NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
608973 | 5kk9 | 30123 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 0 HA1 ACE 0 4.156 0.797 13.142 2 H2 ACE 0 HA2 ACE 0 3.537 2.071 14.191 3 H3 ACE 0 HA3 ACE 0 5.220 2.133 13.676 4 H MET 1 HN MET 1 5.699 3.305 11.962 5 HA MET 1 HA MET 1 3.509 4.451 10.415 6 HB2 MET 1 HB2 MET 1 5.387 5.885 9.456 7 HB3 MET 1 HB1 MET 1 5.020 6.102 11.163 8 HG2 MET 1 HG1 MET 1 6.920 4.665 11.740 9 HG3 MET 1 HG2 MET 1 7.293 4.489 10.027 10 HE1 MET 1 HE1 MET 1 9.421 5.466 12.193 11 HE2 MET 1 HE2 MET 1 10.194 6.787 11.316 12 HE3 MET 1 HE3 MET 1 9.785 5.291 10.476 13 H ASN 2 HN ASN 2 2.884 2.853 8.991 14 HA ASN 2 HA ASN 2 4.934 1.697 7.253 15 HB2 ASN 2 HB2 ASN 2 3.181 0.236 8.342 16 HB3 ASN 2 HB1 ASN 2 1.993 1.015 7.304 17 HD21 ASN 2 HD21 ASN 2 3.588 1.206 4.949 18 HD22 ASN 2 HD22 ASN 2 3.825 -0.391 4.345 19 H TRP 3 HN TRP 3 5.315 2.486 5.348 20 HA TRP 3 HA TRP 3 3.273 3.404 3.593 21 HB2 TRP 3 HB1 TRP 3 4.264 5.697 3.294 22 HB3 TRP 3 HB2 TRP 3 3.364 5.449 4.784 23 HD1 TRP 3 HD1 TRP 3 4.903 5.140 7.051 24 HE1 TRP 3 HE1 TRP 3 7.152 6.236 7.648 25 HE3 TRP 3 HE3 TRP 3 6.387 6.422 2.377 26 HZ2 TRP 3 HZ2 TRP 3 9.283 7.488 6.283 27 HZ3 TRP 3 HZ3 TRP 3 8.553 7.569 2.081 28 HH2 TRP 3 HH2 TRP 3 9.974 8.086 4.001 29 H THR 4 HN THR 4 6.707 4.154 4.034 30 HA THR 4 HA THR 4 8.286 4.268 2.328 31 HB THR 4 HB THR 4 7.899 1.283 2.524 32 HG1 THR 4 HG1 THR 4 8.709 3.152 4.469 33 HG21 THR 4 HG21 THR 4 10.356 1.267 2.441 34 HG22 THR 4 HG22 THR 4 10.360 3.026 2.313 35 HG23 THR 4 HG23 THR 4 9.668 2.048 1.018 36 H GLY 5 HN GLY 5 5.862 4.701 1.041 37 HA2 GLY 5 HA2 GLY 5 6.442 3.701 -1.583 38 HA3 GLY 5 HA1 GLY 5 5.002 2.971 -0.886 39 H LEU 6 HN LEU 6 5.663 6.197 0.072 40 HA LEU 6 HA LEU 6 3.476 7.134 -1.660 41 HB2 LEU 6 HB1 LEU 6 3.414 9.047 0.014 42 HB3 LEU 6 HB2 LEU 6 2.861 7.478 0.564 43 HG LEU 6 HG LEU 6 5.257 7.190 1.477 44 HD11 LEU 6 HD11 LEU 6 6.361 9.287 2.106 45 HD12 LEU 6 HD12 LEU 6 5.172 10.184 1.159 46 HD13 LEU 6 HD13 LEU 6 6.283 9.075 0.356 47 HD21 LEU 6 HD21 LEU 6 3.406 9.199 2.738 48 HD22 LEU 6 HD22 LEU 6 4.665 8.276 3.561 49 HD23 LEU 6 HD23 LEU 6 3.271 7.445 2.869 50 H TYR 7 HN TYR 7 6.484 6.978 -2.184 51 HA TYR 7 HA TYR 7 6.708 9.680 -3.230 52 HB2 TYR 7 HB2 TYR 7 9.124 9.732 -2.570 53 HB3 TYR 7 HB1 TYR 7 7.989 9.784 -1.225 54 HD1 TYR 7 HD1 TYR 7 7.252 7.186 -0.614 55 HD2 TYR 7 HD2 TYR 7 11.028 8.508 -2.036 56 HE1 TYR 7 HE1 TYR 7 8.281 5.234 0.365 57 HE2 TYR 7 HE2 TYR 7 12.099 6.531 -1.029 58 HH TYR 7 HH TYR 7 11.647 4.905 0.764 59 H THR 8 HN THR 8 8.312 6.490 -3.256 60 HA THR 8 HA THR 8 8.906 6.937 -6.112 61 HB THR 8 HB THR 8 10.704 5.257 -5.856 62 HG1 THR 8 HG1 THR 8 9.576 4.391 -3.860 63 HG21 THR 8 HG21 THR 8 10.814 7.641 -4.008 64 HG22 THR 8 HG22 THR 8 11.344 7.565 -5.688 65 HG23 THR 8 HG23 THR 8 12.217 6.668 -4.446 66 H LEU 9 HN LEU 9 6.503 5.670 -4.661 67 HA LEU 9 HA LEU 9 6.385 3.345 -6.408 68 HB2 LEU 9 HB1 LEU 9 5.789 3.266 -3.468 69 HB3 LEU 9 HB2 LEU 9 5.382 1.984 -4.593 70 HG LEU 9 HG LEU 9 8.201 2.944 -4.109 71 HD11 LEU 9 HD21 LEU 9 6.778 0.575 -2.920 72 HD12 LEU 9 HD22 LEU 9 7.274 2.029 -2.055 73 HD13 LEU 9 HD23 LEU 9 8.491 0.954 -2.742 74 HD21 LEU 9 HD11 LEU 9 7.875 1.860 -6.254 75 HD22 LEU 9 HD12 LEU 9 7.097 0.488 -5.464 76 HD23 LEU 9 HD13 LEU 9 8.805 0.820 -5.175 77 H LEU 10 HN LEU 10 4.551 5.060 -3.974 78 HA LEU 10 HA LEU 10 2.302 5.479 -3.782 79 HB2 LEU 10 HB2 LEU 10 2.944 6.522 -6.533 80 HB3 LEU 10 HB1 LEU 10 1.506 6.943 -5.621 81 HG LEU 10 HG LEU 10 3.025 7.841 -3.822 82 HD11 LEU 10 HD21 LEU 10 5.093 6.843 -4.164 83 HD12 LEU 10 HD22 LEU 10 5.331 8.490 -4.754 84 HD13 LEU 10 HD23 LEU 10 5.072 7.173 -5.898 85 HD21 LEU 10 HD11 LEU 10 3.217 9.113 -6.550 86 HD22 LEU 10 HD12 LEU 10 3.496 9.927 -5.010 87 HD23 LEU 10 HD13 LEU 10 1.891 9.310 -5.403 88 H SER 11 HN SER 11 2.101 5.008 -7.269 89 HA SER 11 HA SER 11 -0.231 3.396 -7.021 90 HB2 SER 11 HB2 SER 11 1.537 3.915 -9.424 91 HB3 SER 11 HB1 SER 11 -0.056 3.160 -9.479 92 HG SER 11 HG SER 11 -0.468 5.254 -9.864 93 H ARG 12 HN ARG 12 2.802 2.594 -6.278 94 HA ARG 12 HA ARG 12 2.607 -0.147 -7.328 95 HB2 ARG 12 HB1 ARG 12 5.046 1.219 -6.183 96 HB3 ARG 12 HB2 ARG 12 4.995 -0.337 -6.997 97 HG2 ARG 12 HG2 ARG 12 4.459 0.719 -9.090 98 HG3 ARG 12 HG1 ARG 12 4.338 2.294 -8.302 99 HD2 ARG 12 HD1 ARG 12 6.475 2.086 -9.430 100 HD3 ARG 12 HD2 ARG 12 6.712 2.154 -7.683 101 HE ARG 12 HE ARG 12 6.560 -0.530 -8.410 102 HH11 ARG 12 HH11 ARG 12 10.071 1.253 -9.136 103 HH12 ARG 12 HH12 ARG 12 8.642 2.213 -8.946 104 HH21 ARG 12 HH21 ARG 12 9.954 -1.028 -8.972 105 HH22 ARG 12 HH22 ARG 12 8.436 -1.800 -8.658 106 H VAL 13 HN VAL 13 1.502 1.327 -4.830 107 HA VAL 13 HA VAL 13 2.458 -0.613 -2.835 108 HB VAL 13 HB VAL 13 1.048 1.930 -2.108 109 HG11 VAL 13 HG11 VAL 13 1.299 0.382 -0.322 110 HG12 VAL 13 HG12 VAL 13 2.483 1.668 -0.074 111 HG13 VAL 13 HG13 VAL 13 2.995 0.108 -0.719 112 HG21 VAL 13 HG21 VAL 13 3.280 2.987 -1.838 113 HG22 VAL 13 HG22 VAL 13 2.834 2.687 -3.518 114 HG23 VAL 13 HG23 VAL 13 3.984 1.624 -2.707 115 H ASN 14 HN ASN 14 0.935 -2.178 -3.564 116 HA ASN 14 HA ASN 14 -1.793 -1.846 -3.873 117 HB2 ASN 14 HB2 ASN 14 -0.214 -4.219 -2.876 118 HB3 ASN 14 HB1 ASN 14 -1.944 -4.290 -3.194 119 HD21 ASN 14 HD21 ASN 14 0.282 -2.373 -5.087 120 HD22 ASN 14 HD22 ASN 14 0.171 -3.320 -6.527 121 H ARG 15 HN ARG 15 -2.992 -0.727 -2.459 122 HA ARG 15 HA ARG 15 -2.595 -0.590 0.307 123 HB2 ARG 15 HB2 ARG 15 -5.148 -0.148 -1.253 124 HB3 ARG 15 HB1 ARG 15 -4.859 0.378 0.400 125 HG2 ARG 15 HG2 ARG 15 -3.305 1.304 -2.008 126 HG3 ARG 15 HG1 ARG 15 -4.617 2.195 -1.233 127 HD2 ARG 15 HD2 ARG 15 -3.333 2.286 0.844 128 HD3 ARG 15 HD1 ARG 15 -2.024 1.386 0.078 129 HE ARG 15 HE ARG 15 -2.573 3.682 -1.443 130 HH11 ARG 15 HH11 ARG 15 -1.219 2.761 1.633 131 HH12 ARG 15 HH12 ARG 15 -0.172 4.137 1.729 132 HH21 ARG 15 HH21 ARG 15 -1.197 5.496 -1.325 133 HH22 ARG 15 HH22 ARG 15 -0.160 5.692 0.048 134 H HIS 16 HN HIS 16 -2.693 -2.237 1.678 135 HA HIS 16 HA HIS 16 -3.377 -4.103 2.779 136 HB2 HIS 16 HB1 HIS 16 -6.061 -3.346 1.604 137 HB3 HIS 16 HB2 HIS 16 -5.814 -4.513 2.900 138 HD1 HIS 16 HD1 HIS 16 -6.234 -0.929 2.256 139 HD2 HIS 16 HD2 HIS 16 -4.855 -3.327 5.357 140 HE1 HIS 16 HE1 HIS 16 -6.199 0.553 4.287 141 HE2 HIS 16 HE2 HIS 16 -5.362 -0.919 6.153 142 H SER 17 HN SER 17 -5.012 -6.169 2.311 143 HA SER 17 HA SER 17 -3.771 -7.428 0.013 144 HB2 SER 17 HB2 SER 17 -5.631 -8.555 2.120 145 HB3 SER 17 HB1 SER 17 -4.800 -9.500 0.885 146 HG SER 17 HG SER 17 -3.162 -9.543 2.179 147 H THR 18 HN THR 18 -5.463 -9.183 -0.984 148 HA THR 18 HA THR 18 -7.122 -7.686 -2.693 149 HB THR 18 HB THR 18 -7.239 -10.658 -2.140 150 HG1 THR 18 HG1 THR 18 -5.454 -9.064 -3.515 151 HG21 THR 18 HG21 THR 18 -8.187 -9.043 -4.511 152 HG22 THR 18 HG22 THR 18 -9.215 -9.843 -3.322 153 HG23 THR 18 HG23 THR 18 -8.198 -10.803 -4.397 154 H ALA 19 HN ALA 19 -9.286 -7.280 -2.715 155 HA ALA 19 HA ALA 19 -10.676 -7.173 -0.270 156 HB1 ALA 19 HB1 ALA 19 -12.585 -6.430 -1.587 157 HB2 ALA 19 HB2 ALA 19 -11.785 -6.958 -3.067 158 HB3 ALA 19 HB3 ALA 19 -11.106 -5.632 -2.123 159 H ILE 20 HN ILE 20 -12.602 -8.261 0.374 160 HA ILE 20 HA ILE 20 -13.204 -10.789 -0.965 161 HB ILE 20 HB ILE 20 -11.537 -11.385 0.716 162 HG12 ILE 20 HG12 ILE 20 -14.309 -12.236 1.587 163 HG13 ILE 20 HG11 ILE 20 -13.433 -12.925 0.224 164 HG21 ILE 20 HG21 ILE 20 -11.976 -11.059 3.102 165 HG22 ILE 20 HG22 ILE 20 -13.443 -10.162 2.708 166 HG23 ILE 20 HG23 ILE 20 -11.866 -9.521 2.246 167 HD11 ILE 20 HD11 ILE 20 -13.279 -14.354 2.171 168 HD12 ILE 20 HD12 ILE 20 -12.583 -13.032 3.107 169 HD13 ILE 20 HD13 ILE 20 -11.693 -13.711 1.745 170 H GLY 21 HN GLY 21 -15.302 -11.497 -0.697 171 HA2 GLY 21 HA1 GLY 21 -17.268 -9.579 -0.115 172 HA3 GLY 21 HA2 GLY 21 -17.555 -11.302 -0.306 173 H ARG 22 HN ARG 22 -16.334 -12.462 1.763 174 HA ARG 22 HA ARG 22 -16.873 -11.079 4.234 175 HB2 ARG 22 HB1 ARG 22 -19.128 -11.823 3.589 176 HB3 ARG 22 HB2 ARG 22 -18.547 -13.478 3.469 177 HG2 ARG 22 HG1 ARG 22 -18.036 -13.478 5.856 178 HG3 ARG 22 HG2 ARG 22 -18.615 -11.815 5.978 179 HD2 ARG 22 HD1 ARG 22 -20.323 -13.386 6.717 180 HD3 ARG 22 HD2 ARG 22 -20.838 -12.531 5.263 181 HE ARG 22 HE ARG 22 -19.627 -14.922 4.480 182 HH11 ARG 22 HH11 ARG 22 -23.418 -15.211 5.737 183 HH12 ARG 22 HH12 ARG 22 -22.464 -13.838 6.190 184 HH21 ARG 22 HH21 ARG 22 -20.876 -16.732 3.880 185 HH22 ARG 22 HH22 ARG 22 -22.516 -16.855 4.424 Start of MODEL 2 1 H1 ACE 0 HA1 ACE 0 3.152 -1.989 11.339 2 H2 ACE 0 HA2 ACE 0 1.764 -1.290 12.168 3 H3 ACE 0 HA3 ACE 0 3.381 -0.729 12.590 4 H MET 1 HN MET 1 4.369 -0.662 9.907 5 HA MET 1 HA MET 1 2.668 1.240 8.514 6 HB2 MET 1 HB1 MET 1 4.493 2.927 8.376 7 HB3 MET 1 HB2 MET 1 3.855 2.718 10.000 8 HG2 MET 1 HG2 MET 1 6.354 1.366 9.023 9 HG3 MET 1 HG1 MET 1 6.346 2.937 9.818 10 HE1 MET 1 HE1 MET 1 8.050 2.037 11.636 11 HE2 MET 1 HE2 MET 1 8.066 0.455 10.858 12 HE3 MET 1 HE3 MET 1 7.783 0.581 12.593 13 H ASN 2 HN ASN 2 2.752 0.840 6.407 14 HA ASN 2 HA ASN 2 5.219 -0.324 5.298 15 HB2 ASN 2 HB1 ASN 2 3.315 -1.983 5.541 16 HB3 ASN 2 HB2 ASN 2 2.440 -1.031 4.345 17 HD21 ASN 2 HD21 ASN 2 4.365 -2.102 1.604 18 HD22 ASN 2 HD22 ASN 2 3.325 -0.863 2.213 19 H TRP 3 HN TRP 3 3.481 2.375 5.350 20 HA TRP 3 HA TRP 3 2.749 3.077 2.804 21 HB2 TRP 3 HB1 TRP 3 3.345 5.403 3.374 22 HB3 TRP 3 HB2 TRP 3 2.433 4.606 4.661 23 HD1 TRP 3 HD1 TRP 3 3.688 4.176 6.937 24 HE1 TRP 3 HE1 TRP 3 5.868 5.114 7.938 25 HE3 TRP 3 HE3 TRP 3 5.728 6.072 2.695 26 HZ2 TRP 3 HZ2 TRP 3 8.156 6.482 7.009 27 HZ3 TRP 3 HZ3 TRP 3 7.925 7.176 2.815 28 HH2 TRP 3 HH2 TRP 3 9.119 7.372 4.937 29 H THR 4 HN THR 4 5.905 2.508 4.055 30 HA THR 4 HA THR 4 7.683 3.902 2.685 31 HB THR 4 HB THR 4 7.791 0.880 2.704 32 HG1 THR 4 HG1 THR 4 8.215 2.819 4.703 33 HG21 THR 4 HG21 THR 4 10.220 1.211 2.738 34 HG22 THR 4 HG22 THR 4 9.985 2.956 2.643 35 HG23 THR 4 HG23 THR 4 9.499 1.925 1.296 36 H GLY 5 HN GLY 5 6.878 4.759 0.784 37 HA2 GLY 5 HA1 GLY 5 7.566 4.127 -1.628 38 HA3 GLY 5 HA2 GLY 5 6.319 2.903 -1.416 39 H LEU 6 HN LEU 6 5.430 5.579 0.331 40 HA LEU 6 HA LEU 6 3.360 6.244 -1.545 41 HB2 LEU 6 HB2 LEU 6 2.313 7.292 0.183 42 HB3 LEU 6 HB1 LEU 6 3.279 6.114 1.038 43 HG LEU 6 HG LEU 6 3.578 9.093 0.954 44 HD11 LEU 6 HD21 LEU 6 3.648 8.895 3.313 45 HD12 LEU 6 HD22 LEU 6 3.896 7.151 3.229 46 HD13 LEU 6 HD23 LEU 6 2.343 7.846 2.758 47 HD21 LEU 6 HD11 LEU 6 5.789 7.122 1.201 48 HD22 LEU 6 HD12 LEU 6 5.798 8.530 2.261 49 HD23 LEU 6 HD13 LEU 6 5.791 8.745 0.510 50 H TYR 7 HN TYR 7 6.290 6.945 -1.962 51 HA TYR 7 HA TYR 7 5.835 9.735 -2.704 52 HB2 TYR 7 HB1 TYR 7 8.325 10.070 -2.314 53 HB3 TYR 7 HB2 TYR 7 7.320 9.882 -0.880 54 HD1 TYR 7 HD1 TYR 7 6.988 7.236 -0.292 55 HD2 TYR 7 HD2 TYR 7 10.370 8.995 -2.180 56 HE1 TYR 7 HE1 TYR 7 8.346 5.383 0.445 57 HE2 TYR 7 HE2 TYR 7 11.769 7.115 -1.423 58 HH TYR 7 HH TYR 7 11.750 5.402 0.344 59 H THR 8 HN THR 8 7.306 6.661 -3.497 60 HA THR 8 HA THR 8 7.486 7.515 -6.284 61 HB THR 8 HB THR 8 9.729 6.545 -6.567 62 HG1 THR 8 HG1 THR 8 9.320 5.361 -4.357 63 HG21 THR 8 HG21 THR 8 11.007 8.317 -5.472 64 HG22 THR 8 HG22 THR 8 9.636 8.671 -4.421 65 HG23 THR 8 HG23 THR 8 9.513 8.956 -6.157 66 H LEU 9 HN LEU 9 6.135 5.467 -4.323 67 HA LEU 9 HA LEU 9 6.116 3.311 -6.286 68 HB2 LEU 9 HB2 LEU 9 6.626 2.849 -3.354 69 HB3 LEU 9 HB1 LEU 9 6.319 1.591 -4.533 70 HG LEU 9 HG LEU 9 8.676 3.473 -4.652 71 HD11 LEU 9 HD21 LEU 9 8.814 2.091 -2.663 72 HD12 LEU 9 HD22 LEU 9 9.997 1.571 -3.865 73 HD13 LEU 9 HD23 LEU 9 8.513 0.647 -3.629 74 HD21 LEU 9 HD11 LEU 9 9.552 1.834 -6.252 75 HD22 LEU 9 HD12 LEU 9 8.048 2.564 -6.812 76 HD23 LEU 9 HD13 LEU 9 8.039 0.933 -6.144 77 H LEU 10 HN LEU 10 4.374 5.472 -4.903 78 HA LEU 10 HA LEU 10 2.304 4.561 -3.451 79 HB2 LEU 10 HB1 LEU 10 2.117 6.350 -5.873 80 HB3 LEU 10 HB2 LEU 10 0.853 6.167 -4.674 81 HG LEU 10 HG LEU 10 2.520 7.007 -2.960 82 HD11 LEU 10 HD21 LEU 10 4.133 7.271 -5.436 83 HD12 LEU 10 HD22 LEU 10 4.639 6.884 -3.786 84 HD13 LEU 10 HD23 LEU 10 4.253 8.549 -4.228 85 HD21 LEU 10 HD11 LEU 10 2.192 9.351 -3.582 86 HD22 LEU 10 HD12 LEU 10 0.727 8.401 -3.829 87 HD23 LEU 10 HD13 LEU 10 1.728 8.850 -5.209 88 H SER 11 HN SER 11 1.947 4.707 -6.990 89 HA SER 11 HA SER 11 -0.183 2.837 -7.025 90 HB2 SER 11 HB2 SER 11 1.612 3.759 -9.287 91 HB3 SER 11 HB1 SER 11 0.089 2.891 -9.480 92 HG SER 11 HG SER 11 -1.011 4.644 -8.906 93 H ARG 12 HN ARG 12 3.101 2.442 -6.612 94 HA ARG 12 HA ARG 12 3.164 -0.252 -7.758 95 HB2 ARG 12 HB1 ARG 12 5.373 1.463 -6.604 96 HB3 ARG 12 HB2 ARG 12 5.598 -0.130 -7.317 97 HG2 ARG 12 HG1 ARG 12 4.957 0.670 -9.474 98 HG3 ARG 12 HG2 ARG 12 4.471 2.229 -8.806 99 HD2 ARG 12 HD2 ARG 12 6.792 2.666 -8.150 100 HD3 ARG 12 HD1 ARG 12 7.273 1.112 -8.832 101 HE ARG 12 HE ARG 12 5.999 2.504 -10.857 102 HH11 ARG 12 HH11 ARG 12 9.713 3.772 -10.060 103 HH12 ARG 12 HH12 ARG 12 8.831 2.885 -8.863 104 HH21 ARG 12 HH21 ARG 12 7.152 3.673 -12.439 105 HH22 ARG 12 HH22 ARG 12 8.758 4.221 -12.093 106 H VAL 13 HN VAL 13 1.993 0.919 -5.101 107 HA VAL 13 HA VAL 13 2.751 -1.375 -3.474 108 HB VAL 13 HB VAL 13 2.910 1.486 -2.516 109 HG11 VAL 13 HG11 VAL 13 1.819 0.110 -0.837 110 HG12 VAL 13 HG12 VAL 13 3.440 0.566 -0.315 111 HG13 VAL 13 HG13 VAL 13 3.133 -1.062 -0.923 112 HG21 VAL 13 HG21 VAL 13 4.888 0.669 -3.718 113 HG22 VAL 13 HG22 VAL 13 5.000 -0.687 -2.596 114 HG23 VAL 13 HG23 VAL 13 5.227 0.961 -2.013 115 H ASN 14 HN ASN 14 0.770 -2.297 -3.478 116 HA ASN 14 HA ASN 14 -1.704 -1.121 -3.567 117 HB2 ASN 14 HB1 ASN 14 -2.419 -3.226 -2.177 118 HB3 ASN 14 HB2 ASN 14 -1.785 -3.418 -3.808 119 HD21 ASN 14 HD21 ASN 14 1.101 -4.087 -1.035 120 HD22 ASN 14 HD22 ASN 14 0.276 -2.574 -1.132 121 H ARG 15 HN ARG 15 -2.026 0.682 -2.353 122 HA ARG 15 HA ARG 15 -1.279 1.094 0.293 123 HB2 ARG 15 HB2 ARG 15 -2.047 2.872 -1.249 124 HB3 ARG 15 HB1 ARG 15 -3.686 2.245 -1.132 125 HG2 ARG 15 HG2 ARG 15 -3.481 4.154 0.296 126 HG3 ARG 15 HG1 ARG 15 -3.641 2.711 1.301 127 HD2 ARG 15 HD1 ARG 15 -1.227 2.679 1.652 128 HD3 ARG 15 HD2 ARG 15 -1.052 4.102 0.628 129 HE ARG 15 HE ARG 15 -2.850 4.595 2.769 130 HH11 ARG 15 HH11 ARG 15 0.537 4.296 2.010 131 HH12 ARG 15 HH12 ARG 15 1.050 5.322 3.306 132 HH21 ARG 15 HH21 ARG 15 -0.496 6.262 4.709 133 HH22 ARG 15 HH22 ARG 15 -2.184 5.949 4.478 134 H HIS 16 HN HIS 16 -4.567 0.315 -0.866 135 HA HIS 16 HA HIS 16 -5.430 -0.400 1.782 136 HB2 HIS 16 HB1 HIS 16 -6.810 -0.726 -0.891 137 HB3 HIS 16 HB2 HIS 16 -7.567 -0.968 0.680 138 HD1 HIS 16 HD1 HIS 16 -6.746 1.619 -1.785 139 HD2 HIS 16 HD2 HIS 16 -7.846 1.462 2.220 140 HE1 HIS 16 HE1 HIS 16 -7.475 3.952 -1.195 141 HE2 HIS 16 HE2 HIS 16 -8.137 3.834 1.233 142 H SER 17 HN SER 17 -5.224 -2.316 2.719 143 HA SER 17 HA SER 17 -4.504 -4.625 1.057 144 HB2 SER 17 HB1 SER 17 -2.908 -4.075 2.832 145 HB3 SER 17 HB2 