25 HA ALA 25 3.244 6.195 -2.361 203 HB1 ALA 25 HB1 ALA 25 2.885 8.239 -1.107 204 HB2 ALA 25 HB2 ALA 25 2.145 7.322 0.205 205 HB3 ALA 25 HB3 ALA 25 1.353 7.405 -1.368 206 H ALA 26 HN ALA 26 3.449 5.285 1.041 207 HA ALA 26 HA ALA 26 6.120 6.201 1.401 208 HB1 ALA 26 HB1 ALA 26 4.492 4.212 2.972 209 HB2 ALA 26 HB2 ALA 26 4.660 5.936 3.302 210 HB3 ALA 26 HB3 ALA 26 6.050 4.867 3.474 211 H TYR 27 HN TYR 27 4.632 3.130 0.568 212 HA TYR 27 HA TYR 27 6.945 1.540 0.722 213 HB2 TYR 27 HB2 TYR 27 4.855 0.421 0.724 214 HB3 TYR 27 HB1 TYR 27 4.349 1.210 -0.770 215 HD1 TYR 27 HD1 TYR 27 6.761 -1.235 0.613 216 HD2 TYR 27 HD2 TYR 27 4.777 0.226 -2.842 217 HE1 TYR 27 HE1 TYR 27 7.640 -3.135 -0.681 218 HE2 TYR 27 HE2 TYR 27 5.634 -1.668 -4.150 219 HH TYR 27 HH TYR 27 7.483 -3.271 -4.075 220 H GLU 28 HN GLU 28 5.401 3.156 -2.048 221 HA GLU 28 HA GLU 28 7.172 2.235 -4.019 222 HB2 GLU 28 HB2 GLU 28 5.634 4.842 -3.886 223 HB3 GLU 28 HB1 GLU 28 6.427 4.226 -5.325 224 HG2 GLU 28 HG2 GLU 28 4.285 2.677 -3.889 225 HG3 GLU 28 HG1 GLU 28 3.923 3.871 -5.136 226 H LYS 29 HN LYS 29 7.370 4.873 -1.748 227 HA LYS 29 HA LYS 29 9.648 6.162 -2.824 228 HB2 LYS 29 HB2 LYS 29 8.129 7.227 -1.203 229 HB3 LYS 29 HB1 LYS 29 8.633 6.077 0.025 230 HG2 LYS 29 HG2 LYS 29 10.890 6.960 -0.027 231 HG3 LYS 29 HG1 LYS 29 10.447 8.074 -1.319 232 HD2 LYS 29 HD2 LYS 29 10.477 9.239 0.806 233 HD3 LYS 29 HD1 LYS 29 8.825 9.152 0.200 234 HE2 LYS 29 HE2 LYS 29 8.803 8.680 2.550 235 HE3 LYS 29 HE1 LYS 29 8.447 7.191 1.681 236 HZ1 LYS 29 HZ1 LYS 29 11.064 7.945 2.864 237 HZ2 LYS 29 HZ2 LYS 29 10.776 6.538 1.975 238 HZ3 LYS 29 HZ3 LYS 29 9.998 6.774 3.458 239 H GLU 30 HN GLU 30 9.271 3.868 -0.123 240 HA GLU 30 HA GLU 30 12.043 3.608 0.371 241 HB2 GLU 30 HB2 GLU 30 9.778 1.738 1.078 242 HB3 GLU 30 HB1 GLU 30 11.410 1.629 1.712 243 HG2 GLU 30 HG2 GLU 30 11.154 3.835 2.742 244 HG3 GLU 30 HG1 GLU 30 9.504 3.915 2.123 245 H LEU 31 HN LEU 31 9.832 1.944 -1.750 246 HA LEU 31 HA LEU 31 11.422 -0.304 -2.339 247 HB2 LEU 31 HB2 LEU 31 8.994 -0.036 -2.917 248 HB3 LEU 31 HB1 LEU 31 9.469 1.079 -4.186 249 HG LEU 31 HG LEU 31 10.775 -0.742 -5.248 250 HD11 LEU 31 HD11 LEU 31 10.350 -3.051 -4.519 251 HD12 LEU 31 HD12 LEU 31 9.474 -2.432 -3.119 252 HD13 LEU 31 HD13 LEU 31 11.198 -2.108 -3.293 253 HD21 LEU 31 HD21 LEU 31 7.860 -1.338 -4.784 254 HD22 LEU 31 HD22 LEU 31 8.841 -1.925 -6.129 255 HD23 LEU 31 HD23 LEU 31 8.507 -0.200 -5.965 256 H ALA 32 HN ALA 32 11.205 2.890 -3.829 257 HA ALA 32 HA ALA 32 13.023 2.446 -5.916 258 HB1 ALA 32 HB1 ALA 32 12.422 5.008 -4.454 259 HB2 ALA 32 HB2 ALA 32 11.531 4.368 -5.833 260 HB3 ALA 32 HB3 ALA 32 13.209 4.872 -6.027 261 H ALA 33 HN ALA 33 13.464 3.367 -2.560 262 HA ALA 33 HA ALA 33 16.253 3.895 -2.760 263 HB1 ALA 33 HB1 ALA 33 16.206 3.959 -0.337 264 HB2 ALA 33 HB2 ALA 33 14.601 3.230 -0.334 265 HB3 ALA 33 HB3 ALA 33 14.833 4.844 -1.004 266 H TYR 34 HN TYR 34 14.332 1.043 -2.248 267 HA TYR 34 HA TYR 34 16.510 -0.534 -1.211 268 HB2 TYR 34 HB2 TYR 34 14.091 -0.907 -0.614 269 HB3 TYR 34 HB1 TYR 34 13.834 -1.486 -2.256 270 HD1 TYR 34 HD1 TYR 34 14.068 -3.755 -2.699 271 HD2 TYR 34 HD2 TYR 34 15.972 -2.115 0.732 272 HE1 TYR 34 HE1 TYR 34 14.741 -6.017 -2.002 273 HE2 TYR 34 HE2 TYR 34 16.654 -4.374 1.440 274 HH TYR 34 HH TYR 34 16.503 -7.061 -0.597 275 HN1 NH2 35 HN1 NH2 35 14.910 -0.053 -4.284 276 HN2 NH2 35 HN2 NH2 35 16.001 -1.004 -5.226 Start of MODEL 18 1 H1 ACE 0 HA1 ACE 0 15.767 -2.673 2.760 2 H2 ACE 0 HA2 ACE 0 15.823 -1.494 4.067 3 H3 ACE 0 HA3 ACE 0 14.375 -1.592 3.069 4 HA PRO 1 HA PRO 1 13.609 -4.129 1.985 5 HB2 PRO 1 HB2 PRO 1 12.574 -6.631 3.192 6 HB3 PRO 1 HB1 PRO 1 13.378 -6.391 1.631 7 HG2 PRO 1 HG2 PRO 1 14.598 -7.610 3.654 8 HG3 PRO 1 HG1 PRO 1 15.472 -6.563 2.518 9 HD2 PRO 1 HD2 PRO 1 14.601 -5.988 5.316 10 HD3 PRO 1 HD1 PRO 1 16.078 -5.484 4.469 11 HA PRO 2 HA PRO 2 9.827 -2.694 3.973 12 HB2 PRO 2 HB2 PRO 2 8.891 -1.344 1.799 13 HB3 PRO 2 HB1 PRO 2 10.112 -0.680 2.896 14 HG2 PRO 2 HG2 PRO 2 10.421 -1.789 0.187 15 HG3 PRO 2 HG1 PRO 2 11.360 -0.537 1.020 16 HD2 PRO 2 HD2 PRO 2 12.134 -3.197 0.665 17 HD3 PRO 2 HD1 PRO 2 12.859 -2.043 1.800 18 H LYS 3 HN LYS 3 7.739 -3.428 3.909 19 HA LYS 3 HA LYS 3 7.284 -5.651 2.066 20 HB2 LYS 3 HB2 LYS 3 6.057 -4.925 4.720 21 HB3 LYS 3 HB1 LYS 3 5.438 -6.220 3.707 22 HG2 LYS 3 HG2 LYS 3 7.645 -7.314 3.817 23 HG3 LYS 3 HG1 LYS 3 8.185 -6.047 4.920 24 HD2 LYS 3 HD2 LYS 3 6.557 -6.694 6.555 25 HD3 LYS 3 HD1 LYS 3 5.809 -7.828 5.429 26 HE2 LYS 3 HE2 LYS 3 7.903 -9.116 5.381 27 HE3 LYS 3 HE1 LYS 3 8.595 -8.007 6.562 28 HZ1 LYS 3 HZ1 LYS 3 6.945 -8.679 8.153 29 HZ2 LYS 3 HZ2 LYS 3 7.737 -10.052 7.567 30 HZ3 LYS 3 HZ3 LYS 3 6.181 -9.674 7.018 31 H LYS 4 HN LYS 4 5.688 -5.689 0.628 32 HA LYS 4 HA LYS 4 4.393 -3.287 -0.133 33 HB2 LYS 4 HB2 LYS 4 5.022 -5.099 -1.712 34 HB3 LYS 4 HB1 LYS 4 3.822 -6.149 -0.962 35 HG2 LYS 4 HG2 LYS 4 2.904 -5.326 -2.991 36 HG3 LYS 4 HG1 LYS 4 2.067 -4.516 -1.667 37 HD2 LYS 4 HD2 LYS 4 3.377 -2.524 -1.995 38 HD3 LYS 4 HD1 LYS 4 4.383 -3.336 -3.195 39 HE2 LYS 4 HE2 LYS 4 1.414 -2.865 -3.488 40 HE3 LYS 4 HE1 LYS 4 2.664 -1.828 -4.178 41 HZ1 LYS 4 HZ1 LYS 4 2.245 -4.699 -4.800 42 HZ2 LYS 4 HZ2 LYS 4 3.471 -3.735 -5.443 43 HZ3 LYS 4 HZ3 LYS 4 1.854 -3.398 -5.807 44 HA PRO 5 HA PRO 5 1.092 -3.519 2.916 45 HB2 PRO 5 HB2 PRO 5 -0.513 -1.666 1.590 46 HB3 PRO 5 HB1 PRO 5 0.724 -1.274 2.798 47 HG2 PRO 5 HG2 PRO 5 0.884 -1.174 -0.164 48 HG3 PRO 5 HG1 PRO 5 1.589 -0.086 1.049 49 HD2 PRO 5 HD2 PRO 5 3.095 -1.887 -0.215 50 HD3 PRO 5 HD1 PRO 5 3.358 -1.505 1.499 51 H LYS 6 HN LYS 6 -0.841 -4.538 3.051 52 HA LYS 6 HA LYS 6 -1.638 -6.231 0.926 53 HB2 LYS 6 HB2 LYS 6 -3.080 -5.505 3.483 54 HB3 LYS 6 HB1 LYS 6 -3.513 -6.836 2.420 55 HG2 LYS 6 HG2 LYS 6 -1.353 -7.890 2.870 56 HG3 LYS 6 HG1 LYS 6 -0.930 -6.556 3.942 57 HD2 LYS 6 HD2 LYS 6 -2.823 -7.103 5.380 58 HD3 LYS 6 HD1 LYS 6 -3.269 -8.426 4.303 59 HE2 LYS 6 HE2 LYS 6 -0.675 -8.200 5.829 60 HE3 LYS 6 HE1 LYS 6 -2.044 -9.212 6.284 61 HZ1 LYS 6 HZ1 LYS 6 -1.773 -10.423 4.195 62 HZ2 LYS 6 HZ2 LYS 6 -0.376 -10.503 5.143 63 HZ3 LYS 6 HZ3 LYS 6 -0.429 -9.473 3.806 64 H LYS 7 HN LYS 7 -2.839 -5.721 -0.770 65 HA LYS 7 HA LYS 7 -4.284 -3.230 -0.854 66 HB2 LYS 7 HB2 LYS 7 -3.051 -4.022 -2.843 67 HB3 LYS 7 HB1 LYS 7 -4.078 -5.449 -2.906 68 HG2 LYS 7 HG2 LYS 7 -6.023 -4.062 -3.355 69 HG3 LYS 7 HG1 LYS 7 -5.023 -2.605 -3.246 70 HD2 LYS 7 HD2 LYS 7 -3.729 -3.303 -5.165 71 HD3 LYS 7 HD1 LYS 7 -4.596 -4.837 -5.237 72 HE2 LYS 7 HE2 LYS 7 -5.843 -2.112 -5.614 73 HE3 LYS 7 HE1 LYS 7 -5.392 -3.207 -6.917 74 HZ1 LYS 7 HZ1 LYS 7 -7.409 -3.756 -4.807 75 HZ2 LYS 7 HZ2 LYS 7 -6.965 -4.826 -6.037 76 HZ3 LYS 7 HZ3 LYS 7 -7.738 -3.370 -6.420 77 HA PRO 8 HA PRO 8 -8.007 -5.171 0.764 78 HB2 PRO 8 HB2 PRO 8 -9.167 -2.567 -0.028 79 HB3 PRO 8 HB1 PRO 8 -9.159 -3.359 1.555 80 HG2 PRO 8 HG2 PRO 8 -7.662 -1.214 1.056 81 HG3 PRO 8 HG1 PRO 8 -7.132 -2.514 2.139 82 HD2 PRO 8 HD2 PRO 8 -6.276 -1.923 -0.651 83 HD3 PRO 8 HD1 PRO 8 -5.334 -2.550 0.722 84 H GLY 9 HN GLY 9 -9.637 -6.217 -0.264 85 HA2 GLY 9 HA2 GLY 9 -9.655 -6.195 -3.131 86 HA3 GLY 9 HA1 GLY 9 -10.689 -7.163 -2.087 87 H ASP 10 HN ASP 10 -12.076 -6.388 -4.062 88 HA ASP 10 HA ASP 10 -13.072 -3.707 -3.922 89 HB2 ASP 10 HB2 ASP 10 -14.130 -6.125 -5.397 90 HB3 ASP 10 HB1 ASP 10 -14.740 -4.485 -5.585 91 H ASN 11 HN ASN 11 -13.513 -6.346 -2.011 92 HA ASN 11 HA ASN 11 -16.244 -5.934 -1.257 93 HB2 ASN 11 HB2 ASN 11 -15.788 -7.397 0.617 94 HB3 ASN 11 HB1 ASN 11 -15.019 -8.074 -0.812 95 HD21 ASN 11 HD21 ASN 11 -12.758 -8.132 -0.920 96 HD22 ASN 11 HD22 ASN 11 -11.757 -7.810 0.456 97 H ALA 12 HN ALA 12 -13.374 -4.240 -0.746 98 HA ALA 12 HA ALA 12 -14.324 -2.965 1.711 99 HB1 ALA 12 HB1 ALA 12 -12.000 -3.759 1.673 100 HB2 ALA 12 HB2 ALA 12 -12.096 -2.011 1.881 101 HB3 ALA 12 HB3 ALA 12 -11.666 -2.691 0.312 102 H THR 13 HN THR 13 -14.048 -0.578 1.821 103 HA THR 13 HA THR 13 -15.381 0.612 -0.428 104 HB THR 13 HB THR 13 -15.307 2.679 1.015 105 HG1 THR 13 HG1 THR 13 -14.851 1.730 3.358 106 HG21 THR 13 HG21 THR 13 -17.216 1.126 0.975 107 HG22 THR 13 HG22 THR 13 -16.995 1.874 2.556 108 HG23 THR 13 HG23 THR 13 -16.478 0.210 2.289 109 HA PRO 14 HA PRO 14 -11.961 2.495 -2.580 110 HB2 PRO 14 HB2 PRO 14 -13.552 5.017 -2.348 111 HB3 PRO 14 HB1 PRO 14 -12.813 4.279 -3.785 112 HG2 PRO 14 HG2 PRO 14 -15.400 4.104 -3.431 113 HG3 PRO 14 HG1 PRO 14 -14.475 2.697 -4.002 114 HD2 PRO 14 HD2 PRO 14 -15.584 3.235 -1.270 115 HD3 PRO 14 HD1 PRO 14 -15.499 1.707 -2.170 116 H GLU 15 HN GLU 15 -13.305 4.021 0.281 117 HA GLU 15 HA GLU 15 -11.205 5.812 0.814 118 HB2 GLU 15 HB2 GLU 15 -13.483 5.784 1.912 119 HB3 GLU 15 HB1 GLU 15 -12.917 4.431 2.880 120 HG2 GLU 15 HG2 GLU 15 -12.696 6.415 4.171 121 HG3 GLU 15 HG1 GLU 15 -11.081 5.882 3.714 122 H LYS 16 HN LYS 16 -11.613 2.389 1.437 123 HA LYS 16 HA LYS 16 -9.344 2.217 3.191 124 HB2 LYS 16 HB2 LYS 16 -11.380 0.667 3.195 125 HB3 LYS 16 HB1 LYS 16 -10.685 -0.080 1.762 126 HG2 LYS 16 HG2 LYS 16 -10.120 -1.385 3.704 127 HG3 LYS 16 HG1 LYS 16 -8.658 -0.619 3.078 128 HD2 LYS 16 HD2 LYS 16 -8.745 1.072 4.794 129 HD3 LYS 16 HD1 LYS 16 -10.307 0.479 5.357 130 HE2 LYS 16 HE2 LYS 16 -8.549 -0.267 6.842 131 HE3 LYS 16 HE1 LYS 16 -9.247 -1.647 6.000 132 HZ1 LYS 16 HZ1 LYS 16 -6.689 -0.300 5.310 133 HZ2 LYS 16 HZ2 LYS 16 -7.361 -1.607 4.477 134 HZ3 LYS 16 HZ3 LYS 16 -6.848 -1.799 6.073 135 H LEU 17 HN LEU 17 -10.033 1.754 -0.206 136 HA LEU 17 HA LEU 17 -7.486 0.753 -0.932 137 HB2 LEU 17 HB2 LEU 17 -9.725 2.043 -2.423 138 HB3 LEU 17 HB1 LEU 17 -8.160 1.907 -3.203 139 HG LEU 17 HG LEU 17 -9.509 0.064 -3.909 140 HD11 LEU 17 HD11 LEU 17 -8.164 -1.825 -3.227 141 HD12 LEU 17 HD12 LEU 17 -7.553 -0.920 -1.845 142 HD13 LEU 17 HD13 LEU 17 -7.145 -0.409 -3.482 143 HD21 LEU 17 HD21 LEU 17 -10.490 -1.545 -2.372 144 HD22 LEU 17 HD22 LEU 17 -11.133 0.072 -2.084 145 HD23 LEU 17 HD23 LEU 17 -9.917 -0.601 -0.998 146 H ALA 18 HN ALA 18 -8.800 3.986 -0.543 147 HA ALA 18 HA ALA 18 -6.651 5.467 -1.524 148 HB1 ALA 18 HB1 ALA 18 -8.823 6.431 -0.920 149 HB2 ALA 18 HB2 ALA 18 -7.486 7.286 -0.149 150 HB3 ALA 18 HB3 ALA 18 -8.463 6.150 0.783 151 H ALA 19 HN ALA 19 -7.272 4.126 1.680 152 HA ALA 19 HA ALA 19 -4.978 4.995 