SER 17 -4.190 -4.192 4.038 146 HG SER 17 HG SER 17 -3.581 -6.201 4.139 147 H THR 18 HN THR 18 -6.343 -4.044 4.062 148 HA THR 18 HA THR 18 -8.345 -5.977 3.092 149 HB THR 18 HB THR 18 -7.082 -7.023 4.885 150 HG1 THR 18 HG1 THR 18 -9.641 -6.147 5.795 151 HG21 THR 18 HG21 THR 18 -7.060 -6.078 7.148 152 HG22 THR 18 HG22 THR 18 -7.892 -4.640 6.555 153 HG23 THR 18 HG23 THR 18 -6.259 -5.007 5.998 154 H ALA 19 HN ALA 19 -10.504 -5.695 4.043 155 HA ALA 19 HA ALA 19 -11.043 -2.950 4.944 156 HB1 ALA 19 HB1 ALA 19 -12.953 -2.784 3.447 157 HB2 ALA 19 HB2 ALA 19 -12.602 -4.385 2.797 158 HB3 ALA 19 HB3 ALA 19 -11.470 -3.058 2.532 159 H ILE 20 HN ILE 20 -13.276 -2.718 5.840 160 HA ILE 20 HA ILE 20 -14.330 -5.219 6.954 161 HB ILE 20 HB ILE 20 -12.788 -4.070 8.597 162 HG12 ILE 20 HG12 ILE 20 -15.679 -4.286 9.469 163 HG13 ILE 20 HG11 ILE 20 -14.601 -5.661 9.248 164 HG21 ILE 20 HG21 ILE 20 -13.620 -2.091 9.754 165 HG22 ILE 20 HG22 ILE 20 -15.002 -2.024 8.660 166 HG23 ILE 20 HG23 ILE 20 -13.372 -1.766 8.038 167 HD11 ILE 20 HD11 ILE 20 -13.144 -4.794 11.004 168 HD12 ILE 20 HD12 ILE 20 -14.787 -5.064 11.586 169 HD13 ILE 20 HD13 ILE 20 -14.235 -3.427 11.229 170 H GLY 21 HN GLY 21 -15.055 -3.011 4.935 171 HA2 GLY 21 HA1 GLY 21 -17.094 -2.296 4.113 172 HA3 GLY 21 HA2 GLY 21 -17.869 -3.039 5.505 173 H ARG 22 HN ARG 22 -18.730 -1.725 6.973 174 HA ARG 22 HA ARG 22 -18.041 1.126 6.835 175 HB2 ARG 22 HB1 ARG 22 -20.467 -0.233 8.023 176 HB3 ARG 22 HB2 ARG 22 -20.196 1.504 7.978 177 HG2 ARG 22 HG2 ARG 22 -20.222 1.444 5.534 178 HG3 ARG 22 HG1 ARG 22 -20.504 -0.297 5.584 179 HD2 ARG 22 HD2 ARG 22 -22.586 0.914 5.217 180 HD3 ARG 22 HD1 ARG 22 -22.608 0.072 6.767 181 HE ARG 22 HE ARG 22 -21.705 2.669 7.224 182 HH11 ARG 22 HH11 ARG 22 -25.664 2.269 6.780 183 HH12 ARG 22 HH12 ARG 22 -24.603 1.048 6.164 184 HH21 ARG 22 HH21 ARG 22 -24.808 4.107 7.845 185 HH22 ARG 22 HH22 ARG 22 -23.096 4.282 8.036 Start of MODEL 3 1 H1 ACE 0 HA1 ACE 0 6.429 -0.705 11.893 2 H2 ACE 0 HA2 ACE 0 4.984 -0.124 12.716 3 H3 ACE 0 HA3 ACE 0 6.488 0.775 12.900 4 H MET 1 HN MET 1 7.322 1.924 11.111 5 HA MET 1 HA MET 1 5.234 3.032 9.450 6 HB2 MET 1 HB1 MET 1 8.153 3.695 9.809 7 HB3 MET 1 HB2 MET 1 7.140 4.503 8.622 8 HG2 MET 1 HG2 MET 1 7.278 5.870 10.569 9 HG3 MET 1 HG1 MET 1 5.642 5.223 10.449 10 HE1 MET 1 HE1 MET 1 8.897 3.361 11.664 11 HE2 MET 1 HE2 MET 1 8.821 3.650 13.402 12 HE3 MET 1 HE3 MET 1 9.094 4.996 12.296 13 H ASN 2 HN ASN 2 4.644 1.821 7.747 14 HA ASN 2 HA ASN 2 6.784 0.741 6.033 15 HB2 ASN 2 HB2 ASN 2 5.041 -0.837 7.169 16 HB3 ASN 2 HB1 ASN 2 3.952 -0.247 5.918 17 HD21 ASN 2 HD21 ASN 2 6.277 0.045 4.038 18 HD22 ASN 2 HD22 ASN 2 6.592 -1.560 3.490 19 H TRP 3 HN TRP 3 5.381 3.444 6.111 20 HA TRP 3 HA TRP 3 3.777 3.617 3.779 21 HB2 TRP 3 HB1 TRP 3 4.206 6.044 3.892 22 HB3 TRP 3 HB2 TRP 3 3.662 5.381 5.434 23 HD1 TRP 3 HD1 TRP 3 5.358 5.439 7.433 24 HE1 TRP 3 HE1 TRP 3 7.555 6.719 7.837 25 HE3 TRP 3 HE3 TRP 3 6.369 6.788 2.638 26 HZ2 TRP 3 HZ2 TRP 3 9.457 8.114 6.291 27 HZ3 TRP 3 HZ3 TRP 3 8.402 8.087 2.169 28 HH2 TRP 3 HH2 TRP 3 9.922 8.732 3.966 29 H THR 4 HN THR 4 7.105 3.318 4.330 30 HA THR 4 HA THR 4 8.438 4.706 2.483 31 HB THR 4 HB THR 4 8.841 1.737 2.894 32 HG1 THR 4 HG1 THR 4 10.010 3.937 4.283 33 HG21 THR 4 HG21 THR 4 10.093 2.623 0.986 34 HG22 THR 4 HG22 THR 4 11.177 2.208 2.314 35 HG23 THR 4 HG23 THR 4 10.762 3.895 2.009 36 H GLY 5 HN GLY 5 7.040 5.203 0.737 37 HA2 GLY 5 HA2 GLY 5 7.473 3.974 -1.648 38 HA3 GLY 5 HA1 GLY 5 6.072 3.133 -1.000 39 H LEU 6 HN LEU 6 5.297 5.759 0.366 40 HA LEU 6 HA LEU 6 3.422 6.618 -1.542 41 HB2 LEU 6 HB1 LEU 6 3.148 8.584 0.056 42 HB3 LEU 6 HB2 LEU 6 2.837 6.977 0.684 43 HG LEU 6 HG LEU 6 5.181 7.002 1.614 44 HD11 LEU 6 HD11 LEU 6 6.138 8.752 0.243 45 HD12 LEU 6 HD12 LEU 6 6.234 9.191 1.950 46 HD13 LEU 6 HD13 LEU 6 5.006 9.926 0.916 47 HD21 LEU 6 HD21 LEU 6 3.209 7.397 3.005 48 HD22 LEU 6 HD22 LEU 6 3.312 9.121 2.651 49 HD23 LEU 6 HD23 LEU 6 4.605 8.327 3.555 50 H TYR 7 HN TYR 7 6.482 6.988 -2.059 51 HA TYR 7 HA TYR 7 6.168 9.606 -3.287 52 HB2 TYR 7 HB2 TYR 7 8.548 10.124 -2.685 53 HB3 TYR 7 HB1 TYR 7 7.445 10.042 -1.313 54 HD1 TYR 7 HD1 TYR 7 7.184 7.426 -0.498 55 HD2 TYR 7 HD2 TYR 7 10.635 9.228 -2.221 56 HE1 TYR 7 HE1 TYR 7 8.562 5.717 0.495 57 HE2 TYR 7 HE2 TYR 7 12.053 7.505 -1.180 58 HH TYR 7 HH TYR 7 10.776 4.668 0.182 59 H THR 8 HN THR 8 7.792 6.498 -3.282 60 HA THR 8 HA THR 8 8.526 6.942 -6.107 61 HB THR 8 HB THR 8 10.383 5.335 -5.779 62 HG1 THR 8 HG1 THR 8 9.307 4.447 -3.801 63 HG21 THR 8 HG21 THR 8 11.819 6.847 -4.371 64 HG22 THR 8 HG22 THR 8 10.370 7.797 -4.038 65 HG23 THR 8 HG23 THR 8 10.966 7.649 -5.690 66 H LEU 9 HN LEU 9 6.210 5.629 -4.541 67 HA LEU 9 HA LEU 9 6.066 3.279 -6.244 68 HB2 LEU 9 HB2 LEU 9 5.740 3.238 -3.261 69 HB3 LEU 9 HB1 LEU 9 5.167 1.949 -4.306 70 HG LEU 9 HG LEU 9 8.048 2.833 -4.082 71 HD11 LEU 9 HD21 LEU 9 6.650 0.440 -2.907 72 HD12 LEU 9 HD22 LEU 9 7.292 1.819 -2.014 73 HD13 LEU 9 HD23 LEU 9 8.388 0.738 -2.873 74 HD21 LEU 9 HD11 LEU 9 8.505 0.740 -5.295 75 HD22 LEU 9 HD12 LEU 9 7.561 1.884 -6.248 76 HD23 LEU 9 HD13 LEU 9 6.770 0.499 -5.495 77 H LEU 10 HN LEU 10 4.272 4.800 -3.642 78 HA LEU 10 HA LEU 10 2.050 5.225 -3.362 79 HB2 LEU 10 HB2 LEU 10 2.481 6.277 -6.154 80 HB3 LEU 10 HB1 LEU 10 1.123 6.687 -5.123 81 HG LEU 10 HG LEU 10 2.818 7.587 -3.462 82 HD11 LEU 10 HD21 LEU 10 4.903 6.835 -3.957 83 HD12 LEU 10 HD22 LEU 10 4.939 8.351 -4.859 84 HD13 LEU 10 HD23 LEU 10 4.610 6.836 -5.698 85 HD21 LEU 10 HD11 LEU 10 1.453 9.041 -4.861 86 HD22 LEU 10 HD12 LEU 10 2.629 8.902 -6.169 87 HD23 LEU 10 HD13 LEU 10 3.075 9.704 -4.663 88 H SER 11 HN SER 11 1.668 4.773 -6.832 89 HA SER 11 HA SER 11 -0.573 3.057 -6.465 90 HB2 SER 11 HB2 SER 11 -0.556 2.872 -8.929 91 HB3 SER 11 HB1 SER 11 -0.416 4.549 -8.401 92 HG SER 11 HG SER 11 1.076 3.836 -10.101 93 H ARG 12 HN ARG 12 2.581 2.419 -6.011 94 HA ARG 12 HA ARG 12 2.440 -0.317 -7.071 95 HB2 ARG 12 HB2 ARG 12 4.875 1.138 -6.034 96 HB3 ARG 12 HB1 ARG 12 4.847 -0.391 -6.900 97 HG2 ARG 12 HG2 ARG 12 4.138 0.701 -8.918 98 HG3 ARG 12 HG1 ARG 12 3.974 2.241 -8.071 99 HD2 ARG 12 HD1 ARG 12 6.047 2.191 -9.330 100 HD3 ARG 12 HD2 ARG 12 6.385 2.226 -7.600 101 HE ARG 12 HE ARG 12 6.327 -0.442 -8.497 102 HH11 ARG 12 HH11 ARG 12 8.277 2.438 -8.701 103 HH12 ARG 12 HH12 ARG 12 9.761 1.573 -8.916 104 HH21 ARG 12 HH21 ARG 12 8.278 -1.589 -8.779 105 HH22 ARG 12 HH22 ARG 12 9.763 -0.716 -8.961 106 H VAL 13 HN VAL 13 1.461 1.082 -4.452 107 HA VAL 13 HA VAL 13 2.664 -0.822 -2.561 108 HB VAL 13 HB VAL 13 1.053 1.631 -1.866 109 HG11 VAL 13 HG11 VAL 13 2.908 -0.107 -0.248 110 HG12 VAL 13 HG12 VAL 13 1.150 -0.050 -0.123 111 HG13 VAL 13 HG13 VAL 13 2.112 1.357 0.331 112 HG21 VAL 13 HG21 VAL 13 3.188 2.742 -1.396 113 HG22 VAL 13 HG22 VAL 13 3.035 2.320 -3.101 114 HG23 VAL 13 HG23 VAL 13 4.052 1.346 -2.040 115 H ASN 14 HN ASN 14 1.129 -2.345 -3.758 116 HA ASN 14 HA ASN 14 -0.772 -3.592 -3.849 117 HB2 ASN 14 HB1 ASN 14 -0.805 -2.673 -0.975 118 HB3 ASN 14 HB2 ASN 14 -1.947 -3.852 -1.612 119 HD21 ASN 14 HD21 ASN 14 1.373 -3.642 -2.676 120 HD22 ASN 14 HD22 ASN 14 1.894 -5.128 -1.970 121 H ARG 15 HN ARG 15 -2.296 -1.534 -1.472 122 HA ARG 15 HA ARG 15 -3.598 0.254 -3.201 123 HB2 ARG 15 HB2 ARG 15 -5.892 -0.738 -3.124 124 HB3 ARG 15 HB1 ARG 15 -4.757 -1.638 -4.121 125 HG2 ARG 15 HG2 ARG 15 -4.443 -3.245 -2.294 126 HG3 ARG 15 HG1 ARG 15 -5.615 -2.351 -1.323 127 HD2 ARG 15 HD1 ARG 15 -6.652 -4.286 -2.379 128 HD3 ARG 15 HD2 ARG 15 -7.339 -2.784 -2.996 129 HE ARG 15 HE ARG 15 -5.292 -3.483 -4.721 130 HH11 ARG 15 HH11 ARG 15 -8.322 -4.833 -3.650 131 HH12 ARG 15 HH12 ARG 15 -8.620 -5.674 -5.135 132 HH21 ARG 15 HH21 ARG 15 -7.115 -5.535 -6.856 133 HH22 ARG 15 HH22 ARG 15 -5.676 -4.588 -6.678 134 H HIS 16 HN HIS 16 -3.986 1.907 -1.897 135 HA HIS 16 HA HIS 16 -5.260 1.435 0.690 136 HB2 HIS 16 HB2 HIS 16 -2.730 3.061 0.355 137 HB3 HIS 16 HB1 HIS 16 -3.680 2.949 1.834 138 HD1 HIS 16 HD1 HIS 16 -3.864 0.394 2.814 139 HD2 HIS 16 HD2 HIS 16 -0.762 1.206 0.172 140 HE1 HIS 16 HE1 HIS 16 -2.194 -1.456 3.150 141 HE2 HIS 16 HE2 HIS 16 -0.324 -0.945 1.539 142 H SER 17 HN SER 17 -4.637 3.396 -2.057 143 HA SER 17 HA SER 17 -5.675 5.856 -1.149 144 HB2 SER 17 HB1 SER 17 -4.341 5.685 -3.196 145 HB3 SER 17 HB2 SER 17 -5.604 4.715 -3.954 146 HG SER 17 HG SER 17 -6.956 6.483 -3.929 147 H THR 18 HN THR 18 -7.713 6.783 -1.370 148 HA THR 18 HA THR 18 -9.912 4.944 -2.037 149 HB THR 18 HB THR 18 -9.823 5.063 0.384 150 HG1 THR 18 HG1 THR 18 -11.906 5.767 -1.087 151 HG21 THR 18 HG21 THR 18 -10.034 8.057 0.039 152 HG22 THR 18 HG22 THR 18 -8.617 7.178 0.618 153 HG23 THR 18 HG23 THR 18 -10.099 7.189 1.573 154 H ALA 19 HN ALA 19 -8.596 8.152 -2.058 155 HA ALA 19 HA ALA 19 -11.009 9.260 -3.281 156 HB1 ALA 19 HB1 ALA 19 -9.913 11.424 -3.055 157 HB2 ALA 19 HB2 ALA 19 -8.444 10.632 -2.484 158 HB3 ALA 19 HB3 ALA 19 -9.918 10.560 -1.517 159 H ILE 20 HN ILE 20 -11.236 9.201 -5.409 160 HA ILE 20 HA ILE 20 -9.040 8.560 -7.144 161 HB ILE 20 HB ILE 20 -11.261 7.678 -7.618 162 HG12 ILE 20 HG11 ILE 20 -10.419 9.659 -9.746 163 HG13 ILE 20 HG12 ILE 20 -9.657 8.094 -9.478 164 HG21 ILE 20 HG21 ILE 20 -12.063 10.549 -8.066 165 HG22 ILE 20 HG22 ILE 20 -12.595 9.513 -6.741 166 HG23 ILE 20 HG23 ILE 20 -13.066 9.138 -8.399 167 HD11 ILE 20 HD11 ILE 20 -11.200 8.001 -11.338 168 HD12 ILE 20 HD12 ILE 20 -12.514 8.553 -10.300 169 HD13 ILE 20 HD13 ILE 20 -11.765 6.983 -10.014 170 H GLY 21 HN GLY 21 -7.966 9.860 -8.565 171 HA2 GLY 21 HA1 GLY 21 -8.807 12.642 -8.875 172 HA3 GLY 21 HA2 GLY 21 -7.234 12.361 -8.144 173 H ARG 22 HN ARG 22 -6.279 13.505 -9.901 174 HA ARG 22 HA ARG 22 -6.463 12.289 -12.542 175 HB2 ARG 22 HB1 ARG 22 -6.532 14.741 -12.351 176 HB3 ARG 22 HB2 ARG 22 -4.938 14.729 -11.607 177 HG2 ARG 22 HG1 ARG 22 -3.979 13.827 -13.660 178 HG3 ARG 22 HG2 ARG 22 -5.577 13.821 -14.407 179 HD2 ARG 22 HD1 ARG 22 -4.310 15.773 -15.110 180 HD3 ARG 22 HD2 ARG 22 -5.706 16.251 -14.145 181 HE ARG 22 HE ARG 22 -3.569 16.028 -12.398 182 HH11 ARG 22 HH11 ARG 22 -3.516 19.323 -14.674 183 HH12 ARG 22 HH12 ARG 22 -4.433 17.942 -15.177 184 HH21 ARG 22 HH21 ARG 22 -2.336 19.264 -12.711 185 HH22 ARG 22 HH22 ARG 22 -2.359 17.840 -11.726 Start of MODEL 4 1 H1 ACE 0 HA1 ACE 0 4.440 -0.158 12.364 2 H2 ACE 0 HA2 ACE 0 2.899 -0.926 12.734 3 H3 ACE 0 HA3 ACE 0 3.191 0.718 13.297 4 H MET 1 HN MET 1 3.590 2.354 11.610 5 HA MET 1 HA MET 1 1.508 2.280 9.679 6 HB2 MET 1 HB1 MET 1 2.454 4.336 10.841 7 HB3 MET 1 HB2 MET 1 3.815 4.228 9.731 8 HG2 MET 1 HG1 MET 1 2.221 5.840 8.929 9 HG3 MET 1 HG2 MET 1 2.276 4.456 7.840 10 HE1 MET 1 HE1 MET 1 0.019 5.222 6.706 11 HE2 MET 1 HE2 MET 1 -0.075 6.616 7.780 12 HE3 MET 1 HE3 MET 1 -1.468 5.552 7.594 13 H ASN 2 HN ASN 2 1.648 0.919 7.983 14 HA ASN 2 HA ASN 2 4.222 0.519 6.677 15 HB2 ASN 2 HB2 ASN 2 3.128 -1.535 6.950 16 HB3 ASN 2 HB1 ASN 2 1.566 -0.872 6.481 17 HD21 ASN 2 HD21 ASN 2 4.073 -1.099 3.281 18 HD22 ASN 2 HD22 ASN 2 4.476 -0.165 4.678 19 H TRP 3 HN TRP 3 4.821 1.516 4.937 20 HA TRP 3 HA TRP 3 3.068 2.199 2.810 21 HB2 TRP 3 HB1 TRP 3 3.585 4.658 2.873 22 HB3 TRP 3 HB2 TRP 3 2.454 4.092 4.095 23 HD1 TRP 3 HD1 TRP 3 3.500 3.852 6.642 24 HE1 TRP 3 HE1 TRP 3 5.265 5.317 7.806 25 HE3 TRP 3 HE3 TRP 3 5.630 5.898 2.522 26 HZ2 TRP 3 HZ2 TRP 3 7.302 7.116 7.050 27 HZ3 TRP 3 HZ3 TRP 3 7.494 7.492 2.804 28 HH2 TRP 3 HH2 TRP 3 8.316 8.083 5.028 29 H THR 4 HN THR 4 6.074 3.591 4.071 30 HA THR 4 HA THR 4 7.949 4.134 2.877 31 HB THR 4 HB THR 4 8.269 2.000 4.190 32 HG1 THR 4 HG1 THR 4 9.898 3.282 2.939 33 HG21 THR 4 HG21 THR 4 8.587 -0.069 2.954 34 HG22 THR 4 HG22 THR 4 8.147 0.736 1.448 35 HG23 THR 4 HG23 THR 4 6.943 0.523 2.719 36 H GLY 5 HN GLY 5 5.650 4.097 1.089 37 HA2 GLY 5 HA1 GLY 5 7.058 3.886 -1.402 38 HA3 GLY 5 HA2 GLY 5 5.854 2.623 -1.192 39 H LEU 6 HN LEU 6 5.398 5.848 0.099 40 HA LEU 6 HA LEU 6 3.245 6.242 -1.872 41 HB2 LEU 6 HB2 LEU 6 2.424 7.918 -0.137 42 HB3 LEU 6 HB1 LEU 6 2.237 6.210 0.198 43 HG LEU 6 HG LEU 6 4.394 6.386 1.540 44 HD11 LEU 6 HD11 LEU 6 3.776 9.323 1.293 45 HD12 LEU 6 HD12 LEU 6 5.205 8.496 0.673 46 HD13 LEU 6 HD13 LEU 6 4.939 8.612 2.413 47 HD21 LEU 6 HD21 LEU 6 3.255 7.227 3.510 48 HD22 LEU 6 HD22 LEU 6 2.201 6.172 2.566 49 HD23 LEU 6 HD23 LEU 6 1.991 7.921 2.492 50 H TYR 7 HN TYR 7 6.107 6.953 -2.128 51 HA TYR 7 HA TYR 7 5.728 9.775 -2.783 52 HB2 TYR 7 HB2 TYR 7 8.235 10.019 -2.287 53 HB3 TYR 7 HB1 TYR 7 7.138 9.901 -0.915 54 HD1 TYR 7 HD1 TYR 7 6.638 7.304 -0.322 55 HD2 TYR 7 HD2 TYR 7 10.218 8.835 -2.013 56 HE1 TYR 7 HE1 TYR 7 7.831 5.383 0.520 57 HE2 TYR 7 HE2 TYR 7 11.459 6.888 -1.151 58 HH TYR 7 HH TYR 7 11.233 5.203 0.629 59 H THR 8 HN THR 8 7.323 6.742 -3.508 60 HA THR 8 HA THR 8 7.588 7.589 -6.295 61 HB THR 8 HB THR 8 9.845 6.590 -6.457 62 HG1 THR 8 HG1 THR 8 9.311 5.505 -4.203 63 HG21 THR 8 HG21 THR 8 9.625 8.792 -4.399 64 HG22 THR 8 HG22 THR 8 9.629 9.008 -6.150 65 HG23 THR 8 HG23 THR 8 11.067 8.396 -5.333 66 H LEU 9 HN LEU 9 6.193 5.563 -4.336 67 HA LEU 9 HA LEU 9 6.236 3.366 -6.265 68 HB2 LEU 9 HB2 LEU 9 6.533 2.977 -3.292 69 HB3 LEU 9 HB1 LEU 9 6.343 1.697 -4.472 70 HG LEU 9 HG LEU 9 8.674 3.614 -4.427 71 HD11 LEU 9 HD21 LEU 9 8.653 2.263 -2.408 72 HD12 LEU 9 HD22 LEU 9 9.953 1.759 -3.488 73 HD13 LEU 9 HD23 LEU 9 8.477 0.801 -3.375 74 HD21 LEU 9 HD11 LEU 9 9.705 1.976 -5.924 75 HD22 LEU 9 HD12 LEU 9 8.229 2.648 -6.615 76 HD23 LEU 9 HD13 LEU 9 8.217 1.030 -5.912 77 H LEU 10 HN LEU 10 4.422 5.584 -5.253 78 HA LEU 10 HA LEU 10 2.273 4.899 -3.802 79 HB2 LEU 10 HB1 LEU 10 1.437 6.022 -6.372 80 HB3 LEU 10 HB2 LEU 10 1.238 6.654 -4.750 81 HG LEU 10 HG LEU 10 3.741 6.883 -6.427 82 HD11 LEU 10 HD11 LEU 10 1.686 8.948 -5.653 83 HD12 LEU 10 HD12 LEU 10 1.920 8.269 -7.264 84 HD13 LEU 10 HD13 LEU 10 3.183 9.257 -6.532 85 HD21 LEU 10 HD21 LEU 10 4.572 8.332 -4.678 86 HD22 LEU 10 HD22 LEU 10 4.208 6.738 -4.016 87 HD23 LEU 10 HD23 LEU 10 3.100 8.084 -3.740 88 H SER 11 HN SER 11 1.904 4.556 -7.315 89 HA SER 11 HA SER 11 -0.119 2.587 -7.067 90 HB2 SER 11 HB2 SER 11 0.087 2.366 -9.520 91 HB3 SER 11 HB1 SER 11 0.013 4.057 -9.026 92 HG SER 11 HG SER 11 1.862 2.913 -10.485 93 H ARG 12 HN ARG 12 3.165 2.401 -6.654 94 HA ARG 12 HA ARG 12 3.422 -0.353 -7.583 95 HB2 ARG 12 HB2 ARG 12 5.433 1.586 -6.431 96 HB3 ARG 12 HB1 ARG 12 5.819 -0.051 -6.948 97 HG2 ARG 12 HG1 ARG 12 5.261 0.481 -9.225 98 HG3 ARG 12 HG2 ARG 12 4.691 2.082 -8.748 99 HD2 ARG 12 HD2 ARG 12 6.947 2.669 -8.012 100 HD3 ARG 12 HD1 ARG 12 7.518 1.068 -8.479 101 HE ARG 12 HE ARG 12 6.332 2.209 -10.720 102 HH11 ARG 12 HH11 ARG 12 10.014 3.539 -9.876 103 HH12 ARG 12 HH12 ARG 12 9.065 2.791 -8.636 104 HH21 ARG 12 HH21 ARG 12 9.169 3.766 -11.992 105 HH22 ARG 12 HH22 ARG 12 7.578 3.190 -12.358 106 H VAL 13 HN VAL 