2.990 153 HB1 ALA 19 HB1 ALA 19 -5.334 3.146 4.517 154 HB2 ALA 19 HB2 ALA 19 -6.406 2.370 3.351 155 HB3 ALA 19 HB3 ALA 19 -6.874 3.898 4.096 156 H TYR 20 HN TYR 20 -5.534 2.130 0.990 157 HA TYR 20 HA TYR 20 -2.973 1.003 1.232 158 HB2 TYR 20 HB2 TYR 20 -4.628 -0.394 0.286 159 HB3 TYR 20 HB1 TYR 20 -5.089 0.819 -0.900 160 HD1 TYR 20 HD1 TYR 20 -4.244 0.708 -3.050 161 HD2 TYR 20 HD2 TYR 20 -2.210 -1.347 0.067 162 HE1 TYR 20 HE1 TYR 20 -2.734 -0.298 -4.712 163 HE2 TYR 20 HE2 TYR 20 -0.692 -2.361 -1.588 164 HH TYR 20 HH TYR 20 -0.574 -1.300 -4.865 165 H GLU 21 HN GLU 21 -4.306 3.316 -1.087 166 HA GLU 21 HA GLU 21 -2.031 3.557 -2.703 167 HB2 GLU 21 HB2 GLU 21 -4.192 5.578 -2.082 168 HB3 GLU 21 HB1 GLU 21 -2.976 5.795 -3.329 169 HG2 GLU 21 HG2 GLU 21 -3.821 3.777 -4.470 170 HG3 GLU 21 HG1 GLU 21 -5.072 3.631 -3.233 171 H LYS 22 HN LYS 22 -2.887 5.108 0.337 172 HA LYS 22 HA LYS 22 -0.739 6.975 0.287 173 HB2 LYS 22 HB2 LYS 22 -2.779 7.256 1.680 174 HB3 LYS 22 HB1 LYS 22 -2.238 5.920 2.688 175 HG2 LYS 22 HG2 LYS 22 -1.711 8.016 3.752 176 HG3 LYS 22 HG1 LYS 22 -0.220 7.203 3.269 177 HD2 LYS 22 HD2 LYS 22 -0.104 8.629 1.270 178 HD3 LYS 22 HD1 LYS 22 -1.580 9.450 1.778 179 HE2 LYS 22 HE2 LYS 22 -0.436 10.166 3.842 180 HE3 LYS 22 HE1 LYS 22 1.042 9.396 3.268 181 HZ1 LYS 22 HZ1 LYS 22 1.044 10.895 1.376 182 HZ2 LYS 22 HZ2 LYS 22 1.051 11.765 2.825 183 HZ3 LYS 22 HZ3 LYS 22 -0.375 11.634 1.925 184 H GLU 23 HN GLU 23 -1.209 3.772 1.699 185 HA GLU 23 HA GLU 23 1.348 3.554 2.887 186 HB2 GLU 23 HB2 GLU 23 -0.546 1.427 1.872 187 HB3 GLU 23 HB1 GLU 23 0.913 1.084 2.793 188 HG2 GLU 23 HG2 GLU 23 -1.440 2.696 3.757 189 HG3 GLU 23 HG1 GLU 23 -1.076 1.021 4.190 190 H LEU 24 HN LEU 24 0.090 2.933 -0.297 191 HA LEU 24 HA LEU 24 2.302 1.607 -1.416 192 HB2 LEU 24 HB2 LEU 24 0.038 1.756 -2.443 193 HB3 LEU 24 HB1 LEU 24 0.337 3.450 -2.788 194 HG LEU 24 HG LEU 24 2.244 2.792 -4.229 195 HD11 LEU 24 HD11 LEU 24 2.479 0.471 -4.910 196 HD12 LEU 24 HD12 LEU 24 1.218 -0.005 -3.772 197 HD13 LEU 24 HD13 LEU 24 2.746 0.647 -3.176 198 HD21 LEU 24 HD21 LEU 24 0.035 3.243 -5.163 199 HD22 LEU 24 HD22 LEU 24 -0.404 1.548 -4.950 200 HD23 LEU 24 HD23 LEU 24 0.879 1.992 -6.075 201 H ALA 25 HN ALA 25 1.456 5.020 -1.166 202 HA ALA 25 HA ALA 25 3.596 6.067 -2.632 203 HB1 ALA 25 HB1 ALA 25 1.623 7.359 -1.990 204 HB2 ALA 25 HB2 ALA 25 3.113 8.161 -1.491 205 HB3 ALA 25 HB3 ALA 25 2.136 7.295 -0.304 206 H ALA 26 HN ALA 26 3.283 5.259 0.792 207 HA ALA 26 HA ALA 26 5.871 6.166 1.531 208 HB1 ALA 26 HB1 ALA 26 4.099 4.139 2.886 209 HB2 ALA 26 HB2 ALA 26 4.070 5.881 3.161 210 HB3 ALA 26 HB3 ALA 26 5.495 4.940 3.605 211 H TYR 27 HN TYR 27 4.529 3.049 0.588 212 HA TYR 27 HA TYR 27 6.851 1.522 1.011 213 HB2 TYR 27 HB2 TYR 27 4.763 0.383 0.813 214 HB3 TYR 27 HB1 TYR 27 4.460 1.083 -0.779 215 HD1 TYR 27 HD1 TYR 27 6.671 -1.244 1.060 216 HD2 TYR 27 HD2 TYR 27 5.206 0.008 -2.718 217 HE1 TYR 27 HE1 TYR 27 7.756 -3.188 0.008 218 HE2 TYR 27 HE2 TYR 27 6.271 -1.935 -3.786 219 HH TYR 27 HH TYR 27 7.613 -4.534 -1.948 220 H GLU 28 HN GLU 28 5.557 3.012 -1.964 221 HA GLU 28 HA GLU 28 7.612 2.064 -3.633 222 HB2 GLU 28 HB2 GLU 28 5.801 4.464 -3.927 223 HB3 GLU 28 HB1 GLU 28 6.916 3.934 -5.175 224 HG2 GLU 28 HG2 GLU 28 5.749 1.710 -5.145 225 HG3 GLU 28 HG1 GLU 28 4.529 2.443 -4.097 226 H LYS 29 HN LYS 29 7.435 4.769 -1.471 227 HA LYS 29 HA LYS 29 9.686 6.202 -2.391 228 HB2 LYS 29 HB2 LYS 29 8.058 7.142 -0.805 229 HB3 LYS 29 HB1 LYS 29 8.552 5.966 0.404 230 HG2 LYS 29 HG2 LYS 29 10.776 6.946 0.480 231 HG3 LYS 29 HG1 LYS 29 10.321 8.110 -0.764 232 HD2 LYS 29 HD2 LYS 29 10.219 9.135 1.447 233 HD3 LYS 29 HD1 LYS 29 8.605 9.034 0.744 234 HE2 LYS 29 HE2 LYS 29 8.511 8.405 3.070 235 HE3 LYS 29 HE1 LYS 29 8.195 6.988 2.073 236 HZ1 LYS 29 HZ1 LYS 29 10.783 7.654 3.367 237 HZ2 LYS 29 HZ2 LYS 29 10.487 6.288 2.419 238 HZ3 LYS 29 HZ3 LYS 29 9.691 6.481 3.898 239 H GLU 30 HN GLU 30 9.331 3.794 0.211 240 HA GLU 30 HA GLU 30 12.096 3.589 0.767 241 HB2 GLU 30 HB2 GLU 30 9.905 1.558 1.260 242 HB3 GLU 30 HB1 GLU 30 11.502 1.536 1.987 243 HG2 GLU 30 HG2 GLU 30 11.022 3.639 3.128 244 HG3 GLU 30 HG1 GLU 30 9.421 3.671 2.389 245 H LEU 31 HN LEU 31 9.952 1.947 -1.441 246 HA LEU 31 HA LEU 31 11.655 -0.155 -2.219 247 HB2 LEU 31 HB2 LEU 31 9.187 0.026 -2.679 248 HB3 LEU 31 HB1 LEU 31 9.567 1.202 -3.925 249 HG LEU 31 HG LEU 31 10.919 -0.532 -5.084 250 HD11 LEU 31 HD11 LEU 31 11.413 -1.939 -3.162 251 HD12 LEU 31 HD12 LEU 31 10.618 -2.867 -4.433 252 HD13 LEU 31 HD13 LEU 31 9.706 -2.353 -3.014 253 HD21 LEU 31 HD21 LEU 31 8.979 -1.791 -5.914 254 HD22 LEU 31 HD22 LEU 31 8.649 -0.065 -5.777 255 HD23 LEU 31 HD23 LEU 31 8.025 -1.180 -4.564 256 H ALA 32 HN ALA 32 11.171 3.092 -3.535 257 HA ALA 32 HA ALA 32 12.876 2.849 -5.750 258 HB1 ALA 32 HB1 ALA 32 12.867 5.287 -5.795 259 HB2 ALA 32 HB2 ALA 32 12.168 5.316 -4.175 260 HB3 ALA 32 HB3 ALA 32 11.248 4.643 -5.521 261 H ALA 33 HN ALA 33 13.511 3.478 -2.384 262 HA ALA 33 HA ALA 33 16.265 4.210 -2.840 263 HB1 ALA 33 HB1 ALA 33 15.072 5.223 -1.005 264 HB2 ALA 33 HB2 ALA 33 16.398 4.241 -0.380 265 HB3 ALA 33 HB3 ALA 33 14.741 3.638 -0.310 266 H TYR 34 HN TYR 34 14.451 1.332 -2.284 267 HA TYR 34 HA TYR 34 16.662 -0.231 -1.292 268 HB2 TYR 34 HB2 TYR 34 14.337 -0.738 -0.626 269 HB3 TYR 34 HB1 TYR 34 13.939 -1.093 -2.302 270 HD1 TYR 34 HD1 TYR 34 14.177 -3.258 -3.129 271 HD2 TYR 34 HD2 TYR 34 16.157 -2.182 0.475 272 HE1 TYR 34 HE1 TYR 34 14.818 -5.608 -2.791 273 HE2 TYR 34 HE2 TYR 34 16.808 -4.532 0.823 274 HH TYR 34 HH TYR 34 16.491 -6.904 -1.617 275 HN1 NH2 35 HN1 NH2 35 15.115 0.399 -4.341 276 HN2 NH2 35 HN2 NH2 35 16.178 -0.549 -5.320 Start of MODEL 19 1 H1 ACE 0 HA1 ACE 0 14.863 -0.475 5.677 2 H2 ACE 0 HA2 ACE 0 14.130 -1.016 4.170 3 H3 ACE 0 HA3 ACE 0 15.671 -1.710 4.665 4 HA PRO 1 HA PRO 1 13.810 -3.485 3.138 5 HB2 PRO 1 HB2 PRO 1 12.630 -5.974 3.586 6 HB3 PRO 1 HB1 PRO 1 14.323 -5.721 3.136 7 HG2 PRO 1 HG2 PRO 1 13.133 -6.206 5.813 8 HG3 PRO 1 HG1 PRO 1 14.660 -6.796 5.123 9 HD2 PRO 1 HD2 PRO 1 14.649 -4.789 6.890 10 HD3 PRO 1 HD1 PRO 1 15.768 -4.787 5.510 11 HA PRO 2 HA PRO 2 9.658 -2.060 4.006 12 HB2 PRO 2 HB2 PRO 2 9.114 -1.173 1.495 13 HB3 PRO 2 HB1 PRO 2 10.131 -0.269 2.634 14 HG2 PRO 2 HG2 PRO 2 10.910 -1.955 0.324 15 HG3 PRO 2 HG1 PRO 2 11.634 -0.452 0.929 16 HD2 PRO 2 HD2 PRO 2 12.659 -2.963 1.389 17 HD3 PRO 2 HD1 PRO 2 12.972 -1.550 2.417 18 H LYS 3 HN LYS 3 7.645 -2.872 3.756 19 HA LYS 3 HA LYS 3 7.376 -5.214 1.990 20 HB2 LYS 3 HB2 LYS 3 6.176 -4.633 4.697 21 HB3 LYS 3 HB1 LYS 3 5.592 -5.926 3.661 22 HG2 LYS 3 HG2 LYS 3 7.743 -7.012 3.732 23 HG3 LYS 3 HG1 LYS 3 8.413 -5.677 4.673 24 HD2 LYS 3 HD2 LYS 3 6.972 -6.181 6.523 25 HD3 LYS 3 HD1 LYS 3 6.103 -7.389 5.574 26 HE2 LYS 3 HE2 LYS 3 7.694 -8.416 7.124 27 HE3 LYS 3 HE1 LYS 3 8.101 -8.758 5.446 28 HZ1 LYS 3 HZ1 LYS 3 9.377 -6.660 7.113 29 HZ2 LYS 3 HZ2 LYS 3 9.799 -7.069 5.526 30 HZ3 LYS 3 HZ3 LYS 3 10.045 -8.177 6.780 31 H LYS 4 HN LYS 4 5.509 -5.417 0.736 32 HA LYS 4 HA LYS 4 4.154 -2.906 0.245 33 HB2 LYS 4 HB2 LYS 4 4.974 -4.334 -1.635 34 HB3 LYS 4 HB1 LYS 4 3.810 -5.571 -1.158 35 HG2 LYS 4 HG2 LYS 4 1.980 -3.977 -1.584 36 HG3 LYS 4 HG1 LYS 4 3.166 -2.790 -2.129 37 HD2 LYS 4 HD2 LYS 4 3.890 -4.402 -3.876 38 HD3 LYS 4 HD1 LYS 4 2.580 -5.474 -3.371 39 HE2 LYS 4 HE2 LYS 4 0.951 -3.715 -3.882 40 HE3 LYS 4 HE1 LYS 4 2.257 -2.654 -4.406 41 HZ1 LYS 4 HZ1 LYS 4 1.577 -5.262 -5.646 42 HZ2 LYS 4 HZ2 LYS 4 2.774 -4.193 -6.169 43 HZ3 LYS 4 HZ3 LYS 4 1.147 -3.748 -6.261 44 HA PRO 5 HA PRO 5 0.647 -4.045 2.793 45 HB2 PRO 5 HB2 PRO 5 -1.068 -2.144 1.807 46 HB3 PRO 5 HB1 PRO 5 0.178 -1.804 3.024 47 HG2 PRO 5 HG2 PRO 5 0.248 -1.338 0.082 48 HG3 PRO 5 HG1 PRO 5 0.795 -0.289 1.404 49 HD2 PRO 5 HD2 PRO 5 2.533 -1.745 -0.024 50 HD3 PRO 5 HD1 PRO 5 2.753 -1.467 1.718 51 H LYS 6 HN LYS 6 -1.415 -4.962 2.509 52 HA LYS 6 HA LYS 6 -1.735 -6.447 0.078 53 HB2 LYS 6 HB2 LYS 6 -3.614 -6.165 2.434 54 HB3 LYS 6 HB1 LYS 6 -3.681 -7.417 1.201 55 HG2 LYS 6 HG2 LYS 6 -1.593 -8.338 1.949 56 HG3 LYS 6 HG1 LYS 6 -1.372 -7.008 3.087 57 HD2 LYS 6 HD2 LYS 6 -3.416 -7.716 4.266 58 HD3 LYS 6 HD1 LYS 6 -3.559 -9.083 3.162 59 HE2 LYS 6 HE2 LYS 6 -1.237 -8.555 5.011 60 HE3 LYS 6 HE1 LYS 6 -2.528 -9.720 5.299 61 HZ1 LYS 6 HZ1 LYS 6 -1.842 -10.892 3.288 62 HZ2 LYS 6 HZ2 LYS 6 -0.588 -10.808 4.415 63 HZ3 LYS 6 HZ3 LYS 6 -0.575 -9.792 3.063 64 H LYS 7 HN LYS 7 -2.919 -5.896 -1.667 65 HA LYS 7 HA LYS 7 -4.271 -3.349 -1.644 66 HB2 LYS 7 HB2 LYS 7 -2.872 -4.074 -3.593 67 HB3 LYS 7 HB1 LYS 7 -4.063 -5.325 -3.926 68 HG2 LYS 7 HG2 LYS 7 -5.779 -3.595 -4.254 69 HG3 LYS 7 HG1 LYS 7 -4.556 -2.350 -3.960 70 HD2 LYS 7 HD2 LYS 7 -3.286 -3.165 -5.899 71 HD3 LYS 7 HD1 LYS 7 -4.539 -4.372 -6.201 72 HE2 LYS 7 HE2 LYS 7 -4.948 -1.379 -6.203 73 HE3 LYS 7 HE1 LYS 7 -4.790 -2.387 -7.640 74 HZ1 LYS 7 HZ1 LYS 7 -7.105 -1.906 -7.126 75 HZ2 LYS 7 HZ2 LYS 7 -6.943 -2.626 -5.606 76 HZ3 LYS 7 HZ3 LYS 7 -6.794 -3.564 -7.003 77 HA PRO 8 HA PRO 8 -8.244 -5.344 -1.098 78 HB2 PRO 8 HB2 PRO 8 -9.484 -3.144 -0.141 79 HB3 PRO 8 HB1 PRO 8 -8.379 -4.101 0.859 80 HG2 PRO 8 HG2 PRO 8 -7.991 -1.459 -0.362 81 HG3 PRO 8 HG1 PRO 8 -7.245 -2.169 1.079 82 HD2 PRO 8 HD2 PRO 8 -6.123 -1.965 -1.518 83 HD3 PRO 8 HD1 PRO 8 -5.441 -2.789 -0.097 84 H GLY 9 HN GLY 9 -10.318 -5.082 -2.136 85 HA2 GLY 9 HA2 GLY 9 -10.759 -2.858 -3.900 86 HA3 GLY 9 HA1 GLY 9 -10.380 -4.343 -4.753 87 H ASP 10 HN ASP 10 -11.721 -6.281 -3.945 88 HA ASP 10 HA ASP 10 -14.396 -5.683 -4.634 89 HB2 ASP 10 HB2 ASP 10 -13.311 -8.230 -3.415 90 HB3 ASP 10 HB1 ASP 10 -14.863 -8.053 -4.221 91 H ASN 11 HN ASN 11 -13.216 -7.188 -1.648 92 HA ASN 11 HA ASN 11 -15.703 -6.448 -0.330 93 HB2 ASN 11 HB2 ASN 11 -14.835 -7.929 1.510 94 HB3 ASN 11 HB1 ASN 11 -15.071 -8.736 -0.034 95 HD21 ASN 11 HD21 ASN 11 -12.729 -7.648 2.301 96 HD22 ASN 11 HD22 ASN 11 -11.375 -8.473 1.609 97 H ALA 12 HN ALA 12 -14.108 -4.267 -0.878 98 HA ALA 12 HA ALA 12 -13.394 -3.399 1.818 99 HB1 ALA 12 HB1 ALA 12 -11.652 -2.921 -0.584 100 HB2 ALA 12 HB2 ALA 12 -11.320 -4.079 0.705 101 HB3 ALA 12 HB3 ALA 12 -11.356 -2.352 1.059 102 H THR 13 HN THR 13 -13.072 -0.995 1.882 103 HA THR 13 HA THR 13 -15.125 0.297 0.253 104 HB THR 13 HB THR 13 -14.988 