13 2.086 0.954 -5.037 107 HA VAL 13 HA VAL 13 2.783 -1.251 -3.272 108 HB VAL 13 HB VAL 13 2.907 1.650 -2.432 109 HG11 VAL 13 HG11 VAL 13 1.786 0.320 -0.734 110 HG12 VAL 13 HG12 VAL 13 3.387 0.820 -0.187 111 HG13 VAL 13 HG13 VAL 13 3.120 -0.833 -0.741 112 HG21 VAL 13 HG21 VAL 13 5.219 1.127 -1.823 113 HG22 VAL 13 HG22 VAL 13 4.927 0.855 -3.540 114 HG23 VAL 13 HG23 VAL 13 5.009 -0.514 -2.432 115 H ASN 14 HN ASN 14 0.793 -2.162 -3.310 116 HA ASN 14 HA ASN 14 -1.669 -0.971 -3.530 117 HB2 ASN 14 HB1 ASN 14 -0.864 -3.466 -2.033 118 HB3 ASN 14 HB2 ASN 14 -2.544 -2.984 -2.246 119 HD21 ASN 14 HD21 ASN 14 -0.681 -3.591 -5.807 120 HD22 ASN 14 HD22 ASN 14 -0.073 -2.454 -4.659 121 H ARG 15 HN ARG 15 -2.164 0.819 -2.402 122 HA ARG 15 HA ARG 15 -1.411 1.457 0.189 123 HB2 ARG 15 HB2 ARG 15 -2.357 3.059 -1.439 124 HB3 ARG 15 HB1 ARG 15 -3.936 2.309 -1.242 125 HG2 ARG 15 HG2 ARG 15 -3.983 2.976 1.094 126 HG3 ARG 15 HG1 ARG 15 -2.376 3.688 0.934 127 HD2 ARG 15 HD2 ARG 15 -3.246 5.250 -0.745 128 HD3 ARG 15 HD1 ARG 15 -4.853 4.550 -0.556 129 HE ARG 15 HE ARG 15 -3.925 5.395 1.953 130 HH11 ARG 15 HH11 ARG 15 -4.981 6.715 -1.093 131 HH12 ARG 15 HH12 ARG 15 -5.571 8.187 -0.398 132 HH21 ARG 15 HH21 ARG 15 -4.700 7.330 2.878 133 HH22 ARG 15 HH22 ARG 15 -5.412 8.537 1.859 134 H HIS 16 HN HIS 16 -4.713 0.483 -0.758 135 HA HIS 16 HA HIS 16 -5.004 -0.746 1.904 136 HB2 HIS 16 HB1 HIS 16 -7.107 0.482 0.109 137 HB3 HIS 16 HB2 HIS 16 -7.453 -0.371 1.611 138 HD1 HIS 16 HD1 HIS 16 -6.757 2.928 0.312 139 HD2 HIS 16 HD2 HIS 16 -6.215 0.969 3.937 140 HE1 HIS 16 HE1 HIS 16 -6.410 4.747 2.014 141 HE2 HIS 16 HE2 HIS 16 -6.085 3.539 4.201 142 H SER 17 HN SER 17 -4.625 -1.446 -1.307 143 HA SER 17 HA SER 17 -4.870 -3.310 -2.579 144 HB2 SER 17 HB1 SER 17 -5.336 -4.640 0.102 145 HB3 SER 17 HB2 SER 17 -4.998 -5.484 -1.410 146 HG SER 17 HG SER 17 -3.218 -3.489 -0.638 147 H THR 18 HN THR 18 -6.642 -2.950 -3.802 148 HA THR 18 HA THR 18 -9.212 -3.938 -2.749 149 HB THR 18 HB THR 18 -9.358 -1.528 -2.938 150 HG1 THR 18 HG1 THR 18 -10.695 -2.822 -5.102 151 HG21 THR 18 HG21 THR 18 -9.063 -0.390 -5.093 152 HG22 THR 18 HG22 THR 18 -8.541 -1.909 -5.820 153 HG23 THR 18 HG23 THR 18 -7.568 -1.156 -4.557 154 H ALA 19 HN ALA 19 -6.973 -3.776 -5.407 155 HA ALA 19 HA ALA 19 -8.196 -6.081 -6.631 156 HB1 ALA 19 HB1 ALA 19 -9.539 -4.273 -7.592 157 HB2 ALA 19 HB2 ALA 19 -8.553 -5.070 -8.819 158 HB3 ALA 19 HB3 ALA 19 -8.069 -3.497 -8.183 159 H ILE 20 HN ILE 20 -6.544 -7.356 -7.106 160 HA ILE 20 HA ILE 20 -3.905 -6.207 -7.568 161 HB ILE 20 HB ILE 20 -3.102 -8.546 -7.453 162 HG12 ILE 20 HG12 ILE 20 -5.983 -9.205 -6.797 163 HG13 ILE 20 HG11 ILE 20 -5.186 -9.599 -8.316 164 HG21 ILE 20 HG21 ILE 20 -4.848 -7.685 -5.149 165 HG22 ILE 20 HG22 ILE 20 -3.187 -7.170 -5.447 166 HG23 ILE 20 HG23 ILE 20 -3.532 -8.856 -5.061 167 HD11 ILE 20 HD11 ILE 20 -5.282 -11.526 -6.855 168 HD12 ILE 20 HD12 ILE 20 -4.420 -10.636 -5.599 169 HD13 ILE 20 HD13 ILE 20 -3.611 -11.025 -7.116 170 H GLY 21 HN GLY 21 -2.550 -6.990 -9.329 171 HA2 GLY 21 HA2 GLY 21 -2.251 -7.971 -11.467 172 HA3 GLY 21 HA1 GLY 21 -3.997 -8.059 -11.643 173 H ARG 22 HN ARG 22 -1.553 -6.769 -13.116 174 HA ARG 22 HA ARG 22 -2.329 -3.992 -13.234 175 HB2 ARG 22 HB1 ARG 22 -0.317 -5.619 -14.790 176 HB3 ARG 22 HB2 ARG 22 -0.606 -3.911 -15.084 177 HG2 ARG 22 HG2 ARG 22 1.291 -4.019 -13.703 178 HG3 ARG 22 HG1 ARG 22 -0.039 -3.526 -12.652 179 HD2 ARG 22 HD1 ARG 22 -0.267 -5.801 -11.835 180 HD3 ARG 22 HD2 ARG 22 1.005 -6.342 -12.930 181 HE ARG 22 HE ARG 22 1.993 -4.280 -11.288 182 HH11 ARG 22 HH11 ARG 22 2.048 -7.997 -9.801 183 HH12 ARG 22 HH12 ARG 22 1.001 -7.617 -11.128 184 HH21 ARG 22 HH21 ARG 22 3.395 -6.381 -8.899 185 HH22 ARG 22 HH22 ARG 22 3.372 -4.773 -9.541 Start of MODEL 5 1 H1 ACE 0 HA1 ACE 0 1.947 0.471 12.531 2 H2 ACE 0 HA2 ACE 0 2.271 -1.040 11.684 3 H3 ACE 0 HA3 ACE 0 0.622 -0.419 11.720 4 H MET 1 HN MET 1 3.741 1.152 11.072 5 HA MET 1 HA MET 1 2.567 2.335 8.671 6 HB2 MET 1 HB2 MET 1 5.086 2.939 10.220 7 HB3 MET 1 HB1 MET 1 4.704 3.702 8.683 8 HG2 MET 1 HG1 MET 1 4.079 5.176 10.450 9 HG3 MET 1 HG2 MET 1 2.615 4.569 9.680 10 HE1 MET 1 HE1 MET 1 4.184 3.073 13.755 11 HE2 MET 1 HE2 MET 1 4.974 4.331 12.804 12 HE3 MET 1 HE3 MET 1 4.953 2.665 12.222 13 H ASN 2 HN ASN 2 2.732 1.079 6.922 14 HA ASN 2 HA ASN 2 5.329 -0.213 6.380 15 HB2 ASN 2 HB2 ASN 2 4.262 -2.035 5.392 16 HB3 ASN 2 HB1 ASN 2 3.197 -1.668 6.746 17 HD21 ASN 2 HD21 ASN 2 1.981 -0.946 2.905 18 HD22 ASN 2 HD22 ASN 2 3.660 -1.094 3.282 19 H TRP 3 HN TRP 3 3.347 2.273 5.501 20 HA TRP 3 HA TRP 3 2.947 2.391 2.874 21 HB2 TRP 3 HB1 TRP 3 3.557 4.809 2.935 22 HB3 TRP 3 HB2 TRP 3 2.447 4.295 4.198 23 HD1 TRP 3 HD1 TRP 3 3.558 4.055 6.715 24 HE1 TRP 3 HE1 TRP 3 5.439 5.443 7.796 25 HE3 TRP 3 HE3 TRP 3 5.642 5.903 2.499 26 HZ2 TRP 3 HZ2 TRP 3 7.551 7.121 6.929 27 HZ3 TRP 3 HZ3 TRP 3 7.601 7.398 2.673 28 HH2 TRP 3 HH2 TRP 3 8.537 7.988 4.851 29 H THR 4 HN THR 4 6.043 3.632 4.089 30 HA THR 4 HA THR 4 7.895 4.116 2.771 31 HB THR 4 HB THR 4 7.958 1.100 2.705 32 HG1 THR 4 HG1 THR 4 8.052 2.888 4.873 33 HG21 THR 4 HG21 THR 4 10.358 1.446 3.125 34 HG22 THR 4 HG22 THR 4 10.107 3.192 3.090 35 HG23 THR 4 HG23 THR 4 9.840 2.233 1.634 36 H GLY 5 HN GLY 5 5.681 4.255 1.054 37 HA2 GLY 5 HA2 GLY 5 6.908 3.735 -1.467 38 HA3 GLY 5 HA1 GLY 5 5.620 2.585 -1.132 39 H LEU 6 HN LEU 6 5.413 5.853 0.059 40 HA LEU 6 HA LEU 6 3.264 6.360 -1.892 41 HB2 LEU 6 HB2 LEU 6 2.543 8.074 -0.159 42 HB3 LEU 6 HB1 LEU 6 2.283 6.378 0.197 43 HG LEU 6 HG LEU 6 4.473 6.478 1.502 44 HD11 LEU 6 HD11 LEU 6 5.344 8.555 0.612 45 HD12 LEU 6 HD12 LEU 6 5.112 8.686 2.356 46 HD13 LEU 6 HD13 LEU 6 3.956 9.434 1.252 47 HD21 LEU 6 HD21 LEU 6 2.150 8.110 2.493 48 HD22 LEU 6 HD22 LEU 6 3.398 7.353 3.487 49 HD23 LEU 6 HD23 LEU 6 2.281 6.353 2.557 50 H TYR 7 HN TYR 7 6.174 6.919 -2.151 51 HA TYR 7 HA TYR 7 5.934 9.761 -2.797 52 HB2 TYR 7 HB2 TYR 7 8.455 9.869 -2.322 53 HB3 TYR 7 HB1 TYR 7 7.366 9.797 -0.940 54 HD1 TYR 7 HD1 TYR 7 6.739 7.228 -0.355 55 HD2 TYR 7 HD2 TYR 7 10.373 8.578 -2.086 56 HE1 TYR 7 HE1 TYR 7 7.842 5.240 0.460 57 HE2 TYR 7 HE2 TYR 7 11.520 6.564 -1.252 58 HH TYR 7 HH TYR 7 11.228 4.881 0.524 59 H THR 8 HN THR 8 7.482 6.687 -3.523 60 HA THR 8 HA THR 8 7.709 7.520 -6.323 61 HB THR 8 HB THR 8 9.931 6.476 -6.518 62 HG1 THR 8 HG1 THR 8 9.367 5.379 -4.254 63 HG21 THR 8 HG21 THR 8 9.802 8.621 -4.394 64 HG22 THR 8 HG22 THR 8 9.795 8.890 -6.138 65 HG23 THR 8 HG23 THR 8 11.222 8.208 -5.355 66 H LEU 9 HN LEU 9 6.253 5.550 -4.365 67 HA LEU 9 HA LEU 9 6.215 3.348 -6.284 68 HB2 LEU 9 HB1 LEU 9 6.540 2.960 -3.314 69 HB3 LEU 9 HB2 LEU 9 6.285 1.681 -4.484 70 HG LEU 9 HG LEU 9 8.681 3.516 -4.496 71 HD11 LEU 9 HD21 LEU 9 8.659 2.193 -2.461 72 HD12 LEU 9 HD22 LEU 9 9.914 1.625 -3.563 73 HD13 LEU 9 HD23 LEU 9 8.406 0.725 -3.405 74 HD21 LEU 9 HD11 LEU 9 8.089 0.942 -5.951 75 HD22 LEU 9 HD12 LEU 9 9.626 1.806 -5.983 76 HD23 LEU 9 HD13 LEU 9 8.181 2.552 -6.664 77 H LEU 10 HN LEU 10 4.477 5.621 -5.252 78 HA LEU 10 HA LEU 10 2.325 5.011 -3.782 79 HB2 LEU 10 HB1 LEU 10 1.489 6.131 -6.353 80 HB3 LEU 10 HB2 LEU 10 1.330 6.785 -4.736 81 HG LEU 10 HG LEU 10 3.818 6.923 -6.444 82 HD11 LEU 10 HD11 LEU 10 3.326 9.315 -6.569 83 HD12 LEU 10 HD12 LEU 10 1.823 9.050 -5.685 84 HD13 LEU 10 HD13 LEU 10 2.037 8.349 -7.289 85 HD21 LEU 10 HD21 LEU 10 4.715 8.362 -4.727 86 HD22 LEU 10 HD22 LEU 10 4.295 6.796 -4.030 87 HD23 LEU 10 HD23 LEU 10 3.243 8.189 -3.775 88 H SER 11 HN SER 11 1.887 4.651 -7.283 89 HA SER 11 HA SER 11 -0.164 2.712 -6.963 90 HB2 SER 11 HB2 SER 11 -0.061 2.510 -9.424 91 HB3 SER 11 HB1 SER 11 -0.103 4.196 -8.912 92 HG SER 11 HG SER 11 2.062 4.375 -9.343 93 H ARG 12 HN ARG 12 3.122 2.487 -6.661 94 HA ARG 12 HA ARG 12 3.331 -0.250 -7.648 95 HB2 ARG 12 HB1 ARG 12 5.398 1.620 -6.479 96 HB3 ARG 12 HB2 ARG 12 5.739 0.007 -7.095 97 HG2 ARG 12 HG2 ARG 12 5.077 0.683 -9.322 98 HG3 ARG 12 HG1 ARG 12 4.621 2.280 -8.724 99 HD2 ARG 12 HD2 ARG 12 6.793 2.400 -9.770 100 HD3 ARG 12 HD1 ARG 12 6.959 2.658 -8.032 101 HE ARG 12 HE ARG 12 7.368 -0.029 -8.409 102 HH11 ARG 12 HH11 ARG 12 10.393 2.213 -9.772 103 HH12 ARG 12 HH12 ARG 12 8.819 2.913 -9.584 104 HH21 ARG 12 HH21 ARG 12 10.743 0.014 -9.242 105 HH22 ARG 12 HH22 ARG 12 9.436 -0.958 -8.652 106 H VAL 13 HN VAL 13 2.034 0.983 -5.058 107 HA VAL 13 HA VAL 13 2.788 -1.249 -3.348 108 HB VAL 13 HB VAL 13 2.879 1.636 -2.456 109 HG11 VAL 13 HG11 VAL 13 3.157 -0.864 -0.799 110 HG12 VAL 13 HG12 VAL 13 1.791 0.251 -0.772 111 HG13 VAL 13 HG13 VAL 13 3.380 0.791 -0.230 112 HG21 VAL 13 HG21 VAL 13 4.895 0.887 -3.596 113 HG22 VAL 13 HG22 VAL 13 5.003 -0.504 -2.518 114 HG23 VAL 13 HG23 VAL 13 5.203 1.126 -1.877 115 H ASN 14 HN ASN 14 0.807 -2.190 -3.407 116 HA ASN 14 HA ASN 14 -1.670 -0.977 -3.518 117 HB2 ASN 14 HB2 ASN 14 -0.843 -3.588 -2.242 118 HB3 ASN 14 HB1 ASN 14 -2.524 -3.093 -2.408 119 HD21 ASN 14 HD21 ASN 14 -0.074 -2.359 -4.787 120 HD22 ASN 14 HD22 ASN 14 -0.683 -3.406 -6.018 121 H ARG 15 HN ARG 15 -1.975 0.778 -2.225 122 HA ARG 15 HA ARG 15 -1.245 0.968 0.479 123 HB2 ARG 15 HB1 ARG 15 -2.713 2.928 0.552 124 HB3 ARG 15 HB2 ARG 15 -1.718 2.932 -0.897 125 HG2 ARG 15 HG2 ARG 15 -3.612 2.101 -2.200 126 HG3 ARG 15 HG1 ARG 15 -4.609 2.107 -0.744 127 HD2 ARG 15 HD1 ARG 15 -3.303 4.511 -2.013 128 HD3 ARG 15 HD2 ARG 15 -5.015 4.095 -2.099 129 HE ARG 15 HE ARG 15 -4.383 4.241 0.587 130 HH11 ARG 15 HH11 ARG 15 -4.368 6.381 -2.163 131 HH12 ARG 15 HH12 ARG 15 -4.666 7.803 -1.220 132 HH21 ARG 15 HH21 ARG 15 -4.898 7.648 1.052 133 HH22 ARG 15 HH22 ARG 15 -4.776 6.108 1.835 134 H HIS 16 HN HIS 16 -3.238 1.685 2.047 135 HA HIS 16 HA HIS 16 -5.199 -0.507 2.002 136 HB2 HIS 16 HB1 HIS 16 -3.632 0.442 4.410 137 HB3 HIS 16 HB2 HIS 16 -4.943 -0.733 4.454 138 HD1 HIS 16 HD1 HIS 16 -1.504 -0.337 2.893 139 HD2 HIS 16 HD2 HIS 16 -4.138 -3.306 4.122 140 HE1 HIS 16 HE1 HIS 16 -0.248 -2.500 2.631 141 HE2 HIS 16 HE2 HIS 16 -1.862 -4.284 3.380 142 H SER 17 HN SER 17 -7.164 -0.090 3.157 143 HA SER 17 HA SER 17 -8.006 2.650 2.923 144 HB2 SER 17 HB1 SER 17 -9.513 0.841 2.254 145 HB3 SER 17 HB2 SER 17 -9.501 0.204 3.898 146 HG SER 17 HG SER 17 -11.339 1.513 3.474 147 H THR 18 HN THR 18 -7.621 4.094 4.457 148 HA THR 18 HA THR 18 -7.850 3.248 7.272 149 HB THR 18 HB THR 18 -5.947 5.335 6.189 150 HG1 THR 18 HG1 THR 18 -5.284 2.837 7.372 151 HG21 THR 18 HG21 THR 18 -6.291 4.216 8.975 152 HG22 THR 18 HG22 THR 18 -6.727 5.842 8.449 153 HG23 THR 18 HG23 THR 18 -5.034 5.347 8.470 154 H ALA 19 HN ALA 19 -9.694 4.078 8.013 155 HA ALA 19 HA ALA 19 -11.353 5.543 8.536 156 HB1 ALA 19 HB1 ALA 19 -9.491 6.798 9.518 157 HB2 ALA 19 HB2 ALA 19 -10.737 7.872 8.880 158 HB3 ALA 19 HB3 ALA 19 -9.241 7.625 7.980 159 H ILE 20 HN ILE 20 -12.263 7.883 7.625 160 HA ILE 20 HA ILE 20 -12.500 7.531 4.708 161 HB ILE 20 HB ILE 20 -14.712 8.359 6.593 162 HG12 ILE 20 HG12 ILE 20 -14.384 5.798 5.012 163 HG13 ILE 20 HG11 ILE 20 -14.094 5.952 6.742 164 HG21 ILE 20 HG21 ILE 20 -16.148 8.206 4.609 165 HG22 ILE 20 HG22 ILE 20 -14.731 7.862 3.618 166 HG23 ILE 20 HG23 ILE 20 -14.891 9.427 4.415 167 HD11 ILE 20 HD11 ILE 20 -16.263 4.969 6.297 168 HD12 ILE 20 HD12 ILE 20 -16.725 6.383 5.350 169 HD13 ILE 20 HD13 ILE 20 -16.436 6.539 7.083 170 H GLY 21 HN GLY 21 -11.834 9.245 3.607 171 HA2 GLY 21 HA2 GLY 21 -12.395 11.927 4.627 172 HA3 GLY 21 HA1 GLY 21 -10.710 11.512 4.357 173 H ARG 22 HN ARG 22 -11.685 13.628 3.021 174 HA ARG 22 HA ARG 22 -12.488 12.733 0.361 175 HB2 ARG 22 HB1 ARG 22 -12.160 15.522 1.481 176 HB3 ARG 22 HB2 ARG 22 -12.770 15.137 -0.122 177 HG2 ARG 22 HG1 ARG 22 -14.670 13.974 0.878 178 HG3 ARG 22 HG2 ARG 22 -14.056 14.357 2.487 179 HD2 ARG 22 HD2 ARG 22 -15.819 15.907 1.830 180 HD3 ARG 22 HD1 ARG 22 -14.275 16.740 2.012 181 HE ARG 22 HE ARG 22 -14.566 16.001 -0.669 182 HH11 ARG 22 HH11 ARG 22 -16.013 18.154 1.657 183 HH12 ARG 22 HH12 ARG 22 -16.503 19.315 0.470 184 HH21 ARG 22 HH21 ARG 22 -15.208 17.526 -2.239 185 HH22 ARG 22 HH22 ARG 22 -16.046 18.958 -1.745 Start of MODEL 6 1 H1 ACE 0 HA1 ACE 0 4.384 1.430 13.575 2 H2 ACE 0 HA2 ACE 0 4.785 0.027 12.586 3 H3 ACE 0 HA3 ACE 0 3.227 0.074 13.410 4 H MET 1 HN MET 1 5.048 2.374 11.392 5 HA MET 1 HA MET 1 2.579 2.992 9.960 6 HB2 MET 1 HB2 MET 1 5.301 4.291 9.744 7 HB3 MET 1 HB1 MET 1 3.808 4.882 9.030 8 HG2 MET 1 HG2 MET 1 4.394 4.656 11.970 9 HG3 MET 1 HG1 MET 1 4.398 6.138 11.015 10 HE1 MET 1 HE1 MET 1 2.732 5.790 13.718 11 HE2 MET 1 HE2 MET 1 1.211 6.554 13.259 12 HE3 MET 1 HE3 MET 1 2.744 7.270 12.758 13 H ASN 2 HN ASN 2 2.174 1.533 8.367 14 HA ASN 2 HA ASN 2 4.402 0.596 6.732 15 HB2 ASN 2 HB1 ASN 2 3.014 -1.211 7.276 16 HB3 ASN 2 HB2 ASN 2 1.541 -0.287 6.994 17 HD21 ASN 2 HD21 ASN 2 4.205 -0.113 4.748 18 HD22 ASN 2 HD22 ASN 2 3.455 -1.012 3.477 19 H TRP 3 HN TRP 3 4.948 1.606 5.003 20 HA TRP 3 HA TRP 3 3.127 2.379 2.988 21 HB2 TRP 3 HB1 TRP 3 3.752 4.815 2.996 22 HB3 TRP 3 HB2 TRP 3 2.650 4.308 4.268 23 HD1 TRP 3 HD1 TRP 3 3.807 4.037 6.772 24 HE1 TRP 3 HE1 TRP 3 5.667 5.454 7.845 25 HE3 TRP 3 HE3 TRP 3 5.800 5.989 2.546 26 HZ2 TRP 3 HZ2 TRP 3 7.722 7.190 6.980 27 HZ3 TRP 3 HZ3 TRP 3 7.724 7.528 2.726 28 HH2 TRP 3 HH2 TRP 3 8.668 8.109 4.904 29 H THR 4 HN THR 4 6.238 3.709 4.040 30 HA THR 4 HA THR 4 8.054 4.150 2.720 31 HB THR 4 HB THR 4 8.392 2.051 4.090 32 HG1 THR 4 HG1 THR 4 9.982 3.237 2.709 33 HG21 THR 4 HG21 THR 4 6.936 0.568 2.750 34 HG22 THR 4 HG22 THR 4 8.574 -0.067 2.910 35 HG23 THR 4 HG23 THR 4 8.069 0.699 1.404 36 H GLY 5 HN GLY 5 5.641 4.112 1.097 37 HA2 GLY 5 HA1 GLY 5 6.856 3.748 -1.481 38 HA3 GLY 5 HA2 GLY 5 5.608 2.561 -1.127 39 H LEU 6 HN LEU 6 5.452 5.866 0.029 40 HA LEU 6 HA LEU 6 3.178 6.317 -1.792 41 HB2 LEU 6 HB1 LEU 6 2.541 8.044 -0.021 42 HB3 LEU 6 HB2 LEU 6 2.291 6.347 0.335 43 HG LEU 6 HG LEU 6 4.512 6.408 1.560 44 HD11 LEU 6 HD11 LEU 6 5.424 8.437 0.606 45 HD12 LEU 6 HD12 LEU 6 5.262 8.605 2.355 46 HD13 LEU 6 HD13 LEU 6 4.095 9.378 1.281 47 HD21 LEU 6 HD21 LEU 6 2.287 8.135 2.616 48 HD22 LEU 6 HD22 LEU 6 3.553 7.361 3.573 49 HD23 LEU 6 HD23 LEU 6 2.368 6.376 2.711 50 H TYR 7 HN TYR 7 6.125 6.949 -2.078 51 HA TYR 7 HA TYR 7 5.799 9.779 -2.758 52 HB2 TYR 7 HB1 TYR 7 8.327 9.941 -2.369 53 HB3 TYR 7 HB2 TYR 7 7.293 9.835 -0.947 54 HD1 TYR 7 HD1 TYR 7 6.747 7.246 -0.368 55 HD2 TYR 7 HD2 TYR 7 10.285 8.698 -2.207 56 HE1 TYR 7 HE1 TYR 7 7.921 5.279 0.390 57 HE2 TYR 7 HE2 TYR 7 11.508 6.703 -1.431 58 HH TYR 7 HH TYR 7 9.931 3.960 -0.195 59 H THR 8 HN THR 8 7.360 6.726 -3.536 60 HA THR 8 HA THR 8 7.460 7.540 -6.344 61 HB THR 8 HB THR 8 9.719 6.575 -6.615 62 HG1 THR 8 HG1 THR 8 9.329 5.491 -4.340 63 HG21 THR 8 HG21 THR 8 9.482 8.993 -6.313 64 HG22 THR 8 HG22 THR 8 10.973 8.409 -5.576 65 HG23 THR 8 HG23 THR 8 9.580 8.790 -4.564 66 H LEU 9 HN LEU 9 6.163 