2.104 1.947 105 HG1 THR 13 HG1 THR 13 -13.813 1.352 3.948 106 HG21 THR 13 HG21 THR 13 -16.068 0.879 3.743 107 HG22 THR 13 HG22 THR 13 -15.416 -0.638 3.123 108 HG23 THR 13 HG23 THR 13 -16.598 0.264 2.177 109 HA PRO 14 HA PRO 14 -12.251 2.820 -2.089 110 HB2 PRO 14 HB2 PRO 14 -13.972 5.107 -1.220 111 HB3 PRO 14 HB1 PRO 14 -13.448 4.653 -2.855 112 HG2 PRO 14 HG2 PRO 14 -15.912 4.178 -2.119 113 HG3 PRO 14 HG1 PRO 14 -15.002 2.953 -3.031 114 HD2 PRO 14 HD2 PRO 14 -15.628 3.027 -0.098 115 HD3 PRO 14 HD1 PRO 14 -15.634 1.648 -1.216 116 H GLU 15 HN GLU 15 -13.292 3.855 1.102 117 HA GLU 15 HA GLU 15 -11.235 5.715 1.590 118 HB2 GLU 15 HB2 GLU 15 -12.919 4.105 3.514 119 HB3 GLU 15 HB1 GLU 15 -11.871 5.437 3.980 120 HG2 GLU 15 HG2 GLU 15 -14.266 5.596 2.168 121 HG3 GLU 15 HG1 GLU 15 -14.159 6.184 3.825 122 H LYS 16 HN LYS 16 -11.453 2.241 1.937 123 HA LYS 16 HA LYS 16 -9.053 1.947 3.438 124 HB2 LYS 16 HB2 LYS 16 -10.789 0.214 3.429 125 HB3 LYS 16 HB1 LYS 16 -10.541 -0.037 1.704 126 HG2 LYS 16 HG2 LYS 16 -9.448 -1.793 2.930 127 HG3 LYS 16 HG1 LYS 16 -8.229 -0.764 2.178 128 HD2 LYS 16 HD2 LYS 16 -7.523 -1.281 4.413 129 HD3 LYS 16 HD1 LYS 16 -7.973 0.422 4.348 130 HE2 LYS 16 HE2 LYS 16 -8.828 -0.608 6.377 131 HE3 LYS 16 HE1 LYS 16 -10.158 -0.127 5.324 132 HZ1 LYS 16 HZ1 LYS 16 -10.360 -2.411 4.586 133 HZ2 LYS 16 HZ2 LYS 16 -10.497 -2.328 6.269 134 HZ3 LYS 16 HZ3 LYS 16 -9.060 -2.877 5.563 135 H LEU 17 HN LEU 17 -9.897 1.984 0.034 136 HA LEU 17 HA LEU 17 -7.357 1.286 -0.973 137 HB2 LEU 17 HB2 LEU 17 -9.767 2.614 -2.095 138 HB3 LEU 17 HB1 LEU 17 -8.254 2.810 -2.962 139 HG LEU 17 HG LEU 17 -9.497 0.993 -3.931 140 HD11 LEU 17 HD11 LEU 17 -7.872 -0.804 -3.760 141 HD12 LEU 17 HD12 LEU 17 -7.198 -0.076 -2.304 142 HD13 LEU 17 HD13 LEU 17 -7.068 0.763 -3.849 143 HD21 LEU 17 HD21 LEU 17 -10.884 0.427 -2.001 144 HD22 LEU 17 HD22 LEU 17 -9.482 -0.281 -1.200 145 HD23 LEU 17 HD23 LEU 17 -10.106 -1.000 -2.683 146 H ALA 18 HN ALA 18 -8.783 4.328 0.024 147 HA ALA 18 HA ALA 18 -6.802 6.073 -0.896 148 HB1 ALA 18 HB1 ALA 18 -7.634 7.623 0.771 149 HB2 ALA 18 HB2 ALA 18 -8.454 6.307 1.610 150 HB3 ALA 18 HB3 ALA 18 -8.978 6.784 -0.004 151 H ALA 19 HN ALA 19 -7.119 4.336 2.164 152 HA ALA 19 HA ALA 19 -4.715 5.195 3.323 153 HB1 ALA 19 HB1 ALA 19 -6.519 4.099 4.573 154 HB2 ALA 19 HB2 ALA 19 -4.962 3.307 4.822 155 HB3 ALA 19 HB3 ALA 19 -6.157 2.587 3.742 156 H TYR 20 HN TYR 20 -5.497 2.423 1.263 157 HA TYR 20 HA TYR 20 -2.995 1.178 1.359 158 HB2 TYR 20 HB2 TYR 20 -4.898 0.001 0.436 159 HB3 TYR 20 HB1 TYR 20 -5.049 1.188 -0.855 160 HD1 TYR 20 HD1 TYR 20 -3.850 0.940 -2.865 161 HD2 TYR 20 HD2 TYR 20 -2.802 -1.422 0.507 162 HE1 TYR 20 HE1 TYR 20 -2.335 -0.396 -4.279 163 HE2 TYR 20 HE2 TYR 20 -1.288 -2.765 -0.893 164 HH TYR 20 HH TYR 20 -0.988 -3.348 -3.235 165 H GLU 21 HN GLU 21 -4.261 3.642 -0.851 166 HA GLU 21 HA GLU 21 -2.023 3.734 -2.545 167 HB2 GLU 21 HB2 GLU 21 -4.013 5.902 -1.850 168 HB3 GLU 21 HB1 GLU 21 -2.820 6.035 -3.132 169 HG2 GLU 21 HG2 GLU 21 -3.857 4.033 -4.205 170 HG3 GLU 21 HG1 GLU 21 -5.124 4.101 -2.977 171 H LYS 22 HN LYS 22 -2.692 5.287 0.530 172 HA LYS 22 HA LYS 22 -0.459 7.046 0.451 173 HB2 LYS 22 HB2 LYS 22 -2.554 7.229 1.913 174 HB3 LYS 22 HB1 LYS 22 -1.810 6.028 2.950 175 HG2 LYS 22 HG2 LYS 22 -0.520 8.665 2.277 176 HG3 LYS 22 HG1 LYS 22 -1.563 8.420 3.673 177 HD2 LYS 22 HD2 LYS 22 0.973 6.882 3.129 178 HD3 LYS 22 HD1 LYS 22 0.854 8.274 4.205 179 HE2 LYS 22 HE2 LYS 22 -0.615 5.656 4.512 180 HE3 LYS 22 HE1 LYS 22 0.785 6.171 5.447 181 HZ1 LYS 22 HZ1 LYS 22 -1.242 6.533 6.676 182 HZ2 LYS 22 HZ2 LYS 22 -1.877 7.485 5.434 183 HZ3 LYS 22 HZ3 LYS 22 -0.530 8.021 6.305 184 H GLU 23 HN GLU 23 -1.070 3.870 1.894 185 HA GLU 23 HA GLU 23 1.507 3.476 2.973 186 HB2 GLU 23 HB2 GLU 23 -0.550 1.477 2.010 187 HB3 GLU 23 HB1 GLU 23 0.913 1.038 2.879 188 HG2 GLU 23 HG2 GLU 23 -1.294 2.791 3.939 189 HG3 GLU 23 HG1 GLU 23 -1.049 1.083 4.326 190 H LEU 24 HN LEU 24 0.086 2.837 -0.160 191 HA LEU 24 HA LEU 24 2.221 1.374 -1.272 192 HB2 LEU 24 HB2 LEU 24 -0.104 1.509 -2.195 193 HB3 LEU 24 HB1 LEU 24 0.251 3.141 -2.727 194 HG LEU 24 HG LEU 24 2.058 2.258 -4.176 195 HD11 LEU 24 HD11 LEU 24 2.521 0.214 -2.889 196 HD12 LEU 24 HD12 LEU 24 2.232 -0.114 -4.597 197 HD13 LEU 24 HD13 LEU 24 0.971 -0.447 -3.410 198 HD21 LEU 24 HD21 LEU 24 -0.645 1.010 -4.651 199 HD22 LEU 24 HD22 LEU 24 0.591 1.324 -5.868 200 HD23 LEU 24 HD23 LEU 24 -0.197 2.669 -5.045 201 H ALA 25 HN ALA 25 1.423 4.827 -1.317 202 HA ALA 25 HA ALA 25 3.542 5.671 -2.936 203 HB1 ALA 25 HB1 ALA 25 1.627 7.080 -2.374 204 HB2 ALA 25 HB2 ALA 25 3.150 7.883 -1.991 205 HB3 ALA 25 HB3 ALA 25 2.182 7.164 -0.703 206 H ALA 26 HN ALA 26 3.318 5.169 0.544 207 HA ALA 26 HA ALA 26 5.917 6.090 1.176 208 HB1 ALA 26 HB1 ALA 26 4.155 5.857 2.854 209 HB2 ALA 26 HB2 ALA 26 5.591 4.940 3.303 210 HB3 ALA 26 HB3 ALA 26 4.184 4.107 2.643 211 H TYR 27 HN TYR 27 4.570 2.927 0.419 212 HA TYR 27 HA TYR 27 6.916 1.432 0.806 213 HB2 TYR 27 HB2 TYR 27 4.897 0.213 0.739 214 HB3 TYR 27 HB1 TYR 27 4.413 0.939 -0.795 215 HD1 TYR 27 HD1 TYR 27 6.878 -1.365 0.737 