5.527 -4.321 67 HA LEU 9 HA LEU 9 6.190 3.302 -6.213 68 HB2 LEU 9 HB2 LEU 9 6.596 2.975 -3.247 69 HB3 LEU 9 HB1 LEU 9 6.362 1.665 -4.387 70 HG LEU 9 HG LEU 9 8.679 3.595 -4.498 71 HD11 LEU 9 HD21 LEU 9 10.015 1.780 -3.563 72 HD12 LEU 9 HD22 LEU 9 8.553 0.815 -3.351 73 HD13 LEU 9 HD23 LEU 9 8.764 2.311 -2.439 74 HD21 LEU 9 HD11 LEU 9 8.158 0.973 -5.889 75 HD22 LEU 9 HD12 LEU 9 9.656 1.899 -5.979 76 HD23 LEU 9 HD13 LEU 9 8.163 2.572 -6.633 77 H LEU 10 HN LEU 10 4.384 5.516 -5.032 78 HA LEU 10 HA LEU 10 2.269 4.666 -3.597 79 HB2 LEU 10 HB1 LEU 10 2.171 6.324 -6.116 80 HB3 LEU 10 HB2 LEU 10 0.851 6.183 -4.971 81 HG LEU 10 HG LEU 10 2.423 7.128 -3.223 82 HD11 LEU 10 HD21 LEU 10 4.142 7.329 -5.642 83 HD12 LEU 10 HD22 LEU 10 4.577 6.957 -3.968 84 HD13 LEU 10 HD23 LEU 10 4.210 8.617 -4.440 85 HD21 LEU 10 HD11 LEU 10 2.097 9.432 -3.970 86 HD22 LEU 10 HD12 LEU 10 0.658 8.452 -4.251 87 HD23 LEU 10 HD13 LEU 10 1.729 8.854 -5.595 88 H SER 11 HN SER 11 2.032 4.621 -7.148 89 HA SER 11 HA SER 11 -0.069 2.713 -7.143 90 HB2 SER 11 HB2 SER 11 0.209 4.314 -8.981 91 HB3 SER 11 HB1 SER 11 1.756 3.579 -9.402 92 HG SER 11 HG SER 11 -0.617 2.056 -9.325 93 H ARG 12 HN ARG 12 3.195 2.396 -6.604 94 HA ARG 12 HA ARG 12 3.347 -0.337 -7.644 95 HB2 ARG 12 HB1 ARG 12 5.496 1.442 -6.475 96 HB3 ARG 12 HB2 ARG 12 5.759 -0.159 -7.156 97 HG2 ARG 12 HG2 ARG 12 5.119 0.614 -9.344 98 HG3 ARG 12 HG1 ARG 12 4.678 2.194 -8.694 99 HD2 ARG 12 HD1 ARG 12 6.850 2.318 -9.753 100 HD3 ARG 12 HD2 ARG 12 7.015 2.545 -8.011 101 HE ARG 12 HE ARG 12 7.404 -0.146 -8.467 102 HH11 ARG 12 HH11 ARG 12 10.478 2.143 -9.630 103 HH12 ARG 12 HH12 ARG 12 8.901 2.840 -9.461 104 HH21 ARG 12 HH21 ARG 12 9.477 -1.071 -8.685 105 HH22 ARG 12 HH22 ARG 12 10.805 -0.080 -9.189 106 H VAL 13 HN VAL 13 2.081 0.926 -5.071 107 HA VAL 13 HA VAL 13 2.802 -1.294 -3.334 108 HB VAL 13 HB VAL 13 2.949 1.605 -2.496 109 HG11 VAL 13 HG11 VAL 13 3.396 0.808 -0.243 110 HG12 VAL 13 HG12 VAL 13 3.138 -0.857 -0.771 111 HG13 VAL 13 HG13 VAL 13 1.800 0.293 -0.792 112 HG21 VAL 13 HG21 VAL 13 5.250 1.055 -1.882 113 HG22 VAL 13 HG22 VAL 13 4.955 0.757 -3.595 114 HG23 VAL 13 HG23 VAL 13 5.013 -0.594 -2.462 115 H ASN 14 HN ASN 14 0.826 -2.217 -3.323 116 HA ASN 14 HA ASN 14 -1.648 -1.080 -3.551 117 HB2 ASN 14 HB2 ASN 14 -2.506 -3.058 -2.251 118 HB3 ASN 14 HB1 ASN 14 -1.439 -3.464 -3.591 119 HD21 ASN 14 HD21 ASN 14 0.660 -4.185 -3.154 120 HD22 ASN 14 HD22 ASN 14 1.096 -4.816 -1.605 121 H ARG 15 HN ARG 15 -2.124 0.766 -2.501 122 HA ARG 15 HA ARG 15 -1.403 1.434 0.112 123 HB2 ARG 15 HB2 ARG 15 -3.141 3.180 -0.053 124 HB3 ARG 15 HB1 ARG 15 -2.119 3.116 -1.481 125 HG2 ARG 15 HG2 ARG 15 -3.866 1.845 -2.653 126 HG3 ARG 15 HG1 ARG 15 -4.896 1.980 -1.225 127 HD2 ARG 15 HD1 ARG 15 -5.496 3.661 -2.873 128 HD3 ARG 15 HD2 ARG 15 -4.843 4.419 -1.420 129 HE ARG 15 HE ARG 15 -2.712 4.099 -3.146 130 HH11 ARG 15 HH11 ARG 15 -5.768 5.775 -3.153 131 HH12 ARG 15 HH12 ARG 15 -5.212 7.049 -4.187 132 HH21 ARG 15 HH21 ARG 15 -1.973 5.771 -4.507 133 HH22 ARG 15 HH22 ARG 15 -3.056 7.046 -4.956 134 H HIS 16 HN HIS 16 -4.167 -0.322 -1.139 135 HA HIS 16 HA HIS 16 -5.341 -0.488 1.536 136 HB2 HIS 16 HB1 HIS 16 -7.260 -1.566 0.348 137 HB3 HIS 16 HB2 HIS 16 -6.916 0.073 -0.194 138 HD1 HIS 16 HD1 HIS 16 -6.143 0.387 -2.609 139 HD2 HIS 16 HD2 HIS 16 -6.697 -3.591 -1.543 140 HE1 HIS 16 HE1 HIS 16 -6.060 -0.905 -4.765 141 HE2 HIS 16 HE2 HIS 16 -6.397 -3.311 -4.097 142 H SER 17 HN SER 17 -6.432 -2.761 1.894 143 HA SER 17 HA SER 17 -6.126 -4.937 2.466 144 HB2 SER 17 HB1 SER 17 -4.468 -4.988 -0.068 145 HB3 SER 17 HB2 SER 17 -5.010 -6.414 0.818 146 HG SER 17 HG SER 17 -6.323 -5.581 -1.052 147 H THR 18 HN THR 18 -5.031 -4.911 4.347 148 HA THR 18 HA THR 18 -2.317 -4.182 4.625 149 HB THR 18 HB THR 18 -2.486 -5.178 6.897 150 HG1 THR 18 HG1 THR 18 -4.552 -6.420 5.707 151 HG21 THR 18 HG21 THR 18 -3.189 -2.863 6.517 152 HG22 THR 18 HG22 THR 18 -4.209 -3.638 7.731 153 HG23 THR 18 HG23 THR 18 -4.807 -3.418 6.087 154 H ALA 19 HN ALA 19 -3.936 -7.334 4.527 155 HA ALA 19 HA ALA 19 -3.173 -9.441 4.146 156 HB1 ALA 19 HB1 ALA 19 -1.356 -9.709 2.545 157 HB2 ALA 19 HB2 ALA 19 -0.926 -8.009 2.732 158 HB3 ALA 19 HB3 ALA 19 -2.476 -8.452 2.018 159 H ILE 20 HN ILE 20 -2.181 -7.817 6.499 160 HA ILE 20 HA ILE 20 0.415 -8.999 7.053 161 HB ILE 20 HB ILE 20 -1.325 -7.279 8.826 162 HG12 ILE 20 HG12 ILE 20 1.086 -6.514 7.164 163 HG13 ILE 20 HG11 ILE 20 -0.584 -6.160 6.729 164 HG21 ILE 20 HG21 ILE 20 0.245 -8.629 10.097 165 HG22 ILE 20 HG22 ILE 20 0.733 -6.935 10.121 166 HG23 ILE 20 HG23 ILE 20 1.572 -8.079 9.074 167 HD11 ILE 20 HD11 ILE 20 0.501 -4.221 7.692 168 HD12 ILE 20 HD12 ILE 20 0.863 -5.132 9.158 169 HD13 ILE 20 HD13 ILE 20 -0.811 -4.782 8.728 170 H GLY 21 HN GLY 21 0.533 -11.021 7.765 171 HA2 GLY 21 HA1 GLY 21 -1.065 -11.864 10.020 172 HA3 GLY 21 HA2 GLY 21 -1.423 -12.725 8.531 173 H ARG 22 HN ARG 22 0.932 -12.168 11.037 174 HA ARG 22 HA ARG 22 2.982 -13.805 9.923 175 HB2 ARG 22 HB1 ARG 22 3.439 -12.063 11.606 176 HB3 ARG 22 HB2 ARG 22 2.522 -12.977 12.796 177 HG2 ARG 22 HG1 ARG 22 4.134 -14.808 12.631 178 HG3 ARG 22 HG2 ARG 22 5.055 -13.885 11.441 179 HD2 ARG 22 HD2 ARG 22 6.054 -13.687 13.651 180 HD3 ARG 22 HD1 ARG 22 5.441 -12.131 13.096 181 HE ARG 22 HE ARG 22 3.433 -13.334 14.603 182 HH11 ARG 22 HH11 ARG 22 6.652 -12.080 15.063 183 HH12 ARG 22 HH12 ARG 22 6.383 -11.638 16.715 184 HH21 ARG 22 HH21 ARG 22 4.347 -12.022 17.690 185 HH22 ARG 22 HH22 ARG 22 3.070 -12.756 16.778 Start of MODEL 7 1 H1 ACE 0 HA1 ACE 0 7.736 -2.134 11.583 2 H2 ACE 0 HA2 ACE 0 8.857 -2.644 10.321 3 H3 ACE 0 HA3 ACE 0 7.356 -3.540 10.542 4 H MET 1 HN MET 1 8.724 -0.455 9.540 5 HA MET 1 HA MET 1 6.182 0.361 8.376 6 HB2 MET 1 HB2 MET 1 8.860 1.743 8.588 7 HB3 MET 1 HB1 MET 1 7.477 2.433 7.751 8 HG2 MET 1 HG2 MET 1 7.583 3.395 9.918 9 HG3 MET 1 HG1 MET 1 6.199 2.303 9.875 10 HE1 MET 1 HE1 MET 1 7.501 3.468 12.565 11 HE2 MET 1 HE2 MET 1 7.471 2.027 13.582 12 HE3 MET 1 HE3 MET 1 6.097 2.401 12.541 13 H ASN 2 HN ASN 2 5.706 -0.593 6.493 14 HA ASN 2 HA ASN 2 7.843 -0.803 4.475 15 HB2 ASN 2 HB1 ASN 2 6.611 -2.923 5.386 16 HB3 ASN 2 HB2 ASN 2 5.307 -2.399 4.326 17 HD21 ASN 2 HD21 ASN 2 7.932 -2.609 1.563 18 HD22 ASN 2 HD22 ASN 2 7.315 -1.245 2.422 19 H TRP 3 HN TRP 3 5.904 1.435 5.162 20 HA TRP 3 HA TRP 3 4.117 1.613 2.936 21 HB2 TRP 3 HB1 TRP 3 3.773 3.928 3.625 22 HB3 TRP 3 HB2 TRP 3 3.629 2.828 4.995 23 HD1 TRP 3 HD1 TRP 3 5.435 3.023 6.890 24 HE1 TRP 3 HE1 TRP 3 7.131 4.861 7.505 25 HE3 TRP 3 HE3 TRP 3 5.423 5.596 2.513 26 HZ2 TRP 3 HZ2 TRP 3 8.295 7.108 6.256 27 HZ3 TRP 3 HZ3 TRP 3 6.861 7.569 2.283 28 HH2 TRP 3 HH2 TRP 3 8.279 8.309 4.124 29 H THR 4 HN THR 4 7.408 1.903 3.225 30 HA THR 4 HA THR 4 8.124 4.094 1.748 31 HB THR 4 HB THR 4 9.412 1.355 1.606 32 HG1 THR 4 HG1 THR 4 9.546 3.487 3.442 33 HG21 THR 4 HG21 THR 4 11.432 2.522 0.943 34 HG22 THR 4 HG22 THR 4 10.602 4.074 1.043 35 HG23 THR 4 HG23 THR 4 10.135 2.902 -0.190 36 H GLY 5 HN GLY 5 6.451 4.396 0.194 37 HA2 GLY 5 HA1 GLY 5 6.927 3.923 -2.400 38 HA3 GLY 5 HA2 GLY 5 6.112 2.442 -1.916 39 H LEU 6 HN LEU 6 5.225 5.423 -0.365 40 HA LEU 6 HA LEU 6 2.712 5.461 -1.908 41 HB2 LEU 6 HB2 LEU 6 1.795 6.644 0.133 42 HB3 LEU 6 HB1 LEU 6 2.166 4.943 0.325 43 HG LEU 6 HG LEU 6 4.354 5.643 1.363 44 HD11 LEU 6 HD11 LEU 6 3.029 8.346 1.410 45 HD12 LEU 6 HD12 LEU 6 4.496 7.912 0.531 46 HD13 LEU 6 HD13 LEU 6 4.491 7.904 2.296 47 HD21 LEU 6 HD21 LEU 6 1.882 6.572 2.802 48 HD22 LEU 6 HD22 LEU 6 3.415 6.081 3.534 49 HD23 LEU 6 HD23 LEU 6 2.418 4.895 2.682 50 H TYR 7 HN TYR 7 5.435 6.896 -2.116 51 HA TYR 7 HA TYR 7 4.317 9.556 -2.537 52 HB2 TYR 7 HB2 TYR 7 6.509 10.494 -1.685 53 HB3 TYR 7 HB1 TYR 7 5.449 9.777 -0.472 54 HD1 TYR 7 HD1 TYR 7 5.859 7.094 -0.291 55 HD2 TYR 7 HD2 TYR 7 8.756 10.009 -1.395 56 HE1 TYR 7 HE1 TYR 7 7.615 5.571 0.344 57 HE2 TYR 7 HE2 TYR 7 10.557 8.472 -0.721 58 HH TYR 7 HH TYR 7 10.856 6.522 0.757 59 H THR 8 HN THR 8 7.236 7.569 -3.117 60 HA THR 8 HA THR 8 7.571 8.971 -5.673 61 HB THR 8 HB THR 8 9.891 7.987 -5.650 62 HG1 THR 8 HG1 THR 8 9.128 6.423 -3.890 63 HG21 THR 8 HG21 THR 8 9.083 9.833 -3.401 64 HG22 THR 8 HG22 THR 8 9.550 10.299 -5.036 65 HG23 THR 8 HG23 THR 8 10.741 9.584 -3.949 66 H LEU 9 HN LEU 9 6.347 6.152 -4.519 67 HA LEU 9 HA LEU 9 6.869 4.783 -7.063 68 HB2 LEU 9 HB1 LEU 9 6.822 3.668 -4.290 69 HB3 LEU 9 HB2 LEU 9 6.420 2.650 -5.656 70 HG LEU 9 HG LEU 9 8.717 2.286 -5.090 71 HD11 LEU 9 HD11 LEU 9 9.830 2.862 -7.181 72 HD12 LEU 9 HD12 LEU 9 8.542 4.007 -7.557 73 HD13 LEU 9 HD13 LEU 9 8.189 2.281 -7.467 74 HD21 LEU 9 HD21 LEU 9 10.372 3.991 -4.954 75 HD22 LEU 9 HD22 LEU 9 9.027 4.465 -3.915 76 HD23 LEU 9 HD23 LEU 9 9.230 5.221 -5.495 77 H LEU 10 HN LEU 10 4.713 4.958 -4.335 78 HA LEU 10 HA LEU 10 2.462 4.908 -4.104 79 HB2 LEU 10 HB2 LEU 10 2.191 5.308 -7.060 80 HB3 LEU 10 HB1 LEU 10 1.131 5.864 -5.775 81 HG LEU 10 HG LEU 10 3.828 6.952 -6.556 82 HD11 LEU 10 HD11 LEU 10 1.103 8.218 -6.310 83 HD12 LEU 10 HD12 LEU 10 1.921 7.790 -7.813 84 HD13 LEU 10 HD13 LEU 10 2.588 9.049 -6.773 85 HD21 LEU 10 HD21 LEU 10 3.575 8.510 -4.631 86 HD22 LEU 10 HD22 LEU 10 3.893 6.837 -4.164 87 HD23 LEU 10 HD23 LEU 10 2.258 7.494 -4.044 88 H SER 11 HN SER 11 2.842 3.456 -7.345 89 HA SER 11 HA SER 11 0.944 1.445 -6.944 90 HB2 SER 11 HB2 SER 11 1.958 0.346 -8.912 91 HB3 SER 11 HB1 SER 11 1.734 2.076 -9.174 92 HG SER 11 HG SER 11 4.035 2.163 -8.353 93 H ARG 12 HN ARG 12 3.968 1.797 -5.544 94 HA ARG 12 HA ARG 12 4.603 -1.002 -5.277 95 HB2 ARG 12 HB1 ARG 12 6.344 0.770 -5.405 96 HB3 ARG 12 HB2 ARG 12 5.784 1.394 -3.862 97 HG2 ARG 12 HG1 ARG 12 6.407 -0.710 -2.783 98 HG3 ARG 12 HG2 ARG 12 6.978 -1.330 -4.335 99 HD2 ARG 12 HD2 ARG 12 8.634 0.455 -4.453 100 HD3 ARG 12 HD1 ARG 12 8.048 1.117 -2.927 101 HE ARG 12 HE ARG 12 8.758 -1.537 -2.473 102 HH11 ARG 12 HH11 ARG 12 10.289 1.460 -3.374 103 HH12 ARG 12 HH12 ARG 12 11.811 1.048 -2.657 104 HH21 ARG 12 HH21 ARG 12 12.077 -0.969 -1.606 105 HH22 ARG 12 HH22 ARG 12 10.758 -2.088 -1.525 106 H VAL 13 HN VAL 13 2.275 0.798 -3.984 107 HA VAL 13 HA VAL 13 2.066 -0.877 -1.615 108 HB VAL 13 HB VAL 13 1.854 2.135 -1.498 109 HG11 VAL 13 HG11 VAL 13 1.400 0.058 0.634 110 HG12 VAL 13 HG12 VAL 13 0.173 1.079 -0.114 111 HG13 VAL 13 HG13 VAL 13 1.427 1.802 0.894 112 HG21 VAL 13 HG21 VAL 13 3.734 1.985 0.073 113 HG22 VAL 13 HG22 VAL 13 4.165 1.379 -1.526 114 HG23 VAL 13 HG23 VAL 13 3.827 0.247 -0.216 115 H ASN 14 HN ASN 14 0.261 -1.914 -2.276 116 HA ASN 14 HA ASN 14 -1.845 -0.911 -3.766 117 HB2 ASN 14 HB2 ASN 14 -2.003 -3.025 -1.607 118 HB3 ASN 14 HB1 ASN 14 -3.158 -2.791 -2.916 119 HD21 ASN 14 HD21 ASN 14 0.381 -4.680 -3.552 120 HD22 ASN 14 HD22 ASN 14 0.071 -3.812 -2.091 121 H ARG 15 HN ARG 15 -2.550 1.102 -3.164 122 HA ARG 15 HA ARG 15 -3.112 1.925 -0.541 123 HB2 ARG 15 HB2 ARG 15 -2.782 3.493 -2.402 124 HB3 ARG 15 HB1 ARG 15 -4.280 2.942 -3.139 125 HG2 ARG 15 HG1 ARG 15 -5.546 3.793 -1.245 126 HG3 ARG 15 HG2 ARG 15 -4.049 4.311 -0.466 127 HD2 ARG 15 HD2 ARG 15 -5.103 5.314 -3.107 128 HD3 ARG 15 HD1 ARG 15 -5.177 6.177 -1.572 129 HE ARG 15 HE ARG 15 -2.507 5.482 -2.166 130 HH11 ARG 15 HH11 ARG 15 -5.034 7.674 -3.139 131 HH12 ARG 15 HH12 ARG 15 -3.938 8.899 -3.684 132 HH21 ARG 15 HH21 ARG 15 -1.056 7.090 -2.881 133 HH22 ARG 15 HH22 ARG 15 -1.677 8.567 -3.538 134 H HIS 16 HN HIS 16 -4.705 1.397 0.793 135 HA HIS 16 HA HIS 16 -6.890 -0.247 -0.118 136 HB2 HIS 16 HB1 HIS 16 -6.281 0.877 2.624 137 HB3 HIS 16 HB2 HIS 16 -7.526 -0.315 2.269 138 HD1 HIS 16 HD1 HIS 16 -3.914 0.042 2.915 139 HD2 HIS 16 HD2 HIS 16 -6.513 -2.893 1.538 140 HE1 HIS 16 HE1 HIS 16 -2.625 -2.114 3.050 141 HE2 HIS 16 HE2 HIS 16 -4.217 -3.877 2.212 142 H SER 17 HN SER 17 -9.053 0.262 -0.150 143 HA SER 17 HA SER 17 -10.851 1.580 -0.607 144 HB2 SER 17 HB2 SER 17 -11.458 3.174 1.134 145 HB3 SER 17 HB1 SER 17 -10.787 1.718 1.868 146 HG SER 17 HG SER 17 -9.988 4.194 2.215 147 H THR 18 HN THR 18 -11.346 4.291 -0.382 148 HA THR 18 HA THR 18 -9.538 5.356 -2.439 149 HB THR 18 HB THR 18 -11.854 5.250 -3.154 150 HG1 THR 18 HG1 THR 18 -10.541 7.123 -3.721 151 HG21 THR 18 HG21 THR 18 -13.605 6.542 -2.026 152 HG22 THR 18 HG22 THR 18 -12.458 7.000 -0.768 153 HG23 THR 18 HG23 THR 18 -12.931 5.312 -0.957 154 H ALA 19 HN ALA 19 -10.747 5.893 0.766 155 HA ALA 19 HA ALA 19 -9.271 8.441 0.894 156 HB1 ALA 19 HB1 ALA 19 -11.673 8.698 1.289 157 HB2 ALA 19 HB2 ALA 19 -10.734 9.085 2.731 158 HB3 ALA 19 HB3 ALA 19 -11.577 7.540 2.617 159 H ILE 20 HN ILE 20 -8.687 8.890 3.344 160 HA ILE 20 HA ILE 20 -7.034 6.625 4.162 161 HB ILE 20 HB ILE 20 -5.904 8.768 3.912 162 HG12 ILE 20 HG11 ILE 20 -6.128 8.015 6.836 163 HG13 ILE 20 HG12 ILE 20 -5.147 7.155 5.653 164 HG21 ILE 20 HG21 ILE 20 -6.408 10.653 5.389 165 HG22 ILE 20 HG22 ILE 20 -7.765 9.756 6.069 166 HG23 ILE 20 HG23 ILE 20 -7.789 10.239 4.374 167 HD11 ILE 20 HD11 ILE 20 -3.807 9.164 5.305 168 HD12 ILE 20 HD12 ILE 20 -3.791 8.648 6.992 169 HD13 ILE 20 HD13 ILE 20 -4.786 10.019 6.497 170 H GLY 21 HN GLY 21 -7.176 5.621 6.126 171 HA2 GLY 21 HA1 GLY 21 -9.680 5.970 7.555 172 HA3 GLY 21 HA2 GLY 21 -8.503 4.690 7.806 173 H ARG 22 HN ARG 22 -6.383 5.458 8.790 174 HA ARG 22 HA ARG 22 -6.690 7.751 10.563 175 HB2 ARG 22 HB2 ARG 22 -5.896 6.296 12.501 176 HB3 ARG 22 HB1 ARG 22 -7.570 6.107 11.999 177 HG2 ARG 22 HG2 ARG 22 -6.962 4.096 10.742 178 HG3 ARG 22 HG1 ARG 22 -5.287 4.282 11.268 179 HD2 ARG 22 HD2 ARG 22 -6.454 2.641 12.638 180 HD3 ARG 22 HD1 ARG 22 -5.987 4.045 13.595 181 HE ARG 22 HE ARG 22 -8.592 4.448 12.670 182 HH11 ARG 22 HH11 ARG 22 -8.213 2.076 15.875 183 HH12 ARG 22 HH12 ARG 22 -6.853 2.344 14.837 184 HH21 ARG 22 HH21 ARG 22 -10.222 3.075 15.418 185 HH22 ARG 22 HH22 ARG 22 -10.388 4.101 14.032 Start of MODEL 8 1 H1 ACE 0 HA1 ACE 0 1.467 1.074 10.495 2 H2 ACE 0 HA2 ACE 0 0.423 1.125 9.077 3 H3 ACE 0 HA3 ACE 0 0.274 2.392 10.293 4 H MET 1 HN MET 1 3.449 1.328 9.703 5 HA MET 1 HA MET 1 4.027 3.850 8.338 6 HB2 MET 1 HB1 MET 1 5.725 1.892 9.865 7 HB3 MET 1 HB2 MET 1 6.446 3.131 8.848 8 HG2 MET 1 HG1 MET 1 6.394 3.872 11.133 9 HG3 MET 1 HG2 MET 1 5.303 4.857 10.160 10 HE1 MET 1 HE1 MET 1 4.182 5.773 12.399 11 HE2 MET 1 HE2 MET 1 5.268 4.770 13.359 12 HE3 MET 1 HE3 MET 1 3.531 4.727 13.661 13 H ASN 2 HN ASN 2 2.894 1.369 7.055 14 HA ASN 2 HA ASN 2 4.943 0.268 5.409 15 HB2 ASN 2 HB1 ASN 2 2.753 -0.860 5.930 16 HB3 ASN 2 HB2 ASN 2 1.972 0.288 4.845 17 HD21 ASN 2 HD21 ASN 2 2.627 0.281 2.601 18 HD22 ASN 2 HD22 ASN 2 3.202 -1.182 1.885 19 H TRP 3 HN TRP 3 3.683 3.311 5.453 20 HA TRP 3 HA TRP 3 2.997 4.028 2.913 21 HB2 TRP 3 HB2 TRP 3 4.000 6.235 3.342 22 HB3 TRP 3 HB1 TRP 3 3.042 5.660 4.710 23 HD1 TRP 3 HD1 TRP 3 4.329 5.135 6.946 24 HE1 TRP 3 HE1 TRP 3 6.687 5.732 7.793 25 HE3 TRP 3 HE3 TRP 3 6.425 6.444 2.517 26 HZ2 TRP 3 HZ2 TRP 3 9.121 6.643 6.684 27 HZ3 TRP 3 HZ3 TRP 3 8.780 7.161 2.473 28 HH2 TRP 3 HH2 TRP 3 10.103 7.253 4.522 29 H THR 4 HN THR 4 6.085 3.014 4.078 30 HA THR 4 HA THR 4 7.992 4.011 2.548 31 HB THR 4 HB THR 4 7.613 1.018 2.735 32 HG1 THR 4 HG1 THR 4 8.702 2.891 4.586 33 HG21 THR 4 HG21 THR 4 9.407 1.699 1.222 34 HG22 THR 4 HG22 THR 4 10.066 0.960 2.683 35 HG23 THR 4 HG23 THR 4 10.101 2.712 2.488 36 H GLY 5 HN GLY 5 7.206 4.893 0.642 37 HA2 GLY 5 HA1 GLY 5 7.667 4.010 -1.759 38 HA3 GLY 5 HA2 GLY 5 6.233 3.048 -1.414 39 H LEU 6 HN LEU 6 5.847 5.875 0.221 40 HA LEU 6 HA LEU 6 3.859 6.815 -1.609 41 HB2 LEU 6 HB1 LEU 6 3.112 8.134 0.091 42 HB3 LEU 6 HB2 LEU 6 3.888 6.839 0.970 43 HG LEU 6 HG LEU 6 4.716 9.704 0.713 44 HD11 LEU 6 HD21 LEU 6 4.842 7.848 3.072 45 HD12 LEU 6 HD22 LEU 6 3.388 8.751 2.640 46 HD13 LEU 6 HD23 LEU 6 4.869 9.612 3.066 47 HD21 LEU 6 HD11 LEU 6 6.552 7.378 0.946 48 HD22 LEU 6 HD12 LEU 6 6.874 8.804 1.933 49 HD23 LEU 6 HD13 LEU 6 6.802 8.946 0.175 50 H TYR 7 HN TYR 7 6.836 6.987 -2.223 51 HA TYR 7 HA TYR 7 6.802 9.776 -3.095 52 HB2 TYR 7 HB1 TYR 7 9.331 9.711 -2.859 53 HB3 TYR 7 HB2 TYR 7 8.400 9.761 -1.367 54 HD1 TYR 7 HD1 TYR 7 7.676 7.230 -0.619 55 HD2 TYR 7 HD2 TYR 7 11.185 8.330 -2.759 56 HE1 TYR 7 HE1 TYR 7 8.761 5.221 0.155 57 HE2 TYR 7 HE2 TYR 7 12.307 6.285 -1.965 58 HH TYR 7 HH TYR 7 10.622 3.731 -0.487 59 H THR 8 HN THR 8 7.743 6.472 -3.788 60 HA THR 8 HA THR 8 7.871 7.156 -6.627 61 HB THR 8 HB THR 8 9.912 5.861 -6.988 62 HG1 THR 8 HG1 THR 8 9.418 4.802 -4.709 63 HG21 THR 8 HG21 THR 8 10.141 8.266 -6.610 64 HG22 THR 8 HG22 THR 8 11.526 7.394 -5.955 65 HG23 THR 8 HG23 THR 8 10.268 7.989 -4.873 66 H LEU 9 HN LEU 9 6.389 5.426 -4.441 67 HA LEU 9 HA LEU 9 5.849 3.228 -6.281 68 HB2 LEU 9 HB1 LEU 9 6.560 2.805 -3.384 69 HB3 LEU 9 HB2 LEU 9 5.952 1.567 -4.463 70 HG LEU 9 HG LEU 9 8.549 3.048 -4.885 71 HD11 LEU 9 HD21 LEU 9 9.630 0.993 -4.122 72 HD12 LEU 9 HD22 LEU 9 8.052 0.316 -3.723 73 HD13 LEU 9 HD23 LEU 9 8.651 1.726 -2.851 74 HD21 LEU 9 HD11 LEU 9 7.400 0.583 -6.187 75 HD22 LEU 9 HD12 LEU 9 9.007 1.249 -6.482 76 HD23 LEU 9 HD13 LEU 9 7.573 2.171 -6.933 77 H LEU 10 HN LEU 10 4.562 5.688 -4.964 78 HA LEU 10 HA LEU 10 2.541 5.221 -3.253 79 HB2 LEU 10 HB1 LEU 10 2.382 6.808 -5.812 80 HB3 LEU 10 HB2 LEU 10 1.215 6.912 -4.509 81 HG LEU 10 HG LEU 10 3.112 7.647 -3.011 82 HD11 LEU 10 HD21 LEU 10 5.114 7.101 -3.960 83 HD12 LEU 10 HD22 LEU 10 4.963 8.774 -4.507 84 HD13 LEU 10 HD23 LEU 10 4.554 7.452 -5.600 85 HD21 LEU 10 HD11 LEU 10 3.087 9.946 -3.841 86 HD22 LEU 10 HD12 LEU 10 1.483 9.215 -3.910 87 HD23 LEU 10 HD13 LEU 10 2.440 9.380 -5.382 88 H SER 11 HN SER 11 1.982 5.003 -6.767 89 HA SER 11 HA SER 11 -0.385 3.413 -6.372 90 HB2 SER 11 HB1 SER 11 -0.221 5.038 -8.230 91 HB3 SER 11 HB2 SER 11 1.094 4.093 -8.929 92 HG SER 11 HG SER 11 -1.073 3.690 -9.792 93 H ARG 12 HN ARG 12 2.261 2.435 -5.482 94 HA ARG 12 HA ARG 12 2.178 -0.186 -6.779 95 HB2 ARG 12 HB2 ARG 12 4.692 1.362 -6.119 96 HB3 ARG 12 HB1 ARG 12 4.646 -0.290 -6.724 97 HG2 ARG 12 HG2 ARG 12 3.781 0.428 -8.827 98 HG3 ARG 12 HG1 ARG 12 3.539 2.069 -8.226 99 HD2 ARG 12 HD1 ARG 12 5.960 2.316 -7.936 100 HD3 ARG 12 HD2 ARG 12 6.196 0.678 -8.546 101 HE ARG 12 HE ARG 12 4.755 2.137 -10.452 102 HH11 ARG 12 HH11 ARG 12 8.725 2.662 -10.437 103 HH12 ARG 12 HH12 ARG 12 7.934 2.033 -9.030 104 HH21 ARG 12 HH21 ARG 12 5.788 2.964 -12.308 105 HH22 ARG 12 HH22 ARG 12 7.505 3.191 -12.301 106 H VAL 13 HN VAL 13 1.646 1.403 -4.075 107 HA VAL 13 HA VAL 13 3.144 -0.168 -2.183 108 HB VAL 13 HB VAL 13 0.782 1.624 -1.622 109 HG11 VAL 13 HG11 VAL 13 1.863 1.816 0.612 110 HG12 VAL 13 HG12 VAL 13 2.992 0.555 0.118 111 HG13 VAL 13 HG13 VAL 13 1.268 0.199 0.231 112 HG21 VAL 13 HG21 VAL 13 2.481 3.350 -1.065 113 HG22 VAL 13 HG22 VAL 13 2.417 2.943 -2.778 114 HG23 VAL 13 HG23 VAL 13 3.713 2.304 -1.768 115 H ASN 14 HN ASN 14 0.550 -0.781 -4.073 116 HA ASN 14 HA ASN 14 -1.135 -2.309 -4.094 117 HB2 ASN 14 HB1 ASN 14 0.658 -3.692 -2.088 118 HB3 ASN 14 HB2 ASN 14 -0.675 -4.450 -2.953 119 HD21 ASN 14 HD21 ASN 14 2.906 -3.826 -4.747 120 HD22 ASN 14 HD22 ASN 14 2.537 -3.159 -3.197 121 H ARG 15 HN ARG 15 -2.748 -1.003 -3.219 122 HA ARG 15 HA ARG 15 -3.188 -1.170 -0.328 123 HB2 ARG 15 HB1 ARG 15 -4.525 0.566 -2.412 124 HB3 ARG 15 HB2 ARG 15 -4.840 0.627 -0.683 125 HG2 ARG 15 HG2 ARG 15 -2.532 1.309 -0.280 126 HG3 ARG 15 HG1 ARG 15 -2.210 1.243 -2.014 127 HD2 ARG 15 HD2 ARG 15 -4.204 3.046 -0.648 128 HD3 ARG 15 HD1 ARG 15 -2.629 3.532 -1.274 129 HE ARG 15 HE ARG 15 -4.078 2.349 -3.353 130 HH11 ARG 15 HH11 ARG 15 -4.161 5.200 -1.351 131 HH12 ARG 15 HH12 ARG 15 -4.939 6.177 -2.551 132 HH21 ARG 15 HH21 ARG 15 -5.103 3.628 -4.939 133 HH22 ARG 15 HH22 ARG 15 -5.474 5.283 -4.590 134 H HIS 16 HN HIS 16 -5.193 -1.310 -3.279 135 HA HIS 16 HA HIS 16 -7.180 -2.895 -1.879 136 HB2 HIS 16 HB2 HIS 16 -8.467 -2.710 -3.985 137 HB3 HIS 16 HB1 HIS 16 -7.965 -1.140 -3.366 138 HD1 HIS 16 HD1 HIS 16 -6.391 0.250 -4.806 139 HD2 HIS 16 HD2 HIS 16 -7.153 -3.527 -6.365 140 HE1 HIS 16 HE1 HIS 16 -5.469 0.290 -7.146 141 HE2 HIS 16 HE2 HIS 16 -5.940 -2.007 -8.071 142 H SER 17 HN SER 17 -4.349 -3.772 -2.892 143 HA SER 17 HA SER 17 -4.686 -5.775 -4.818 144 HB2 SER 17 HB1 SER 17 -2.561 -6.698 -3.959 145 HB3 SER 17 HB2 SER 17 -2.477 -4.948 -4.161 146 HG SER 17 HG SER 17 -3.290 -5.213 -1.746 147 H THR 18 HN THR 18 -5.495 -7.774 -4.764 148 HA THR 18 HA THR 18 -6.532 -9.660 -4.029 149 HB THR 18 HB THR 18 -4.958 -9.193 -1.487 150 HG1 THR 18 HG1 THR 18 -4.185 -9.898 -3.976 151 HG21 THR 18 HG21 THR 18 -6.780 -10.790 -1.180 152 HG22 THR 18 HG22 THR 18 -5.221 -11.613 -1.157 153 HG23 THR 18 HG23 THR 18 -6.240 -11.695 -2.594 154 H ALA 19 HN ALA 19 -8.650 -9.095 -3.931 155 HA ALA 19 HA ALA 19 -9.663 -7.675 -1.594 156 HB1 ALA 19 HB1 ALA 19 -11.764 -7.540 -2.820 157 HB2 ALA 19 HB2 ALA 19 -11.104 -8.576 -4.087 158 HB3 ALA 19 HB3 ALA 19 -10.421 -6.973 -3.813 159 H ILE 20 HN ILE 20 -11.592 -8.474 -0.480 160 HA ILE 20 HA ILE 20 -11.317 -11.296 0.124 161 HB ILE 20 HB ILE 20 -13.167 -9.251 1.358 162 HG12 ILE 20 HG12 ILE 20 -10.816 -8.634 1.667 163 HG13 ILE 20 HG11 ILE 20 -11.527 -9.157 3.190 164 HG21 ILE 20 HG21 ILE 20 -13.945 -11.520 1.700 165 HG22 ILE 20 HG22 ILE 20 -13.322 -10.860 3.212 166 HG23 ILE 20 HG23 ILE 20 -12.352 -12.003 2.284 167 HD11 ILE 20 HD11 ILE 20 -10.458 -11.336 2.941 168 HD12 ILE 20 HD12 ILE 20 -9.281 -10.022 2.929 169 HD13 ILE 20 HD13 ILE 20 -9.742 -10.807 1.419 170 H GLY 21 HN GLY 21 -12.689 -12.878 -0.455 171 HA2 GLY 21 HA1 GLY 21 -15.377 -12.837 -0.863 172 HA3 GLY 21 HA2 GLY 21 -14.729 -12.287 -2.402 173 H ARG 22 HN ARG 22 -15.613 -14.147 -3.412 174 HA ARG 22 HA ARG 22 -14.426 -16.718 -2.668 175 HB2 ARG 22 HB2 ARG 22 -16.867 -16.629 -2.990 176 HB3 ARG 22 HB1 ARG 22 -16.626 -16.089 -4.646 177 HG2 ARG 22 HG1 ARG 22 -17.155 -18.433 -4.628 178 HG3 ARG 22 HG2 ARG 22 -15.481 -18.213 -5.144 179 HD2 ARG 22 HD2 ARG 22 -15.692 -20.078 -3.580 180 HD3 ARG 22 HD1 ARG 22 -14.701 -18.782 -2.909 181 HE ARG 22 HE ARG 22 -17.402 -18.485 -2.115 182 HH11 ARG 22 HH11 ARG 22 -14.554 -20.395 -1.503 183 HH12 ARG 22 HH12 ARG 22 -14.995 -20.766 0.130 184 HH21 ARG 22 HH21 ARG 22 -16.949 -19.954 1.004 185 HH22 ARG 22 HH22 ARG 22 -17.993 -18.967 0.034 Start of MODEL 9 1 H1 ACE 0 HA1 ACE 0 3.776 0.491 12.806 2 H2 ACE 0 HA2 ACE 0 3.349 -0.943 11.875 3 H3 ACE 0 HA3 ACE 0 2.068 -0.027 12.668 4 H MET 1 HN MET 1 4.817 1.330 10.949 5 HA MET 1 HA MET 1 2.944 2.703 9.174 6 HB2 MET 1 HB2 MET 1 4.894 4.118 8.590 7 HB3 MET 1 HB1 MET 1 4.538 4.125 10.310 8 HG2 MET 1 HG2 MET 1 6.342 2.476 10.652 9 HG3 MET 1 HG1 MET 1 6.728 2.587 8.935 10 HE1 MET 1 HE1 MET 1 9.260 3.178 9.541 11 HE2 MET 1 HE2 MET 1 8.860 3.046 11.254 12 HE3 MET 1 HE3 MET 1 9.714 4.468 10.655 13 H ASN 2 HN ASN 2 2.642 2.076 7.140 14 HA ASN 2 HA ASN 2 4.712 0.403 5.875 15 HB2 ASN 2 HB1 ASN 2 2.554 -0.790 6.488 16 HB3 ASN 2 HB2 ASN 2 1.757 0.217 5.283 17 HD21 ASN 2 HD21 ASN 2 2.392 0.000 3.073 18 HD22 ASN 2 HD22 ASN 2 3.098 -1.470 2.506 19 H TRP 3 HN TRP 3 3.598 3.407 5.823 20 HA TRP 3 HA TRP 3 2.715 4.016 3.288 21 HB2 TRP 3 HB2 TRP 3 3.788 6.219 3.554 22 HB3 TRP 3 HB1 TRP 3 2.895 5.732 4.999 23 HD1 TRP 3 HD1 TRP 3 4.297 5.245 7.176 24 HE1 TRP 3 HE1 TRP 3 6.710 5.824 7.866 25 HE3 TRP 3 HE3 TRP 3 6.158 6.370 2.591 26 HZ2 TRP 3 HZ2 TRP 3 9.088 6.648 6.594 27 HZ3 TRP 3 HZ3 TRP 3 8.521 7.037 2.392 28 HH2 TRP 3 HH2 TRP 3 9.960 7.169 4.361 29 H THR 4 HN THR 4 5.776 2.838 4.275 30 HA THR 4 HA THR 4 7.642 3.750 2.608 31 HB THR 4 HB THR 4 7.157 0.784 2.941 32 HG1 THR 4 HG1 THR 4 8.546 2.632 4.614 33 HG21 THR 4 HG21 THR 4 8.858 1.326 1.272 34 HG22 THR 4 HG22 THR 4 9.594 0.612 2.708 35 HG23 THR 4 HG23 THR 4 9.690 2.353 2.441 36 H GLY 5 HN GLY 5 6.812 4.584 0.717 37 HA2 GLY 5 HA1 GLY 5 7.037 3.706 -1.677 38 HA3 GLY 5 HA2 GLY 5 5.681 2.679 -1.216 39 H LEU 6 HN LEU 6 5.975 5.914 -0.001 40 HA LEU 6 HA LEU 6 3.629 6.706 -1.580 41 HB2 LEU 6 HB2 LEU 6 2.876 7.894 0.214 42 HB3 LEU 6 HB1 LEU 6 3.788 6.662 1.052 43 HG LEU 6 HG LEU 6 4.447 9.570 0.703 44 HD11 LEU 6 HD21 LEU 6 4.631 7.807 3.132 45 HD12 LEU 6 HD22 LEU 6 3.153 8.653 2.667 46 HD13 LEU 6 HD23 LEU 6 4.608 9.569 3.061 47 HD21 LEU 6 HD11 LEU 6 6.368 7.325 1.044 48 HD22 LEU 6 HD12 LEU 6 6.635 8.812 1.952 49 HD23 LEU 6 HD13 LEU 6 6.559 8.857 0.190 50 H TYR 7 HN TYR 7 6.636 6.825 -2.122 51 HA TYR 7 HA TYR 7 6.703 9.623 -2.948 52 HB2 TYR 7 HB2 TYR 7 9.205 9.528 -2.525 53 HB3 TYR 7 HB1 TYR 7 8.169 9.553 -1.103 54 HD1 TYR 7 HD1 TYR 7 7.364 6.986 -0.499 55 HD2 TYR 7 HD2 TYR 7 11.045 8.139 -2.294 56 HE1 TYR 7 HE1 TYR 7 8.369 4.935 0.283 57 HE2 TYR 7 HE2 TYR 7 12.087 6.058 -1.486 58 HH TYR 7 HH TYR 7 10.271 3.461 -0.254 59 H THR 8 HN THR 8 8.437 6.543 -3.465 60 HA THR 8 HA THR 8 8.695 7.281 -6.309 61 HB THR 8 HB THR 8 10.591 5.703 -6.395 62 HG1 THR 8 HG1 THR 8 9.649 4.637 -4.337 63 HG21 THR 8 HG21 THR 8 10.804 7.828 -4.258 64 HG22 THR 8 HG22 THR 8 11.069 8.049 -5.988 65 HG23 THR 8 HG23 THR 8 12.173 7.046 -5.047 66 H LEU 9 HN LEU 9 6.492 5.774 -4.798 67 HA LEU 9 HA LEU 9 6.332 3.593 -6.720 68 HB2 LEU 9 HB2 LEU 9 5.972 3.251 -3.759 69 HB3 LEU 9 HB1 LEU 9 5.550 2.039 -4.955 70 HG LEU 9 HG LEU 9 8.344 3.127 -4.634 71 HD11 LEU 9 HD21 LEU 9 7.703 2.087 -2.553 72 HD12 LEU 9 HD22 LEU 9 8.845 1.060 -3.418 73 HD13 LEU 9 HD23 LEU 9 7.127 0.661 -3.414 74 HD21 LEU 9 HD11 LEU 9 8.955 1.074 -5.841 75 HD22 LEU 9 HD12 LEU 9 7.902 2.122 -6.790 76 HD23 LEU 9 HD13 LEU 9 7.243 0.683 -6.011 77 H LEU 10 HN LEU 10 4.632 5.036 -4.026 78 HA LEU 10 HA LEU 10 2.391 5.325 -3.620 79 HB2 LEU 10 HB2 LEU 10 2.756 6.605 -6.321 80 HB3 LEU 10 HB1 LEU 10 1.386 6.888 -5.262 81 HG LEU 10 HG LEU 10 3.003 7.724 -3.532 82 HD11 LEU 10 HD21 LEU 10 5.215 8.517 -4.575 83 HD12 LEU 10 HD22 LEU 10 4.918 7.265 -5.781 84 HD13 LEU 10 HD23 LEU 10 5.071 6.830 -4.076 85 HD21 LEU 10 HD11 LEU 10 2.962 9.185 -6.169 86 HD22 LEU 10 HD12 LEU 10 3.324 9.902 -4.599 87 HD23 LEU 10 HD13 LEU 10 1.715 9.256 -4.924 88 H SER 11 HN SER 11 1.900 5.126 -7.102 89 HA SER 11 HA SER 11 -0.347 3.426 -6.822 90 HB2 SER 11 HB2 SER 11 -0.110 4.990 -8.703 91 HB3 SER 11 HB1 SER 11 1.273 4.071 -9.298 92 HG SER 11 HG SER 11 -1.212 2.814 -8.885 93 H ARG 12 HN ARG 12 2.795 2.681 -6.388 94 HA ARG 12 HA ARG 12 2.560 -0.022 -7.519 95 HB2 ARG 12 HB1 ARG 12 5.055 1.335 -6.488 96 HB3 ARG 12 HB2 ARG 12 4.966 -0.169 -7.391 97 HG2 ARG 12 HG2 ARG 12 4.257 1.003 -9.370 98 HG3 ARG 12 HG1 ARG 12 4.170 2.524 -8.477 99 HD2 ARG 12 HD2 ARG 12 6.219 2.444 -9.762 100 HD3 ARG 12 HD1 ARG 12 6.589 2.385 -8.039 101 HE ARG 12 HE ARG 12 6.401 -0.237 -9.030 102 HH11 ARG 12 HH11 ARG 12 8.460 2.567 -9.230 103 HH12 ARG 12 HH12 ARG 12 9.897 1.649 -9.534 104 HH21 ARG 12 HH21 ARG 12 8.288 -1.453 -9.430 105 HH22 ARG 12 HH22 ARG 12 9.799 -0.636 -9.648 106 H VAL 13 HN VAL 13 1.565 1.263 -4.898 107 HA VAL 13 HA VAL 13 2.654 -0.797 -3.101 108 HB VAL 13 HB VAL 13 1.616 1.888 -2.211 109 HG11 VAL 13 HG11 VAL 13 3.185 -0.276 -0.832 110 HG12 VAL 13 HG12 VAL 13 1.536 0.241 -0.481 111 HG13 VAL 13 HG13 VAL 13 2.890 1.326 -0.154 112 HG21 VAL 13 HG21 VAL 13 4.456 1.042 -2.758 113 HG22 VAL 13 HG22 VAL 13 3.995 2.503 -1.886 114 HG23 VAL 13 HG23 VAL 13 3.547 2.310 -3.580 115 H ASN 14 HN ASN 14 0.968 -2.229 -3.627 116 HA ASN 14 HA ASN 14 -1.748 -1.675 -3.661 117 HB2 ASN 14 HB2 ASN 14 -1.904 -4.170 -2.861 118 HB3 ASN 14 HB1 ASN 14 -1.260 -3.788 -4.454 119 HD21 ASN 14 HD21 ASN 14 1.727 -4.403 -1.775 120 HD22 ASN 14 HD22 ASN 14 0.547 -3.166 -1.541 121 H ARG 15 HN ARG 15 -2.525 -0.379 -2.071 122 HA ARG 15 HA ARG 15 -1.891 -0.419 0.623 123 HB2 ARG 15 HB2 ARG 15 -3.159 1.388 -0.457 124 HB3 ARG 15 HB1 ARG 15 -4.541 0.314 -0.637 125 HG2 ARG 15 HG1 ARG 15 -4.744 0.152 1.786 126 HG3 ARG 15 HG2 ARG 15 -3.343 1.207 1.979 127 HD2 ARG 15 HD1 ARG 15 -4.540 3.003 0.824 128 HD3 ARG 15 HD2 ARG 15 -5.941 1.949 0.638 129 HE ARG 15 HE ARG 15 -5.350 2.040 3.347 130 HH11 ARG 15 HH11 ARG 15 -7.202 5.291 1.922 131 HH12 ARG 15 HH12 ARG 15 -6.347 4.245 0.840 132 HH21 ARG 15 HH21 ARG 15 -6.472 3.413 4.780 133 HH22 ARG 15 HH22 ARG 15 -7.274 4.819 4.162 134 H HIS 16 HN HIS 16 -4.228 -2.354 -1.157 135 HA HIS 16 HA HIS 16 -5.059 -3.677 1.322 136 HB2 HIS 16 HB1 HIS 16 -6.179 -3.896 -1.480 137 HB3 HIS 16 HB2 HIS 16 -6.829 -4.706 -0.060 138 HD1 HIS 16 HD1 HIS 16 -6.902 -1.519 -1.889 139 HD2 HIS 16 HD2 HIS 16 -8.024 -2.923 1.858 140 HE1 HIS 16 HE1 HIS 16 -8.433 0.237 -0.944 141 HE2 HIS 16 HE2 HIS 16 -9.102 -0.633 1.324 142 H SER 17 HN SER 17 -4.797 -5.058 -1.929 143 HA SER 17 HA SER 17 -2.587 -6.757 -1.194 144 HB2 SER 17 HB1 SER 17 -5.325 -7.969 -1.647 145 HB3 SER 17 HB2 SER 17 -3.819 -8.880 -1.529 146 HG SER 17 HG SER 17 -3.659 -8.366 0.588 147 H THR 18 HN THR 18 -5.268 -7.338 -3.447 148 HA THR 18 HA THR 18 -3.749 -6.409 -5.715 149 HB THR 18 HB THR 18 -4.372 -9.361 -5.488 150 HG1 THR 18 HG1 THR 18 -2.504 -8.753 -4.307 151 HG21 THR 18 HG21 THR 18 -3.047 -7.785 -7.699 152 HG22 THR 18 HG22 THR 18 -4.647 -8.523 -7.767 153 HG23 THR 18 HG23 THR 18 -3.211 -9.540 -7.645 154 H ALA 19 HN ALA 19 -6.281 -8.878 -5.267 155 HA ALA 19 HA ALA 19 -8.231 -7.068 -6.488 156 HB1 ALA 19 HB1 ALA 19 -8.995 -8.776 -8.047 157 HB2 ALA 19 HB2 ALA 19 -7.736 -9.873 -7.480 158 HB3 ALA 19 HB3 ALA 19 -7.296 -8.390 -8.327 159 H ILE 20 HN ILE 20 -10.442 -8.419 -6.594 160 HA ILE 20 HA ILE 20 -10.827 -9.459 -3.868 161 HB ILE 20 HB ILE 20 -12.899 -8.313 -5.746 162 HG12 ILE 20 HG11 ILE 20 -11.658 -7.079 -3.276 163 HG13 ILE 20 HG12 ILE 20 -11.231 -6.648 -4.929 164 HG21 ILE 20 HG21 ILE 20 -14.352 -8.316 -3.769 165 HG22 ILE 20 HG22 ILE 20 -13.076 -9.102 -2.840 166 HG23 ILE 20 HG23 ILE 20 -13.825 -9.944 -4.198 167 HD11 ILE 20 HD11 ILE 20 -13.933 -6.300 -3.652 168 HD12 ILE 