216 HD2 TYR 27 HD2 TYR 27 4.953 -0.086 -2.818 217 HE1 TYR 27 HE1 TYR 27 7.888 -3.253 -0.476 218 HE2 TYR 27 HE2 TYR 27 5.943 -1.969 -4.047 219 HH TYR 27 HH TYR 27 7.840 -3.483 -3.881 220 H GLU 28 HN GLU 28 5.500 2.804 -2.168 221 HA GLU 28 HA GLU 28 7.478 1.813 -3.904 222 HB2 GLU 28 HB2 GLU 28 5.725 4.267 -4.177 223 HB3 GLU 28 HB1 GLU 28 6.709 3.601 -5.471 224 HG2 GLU 28 HG2 GLU 28 5.432 1.513 -5.369 225 HG3 GLU 28 HG1 GLU 28 4.422 2.196 -4.090 226 H LYS 29 HN LYS 29 7.328 4.655 -1.892 227 HA LYS 29 HA LYS 29 9.556 6.030 -2.941 228 HB2 LYS 29 HB2 LYS 29 7.844 7.013 -1.430 229 HB3 LYS 29 HB1 LYS 29 8.481 6.038 -0.114 230 HG2 LYS 29 HG2 LYS 29 10.595 7.206 -0.221 231 HG3 LYS 29 HG1 LYS 29 10.042 8.134 -1.617 232 HD2 LYS 29 HD2 LYS 29 8.860 8.221 1.167 233 HD3 LYS 29 HD1 LYS 29 9.880 9.458 0.429 234 HE2 LYS 29 HE2 LYS 29 8.182 9.814 -1.303 235 HE3 LYS 29 HE1 LYS 29 7.161 8.589 -0.555 236 HZ1 LYS 29 HZ1 LYS 29 7.000 9.943 1.415 237 HZ2 LYS 29 HZ2 LYS 29 6.507 10.834 0.065 238 HZ3 LYS 29 HZ3 LYS 29 8.029 11.108 0.747 239 H GLU 30 HN GLU 30 9.225 3.782 -0.207 240 HA GLU 30 HA GLU 30 12.001 3.676 0.377 241 HB2 GLU 30 HB2 GLU 30 9.751 1.773 1.042 242 HB3 GLU 30 HB1 GLU 30 11.393 1.576 1.623 243 HG2 GLU 30 HG2 GLU 30 11.237 3.749 2.759 244 HG3 GLU 30 HG1 GLU 30 9.568 3.892 2.209 245 H LEU 31 HN LEU 31 9.905 1.892 -1.766 246 HA LEU 31 HA LEU 31 11.586 -0.286 -2.331 247 HB2 LEU 31 HB2 LEU 31 9.170 -0.142 -2.908 248 HB3 LEU 31 HB1 LEU 31 9.567 1.030 -4.152 249 HG LEU 31 HG LEU 31 10.933 -0.695 -5.294 250 HD11 LEU 31 HD11 LEU 31 11.472 -2.070 -3.370 251 HD12 LEU 31 HD12 LEU 31 10.672 -3.033 -4.612 252 HD13 LEU 31 HD13 LEU 31 9.774 -2.509 -3.186 253 HD21 LEU 31 HD21 LEU 31 8.648 -0.290 -5.988 254 HD22 LEU 31 HD22 LEU 31 8.055 -1.411 -4.762 255 HD23 LEU 31 HD23 LEU 31 9.024 -2.010 -6.108 256 H ALA 32 HN ALA 32 11.298 2.899 -3.811 257 HA ALA 32 HA ALA 32 13.044 2.504 -5.961 258 HB1 ALA 32 HB1 ALA 32 11.524 4.398 -5.796 259 HB2 ALA 32 HB2 ALA 32 13.184 4.932 -6.057 260 HB3 ALA 32 HB3 ALA 32 12.465 5.041 -4.451 261 H ALA 33 HN ALA 33 13.634 3.273 -2.601 262 HA ALA 33 HA ALA 33 16.447 3.790 -3.043 263 HB1 ALA 33 HB1 ALA 33 15.279 5.095 -1.385 264 HB2 ALA 33 HB2 ALA 33 16.514 4.107 -0.602 265 HB3 ALA 33 HB3 ALA 33 14.816 3.630 -0.521 266 H TYR 34 HN TYR 34 14.482 1.088 -2.539 267 HA TYR 34 HA TYR 34 16.526 -0.473 -1.181 268 HB2 TYR 34 HB2 TYR 34 14.065 -0.657 -0.616 269 HB3 TYR 34 HB1 TYR 34 13.828 -1.393 -2.197 270 HD1 TYR 34 HD1 TYR 34 15.897 -1.801 0.876 271 HD2 TYR 34 HD2 TYR 34 13.905 -3.699 -2.363 272 HE1 TYR 34 HE1 TYR 34 16.437 -4.000 1.844 273 HE2 TYR 34 HE2 TYR 34 14.433 -5.902 -1.409 274 HH TYR 34 HH TYR 34 16.067 -6.902 0.106 275 HN1 NH2 35 HN1 NH2 35 18.132 -0.604 -2.717 276 HN2 NH2 35 HN2 NH2 35 17.972 -1.520 -4.172 Start of MODEL 20 1 H1 ACE 0 HA1 ACE 0 15.734 -2.613 1.744 2 H2 ACE 0 HA2 ACE 0 16.188 -1.491 3.021 3 H3 ACE 0 HA3 ACE 0 14.559 -1.411 2.356 4 HA PRO 1 HA PRO 1 13.696 -4.244 1.335 5 HB2 PRO 1 HB2 PRO 1 12.822 -6.557 3.009 6 HB3 PRO 1 HB1 PRO 1 13.310 -6.532 1.305 7 HG2 PRO 1 HG2 PRO 1 14.905 -7.534 3.162 8 HG3 PRO 1 HG1 PRO 1 15.545 -6.607 1.790 9 HD2 PRO 1 HD2 PRO 1 15.220 -5.770 4.635 10 HD3 PRO 1 HD1 PRO 1 16.482 -5.330 3.469 11 HA PRO 2 HA PRO 2 10.434 -2.186 3.626 12 HB2 PRO 2 HB2 PRO 2 9.057 -1.325 1.421 13 HB3 PRO 2 HB1 PRO 2 10.486 -0.503 2.068 14 HG2 PRO 2 HG2 PRO 2 10.237 -2.285 -0.279 15 HG3 PRO 2 HG1 PRO 2 11.284 -0.877 -0.026 16 HD2 PRO 2 HD2 PRO 2 12.130 -3.484 0.146 17 HD3 PRO 2 HD1 PRO 2 12.930 -2.118 0.947 18 H LYS 3 HN LYS 3 8.409 -2.754 4.258 19 HA LYS 3 HA LYS 3 7.392 -5.261 3.195 20 HB2 LYS 3 HB2 LYS 3 7.569 -4.987 5.631 21 HB3 LYS 3 HB1 LYS 3 6.482 -3.609 5.561 22 HG2 LYS 3 HG2 LYS 3 5.334 -5.604 6.339 23 HG3 LYS 3 HG1 LYS 3 4.676 -5.055 4.797 24 HD2 LYS 3 HD2 LYS 3 5.973 -6.755 3.625 25 HD3 LYS 3 HD1 LYS 3 6.683 -7.283 5.151 26 HE2 LYS 3 HE2 LYS 3 3.741 -7.356 4.488 27 HE3 LYS 3 HE1 LYS 3 4.834 -8.735 4.388 28 HZ1 LYS 3 HZ1 LYS 3 4.160 -7.216 6.847 29 HZ2 LYS 3 HZ2 LYS 3 5.257 -8.498 6.770 30 HZ3 LYS 3 HZ3 LYS 3 3.618 -8.767 6.454 31 H LYS 4 HN LYS 4 5.734 -5.411 1.861 32 HA LYS 4 HA LYS 4 4.447 -2.995 0.939 33 HB2 LYS 4 HB2 LYS 4 5.245 -4.759 -0.632 34 HB3 LYS 4 HB1 LYS 4 4.062 -5.867 0.057 35 HG2 LYS 4 HG2 LYS 4 2.246 -4.527 -0.774 36 HG3 LYS 4 HG1 LYS 4 3.368 -3.285 -1.336 37 HD2 LYS 4 HD2 LYS 4 2.633 -4.673 -3.191 38 HD3 LYS 4 HD1 LYS 4 4.357 -4.896 -2.898 39 HE2 LYS 4 HE2 LYS 4 3.821 -6.956 -1.614 40 HE3 LYS 4 HE1 LYS 4 2.125 -6.742 -2.045 41 HZ1 LYS 4 HZ1 LYS 4 3.139 -8.297 -3.536 42 HZ2 LYS 4 HZ2 LYS 4 4.382 -7.216 -3.913 43 HZ3 LYS 4 HZ3 LYS 4 2.797 -6.880 -4.397 44 HA PRO 5 HA PRO 5 1.004 -3.609 3.655 45 HB2 PRO 5 HB2 PRO 5 -0.581 -1.710 2.204 46 HB3 PRO 5 HB1 PRO 5 0.291 -1.465 3.724 47 HG2 PRO 5 HG2 PRO 5 0.906 -0.282 1.310 48 HG3 PRO 5 HG1 PRO 5 1.985 -0.408 2.710 49 HD2 PRO 5 HD2 PRO 5 1.966 -1.973 0.197 50 HD3 PRO 5 HD1 PRO 5 3.318 -1.566 1.274 51 H LYS 6 HN LYS 6 -1.211 -4.286 3.624 52 HA LYS 6 HA LYS 6 -1.766 -6.098 1.464 53 HB2 LYS 6 HB2 LYS 6 -3.422 -5.375 3.885 54 HB3 LYS 6 HB1 LYS 6 -3.717 -6.735 2.812 55 HG2 LYS 6 HG2 LYS 6 -1.638 -7.765 3.497 56 HG3 LYS 6 HG1 LYS 6 -1.256 -6.371 4.509 57 HD2 LYS 6 HD2 LYS 6 -3.284 -6.803 5.827 58 HD3 LYS 6 HD1 LYS 6 -3.607 -8.229 4.842 59 HE2 LYS 6 HE2 LYS 6 -1.515 -9.229 5.586 60 HE3 LYS 6 HE1 LYS 6 -1.155 -7.792 6.543 61 HZ1 LYS 6 HZ1 LYS 6 -2.082 -9.554 7.905 62 HZ2 LYS 6 HZ2 LYS 6 -3.474 -9.599 6.950 63 HZ3 LYS 6 HZ3 LYS 6 -3.126 -8.223 7.870 64 H LYS 7 HN LYS 7 -2.923 -5.652 -0.280 65 HA LYS 7 HA LYS 7 -4.361 -3.153 -0.475 66 HB2 LYS 7 HB2 LYS 7 -3.113 -3.892 -2.441 67 HB3 LYS 7 HB1 LYS 7 -4.001 -5.411 -2.462 68 HG2 LYS 7 HG2 LYS 7 -6.099 -4.089 -2.812 69 HG3 LYS 7 HG1 LYS 7 -5.078 -2.660 -3.032 70 HD2 LYS 7 HD2 LYS 7 -4.054 -3.593 -4.966 71 HD3 LYS 7 HD1 LYS 7 -4.769 -5.178 -4.658 72 HE2 LYS 7 HE2 LYS 7 -6.307 -2.667 -5.332 73 HE3 LYS 7 HE1 LYS 7 -5.931 -3.968 -6.460 74 HZ1 LYS 7 HZ1 LYS 7 -8.177 -4.158 -5.571 75 HZ2 LYS 7 HZ2 LYS 7 -7.571 -4.259 -3.994 76 HZ3 LYS 7 HZ3 LYS 7 -7.230 -5.483 -5.112 77 HA PRO 8 HA PRO 8 -8.273 -4.978 0.839 78 HB2 PRO 8 HB2 PRO 8 -9.263 -2.464 -0.395 79 HB3 PRO 8 HB1 PRO 8 -9.552 -3.110 1.228 80 HG2 PRO 8 HG2 PRO 8 -7.958 -1.026 0.848 81 HG3 PRO 8 HG1 PRO 8 -7.616 -2.257 2.079 82 HD2 PRO 8 HD2 PRO 8 -6.339 -1.849 -0.580 83 HD3 PRO 8 HD1 PRO 8 -5.619 -2.381 0.957 84 H GLY 9 HN GLY 9 -9.901 -6.023 -0.281 85 HA2 GLY 9 HA2 GLY 9 -9.313 -6.478 -3.068 86 HA3 GLY 9 HA1 GLY 9 -10.488 -7.345 -2.094 87 H ASP 10 HN ASP 10 -11.847 -7.207 -3.985 88 HA ASP 10 HA ASP 10 -12.715 -4.639 -4.932 89 HB2 ASP 10 HB2 ASP 10 -14.147 -5.864 -6.433 90 HB3 ASP 10 HB1 ASP 10 -12.582 -6.663 -6.393 91 H ASN 11 HN ASN 11 -13.586 -6.682 -2.366 92 HA ASN 11 HA ASN 11 -16.320 -5.730 -2.181 93 HB2 ASN 11 HB2 ASN 11 -14.687 -7.457 -0.309 94 HB3 ASN 11 HB1 ASN 11 -16.378 -7.046 -0.064 95 HD21 ASN 11 HD21 ASN 11 -17.006 -7.235 -2.914 96 HD22 ASN 11 HD22 ASN 11 -17.036 -8.924 -3.278 97 H ALA 12 HN ALA 12 -13.611 -4.155 -1.737 98 HA ALA 12 HA ALA 12 -14.436 -2.862 0.770 99 HB1 ALA 12 HB1 ALA 12 -12.147 -2.040 0.955 100 HB2 ALA 12 HB2 ALA 12 -11.729 -2.840 -0.561 101 HB3 ALA 12 HB3 ALA 12 -12.184 -3.800 0.848 102 H THR 13 HN THR 13 -14.212 -0.529 0.866 103 HA THR 13 HA THR 13 -15.235 0.672 -1.558 104 HB THR 13 HB THR 13 -15.523 2.690 -0.100 105 HG1 THR 13 HG1 THR 13 -15.298 2.165 2.226 106 HG21 THR 13 HG21 THR 13 -16.712 0.129 0.949 107 HG22 THR 13 HG22 THR 13 -17.326 1.076 -0.405 108 HG23 THR 13 HG23 THR 13 -17.345 1.752 1.223 109 HA PRO 14 HA PRO 14 -11.554 2.779 -2.958 110 HB2 PRO 14 HB2 PRO 14 -13.243 5.245 -2.938 111 HB3 PRO 14 HB1 PRO 14 -12.248 4.573 -4.246 112 HG2 PRO 14 HG2 PRO 14 -14.856 4.338 -4.350 113 HG3 PRO 14 HG1 PRO 14 -13.811 2.972 -4.805 114 HD2 PRO 14 HD2 PRO 14 -15.373 3.382 -2.281 115 HD3 PRO 14 HD1 PRO 14 -15.114 1.896 -3.215 116 H GLU 15 HN GLU 15 -13.458 4.016 -0.323 117 HA GLU 15 HA GLU 15 -11.649 5.914 0.701 118 HB2 GLU 15 HB2 GLU 15 -13.661 4.254 2.229 119 HB3 GLU 15 HB1 GLU 15 -12.933 5.758 2.768 120 HG2 GLU 15 HG2 GLU 15 -14.024 6.909 0.874 121 HG3 GLU 15 HG1 GLU 15 -14.822 5.395 0.460 122 H LYS 16 HN LYS 16 -11.950 2.445 1.060 123 HA LYS 16 HA LYS 16 -10.005 2.289 3.171 124 HB2 LYS 16 HB2 LYS 16 -11.920 0.684 2.871 125 HB3 LYS 16 HB1 LYS 16 -11.098 0.058 1.447 126 HG2 LYS 16 HG2 LYS 16 -10.666 -1.392 3.309 127 HG3 LYS 16 HG1 LYS 16 -9.173 -0.553 2.882 128 HD2 LYS 16 HD2 LYS 16 -9.412 -0.598 5.284 129 HD3 LYS 16 HD1 LYS 16 -9.603 1.058 4.711 130 HE2 LYS 16 HE2 LYS 16 -11.258 0.507 6.423 131 HE3 LYS 16 HE1 LYS 16 -12.026 0.850 4.876 132 HZ1 LYS 16 HZ1 LYS 16 -12.271 -1.511 4.499 133 HZ2 LYS 16 HZ2 LYS 16 -12.983 -1.091 5.971 134 HZ3 LYS 16 HZ3 LYS 16 -11.482 -1.863 5.952 135 H LEU 17 HN LEU 17 -10.106 1.944 -0.303 136 HA LEU 17 HA LEU 17 -7.477 0.979 -0.667 137 HB2 LEU 17 HB2 LEU 17 -9.461 2.365 -2.405 138 HB3 LEU 17 HB1 LEU 17 -7.795 2.290 -2.944 139 HG LEU 17 HG LEU 17 -9.070 0.504 -3.955 140 HD11 LEU 17 HD11 LEU 17 -6.754 0.028 -3.437 141 HD12 LEU 17 HD12 LEU 17 -7.735 -1.425 -3.250 142 HD13 LEU 17 HD13 LEU 17 -7.206 -0.530 -1.828 143 HD21 LEU 17 HD21 LEU 17 -9.707 -0.380 -1.146 144 HD22 LEU 17 HD22 LEU 17 -10.083 -1.277 -2.616 145 HD23 LEU 17 HD23 LEU 17 -10.845 0.285 -2.316 146 H ALA 18 HN ALA 18 -8.807 4.156 -0.141 147 HA ALA 18 HA ALA 18 -6.640 5.745 -0.853 148 HB1 ALA 18 HB1 ALA 18 -8.594 6.170 1.398 149 HB2 ALA 18 HB2 ALA 18 -8.839 6.638 -0.285 150 HB3 ALA 18 HB3 ALA 18 -7.571 7.408 0.669 151 H ALA 19 HN ALA 19 -7.308 3.968 2.103 152 HA ALA 19 HA ALA 19 -5.103 4.879 3.597 153 HB1 ALA 19 HB1 ALA 19 -6.520 2.229 3.765 154 HB2 ALA 19 HB2 ALA 19 -7.011 3.709 4.589 155 HB3 ALA 19 HB3 ALA 19 -5.481 2.935 5.002 156 H TYR 20 HN TYR 20 -5.559 2.058 1.502 157 HA TYR 20 HA TYR 20 -2.988 0.979 1.805 158 HB2 TYR 20 HB2 TYR 20 -4.694 -0.386 0.817 159 HB3 TYR 20 HB1 TYR 20 -4.965 0.784 -0.468 160 HD1 TYR 20 HD1 TYR 20 -3.918 0.490 -2.512 161 HD2 TYR 20 HD2 TYR 20 -2.296 -1.414 0.921 162 HE1 TYR 20 HE1 TYR 20 -2.289 -0.678 -3.942 163 HE2 TYR 20 HE2 TYR 20 -0.663 -2.594 -0.498 164 HH TYR 20 HH TYR 20 -0.400 -3.283 -2.815 165 H GLU 21 HN GLU 21 -4.295 3.219 -0.616 