20 HD12 ILE 20 -13.519 -5.884 -5.315 169 HD13 ILE 20 HD13 ILE 20 -12.754 -5.028 -3.975 170 H GLY 21 HN GLY 21 -11.631 -11.460 -3.535 171 HA2 GLY 21 HA2 GLY 21 -12.758 -13.448 -4.027 172 HA3 GLY 21 HA1 GLY 21 -12.946 -12.904 -5.688 173 H ARG 22 HN ARG 22 -11.596 -15.240 -3.917 174 HA ARG 22 HA ARG 22 -9.796 -16.013 -6.011 175 HB2 ARG 22 HB2 ARG 22 -8.365 -14.459 -4.742 176 HB3 ARG 22 HB1 ARG 22 -8.645 -15.398 -3.282 177 HG2 ARG 22 HG1 ARG 22 -7.539 -17.320 -4.292 178 HG3 ARG 22 HG2 ARG 22 -7.275 -16.394 -5.772 179 HD2 ARG 22 HD1 ARG 22 -5.266 -16.435 -4.390 180 HD3 ARG 22 HD2 ARG 22 -5.904 -14.798 -4.539 181 HE ARG 22 HE ARG 22 -6.923 -16.031 -2.211 182 HH11 ARG 22 HH11 ARG 22 -3.385 -14.173 -1.961 183 HH12 ARG 22 HH12 ARG 22 -4.003 -14.641 -3.509 184 HH21 ARG 22 HH21 ARG 22 -6.117 -15.419 -0.168 185 HH22 ARG 22 HH22 ARG 22 -4.587 -14.614 -0.062 Start of MODEL 10 1 H1 ACE 0 HA1 ACE 0 2.384 0.184 12.568 2 H2 ACE 0 HA2 ACE 0 2.886 1.521 13.599 3 H3 ACE 0 HA3 ACE 0 4.117 0.585 12.755 4 H MET 1 HN MET 1 4.668 1.106 10.724 5 HA MET 1 HA MET 1 2.990 2.958 9.218 6 HB2 MET 1 HB2 MET 1 4.972 4.398 8.709 7 HB3 MET 1 HB1 MET 1 4.436 4.479 10.380 8 HG2 MET 1 HG2 MET 1 6.703 2.738 9.459 9 HG3 MET 1 HG1 MET 1 6.915 4.393 10.023 10 HE1 MET 1 HE1 MET 1 8.298 2.244 13.001 11 HE2 MET 1 HE2 MET 1 8.653 3.538 11.855 12 HE3 MET 1 HE3 MET 1 8.432 1.885 11.280 13 H ASN 2 HN ASN 2 2.761 2.180 7.240 14 HA ASN 2 HA ASN 2 5.030 0.756 6.016 15 HB2 ASN 2 HB1 ASN 2 2.984 -0.662 6.793 16 HB3 ASN 2 HB2 ASN 2 2.190 0.022 5.378 17 HD21 ASN 2 HD21 ASN 2 4.813 0.105 3.929 18 HD22 ASN 2 HD22 ASN 2 5.083 -1.523 3.427 19 H TRP 3 HN TRP 3 3.956 3.571 5.854 20 HA TRP 3 HA TRP 3 2.745 3.944 3.337 21 HB2 TRP 3 HB2 TRP 3 3.597 6.266 3.480 22 HB3 TRP 3 HB1 TRP 3 2.734 5.755 4.932 23 HD1 TRP 3 HD1 TRP 3 4.119 5.566 7.151 24 HE1 TRP 3 HE1 TRP 3 6.436 6.436 7.856 25 HE3 TRP 3 HE3 TRP 3 6.009 6.570 2.543 26 HZ2 TRP 3 HZ2 TRP 3 8.756 7.418 6.590 27 HZ3 TRP 3 HZ3 TRP 3 8.291 7.467 2.360 28 HH2 TRP 3 HH2 TRP 3 9.641 7.875 4.350 29 H THR 4 HN THR 4 5.930 3.224 4.326 30 HA THR 4 HA THR 4 7.683 4.266 2.654 31 HB THR 4 HB THR 4 7.493 1.278 3.086 32 HG1 THR 4 HG1 THR 4 8.018 3.351 4.778 33 HG21 THR 4 HG21 THR 4 9.932 1.313 2.799 34 HG22 THR 4 HG22 THR 4 9.862 3.040 2.442 35 HG23 THR 4 HG23 THR 4 9.105 1.882 1.348 36 H GLY 5 HN GLY 5 6.694 4.987 0.738 37 HA2 GLY 5 HA1 GLY 5 7.181 3.784 -1.598 38 HA3 GLY 5 HA2 GLY 5 5.660 3.033 -1.136 39 H LEU 6 HN LEU 6 5.355 5.961 0.194 40 HA LEU 6 HA LEU 6 3.644 6.919 -1.897 41 HB2 LEU 6 HB1 LEU 6 3.427 8.910 -0.321 42 HB3 LEU 6 HB2 LEU 6 2.837 7.356 0.231 43 HG LEU 6 HG LEU 6 4.998 7.069 1.471 44 HD11 LEU 6 HD11 LEU 6 6.377 8.630 0.223 45 HD12 LEU 6 HD12 LEU 6 6.342 9.057 1.934 46 HD13 LEU 6 HD13 LEU 6 5.377 9.975 0.776 47 HD21 LEU 6 HD21 LEU 6 2.947 7.800 2.588 48 HD22 LEU 6 HD22 LEU 6 3.381 9.479 2.260 49 HD23 LEU 6 HD23 LEU 6 4.395 8.495 3.321 50 H TYR 7 HN TYR 7 6.720 6.877 -2.096 51 HA TYR 7 HA TYR 7 6.925 9.544 -3.257 52 HB2 TYR 7 HB1 TYR 7 9.326 9.598 -2.491 53 HB3 TYR 7 HB2 TYR 7 8.120 9.734 -1.215 54 HD1 TYR 7 HD1 TYR 7 7.311 7.227 -0.435 55 HD2 TYR 7 HD2 TYR 7 11.161 8.322 -1.882 56 HE1 TYR 7 HE1 TYR 7 8.264 5.319 0.683 57 HE2 TYR 7 HE2 TYR 7 12.145 6.383 -0.727 58 HH TYR 7 HH TYR 7 11.607 4.899 1.165 59 H THR 8 HN THR 8 7.669 6.173 -3.439 60 HA THR 8 HA THR 8 8.600 6.561 -6.181 61 HB THR 8 HB THR 8 10.480 5.047 -5.938 62 HG1 THR 8 HG1 THR 8 9.302 4.098 -3.925 63 HG21 THR 8 HG21 THR 8 10.513 7.257 -3.878 64 HG22 THR 8 HG22 THR 8 10.975 7.391 -5.574 65 HG23 THR 8 HG23 THR 8 11.942 6.411 -4.473 66 H LEU 9 HN LEU 9 6.470 5.142 -4.249 67 HA LEU 9 HA LEU 9 6.111 2.894 -6.075 68 HB2 LEU 9 HB2 LEU 9 6.018 2.599 -3.081 69 HB3 LEU 9 HB1 LEU 9 5.636 1.348 -4.245 70 HG LEU 9 HG LEU 9 8.355 2.633 -3.977 71 HD11 LEU 9 HD21 LEU 9 7.351 -0.000 -2.918 72 HD12 LEU 9 HD22 LEU 9 7.788 1.411 -1.955 73 HD13 LEU 9 HD23 LEU 9 9.023 0.556 -2.879 74 HD21 LEU 9 HD11 LEU 9 7.457 0.156 -5.445 75 HD22 LEU 9 HD12 LEU 9 9.106 0.775 -5.350 76 HD23 LEU 9 HD13 LEU 9 7.863 1.701 -6.192 77 H LEU 10 HN LEU 10 4.820 5.566 -4.975 78 HA LEU 10 HA LEU 10 2.312 5.022 -3.952 79 HB2 LEU 10 HB1 LEU 10 1.691 7.128 -5.445 80 HB3 LEU 10 HB2 LEU 10 2.628 7.258 -3.970 81 HG LEU 10 HG LEU 10 4.081 6.899 -6.553 82 HD11 LEU 10 HD11 LEU 10 2.444 8.636 -7.040 83 HD12 LEU 10 HD12 LEU 10 4.068 9.314 -6.915 84 HD13 LEU 10 HD13 LEU 10 2.928 9.508 -5.585 85 HD21 LEU 10 HD21 LEU 10 5.016 7.034 -4.092 86 HD22 LEU 10 HD22 LEU 10 4.836 8.768 -4.366 87 HD23 LEU 10 HD23 LEU 10 5.857 7.809 -5.435 88 H SER 11 HN SER 11 0.314 4.520 -4.812 89 HA SER 11 HA SER 11 -1.159 3.499 -6.221 90 HB2 SER 11 HB2 SER 11 -0.884 5.549 -7.568 91 HB3 SER 11 HB1 SER 11 0.504 4.826 -8.382 92 HG SER 11 HG SER 11 -1.917 3.430 -8.391 93 H ARG 12 HN ARG 12 1.786 2.579 -5.712 94 HA ARG 12 HA ARG 12 1.608 0.177 -7.376 95 HB2 ARG 12 HB1 ARG 12 3.299 1.510 -8.428 96 HB3 ARG 12 HB2 ARG 12 4.027 1.915 -6.884 97 HG2 ARG 12 HG2 ARG 12 4.574 -0.552 -6.659 98 HG3 ARG 12 HG1 ARG 12 4.137 -0.690 -8.363 99 HD2 ARG 12 HD1 ARG 12 5.810 1.037 -8.904 100 HD3 ARG 12 HD2 ARG 12 6.270 1.106 -7.202 101 HE ARG 12 HE ARG 12 6.494 -1.545 -8.039 102 HH11 ARG 12 HH11 ARG 12 7.970 1.544 -8.687 103 HH12 ARG 12 HH12 ARG 12 9.508 0.866 -9.104 104 HH21 ARG 12 HH21 ARG 12 8.515 -2.445 -8.587 105 HH22 ARG 12 HH22 ARG 12 9.818 -1.401 -9.048 106 H VAL 13 HN VAL 13 1.694 1.513 -4.381 107 HA VAL 13 HA VAL 13 3.322 -0.338 -2.962 108 HB VAL 13 HB VAL 13 1.073 1.329 -1.841 109 HG11 VAL 13 HG11 VAL 13 2.460 1.250 0.222 110 HG12 VAL 13 HG12 VAL 13 3.508 0.083 -0.587 111 HG13 VAL 13 HG13 VAL 13 1.817 -0.316 -0.276 112 HG21 VAL 13 HG21 VAL 13 2.842 2.996 -1.318 113 HG22 VAL 13 HG22 VAL 13 2.522 2.812 -3.042 114 HG23 VAL 13 HG23 VAL 13 3.952 2.068 -2.326 115 H ASN 14 HN ASN 14 0.443 -0.723 -4.496 116 HA ASN 14 HA ASN 14 -1.234 -2.263 -4.457 117 HB2 ASN 14 HB2 ASN 14 0.889 -3.860 -3.010 118 HB3 ASN 14 HB1 ASN 14 -0.601 -4.536 -3.662 119 HD21 ASN 14 HD21 ASN 14 2.554 -3.716 -6.058 120 HD22 ASN 14 HD22 ASN 14 2.530 -3.268 -4.391 121 H ARG 15 HN ARG 15 -0.882 -0.386 -2.137 122 HA ARG 15 HA ARG 15 -1.703 -1.715 0.226 123 HB2 ARG 15 HB2 ARG 15 -0.632 0.475 0.295 124 HB3 ARG 15 HB1 ARG 15 -1.983 1.185 -0.579 125 HG2 ARG 15 HG2 ARG 15 -3.467 0.680 1.290 126 HG3 ARG 15 HG1 ARG 15 -2.118 -0.047 2.166 127 HD2 ARG 15 HD2 ARG 15 -2.539 2.233 2.927 128 HD3 ARG 15 HD1 ARG 15 -0.954 2.096 2.170 129 HE ARG 15 HE ARG 15 -2.796 2.902 0.225 130 HH11 ARG 15 HH11 ARG 15 -1.385 5.774 2.631 131 HH12 ARG 15 HH12 ARG 15 -1.295 4.117 3.124 132 HH21 ARG 15 HH21 ARG 15 -2.918 5.083 -0.434 133 HH22 ARG 15 HH22 ARG 15 -2.307 6.324 0.609 134 H HIS 16 HN HIS 16 -3.606 0.638 -1.658 135 HA HIS 16 HA HIS 16 -5.831 0.794 -2.101 136 HB2 HIS 16 HB2 HIS 16 -5.711 -2.219 -1.861 137 HB3 HIS 16 HB1 HIS 16 -7.058 -1.310 -2.539 138 HD1 HIS 16 HD1 HIS 16 -3.479 -2.231 -3.254 139 HD2 HIS 16 HD2 HIS 16 -6.745 -0.510 -5.163 140 HE1 HIS 16 HE1 HIS 16 -2.837 -2.082 -5.681 141 HE2 HIS 16 HE2 HIS 16 -4.827 -1.036 -6.818 142 H SER 17 HN SER 17 -8.065 -0.502 -1.202 143 HA SER 17 HA SER 17 -8.485 0.620 1.313 144 HB2 SER 17 HB1 SER 17 -10.582 -0.686 1.353 145 HB3 SER 17 HB2 SER 17 -10.323 0.086 -0.212 146 HG SER 17 HG SER 17 -10.756 -2.451 0.238 147 H THR 18 HN THR 18 -8.270 -0.079 3.364 148 HA THR 18 HA THR 18 -6.705 -2.457 3.826 149 HB THR 18 HB THR 18 -6.184 -0.477 5.126 150 HG1 THR 18 HG1 THR 18 -6.345 -2.801 6.084 151 HG21 THR 18 HG21 THR 18 -8.982 -0.724 6.242 152 HG22 THR 18 HG22 THR 18 -8.405 0.548 5.165 153 HG23 THR 18 HG23 THR 18 -7.748 0.408 6.796 154 H ALA 19 HN ALA 19 -7.294 -4.153 5.283 155 HA ALA 19 HA ALA 19 -10.112 -4.436 5.959 156 HB1 ALA 19 HB1 ALA 19 -8.695 -6.457 4.225 157 HB2 ALA 19 HB2 ALA 19 -9.962 -5.350 3.694 158 HB3 ALA 19 HB3 ALA 19 -10.327 -6.608 4.876 159 H ILE 20 HN ILE 20 -10.274 -5.235 7.944 160 HA ILE 20 HA ILE 20 -8.401 -7.262 8.873 161 HB ILE 20 HB ILE 20 -7.311 -5.194 9.551 162 HG12 ILE 20 HG12 ILE 20 -7.252 -5.585 12.015 163 HG13 ILE 20 HG11 ILE 20 -8.635 -6.662 11.844 164 HG21 ILE 20 HG21 ILE 20 -9.890 -4.559 10.978 165 HG22 ILE 20 HG22 ILE 20 -9.244 -3.724 9.565 166 HG23 ILE 20 HG23 ILE 20 -8.391 -3.638 11.106 167 HD11 ILE 20 HD11 ILE 20 -5.931 -7.057 10.587 168 HD12 ILE 20 HD12 ILE 20 -7.314 -8.139 10.428 169 HD13 ILE 20 HD13 ILE 20 -6.555 -7.902 12.003 170 H GLY 21 HN GLY 21 -9.284 -8.667 10.320 171 HA2 GLY 21 HA1 GLY 21 -10.887 -9.718 11.583 172 HA3 GLY 21 HA2 GLY 21 -11.465 -8.117 12.016 173 H ARG 22 HN ARG 22 -11.345 -8.952 8.671 174 HA ARG 22 HA ARG 22 -14.264 -8.908 8.583 175 HB2 ARG 22 HB1 ARG 22 -12.247 -8.785 6.332 176 HB3 ARG 22 HB2 ARG 22 -13.986 -8.583 6.164 177 HG2 ARG 22 HG1 ARG 22 -12.263 -6.782 7.847 178 HG3 ARG 22 HG2 ARG 22 -12.651 -6.468 6.155 179 HD2 ARG 22 HD1 ARG 22 -14.196 -5.222 7.450 180 HD3 ARG 22 HD2 ARG 22 -15.078 -6.600 6.793 181 HE ARG 22 HE ARG 22 -14.076 -7.225 9.357 182 HH11 ARG 22 HH11 ARG 22 -16.527 -5.316 7.780 183 HH12 ARG 22 HH12 ARG 22 -17.613 -5.360 9.129 184 HH21 ARG 22 HH21 ARG 22 -17.029 -6.484 11.037 185 HH22 ARG 22 HH22 ARG 22 -15.500 -7.292 11.137 Start of MODEL 11 1 H1 ACE 0 HA1 ACE 0 8.403 -2.445 11.203 2 H2 ACE 0 HA2 ACE 0 9.401 -3.014 9.868 3 H3 ACE 0 HA3 ACE 0 7.894 -3.855 10.226 4 H MET 1 HN MET 1 9.165 -0.673 9.304 5 HA MET 1 HA MET 1 6.593 0.074 8.181 6 HB2 MET 1 HB1 MET 1 9.223 1.528 8.441 7 HB3 MET 1 HB2 MET 1 7.847 2.200 7.578 8 HG2 MET 1 HG2 MET 1 7.890 3.117 9.777 9 HG3 MET 1 HG1 MET 1 6.515 2.022 9.655 10 HE1 MET 1 HE1 MET 1 7.630 1.632 13.395 11 HE2 MET 1 HE2 MET 1 6.292 2.004 12.307 12 HE3 MET 1 HE3 MET 1 7.666 3.103 12.425 13 H ASN 2 HN ASN 2 6.099 -0.789 6.265 14 HA ASN 2 HA ASN 2 8.201 -0.862 4.200 15 HB2 ASN 2 HB2 ASN 2 7.077 -3.062 5.051 16 HB3 ASN 2 HB1 ASN 2 5.723 -2.548 4.051 17 HD21 ASN 2 HD21 ASN 2 7.623 -1.243 2.135 18 HD22 ASN 2 HD22 ASN 2 8.267 -2.548 1.207 19 H TRP 3 HN TRP 3 6.218 1.283 5.005 20 HA TRP 3 HA TRP 3 4.340 1.479 2.869 21 HB2 TRP 3 HB1 TRP 3 4.033 3.800 3.602 22 HB3 TRP 3 HB2 TRP 3 3.927 2.667 4.948 23 HD1 TRP 3 HD1 TRP 3 5.814 2.793 6.778 24 HE1 TRP 3 HE1 TRP 3 7.538 4.607 7.383 25 HE3 TRP 3 HE3 TRP 3 5.633 5.499 2.487 26 HZ2 TRP 3 HZ2 TRP 3 8.657 6.891 6.159 27 HZ3 TRP 3 HZ3 TRP 3 7.067 7.481 2.263 28 HH2 TRP 3 HH2 TRP 3 8.559 8.159 4.068 29 H THR 4 HN THR 4 7.641 1.832 3.021 30 HA THR 4 HA THR 4 8.283 4.037 1.557 31 HB THR 4 HB THR 4 9.554 1.305 1.256 32 HG1 THR 4 HG1 THR 4 9.778 3.360 3.167 33 HG21 THR 4 HG21 THR 4 11.548 2.511 0.559 34 HG22 THR 4 HG22 THR 4 10.702 4.048 0.726 35 HG23 THR 4 HG23 THR 4 10.203 2.898 -0.514 36 H GLY 5 HN GLY 5 6.578 4.426 0.074 37 HA2 GLY 5 HA1 GLY 5 6.933 4.012 -2.546 38 HA3 GLY 5 HA2 GLY 5 6.117 2.531 -2.069 39 H LEU 6 HN LEU 6 5.236 5.348 -0.297 40 HA LEU 6 HA LEU 6 2.692 5.475 -1.771 41 HB2 LEU 6 HB1 LEU 6 1.895 6.654 0.330 42 HB3 LEU 6 HB2 LEU 6 2.243 4.943 0.474 43 HG LEU 6 HG LEU 6 4.500 5.596 1.404 44 HD11 LEU 6 HD11 LEU 6 4.611 7.885 0.617 45 HD12 LEU 6 HD12 LEU 6 4.706 7.833 2.378 46 HD13 LEU 6 HD13 LEU 6 3.200 8.307 1.588 47 HD21 LEU 6 HD21 LEU 6 2.110 6.503 2.992 48 HD22 LEU 6 HD22 LEU 6 3.676 5.990 3.632 49 HD23 LEU 6 HD23 LEU 6 2.631 4.829 2.805 50 H TYR 7 HN TYR 7 5.394 6.879 -2.143 51 HA TYR 7 HA TYR 7 4.276 9.541 -2.512 52 HB2 TYR 7 HB2 TYR 7 6.478 10.492 -1.720 53 HB3 TYR 7 HB1 TYR 7 5.468 9.760 -0.476 54 HD1 TYR 7 HD1 TYR 7 5.914 7.073 -0.331 55 HD2 TYR 7 HD2 TYR 7 8.739 10.037 -1.492 56 HE1 TYR 7 HE1 TYR 7 7.711 5.569 0.239 57 HE2 TYR 7 HE2 TYR 7 10.580 8.519 -0.883 58 HH TYR 7 HH TYR 7 10.951 6.563 0.565 59 H THR 8 HN THR 8 7.176 7.555 -3.164 60 HA THR 8 HA THR 8 7.395 8.904 -5.775 61 HB THR 8 HB THR 8 9.767 8.099 -5.771 62 HG1 THR 8 HG1 THR 8 9.196 6.489 -4.010 63 HG21 THR 8 HG21 THR 8 8.892 9.908 -3.517 64 HG22 THR 8 HG22 THR 8 9.285 10.388 -5.168 65 HG23 THR 8 HG23 THR 8 10.550 9.768 -4.106 66 H LEU 9 HN LEU 9 5.742 6.482 -5.059 67 HA LEU 9 HA LEU 9 6.527 4.917 -7.355 68 HB2 LEU 9 HB1 LEU 9 7.434 4.092 -4.884 69 HB3 LEU 9 HB2 LEU 9 5.973 3.149 -5.107 70 HG LEU 9 HG LEU 9 7.896 1.894 -5.876 71 HD11 LEU 9 HD11 LEU 9 6.226 2.873 -8.184 72 HD12 LEU 9 HD12 LEU 9 5.800 1.574 -7.070 73 HD13 LEU 9 HD13 LEU 9 7.180 1.389 -8.153 74 HD21 LEU 9 HD21 LEU 9 9.260 2.656 -7.749 75 HD22 LEU 9 HD22 LEU 9 9.380 3.759 -6.378 76 HD23 LEU 9 HD23 LEU 9 8.384 4.186 -7.770 77 H LEU 10 HN LEU 10 4.469 4.929 -4.548 78 HA LEU 10 HA LEU 10 2.248 4.640 -4.214 79 HB2 LEU 10 HB2 LEU 10 1.778 5.470 -7.048 80 HB3 LEU 10 HB1 LEU 10 0.814 5.810 -5.623 81 HG LEU 10 HG LEU 10 3.405 7.082 -6.470 82 HD11 LEU 10 HD11 LEU 10 0.710 8.207 -5.726 83 HD12 LEU 10 HD12 LEU 10 1.356 8.047 -7.359 84 HD13 LEU 10 HD13 LEU 10 2.121 9.146 -6.211 85 HD21 LEU 10 HD21 LEU 10 3.387 8.290 -4.312 86 HD22 LEU 10 HD22 LEU 10 3.710 6.564 -4.133 87 HD23 LEU 10 HD23 LEU 10 2.113 7.210 -3.749 88 H SER 11 HN SER 11 3.923 2.672 -6.154 89 HA SER 11 HA SER 11 1.601 0.982 -6.796 90 HB2 SER 11 HB1 SER 11 3.025 1.570 -8.741 91 HB3 SER 11 HB2 SER 11 4.411 0.848 -7.926 92 HG SER 11 HG SER 11 3.491 -1.143 -8.114 93 H ARG 12 HN ARG 12 3.688 1.513 -4.454 94 HA ARG 12 HA ARG 12 4.158 -1.315 -3.810 95 HB2 ARG 12 HB2 ARG 12 5.576 1.203 -2.940 96 HB3 ARG 12 HB1 ARG 12 5.861 -0.365 -2.191 97 HG2 ARG 12 HG2 ARG 12 6.666 -1.259 -4.288 98 HG3 ARG 12 HG1 ARG 12 6.289 0.259 -5.107 99 HD2 ARG 12 HD2 ARG 12 7.915 1.430 -3.730 100 HD3 ARG 12 HD1 ARG 12 8.262 -0.056 -2.847 101 HE ARG 12 HE ARG 12 8.701 -0.531 -5.566 102 HH11 ARG 12 HH11 ARG 12 10.037 1.357 -2.960 103 HH12 ARG 12 HH12 ARG 12 11.643 1.351 -3.608 104 HH21 ARG 12 HH21 ARG 12 12.083 0.272 -5.580 105 HH22 ARG 12 HH22 ARG 12 10.811 -0.543 -6.427 106 H VAL 13 HN VAL 13 1.986 0.968 -3.275 107 HA VAL 13 HA VAL 13 1.639 0.367 -0.426 108 HB VAL 13 HB VAL 13 1.843 2.760 -0.943 109 HG11 VAL 13 HG21 VAL 13 0.234 3.916 -2.280 110 HG12 VAL 13 HG22 VAL 13 -0.702 2.441 -2.510 111 HG13 VAL 13 HG23 VAL 13 0.900 2.589 -3.231 112 HG21 VAL 13 HG11 VAL 13 -0.953 2.027 -0.109 113 HG22 VAL 13 HG12 VAL 13 -0.106 3.533 0.249 114 HG23 VAL 13 HG13 VAL 13 0.458 2.016 0.948 115 H ASN 14 HN ASN 14 0.571 -0.508 -3.396 116 HA ASN 14 HA ASN 14 -1.245 -1.610 -4.217 117 HB2 ASN 14 HB1 ASN 14 -1.521 -2.252 -1.278 118 HB3 ASN 14 HB2 ASN 14 -2.559 -2.959 -2.513 119 HD21 ASN 14 HD21 ASN 14 1.354 -3.882 -3.113 120 HD22 ASN 14 HD22 ASN 14 0.824 -2.241 -3.022 121 H ARG 15 HN ARG 15 -1.439 1.202 -2.923 122 HA ARG 15 HA ARG 15 -2.975 2.848 -2.690 123 HB2 ARG 15 HB2 ARG 15 -4.676 0.987 -4.361 124 HB3 ARG 15 HB1 ARG 15 -5.007 2.690 -4.078 125 HG2 ARG 15 HG2 ARG 15 -2.934 3.289 -5.221 126 HG3 ARG 15 HG1 ARG 15 -2.595 1.579 -5.501 127 HD2 ARG 15 HD1 ARG 15 -4.654 1.391 -6.813 128 HD3 ARG 15 HD2 ARG 15 -4.983 3.101 -6.539 129 HE ARG 15 HE ARG 15 -2.445 2.872 -7.684 130 HH11 ARG 15 HH11 ARG 15 -5.544 2.645 -10.210 131 HH12 ARG 15 HH12 ARG 15 -5.784 2.335 -8.523 132 HH21 ARG 15 HH21 ARG 15 -3.461 3.182 -10.995 133 HH22 ARG 15 HH22 ARG 15 -2.119 3.280 -9.904 134 H HIS 16 HN HIS 16 -5.522 3.141 -2.178 135 HA HIS 16 HA HIS 16 -7.090 3.030 -0.535 136 HB2 HIS 16 HB2 HIS 16 -6.459 0.075 -0.686 137 HB3 HIS 16 HB1 HIS 16 -7.861 0.771 0.120 138 HD1 HIS 16 HD1 HIS 16 -6.633 -0.326 -3.161 139 HD2 HIS 16 HD2 HIS 16 -9.759 1.979 -1.685 140 HE1 HIS 16 HE1 HIS 16 -8.272 -0.124 -5.057 141 HE2 HIS 16 HE2 HIS 16 -10.158 1.276 -4.142 142 H SER 17 HN SER 17 -7.442 1.695 1.758 143 HA SER 17 HA SER 17 -4.996 2.315 3.271 144 HB2 SER 17 HB2 SER 17 -6.921 3.709 3.868 145 HB3 SER 17 HB1 SER 17 -7.879 2.266 4.197 146 HG SER 17 HG SER 17 -6.925 3.254 6.083 147 H THR 18 HN THR 18 -3.902 0.653 4.058 148 HA THR 18 HA THR 18 -5.373 -1.778 4.830 149 HB THR 18 HB THR 18 -4.291 -2.267 2.713 150 HG1 THR 18 HG1 THR 18 -2.856 -3.414 4.896 151 HG21 THR 18 HG21 THR 18 -1.855 -2.143 2.462 152 HG22 THR 18 HG22 THR 18 -1.724 -1.425 4.067 153 HG23 THR 18 HG23 THR 18 -2.547 -0.551 2.775 154 H ALA 19 HN ALA 19 -2.928 0.541 5.499 155 HA ALA 19 HA ALA 19 -2.514 -0.653 8.128 156 HB1 ALA 19 HB1 ALA 19 -0.091 -0.454 8.003 157 HB2 ALA 19 HB2 ALA 19 -0.211 0.098 6.331 158 HB3 ALA 19 HB3 ALA 19 -0.694 -1.545 6.754 159 H ILE 20 HN ILE 20 -0.944 0.920 9.402 160 HA ILE 20 HA ILE 20 -2.230 3.517 9.289 161 HB ILE 20 HB ILE 20 -0.172 2.486 11.246 162 HG12 ILE 20 HG12 ILE 20 -3.180 2.674 11.537 163 HG13 ILE 20 HG11 ILE 20 -2.297 1.184 11.217 164 HG21 ILE 20 HG21 ILE 20 -0.248 4.915 11.155 165 HG22 ILE 20 HG22 ILE 20 -0.936 4.331 12.670 166 HG23 ILE 20 HG23 ILE 20 -1.997 4.884 11.375 167 HD11 ILE 20 HD11 ILE 20 -2.885 1.365 13.558 168 HD12 ILE 20 HD12 ILE 20 -2.031 2.904 13.671 169 HD13 ILE 20 HD13 ILE 20 -1.135 1.419 13.351 170 H GLY 21 HN GLY 21 -1.432 5.034 7.991 171 HA2 GLY 21 HA2 GLY 21 1.454 5.061 7.432 172 HA3 GLY 21 HA1 GLY 21 0.217 5.849 6.465 173 H ARG 22 HN ARG 22 -0.529 7.881 7.047 174 HA ARG 22 HA ARG 22 0.644 9.143 9.410 175 HB2 ARG 22 HB2 ARG 22 2.192 9.615 7.556 176 HB3 ARG 22 HB1 ARG 22 0.865 10.288 6.619 177 HG2 ARG 22 HG2 ARG 22 2.157 12.074 7.566 178 HG3 ARG 22 HG1 ARG 22 0.574 12.030 8.345 179 HD2 ARG 22 HD1 ARG 22 2.341 12.394 9.981 180 HD3 ARG 22 HD2 ARG 22 1.540 10.846 10.250 181 HE ARG 22 HE ARG 22 3.767 10.403 8.625 182 HH11 ARG 22 HH11 ARG 22 4.498 10.763 12.546 183 HH12 ARG 22 HH12 ARG 22 3.029 11.397 11.881 184 HH21 ARG 22 HH21 ARG 22 6.018 9.723 11.187 185 HH22 ARG 22 HH22 ARG 22 5.704 9.566 9.491 Start of MODEL 12 1 H1 ACE 0 HA1 ACE 0 4.189 1.784 13.047 2 H2 ACE 0 HA2 ACE 0 3.683 3.006 14.212 3 H3 ACE 0 HA3 ACE 0 5.287 3.124 13.493 4 H MET 1 HN MET 1 5.415 4.683 12.065 5 HA MET 1 HA MET 1 3.070 5.733 10.766 6 HB2 MET 1 HB2 MET 1 5.087 7.079 11.580 7 HB3 MET 1 HB1 MET 1 5.931 6.470 10.162 8 HG2 MET 1 HG1 MET 1 5.069 8.664 9.713 9 HG3 MET 1 HG2 MET 1 4.212 7.479 8.730 10 HE1 MET 1 HE1 MET 1 2.333 9.269 8.203 11 HE2 MET 1 HE2 MET 1 3.167 10.465 9.194 12 HE3 MET 1 HE3 MET 1 1.447 10.157 9.443 13 H ASN 2 HN ASN 2 2.225 4.403 9.236 14 HA ASN 2 HA ASN 2 3.987 3.037 7.376 15 HB2 ASN 2 HB2 ASN 2 2.162 1.705 8.119 16 HB3 ASN 2 HB1 ASN 2 0.997 2.980 7.774 17 HD21 ASN 2 HD21 ASN 2 3.608 2.207 5.585 18 HD22 ASN 2 HD22 ASN 2 2.625 1.510 4.346 19 H TRP 3 HN TRP 3 4.366 3.577 5.362 20 HA TRP 3 HA TRP 3 2.727 5.044 3.645 21 HB2 TRP 3 HB2 TRP 3 4.086 7.124 3.466 22 HB3 TRP 3 HB1 TRP 3 3.170 6.998 4.969 23 HD1 TRP 3 HD1 TRP 3 4.546 6.710 7.201 24 HE1 TRP 3 HE1 TRP 3 7.008 7.161 7.795 25 HE3 TRP 3 HE3 TRP 3 6.459 6.876 2.500 26 HZ2 TRP 3 HZ2 TRP 3 9.437 7.536 6.420 27 HZ3 TRP 3 HZ3 TRP 3 8.869 7.277 2.207 28 HH2 TRP 3 HH2 TRP 3 10.332 7.594 4.135 29 H THR 4 HN THR 4 5.883 4.028 4.640 30 HA THR 4 HA THR 4 7.666 4.367 2.805 31 HB THR 4 HB THR 4 6.884 1.547 3.570 32 HG1 THR 4 HG1 THR 4 8.308 3.591 4.908 33 HG21 THR 4 HG21 THR 4 9.256 1.040 3.236 34 HG22 THR 4 HG22 THR 4 9.543 2.702 2.720 35 HG23 THR 4 HG23 THR 4 8.522 1.641 1.750 36 H GLY 5 HN GLY 5 6.691 5.087 0.867 37 HA2 GLY 5 HA1 GLY 5 6.799 3.524 -1.328 38 HA3 GLY 5 HA2 GLY 5 5.165 3.244 -0.742 39 H LEU 6 HN LEU 6 5.618 6.263 0.239 40 HA LEU 6 HA LEU 6 4.130 7.384 -1.940 41 HB2 LEU 6 HB1 LEU 6 4.397 9.506 -0.559 42 HB3 LEU 6 HB2 LEU 6 3.479 8.184 0.133 43 HG LEU 6 HG LEU 6 5.565 7.525 1.384 44 HD11 LEU 6 HD11 LEU 6 6.513 10.228 0.456 45 HD12 LEU 6 HD12 LEU 6 7.216 8.668 0.029 46 HD13 LEU 6 HD13 LEU 6 7.285 9.240 1.697 47 HD21 LEU 6 HD21 LEU 6 4.467 10.259 1.987 48 HD22 LEU 6 HD22 LEU 6 5.298 9.188 3.119 49 HD23 LEU 6 HD23 LEU 6 3.729 8.727 2.454 50 H TYR 7 HN TYR 7 7.110 6.620 -2.129 51 HA TYR 7 HA TYR 7 7.907 9.077 -3.494 52 HB2 TYR 7 HB2 TYR 7 10.285 8.523 -2.832 53 HB3 TYR 7 HB1 TYR 7 9.229 9.074 -1.535 54 HD1 TYR 7 HD1 TYR 7 7.861 7.028 -0.430 55 HD2 TYR 7 HD2 TYR 7 11.684 6.765 -2.278 56 HE1 TYR 7 HE1 TYR 7 8.315 5.015 0.815 57 HE2 TYR 7 HE2 TYR 7 12.164 4.717 -0.996 58 HH TYR 7 HH TYR 7 11.410 3.633 1.089 59 H THR 8 HN THR 8 7.873 5.596 -3.435 60 HA THR 8 HA THR 8 8.598 5.580 -6.261 61 HB THR 8 HB THR 8 10.159 3.687 -5.974 62 HG1 THR 8 HG1 THR 8 9.165 3.407 -3.665 63 HG21 THR 8 HG21 THR 8 12.047 4.970 -5.073 64 HG22 THR 8 HG22 THR 8 10.923 6.155 -4.410 65 HG23 THR 8 HG23 THR 8 11.059 5.951 -6.156 66 H LEU 9 HN LEU 9 6.318 4.871 -4.240 67 HA LEU 9 HA LEU 9 5.439 2.546 -5.746 68 HB2 LEU 9 HB1 LEU 9 5.681 2.550 -2.749 69 HB3 LEU 9 HB2 LEU 9 4.705 1.398 -3.635 70 HG LEU 9 HG LEU 9 7.689 1.729 -3.961 71 HD11 LEU 9 HD21 LEU 9 7.853 -0.386 -2.751 72 HD12 LEU 9 HD22 LEU 9 6.111 -0.367 -2.481 73 HD13 LEU 9 HD23 LEU 9 7.130 0.875 -1.754 74 HD21 LEU 9 HD11 LEU 9 5.786 -0.360 -5.016 75 HD22 LEU 9 HD12 LEU 9 7.540 -0.376 -5.196 76 HD23 LEU 9 HD13 LEU 9 6.586 0.892 -5.966 77 H LEU 10 HN LEU 10 4.805 5.489 -4.936 78 HA LEU 10 HA LEU 10 2.469 5.882 -3.676 79 HB2 LEU 10 HB1 LEU 10 3.229 7.032 -6.358 80 HB3 LEU 10 HB2 LEU 10 1.964 7.666 -5.324 81 HG LEU 10 HG LEU 10 3.762 8.031 -3.565 82 HD11 LEU 10 HD21 LEU 10 5.411 7.060 -5.827 83 HD12 LEU 10 HD22 LEU 10 5.654 6.884 -4.083 84 HD13 LEU 10 HD23 LEU 10 6.038 8.410 -4.882 85 HD21 LEU 10 HD11 LEU 10 2.795 9.848 -4.865 86 HD22 LEU 10 HD12 LEU 10 3.956 9.552 -6.159 87 HD23 LEU 10 HD13 LEU 10 4.515 10.119 -4.585 88 H SER 11 HN SER 11 2.398 5.494 -7.208 89 HA SER 11 HA SER 11 -0.331 4.589 -7.119 90 HB2 SER 11 HB2 SER 11 -0.115 4.433 -9.577 91 HB3 SER 11 HB1 SER 11 0.439 5.994 -8.973 92 HG SER 11 HG SER 11 2.464 5.490 -9.459 93 H ARG 12 HN ARG 12 2.464 3.097 -6.410 94 HA ARG 12 HA ARG 12 1.692 0.517 -7.577 95 HB2 ARG 12 HB1 ARG 12 4.296 1.272 -6.244 96 HB3 ARG 12 HB2 ARG 12 3.957 -0.219 -7.111 97 HG2 ARG 12 HG1 ARG 12 3.748 0.999 -9.191 98 HG3 ARG 12 HG2 ARG 12 3.989 2.528 -8.342 99 HD2 ARG 12 HD2 ARG 12 6.047 1.822 -9.422 100 HD3 ARG 12 HD1 ARG 12 6.228 1.797 -7.668 101 HE ARG 12 HE ARG 12 5.480 -0.751 -8.338 102 HH11 ARG 12 HH11 ARG 12 9.207 0.113 -9.522 103 HH12 ARG 12 HH12 ARG 12 8.077 1.394 -9.233 104 HH21 ARG 12 HH21 ARG 12 6.960 -2.442 -8.718 105 HH22 ARG 12 HH22 ARG 12 8.572 -2.068 -9.230 106 H VAL 13 HN VAL 13 0.714 2.030 -5.057 107 HA VAL 13 HA VAL 13 1.477 0.528 -2.817 108 HB VAL 13 HB VAL 13 -0.686 1.448 -1.868 109 HG11 VAL 13 HG11 VAL 13 0.218 3.708 -1.682 110 HG12 VAL 13 HG12 VAL 13 1.341 3.354 -2.994 111 HG13 VAL 13 HG13 VAL 13 1.465 2.481 -1.467 112 HG21 VAL 13 HG21 VAL 13 -1.751 3.249 -3.110 113 HG22 VAL 13 HG22 VAL 13 -1.875 1.717 -3.975 114 HG23 VAL 13 HG23 VAL 13 -0.696 2.923 -4.484 115 H ASN 14 HN ASN 14 -1.787 0.452 -2.664 116 HA ASN 14 HA ASN 14 -3.327 -1.198 -2.549 117 HB2 ASN 14 HB1 ASN 14 -1.842 -2.231 -4.975 118 HB3 ASN 14 HB2 ASN 14 -3.444 -2.756 -4.462 119 HD21 ASN 14 HD21 ASN 14 -1.579 -0.178 -5.851 120 HD22 ASN 14 HD22 ASN 14 -2.915 0.746 -6.437 121 H ARG 15 HN ARG 15 -0.721 -1.498 -1.169 122 HA ARG 15 HA ARG 15 0.300 -2.984 0.208 123 HB2 ARG 15 HB1 ARG 15 -1.990 -3.618 0.831 124 HB3 ARG 15 HB2 ARG 15 -2.034 -4.773 -0.494 125 HG2 ARG 15 HG2 ARG 15 -0.282 -6.081 0.541 126 HG3 ARG 15 HG1 ARG 15 -0.132 -4.891 1.837 127 HD2 ARG 15 HD2 ARG 15 -1.449 -6.853 2.517 128 HD3 ARG 15 HD1 ARG 15 -2.386 -5.362 2.577 129 HE ARG 15 HE ARG 15 -2.755 -6.613 0.081 130 HH11 ARG 15 HH11 ARG 15 -3.589 -6.985 3.444 131 HH12 ARG 15 HH12 ARG 15 -5.064 -7.832 3.117 132 HH21 ARG 15 HH21 ARG 15 -5.693 -8.253 0.957 133 HH22 ARG 15 HH22 ARG 15 -4.696 -7.726 -0.358 134 H HIS 16 HN HIS 16 -1.073 -5.449 -1.933 135 HA HIS 16 HA HIS 16 1.564 -6.520 -2.408 136 HB2 HIS 16 HB2 HIS 16 -1.161 -7.379 -3.399 137 HB3 HIS 16 HB1 HIS 16 0.333 -8.251 -3.726 138 HD1 HIS 16 HD1 HIS 16 -2.378 -8.039 -1.338 139 HD2 HIS 16 HD2 HIS 16 1.609 -9.209 -1.243 140 HE1 HIS 16 HE1 HIS 16 -2.130 -9.416 0.752 141 HE2 HIS 16 HE2 HIS 16 0.290 -10.114 0.791 142 H SER 17 HN SER 17 -1.052 -5.889 -4.737 143 HA SER 17 HA SER 17 -1.047 -5.069 -6.856 144 HB2 SER 17 HB1 SER 17 -0.309 -3.004 -5.733 145 HB3 SER 17 HB2 SER 17 1.370 -3.519 -5.891 146 HG SER 17 HG SER 17 0.507 -2.035 -7.549 147 H THR 18 HN THR 18 0.899 -7.322 -5.918 148 HA THR 18 HA THR 18 2.690 -7.298 -8.245 149 HB THR 18 HB THR 18 3.833 -7.695 -6.146 150 HG1 THR 18 HG1 THR 18 4.292 -9.005 -8.150 151 HG21 THR 18 HG21 THR 18 3.343 -9.667 -4.770 152 HG22 THR 18 HG22 THR 18 1.973 -10.053 -5.812 153 HG23 THR 18 HG23 THR 18 1.959 -8.576 -4.848 154 H ALA 19 HN ALA 19 -0.009 -8.964 -6.818 155 HA ALA 19 HA ALA 19 0.092 -11.022 -8.911 156 HB1 ALA 19 HB1 ALA 19 -0.091 -11.831 -6.606 157 HB2 ALA 19 HB2 ALA 19 -1.510 -12.260 -7.559 158 HB3 ALA 19 HB3 ALA 19 -1.591 -10.926 -6.409 159 H ILE 20 HN ILE 20 -1.051 -10.619 -10.678 160 HA ILE 20 HA ILE 20 -3.032 -8.590 -10.833 161 HB ILE 20 HB ILE 20 -3.446 -9.450 -13.120 162 HG12 ILE 20 HG11 ILE 20 -1.322 -11.494 -12.428 163 HG13 ILE 20 HG12 ILE 20 -3.040 -11.850 -12.586 164 HG21 ILE 20 HG21 ILE 20 -0.540 -9.109 -12.386 165 HG22 ILE 20 HG22 ILE 20 -1.692 -7.813 -12.711 166 HG23 ILE 20 HG23 ILE 20 -1.223 -8.919 -14.002 167 HD11 ILE 20 HD11 ILE 20 -2.962 -11.189 -14.930 168 HD12 ILE 20 HD12 ILE 20 -1.817 -12.484 -14.581 169 HD13 ILE 20 HD13 ILE 20 -1.244 -10.828 -14.772 170 H GLY 21 HN GLY 21 -5.267 -8.779 -11.201 171 HA2 GLY 21 HA1 GLY 21 -7.311 -9.955 -11.349 172 HA3 GLY 21 HA2 GLY 21 -6.491 -11.405 -10.791 173 H ARG 22 HN ARG 22 -6.875 -12.012 -8.772 174 HA ARG 22 HA ARG 22 -8.553 -10.494 -7.068 175 HB2 ARG 22 HB1 ARG 22 -7.958 -12.301 -5.378 176 HB3 ARG 22 HB2 ARG 22 -8.713 -12.840 -6.871 177 HG2 ARG 22 HG1 ARG 22 -6.496 -13.452 -7.747 178 HG3 ARG 22 HG2 ARG 22 -5.779 -12.972 -6.206 179 HD2 ARG 22 HD2 ARG 22 -6.097 -15.376 -6.277 180 HD3 ARG 22 HD1 ARG 22 -7.143 -14.653 -5.056 181 HE ARG 22 HE ARG 22 -8.761 -14.769 -7.197 182 HH11 ARG 22 HH11 ARG 22 -6.693 -17.139 -5.697 183 HH12 ARG 22 HH12 ARG 22 -7.687 -18.482 -6.150 184 HH21 ARG 22 HH21 ARG 22 -10.076 -16.532 -7.797 185 HH22 ARG 22 HH22 ARG 22 -9.611 -18.138 -7.342 Start of MODEL 13 1 H1 ACE 0 HA1 ACE 0 2.958 3.143 13.604 2 H2 ACE 0 HA2 ACE 0 3.148 1.494 13.014 3 H3 ACE 0 HA3 ACE 0 1.567 2.264 12.899 4 H MET 1 HN MET 1 4.937 2.675 11.851 5 HA MET 1 HA MET 1 4.014 4.171 9.520 6 HB2 MET 1 HB1 MET 1 6.774 3.616 10.613 7 HB3 MET 1 HB2 MET 1 6.485 4.466 9.102 8 HG2 MET 1 HG1 MET 1 6.887 6.079 10.801 9 HG3 MET 1 HG2 MET 1 5.181 6.156 10.365 10 HE1 MET 1 HE1 MET 1 5.148 7.030 14.184 11 HE2 MET 1 HE2 MET 1 4.675 7.552 12.568 12 HE3 MET 1 HE3 MET 1 6.382 7.478 13.007 13 H ASN 2 HN ASN 2 3.504 3.097 7.743 14 HA ASN 2 HA ASN 2 5.140 0.782 6.965 15 HB2 ASN 2 HB2 ASN 2 3.089 -0.136 7.887 16 HB3 ASN 2 HB1 ASN 2 2.119 0.939 6.885 17 HD21 ASN 2 HD21 ASN 2 2.292 0.662 4.538 18 HD22 ASN 2 HD22 ASN 2 2.567 -0.923 3.907 19 H TRP 3 HN TRP 3 3.750 3.745 6.160 20 HA TRP 3 HA TRP 3 2.904 3.744 3.636 21 HB2 TRP 3 HB1 TRP 3 4.069 5.910 3.284 22 HB3 TRP 3 HB2 TRP 3 3.153 5.812 4.782 23 HD1 TRP 3 HD1 TRP 3 4.661 5.519 7.070 24 HE1 TRP 3 HE1 TRP 3 6.998 6.460 7.606 25 HE3 TRP 3 HE3 TRP 3 6.226 6.366 2.342 26 HZ2 TRP 3 HZ2 TRP 3 9.229 7.442 6.158 27 HZ3 TRP 3 HZ3 TRP 3 8.477 7.307 1.963 28 HH2 TRP 3 HH2 TRP 3 9.950 7.827 3.842 29 H THR 4 HN THR 4 6.385 4.224 4.151 30 HA THR 4 HA THR 4 8.001 4.078 2.481 31 HB THR 4 HB THR 4 7.345 1.159 2.874 32 HG1 THR 4 HG1 THR 4 8.279 3.088 4.698 33 HG21 THR 4 HG21 THR 4 9.195 1.651 1.353 34 HG22 THR 4 HG22 THR 4 9.792 0.918 2.841 35 HG23 THR 4 HG23 THR 4 9.956 2.655 2.588 36 H GLY 5 HN GLY 5 5.585 4.586 1.146 37 HA2 GLY 5 HA1 GLY 5 6.135 3.450 -1.422 38 HA3 GLY 5 HA2 GLY 5 4.672 2.786 -0.705 39 H LEU 6 HN LEU 6 5.648 6.075 -0.091 40 HA LEU 6 HA LEU 6 3.431 7.014 -1.796 41 HB2 LEU 6 HB2 LEU 6 3.432 8.994 -0.205 42 HB3 LEU 6 HB1 LEU 6 2.817 7.474 0.414 43 HG LEU 6 HG LEU 6 5.162 7.123 1.383 44 HD11 LEU 6 HD11 LEU 6 6.403 9.189 1.877 45 HD12 LEU 6 HD12 LEU 6 5.301 10.079 0.823 46 HD13 LEU 6 HD13 LEU 6 6.346 8.827 0.151 47 HD21 LEU 6 HD21 LEU 6 3.188 7.635 2.728 48 HD22 LEU 6 HD22 LEU 6 3.472 9.358 2.479 49 HD23 LEU 6 HD23 LEU 6 4.645 8.392 3.376 50 H TYR 7 HN TYR 7 6.451 6.694 -2.221 51 HA TYR 7 HA TYR 7 6.847 9.336 -3.377 52 HB2 TYR 7 HB1 TYR 7 9.261 9.237 -2.698 53 HB3 TYR 7 HB2 TYR 7 8.122 9.427 -1.368 54 HD1 TYR 7 HD1 TYR 7 7.191 6.908 -0.671 55 HD2 TYR 7 HD2 TYR 7 11.068 7.910 -2.082 56 HE1 TYR 7 HE1 TYR 7 8.068 4.929 0.395 57 HE2 TYR 7 HE2 TYR 7 11.985 5.905 -0.984 58 HH TYR 7 HH TYR 7 11.391 4.385 0.870 59 H THR 8 HN THR 8 8.097 6.007 -3.284 60 HA THR 8 HA THR 8 8.810 6.294 -6.132 61 HB THR 8 HB THR 8 10.381 4.424 -5.804 62 HG1 THR 8 HG1 THR 8 9.150 3.619 -3.907 63 HG21 THR 8 HG21 THR 8 11.338 6.599 -5.623 64 HG22 THR 8 HG22 THR 8 11.999 5.639 -4.299 65 HG23 THR 8 HG23 THR 8 10.714 6.806 -3.988 66 H LEU 9 HN LEU 9 6.317 5.303 -4.509 67 HA LEU 9 HA LEU 9 5.847 3.017 -6.257 68 HB2 LEU 9 HB2 LEU 9 5.241 3.046 -3.316 69 HB3 LEU 9 HB1 LEU 9 4.776 1.777 -4.434 70 HG LEU 9 HG LEU 9 7.639 2.549 -3.863 71 HD11 LEU 9 HD21 LEU 9 6.627 1.693 -1.844 72 HD12 LEU 9 HD22 LEU 9 7.731 0.499 -2.525 73 HD13 LEU 9 HD23 LEU 9 5.990 0.306 -2.725 74 HD21 LEU 9 HD11 LEU 9 7.298 1.492 -6.029 75 HD22 LEU 9 HD12 LEU 9 6.437 0.161 -5.256 76 HD23 LEU 9 HD13 LEU 9 8.153 0.412 -4.928 77 H LEU 10 HN LEU 10 4.260 4.932 -3.783 78 HA LEU 10 HA LEU 10 2.104 5.679 -3.585 79 HB2 LEU 10 HB1 LEU 10 2.742 6.476 -6.422 80 HB3 LEU 10 HB2 LEU 10 1.423 7.131 -5.470 81 HG LEU 10 HG LEU 10 3.161 7.911 -3.806 82 HD11 LEU 10 HD21 LEU 10 5.446 8.245 -4.953 83 HD12 LEU 10 HD22 LEU 10 4.951 6.894 -5.972 84 HD13 LEU 10 HD23 LEU 10 5.075 6.682 -4.223 85 HD21 LEU 10 HD11 LEU 10 3.287 9.029 -6.604 86 HD22 LEU 10 HD12 LEU 10 3.780 9.872 -5.135 87 HD23 LEU 10 HD13 LEU 10 2.088 9.435 -5.376 88 H SER 11 HN SER 11 1.742 5.040 -7.031 89 HA SER 11 HA SER 11 -0.599 3.412 -6.463 90 HB2 SER 11 HB1 SER 