166 HA GLU 21 HA GLU 21 -1.936 3.435 -2.127 167 HB2 GLU 21 HB2 GLU 21 -4.246 5.352 -1.796 168 HB3 GLU 21 HB1 GLU 21 -2.953 5.581 -2.962 169 HG2 GLU 21 HG2 GLU 21 -3.559 3.465 -4.047 170 HG3 GLU 21 HG1 GLU 21 -4.860 3.249 -2.875 171 H LYS 22 HN LYS 22 -2.954 5.020 0.819 172 HA LYS 22 HA LYS 22 -0.938 7.016 0.842 173 HB2 LYS 22 HB2 LYS 22 -2.823 7.267 2.309 174 HB3 LYS 22 HB1 LYS 22 -2.508 5.711 3.067 175 HG2 LYS 22 HG2 LYS 22 -0.311 6.677 3.857 176 HG3 LYS 22 HG1 LYS 22 -0.911 8.248 3.323 177 HD2 LYS 22 HD2 LYS 22 -2.735 8.154 4.864 178 HD3 LYS 22 HD1 LYS 22 -2.379 6.473 5.267 179 HE2 LYS 22 HE2 LYS 22 -0.674 8.884 5.888 180 HE3 LYS 22 HE1 LYS 22 -1.590 7.915 7.037 181 HZ1 LYS 22 HZ1 LYS 22 0.813 7.117 5.505 182 HZ2 LYS 22 HZ2 LYS 22 -0.169 5.988 6.292 183 HZ3 LYS 22 HZ3 LYS 22 0.629 7.192 7.183 184 H GLU 23 HN GLU 23 -1.162 3.770 2.252 185 HA GLU 23 HA GLU 23 1.459 3.829 3.368 186 HB2 GLU 23 HB2 GLU 23 -0.284 1.443 2.717 187 HB3 GLU 23 HB1 GLU 23 1.122 1.436 3.777 188 HG2 GLU 23 HG2 GLU 23 -1.512 2.821 4.237 189 HG3 GLU 23 HG1 GLU 23 -0.848 1.443 5.120 190 H LEU 24 HN LEU 24 0.077 2.874 0.333 191 HA LEU 24 HA LEU 24 2.261 1.465 -0.755 192 HB2 LEU 24 HB2 LEU 24 -0.048 1.500 -1.700 193 HB3 LEU 24 HB1 LEU 24 0.222 3.155 -2.214 194 HG LEU 24 HG LEU 24 2.081 2.374 -3.661 195 HD11 LEU 24 HD11 LEU 24 1.092 -0.379 -2.931 196 HD12 LEU 24 HD12 LEU 24 2.624 0.331 -2.422 197 HD13 LEU 24 HD13 LEU 24 2.327 0.009 -4.129 198 HD21 LEU 24 HD21 LEU 24 -0.573 1.041 -4.176 199 HD22 LEU 24 HD22 LEU 24 0.660 1.417 -5.379 200 HD23 LEU 24 HD23 LEU 24 -0.179 2.721 -4.538 201 H ALA 25 HN ALA 25 1.405 4.882 -0.700 202 HA ALA 25 HA ALA 25 3.382 5.841 -2.416 203 HB1 ALA 25 HB1 ALA 25 1.494 7.179 -1.638 204 HB2 ALA 25 HB2 ALA 25 3.027 7.997 -1.334 205 HB3 ALA 25 HB3 ALA 25 2.176 7.195 -0.012 206 H ALA 26 HN ALA 26 3.446 5.232 1.058 207 HA ALA 26 HA ALA 26 6.093 6.172 1.464 208 HB1 ALA 26 HB1 ALA 26 4.433 4.263 3.099 209 HB2 ALA 26 HB2 ALA 26 4.527 6.013 3.304 210 HB3 ALA 26 HB3 ALA 26 5.941 5.010 3.623 211 H TYR 27 HN TYR 27 4.670 3.042 0.746 212 HA TYR 27 HA TYR 27 7.012 1.499 1.022 213 HB2 TYR 27 HB2 TYR 27 4.893 0.381 1.006 214 HB3 TYR 27 HB1 TYR 27 4.489 1.049 -0.576 215 HD1 TYR 27 HD1 TYR 27 6.671 -1.335 1.192 216 HD2 TYR 27 HD2 TYR 27 5.215 -0.003 -2.567 217 HE1 TYR 27 HE1 TYR 27 7.662 -3.316 0.117 218 HE2 TYR 27 HE2 TYR 27 6.192 -1.980 -3.657 219 HH TYR 27 HH TYR 27 7.418 -4.645 -1.869 220 H GLU 28 HN GLU 28 5.501 3.028 -1.797 221 HA GLU 28 HA GLU 28 7.319 2.125 -3.727 222 HB2 GLU 28 HB2 GLU 28 5.602 4.608 -3.610 223 HB3 GLU 28 HB1 GLU 28 6.544 4.160 -5.023 224 HG2 GLU 28 HG2 GLU 28 4.400 2.437 -3.785 225 HG3 GLU 28 HG1 GLU 28 4.171 3.506 -5.173 226 H LYS 29 HN LYS 29 7.467 4.777 -1.469 227 HA LYS 29 HA LYS 29 9.675 6.145 -2.576 228 HB2 LYS 29 HB2 LYS 29 8.151 7.062 -0.829 229 HB3 LYS 29 HB1 LYS 29 8.853 5.942 0.329 230 HG2 LYS 29 HG2 LYS 29 11.042 7.011 0.018 231 HG3 LYS 29 HG1 LYS 29 10.313 8.160 -1.104 232 HD2 LYS 29 HD2 LYS 29 9.664 7.831 1.829 233 HD3 LYS 29 HD1 LYS 29 10.517 9.180 1.079 234 HE2 LYS 29 HE2 LYS 29 8.510 9.766 -0.179 235 HE3 LYS 29 HE1 LYS 29 7.657 8.393 0.524 236 HZ1 LYS 29 HZ1 LYS 29 8.711 10.738 2.005 237 HZ2 LYS 29 HZ2 LYS 29 7.955 9.402 2.711 238 HZ3 LYS 29 HZ3 LYS 29 7.083 10.410 1.675 239 H GLU 30 HN GLU 30 9.413 3.660 -0.060 240 HA GLU 30 HA GLU 30 12.192 3.377 0.382 241 HB2 GLU 30 HB2 GLU 30 9.987 1.361 0.846 242 HB3 GLU 30 HB1 GLU 30 11.605 1.296 1.526 243 HG2 GLU 30 HG2 GLU 30 9.535 3.401 2.075 244 HG3 GLU 30 HG1 GLU 30 10.001 2.088 3.154 245 H LEU 31 HN LEU 31 9.911 1.849 -1.791 246 HA LEU 31 HA LEU 31 11.508 -0.281 -2.680 247 HB2 LEU 31 HB2 LEU 31 9.040 0.013 -3.077 248 HB3 LEU 31 HB1 LEU 31 9.433 1.220 -4.288 249 HG LEU 31 HG LEU 31 10.668 -0.517 -5.561 250 HD11 LEU 31 HD11 LEU 31 9.487 -2.358 -3.492 251 HD12 LEU 31 HD12 LEU 31 11.200 -2.014 -3.732 252 HD13 LEU 31 HD13 LEU 31 10.288 -2.866 -4.979 253 HD21 LEU 31 HD21 LEU 31 8.661 -1.672 -6.371 254 HD22 LEU 31 HD22 LEU 31 8.382 0.054 -6.140 255 HD23 LEU 31 HD23 LEU 31 7.774 -1.102 -4.956 256 H ALA 32 HN ALA 32 11.161 3.027 -3.850 257 HA ALA 32 HA ALA 32 12.805 2.812 -6.108 258 HB1 ALA 32 HB1 ALA 32 12.935 5.252 -5.999 259 HB2 ALA 32 HB2 ALA 32 12.243 5.210 -4.378 260 HB3 ALA 32 HB3 ALA 32 11.289 4.672 -5.758 261 H ALA 33 HN ALA 33 13.540 3.297 -2.723 262 HA ALA 33 HA ALA 33 16.307 3.944 -3.194 263 HB1 ALA 33 HB1 ALA 33 14.860 3.264 -0.643 264 HB2 ALA 33 HB2 ALA 33 15.131 4.883 -1.283 265 HB3 ALA 33 HB3 ALA 33 16.500 3.902 -0.758 266 H TYR 34 HN TYR 34 14.412 1.096 -2.601 267 HA TYR 34 HA TYR 34 16.728 -0.533 -1.957 268 HB2 TYR 34 HB2 TYR 34 14.460 -0.853 -0.873 269 HB3 TYR 34 HB1 TYR 34 13.884 -1.455 -2.425 270 HD1 TYR 34 HD1 TYR 34 13.772 -3.753 -2.596 271 HD2 TYR 34 HD2 TYR 34 16.817 -2.028 -0.185 272 HE1 TYR 34 HE1 TYR 34 14.585 -6.002 -2.020 273 HE2 TYR 34 HE2 TYR 34 17.640 -4.270 0.398 274 HH TYR 34 HH TYR 34 16.964 -6.519 0.454 275 HN1 NH2 35 HN1 NH2 35 17.609 0.175 -4.109 276 HN2 NH2 35 HN2 NH2 35 17.268 -0.834 -5.469
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