11 0.568 4.346 -9.100 91 HB3 SER 11 HB2 SER 11 -0.972 3.507 -8.906 92 HG SER 11 HG SER 11 -0.520 6.097 -8.749 93 H ARG 12 HN ARG 12 2.274 2.578 -6.023 94 HA ARG 12 HA ARG 12 2.130 0.029 -7.477 95 HB2 ARG 12 HB2 ARG 12 3.884 1.524 -8.423 96 HB3 ARG 12 HB1 ARG 12 4.653 1.572 -6.845 97 HG2 ARG 12 HG2 ARG 12 4.966 -0.889 -6.986 98 HG3 ARG 12 HG1 ARG 12 4.337 -0.825 -8.634 99 HD2 ARG 12 HD2 ARG 12 6.139 0.706 -9.262 100 HD3 ARG 12 HD1 ARG 12 6.767 0.648 -7.614 101 HE ARG 12 HE ARG 12 6.632 -1.969 -8.547 102 HH11 ARG 12 HH11 ARG 12 8.334 0.980 -9.290 103 HH12 ARG 12 HH12 ARG 12 9.737 0.167 -9.901 104 HH21 ARG 12 HH21 ARG 12 8.474 -3.047 -9.349 105 HH22 ARG 12 HH22 ARG 12 9.817 -2.121 -9.934 106 H VAL 13 HN VAL 13 1.800 1.397 -4.612 107 HA VAL 13 HA VAL 13 3.407 -0.416 -3.025 108 HB VAL 13 HB VAL 13 3.100 1.938 -2.312 109 HG11 VAL 13 HG21 VAL 13 0.280 1.168 -1.632 110 HG12 VAL 13 HG22 VAL 13 0.713 2.027 -3.108 111 HG13 VAL 13 HG23 VAL 13 1.028 2.762 -1.537 112 HG21 VAL 13 HG11 VAL 13 3.652 0.167 -0.691 113 HG22 VAL 13 HG12 VAL 13 1.929 -0.052 -0.379 114 HG23 VAL 13 HG13 VAL 13 2.713 1.477 0.026 115 H ASN 14 HN ASN 14 0.585 -0.647 -4.626 116 HA ASN 14 HA ASN 14 -1.226 -2.021 -4.548 117 HB2 ASN 14 HB1 ASN 14 0.516 -3.593 -2.637 118 HB3 ASN 14 HB2 ASN 14 -0.936 -4.200 -3.429 119 HD21 ASN 14 HD21 ASN 14 2.597 -3.976 -5.405 120 HD22 ASN 14 HD22 ASN 14 2.384 -3.277 -3.840 121 H ARG 15 HN ARG 15 -0.562 0.033 -2.311 122 HA ARG 15 HA ARG 15 -1.558 0.910 -0.481 123 HB2 ARG 15 HB2 ARG 15 -3.884 -0.801 -1.381 124 HB3 ARG 15 HB1 ARG 15 -3.979 0.514 -0.218 125 HG2 ARG 15 HG1 ARG 15 -3.152 0.808 -3.099 126 HG3 ARG 15 HG2 ARG 15 -4.756 1.165 -2.454 127 HD2 ARG 15 HD2 ARG 15 -2.179 2.513 -1.655 128 HD3 ARG 15 HD1 ARG 15 -3.429 3.198 -2.693 129 HE ARG 15 HE ARG 15 -4.647 2.497 -0.299 130 HH11 ARG 15 HH11 ARG 15 -2.491 5.869 -0.171 131 HH12 ARG 15 HH12 ARG 15 -2.184 4.698 -1.409 132 HH21 ARG 15 HH21 ARG 15 -4.125 5.491 1.389 133 HH22 ARG 15 HH22 ARG 15 -5.057 4.033 1.335 134 H HIS 16 HN HIS 16 -3.370 -2.106 -0.220 135 HA HIS 16 HA HIS 16 -1.702 -2.915 2.051 136 HB2 HIS 16 HB1 HIS 16 -3.733 -3.422 3.378 137 HB3 HIS 16 HB2 HIS 16 -3.564 -1.703 3.035 138 HD1 HIS 16 HD1 HIS 16 -5.372 -0.596 1.620 139 HD2 HIS 16 HD2 HIS 16 -5.872 -4.703 2.024 140 HE1 HIS 16 HE1 HIS 16 -7.677 -1.083 0.741 141 HE2 HIS 16 HE2 HIS 16 -7.958 -3.574 0.994 142 H SER 17 HN SER 17 -1.715 -5.135 2.512 143 HA SER 17 HA SER 17 -3.245 -6.888 0.751 144 HB2 SER 17 HB2 SER 17 -1.229 -8.172 0.122 145 HB3 SER 17 HB1 SER 17 -1.156 -6.512 -0.469 146 HG SER 17 HG SER 17 0.802 -6.929 0.451 147 H THR 18 HN THR 18 -4.066 -8.520 1.879 148 HA THR 18 HA THR 18 -3.327 -8.925 4.618 149 HB THR 18 HB THR 18 -5.657 -9.159 3.974 150 HG1 THR 18 HG1 THR 18 -4.380 -10.783 5.496 151 HG21 THR 18 HG21 THR 18 -6.414 -11.032 2.584 152 HG22 THR 18 HG22 THR 18 -4.738 -11.499 2.298 153 HG23 THR 18 HG23 THR 18 -5.341 -9.959 1.685 154 H ALA 19 HN ALA 19 -2.149 -10.098 1.698 155 HA ALA 19 HA ALA 19 -0.644 -11.703 1.132 156 HB1 ALA 19 HB1 ALA 19 0.885 -12.513 2.837 157 HB2 ALA 19 HB2 ALA 19 -0.185 -11.914 4.105 158 HB3 ALA 19 HB3 ALA 19 0.618 -10.779 3.022 159 H ILE 20 HN ILE 20 -1.642 -13.397 0.245 160 HA ILE 20 HA ILE 20 -3.272 -15.184 1.839 161 HB ILE 20 HB ILE 20 -3.701 -16.353 -0.299 162 HG12 ILE 20 HG12 ILE 20 -1.992 -14.172 -1.517 163 HG13 ILE 20 HG11 ILE 20 -1.488 -15.848 -1.330 164 HG21 ILE 20 HG21 ILE 20 -4.082 -13.363 -0.398 165 HG22 ILE 20 HG22 ILE 20 -5.137 -14.519 0.415 166 HG23 ILE 20 HG23 ILE 20 -4.983 -14.549 -1.341 167 HD11 ILE 20 HD11 ILE 20 -3.788 -14.869 -3.003 168 HD12 ILE 20 HD12 ILE 20 -3.303 -16.553 -2.805 169 HD13 ILE 20 HD13 ILE 20 -2.216 -15.409 -3.594 170 H GLY 21 HN GLY 21 -0.239 -14.971 2.048 171 HA2 GLY 21 HA2 GLY 21 0.259 -17.872 1.852 172 HA3 GLY 21 HA1 GLY 21 1.461 -16.717 1.298 173 H ARG 22 HN ARG 22 1.097 -14.813 3.394 174 HA ARG 22 HA ARG 22 1.967 -14.307 5.432 175 HB2 ARG 22 HB1 ARG 22 -0.011 -15.563 6.197 176 HB3 ARG 22 HB2 ARG 22 0.926 -17.050 6.164 177 HG2 ARG 22 HG1 ARG 22 2.405 -16.166 7.891 178 HG3 ARG 22 HG2 ARG 22 1.473 -14.666 7.922 179 HD2 ARG 22 HD1 ARG 22 0.818 -16.134 9.752 180 HD3 ARG 22 HD2 ARG 22 -0.512 -15.911 8.615 181 HE ARG 22 HE ARG 22 0.887 -18.213 7.878 182 HH11 ARG 22 HH11 ARG 22 -1.106 -17.052 10.491 183 HH12 ARG 22 HH12 ARG 22 -1.708 -18.624 10.899 184 HH21 ARG 22 HH21 ARG 22 0.099 -20.285 8.411 185 HH22 ARG 22 HH22 ARG 22 -1.024 -20.461 9.717 Start of MODEL 14 1 H1 ACE 0 HA1 ACE 0 3.539 0.443 12.521 2 H2 ACE 0 HA2 ACE 0 4.165 1.786 13.475 3 H3 ACE 0 HA3 ACE 0 5.200 0.388 13.186 4 H MET 1 HN MET 1 3.177 2.524 11.180 5 HA MET 1 HA MET 1 3.587 3.610 9.228 6 HB2 MET 1 HB1 MET 1 6.374 3.648 10.386 7 HB3 MET 1 HB2 MET 1 5.928 4.498 8.914 8 HG2 MET 1 HG2 MET 1 5.903 6.048 10.720 9 HG3 MET 1 HG1 MET 1 4.239 5.761 10.213 10 HE1 MET 1 HE1 MET 1 3.406 6.892 12.472 11 HE2 MET 1 HE2 MET 1 5.072 7.135 12.999 12 HE3 MET 1 HE3 MET 1 3.911 6.361 14.077 13 H ASN 2 HN ASN 2 3.111 2.093 7.707 14 HA ASN 2 HA ASN 2 5.318 0.376 6.779 15 HB2 ASN 2 HB1 ASN 2 3.367 -0.899 7.505 16 HB3 ASN 2 HB2 ASN 2 2.329 0.037 6.434 17 HD21 ASN 2 HD21 ASN 2 3.341 -1.623 3.481 18 HD22 ASN 2 HD22 ASN 2 2.744 -0.130 4.115 19 H TRP 3 HN TRP 3 3.604 3.151 6.022 20 HA TRP 3 HA TRP 3 2.885 3.201 3.465 21 HB2 TRP 3 HB1 TRP 3 3.833 5.489 3.265 22 HB3 TRP 3 HB2 TRP 3 2.879 5.227 4.720 23 HD1 TRP 3 HD1 TRP 3 4.297 5.030 7.055 24 HE1 TRP 3 HE1 TRP 3 6.524 6.142 7.720 25 HE3 TRP 3 HE3 TRP 3 6.009 6.118 2.424 26 HZ2 TRP 3 HZ2 TRP 3 8.731 7.337 6.404 27 HZ3 TRP 3 HZ3 TRP 3 8.190 7.246 2.175 28 HH2 TRP 3 HH2 TRP 3 9.524 7.837 4.134 29 H THR 4 HN THR 4 6.278 3.883 4.260 30 HA THR 4 HA THR 4 7.988 4.033 2.658 31 HB THR 4 HB THR 4 7.615 1.049 2.902 32 HG1 THR 4 HG1 THR 4 8.268 2.984 4.840 33 HG21 THR 4 HG21 THR 4 10.072 2.808 2.811 34 HG22 THR 4 HG22 THR 4 9.480 1.786 1.501 35 HG23 THR 4 HG23 THR 4 10.072 1.054 2.992 36 H GLY 5 HN GLY 5 5.755 4.476 1.133 37 HA2 GLY 5 HA1 GLY 5 6.542 3.504 -1.410 38 HA3 GLY 5 HA2 GLY 5 5.125 2.631 -0.838 39 H LEU 6 HN LEU 6 5.578 5.959 0.061 40 HA LEU 6 HA LEU 6 3.373 6.698 -1.752 41 HB2 LEU 6 HB1 LEU 6 3.054 8.591 -0.105 42 HB3 LEU 6 HB2 LEU 6 2.617 6.982 0.429 43 HG LEU 6 HG LEU 6 4.943 6.896 1.496 44 HD11 LEU 6 HD11 LEU 6 5.884 9.080 2.124 45 HD12 LEU 6 HD12 LEU 6 4.725 9.864 1.047 46 HD13 LEU 6 HD13 LEU 6 5.952 8.782 0.386 47 HD21 LEU 6 HD21 LEU 6 2.937 8.848 2.592 48 HD22 LEU 6 HD22 LEU 6 4.188 8.003 3.507 49 HD23 LEU 6 HD23 LEU 6 2.869 7.094 2.766 50 H TYR 7 HN TYR 7 6.396 6.794 -2.109 51 HA TYR 7 HA TYR 7 6.556 9.610 -2.897 52 HB2 TYR 7 HB2 TYR 7 9.099 9.240 -2.719 53 HB3 TYR 7 HB1 TYR 7 8.181 9.412 -1.226 54 HD1 TYR 7 HD1 TYR 7 7.171 7.056 -0.415 55 HD2 TYR 7 HD2 TYR 7 10.719 7.578 -2.691 56 HE1 TYR 7 HE1 TYR 7 7.962 4.908 0.356 57 HE2 TYR 7 HE2 TYR 7 11.548 5.396 -1.903 58 HH TYR 7 HH TYR 7 11.181 3.862 -0.011 59 H THR 8 HN THR 8 7.578 6.326 -3.697 60 HA THR 8 HA THR 8 7.453 7.042 -6.528 61 HB THR 8 HB THR 8 9.526 5.759 -7.001 62 HG1 THR 8 HG1 THR 8 9.272 5.020 -4.493 63 HG21 THR 8 HG21 THR 8 9.888 8.092 -5.115 64 HG22 THR 8 HG22 THR 8 9.619 8.197 -6.856 65 HG23 THR 8 HG23 THR 8 11.104 7.477 -6.234 66 H LEU 9 HN LEU 9 6.294 5.208 -4.201 67 HA LEU 9 HA LEU 9 5.850 2.914 -5.983 68 HB2 LEU 9 HB1 LEU 9 6.420 2.900 -3.034 69 HB3 LEU 9 HB2 LEU 9 5.590 1.569 -3.806 70 HG LEU 9 HG LEU 9 7.868 0.940 -3.604 71 HD11 LEU 9 HD21 LEU 9 6.846 0.352 -5.737 72 HD12 LEU 9 HD22 LEU 9 8.576 0.648 -5.916 73 HD13 LEU 9 HD23 LEU 9 7.415 1.869 -6.435 74 HD21 LEU 9 HD11 LEU 9 8.708 3.272 -3.274 75 HD22 LEU 9 HD12 LEU 9 8.693 3.456 -5.028 76 HD23 LEU 9 HD13 LEU 9 9.731 2.245 -4.278 77 H LEU 10 HN LEU 10 4.407 5.490 -4.964 78 HA LEU 10 HA LEU 10 2.157 5.025 -3.541 79 HB2 LEU 10 HB1 LEU 10 2.341 6.582 -6.116 80 HB3 LEU 10 HB2 LEU 10 1.011 6.692 -4.980 81 HG LEU 10 HG LEU 10 2.718 7.446 -3.255 82 HD11 LEU 10 HD21 LEU 10 4.820 6.954 -3.985 83 HD12 LEU 10 HD22 LEU 10 4.688 8.621 -4.553 84 HD13 LEU 10 HD23 LEU 10 4.428 7.286 -5.676 85 HD21 LEU 10 HD11 LEU 10 2.722 9.747 -4.077 86 HD22 LEU 10 HD12 LEU 10 1.155 8.978 -4.328 87 HD23 LEU 10 HD13 LEU 10 2.268 9.175 -5.682 88 H SER 11 HN SER 11 2.163 4.751 -7.093 89 HA SER 11 HA SER 11 -0.205 3.077 -6.993 90 HB2 SER 11 HB1 SER 11 1.438 4.036 -9.353 91 HB3 SER 11 HB2 SER 11 -0.102 3.183 -9.461 92 HG SER 11 HG SER 11 -0.607 5.146 -7.879 93 H ARG 12 HN ARG 12 2.675 2.351 -6.143 94 HA ARG 12 HA ARG 12 2.747 -0.242 -7.528 95 HB2 ARG 12 HB2 ARG 12 5.124 1.372 -6.593 96 HB3 ARG 12 HB1 ARG 12 5.192 -0.203 -7.372 97 HG2 ARG 12 HG2 ARG 12 4.393 0.702 -9.430 98 HG3 ARG 12 HG1 ARG 12 4.050 2.259 -8.670 99 HD2 ARG 12 HD2 ARG 12 6.443 2.558 -8.220 100 HD3 ARG 12 HD1 ARG 12 6.778 1.011 -9.000 101 HE ARG 12 HE ARG 12 5.386 2.571 -10.830 102 HH11 ARG 12 HH11 ARG 12 9.257 3.503 -10.406 103 HH12 ARG 12 HH12 ARG 12 8.439 2.635 -9.150 104 HH21 ARG 12 HH21 ARG 12 8.129 4.117 -12.303 105 HH22 ARG 12 HH22 ARG 12 6.455 3.715 -12.487 106 H VAL 13 HN VAL 13 1.904 1.056 -4.769 107 HA VAL 13 HA VAL 13 3.224 -0.950 -3.080 108 HB VAL 13 HB VAL 13 3.572 1.412 -2.402 109 HG11 VAL 13 HG21 VAL 13 1.260 2.093 -3.191 110 HG12 VAL 13 HG22 VAL 13 1.824 2.793 -1.676 111 HG13 VAL 13 HG23 VAL 13 0.671 1.460 -1.656 112 HG21 VAL 13 HG11 VAL 13 1.924 -0.169 -0.443 113 HG22 VAL 13 HG12 VAL 13 3.084 1.105 -0.058 114 HG23 VAL 13 HG13 VAL 13 3.642 -0.415 -0.758 115 H ASN 14 HN ASN 14 0.383 -0.239 -4.609 116 HA ASN 14 HA ASN 14 -1.771 -0.973 -4.464 117 HB2 ASN 14 HB2 ASN 14 -0.308 -3.229 -3.089 118 HB3 ASN 14 HB1 ASN 14 -2.030 -3.291 -3.455 119 HD21 ASN 14 HD21 ASN 14 0.310 -1.727 -5.524 120 HD22 ASN 14 HD22 ASN 14 0.213 -2.868 -6.817 121 H ARG 15 HN ARG 15 -0.452 0.547 -2.157 122 HA ARG 15 HA ARG 15 -1.019 1.408 -0.141 123 HB2 ARG 15 HB2 ARG 15 -3.766 0.409 -0.925 124 HB3 ARG 15 HB1 ARG 15 -3.433 1.550 0.371 125 HG2 ARG 15 HG1 ARG 15 -2.519 3.130 -1.267 126 HG3 ARG 15 HG2 ARG 15 -2.900 1.989 -2.559 127 HD2 ARG 15 HD1 ARG 15 -4.617 3.703 -2.387 128 HD3 ARG 15 HD2 ARG 15 -5.270 2.117 -1.980 129 HE ARG 15 HE ARG 15 -4.495 3.250 0.409 130 HH11 ARG 15 HH11 ARG 15 -6.714 4.028 -2.163 131 HH12 ARG 15 HH12 ARG 15 -7.819 4.870 -1.128 132 HH21 ARG 15 HH21 ARG 15 -7.381 5.057 1.111 133 HH22 ARG 15 HH22 ARG 15 -5.943 4.357 1.777 134 H HIS 16 HN HIS 16 -2.601 0.736 1.915 135 HA HIS 16 HA HIS 16 -2.715 -0.609 3.744 136 HB2 HIS 16 HB1 HIS 16 -2.742 -2.794 1.651 137 HB3 HIS 16 HB2 HIS 16 -3.165 -3.011 3.347 138 HD1 HIS 16 HD1 HIS 16 -4.545 -1.957 0.111 139 HD2 HIS 16 HD2 HIS 16 -5.598 -1.672 4.120 140 HE1 HIS 16 HE1 HIS 16 -6.980 -1.327 0.124 141 HE2 HIS 16 HE2 HIS 16 -7.597 -1.162 2.562 142 H SER 17 HN SER 17 -1.648 -2.954 4.519 143 HA SER 17 HA SER 17 1.244 -2.491 4.224 144 HB2 SER 17 HB1 SER 17 0.422 -2.137 6.505 145 HB3 SER 17 HB2 SER 17 -0.272 -3.759 6.519 146 HG SER 17 HG SER 17 2.121 -3.105 7.271 147 H THR 18 HN THR 18 1.744 -3.815 2.534 148 HA THR 18 HA THR 18 2.378 -5.741 1.504 149 HB THR 18 HB THR 18 1.574 -7.231 4.003 150 HG1 THR 18 HG1 THR 18 3.555 -5.399 3.620 151 HG21 THR 18 HG21 THR 18 2.063 -8.656 2.094 152 HG22 THR 18 HG22 THR 18 3.357 -8.781 3.286 153 HG23 THR 18 HG23 THR 18 3.590 -7.814 1.830 154 H ALA 19 HN ALA 19 -0.733 -5.168 2.606 155 HA ALA 19 HA ALA 19 -2.802 -5.844 1.954 156 HB1 ALA 19 HB1 ALA 19 -3.059 -6.667 -0.321 157 HB2 ALA 19 HB2 ALA 19 -1.326 -6.980 -0.417 158 HB3 ALA 19 HB3 ALA 19 -1.917 -5.325 -0.269 159 H ILE 20 HN ILE 20 -4.022 -7.926 1.041 160 HA ILE 20 HA ILE 20 -4.695 -10.062 1.430 161 HB ILE 20 HB ILE 20 -1.773 -10.633 1.943 162 HG12 ILE 20 HG12 ILE 20 -3.387 -10.948 -0.600 163 HG13 ILE 20 HG11 ILE 20 -2.242 -9.646 -0.294 164 HG21 ILE 20 HG21 ILE 20 -4.066 -12.477 1.280 165 HG22 ILE 20 HG22 ILE 20 -3.229 -12.366 2.829 166 HG23 ILE 20 HG23 ILE 20 -2.372 -12.953 1.403 167 HD11 ILE 20 HD11 ILE 20 -1.585 -12.576 -0.458 168 HD12 ILE 20 HD12 ILE 20 -0.434 -11.281 -0.126 169 HD13 ILE 20 HD13 ILE 20 -1.252 -11.356 -1.687 170 H GLY 21 HN GLY 21 -5.718 -10.883 3.142 171 HA2 GLY 21 HA2 GLY 21 -5.830 -11.760 5.347 172 HA3 GLY 21 HA1 GLY 21 -4.418 -10.804 5.770 173 H ARG 22 HN ARG 22 -5.684 -10.204 7.662 174 HA ARG 22 HA ARG 22 -8.063 -8.659 7.377 175 HB2 ARG 22 HB2 ARG 22 -7.598 -8.086 9.815 176 HB3 ARG 22 HB1 ARG 22 -7.829 -9.787 9.432 177 HG2 ARG 22 HG1 ARG 22 -5.412 -10.127 9.460 178 HG3 ARG 22 HG2 ARG 22 -5.176 -8.419 9.837 179 HD2 ARG 22 HD2 ARG 22 -5.023 -9.786 11.848 180 HD3 ARG 22 HD1 ARG 22 -6.410 -8.699 11.923 181 HE ARG 22 HE ARG 22 -7.197 -11.203 10.882 182 HH11 ARG 22 HH11 ARG 22 -7.141 -10.761 14.862 183 HH12 ARG 22 HH12 ARG 22 -6.243 -9.669 13.862 184 HH21 ARG 22 HH21 ARG 22 -8.383 -12.645 12.192 185 HH22 ARG 22 HH22 ARG 22 -8.358 -12.452 13.913 Start of MODEL 15 1 H1 ACE 0 HA1 ACE 0 5.515 3.871 13.827 2 H2 ACE 0 HA2 ACE 0 6.763 2.945 12.997 3 H3 ACE 0 HA3 ACE 0 5.138 2.272 13.118 4 H MET 1 HN MET 1 3.395 3.647 12.157 5 HA MET 1 HA MET 1 2.438 4.582 10.319 6 HB2 MET 1 HB1 MET 1 3.894 6.517 11.157 7 HB3 MET 1 HB2 MET 1 5.017 6.080 9.875 8 HG2 MET 1 HG1 MET 1 3.611 7.884 9.145 9 HG3 MET 1 HG2 MET 1 3.237 6.430 8.221 10 HE1 MET 1 HE1 MET 1 1.347 8.997 8.300 11 HE2 MET 1 HE2 MET 1 -0.235 8.234 8.461 12 HE3 MET 1 HE3 MET 1 0.972 7.541 7.379 13 H ASN 2 HN ASN 2 2.183 2.947 8.872 14 HA ASN 2 HA ASN 2 4.468 2.073 7.291 15 HB2 ASN 2 HB1 ASN 2 2.789 0.443 8.261 16 HB3 ASN 2 HB2 ASN 2 1.628 1.065 7.093 17 HD21 ASN 2 HD21 ASN 2 3.851 -0.181 4.349 18 HD22 ASN 2 HD22 ASN 2 3.356 1.384 4.875 19 H TRP 3 HN TRP 3 4.900 2.756 5.353 20 HA TRP 3 HA TRP 3 2.941 3.462 3.426 21 HB2 TRP 3 HB1 TRP 3 3.739 5.825 3.119 22 HB3 TRP 3 HB2 TRP 3 2.767 5.547 4.559 23 HD1 TRP 3 HD1 TRP 3 4.118 5.516 6.926 24 HE1 TRP 3 HE1 TRP 3 6.251 6.771 7.627 25 HE3 TRP 3 HE3 TRP 3 5.934 6.586 2.308 26 HZ2 TRP 3 HZ2 TRP 3 8.422 8.050 6.364 27 HZ3 TRP 3 HZ3 TRP 3 8.057 7.830 2.120 28 HH2 TRP 3 HH2 TRP 3 9.278 8.543 4.113 29 H THR 4 HN THR 4 6.273 4.276 4.299 30 HA THR 4 HA THR 4 7.999 4.580 2.697 31 HB THR 4 HB THR 4 7.828 1.589 3.076 32 HG1 THR 4 HG1 THR 4 8.440 3.668 4.889 33 HG21 THR 4 HG21 THR 4 9.629 2.363 1.610 34 HG22 THR 4 HG22 THR 4 10.278 1.742 3.128 35 HG23 THR 4 HG23 THR 4 10.174 3.482 2.861 36 H GLY 5 HN GLY 5 6.104 5.018 0.984 37 HA2 GLY 5 HA1 GLY 5 6.933 3.701 -1.399 38 HA3 GLY 5 HA2 GLY 5 5.357 3.124 -0.876 39 H LEU 6 HN LEU 6 4.874 5.944 0.239 40 HA LEU 6 HA LEU 6 3.416 6.913 -1.972 41 HB2 LEU 6 HB2 LEU 6 3.128 8.947 -0.507 42 HB3 LEU 6 HB1 LEU 6 2.565 7.415 0.133 43 HG LEU 6 HG LEU 6 4.926 7.340 1.255 44 HD11 LEU 6 HD11 LEU 6 5.844 9.287 0.135 45 HD12 LEU 6 HD12 LEU 6 5.765 9.548 1.877 46 HD13 LEU 6 HD13 LEU 6 4.569 10.298 0.818 47 HD21 LEU 6 HD21 LEU 6 2.789 7.440 2.438 48 HD22 LEU 6 HD22 LEU 6 2.784 9.196 2.264 49 HD23 LEU 6 HD23 LEU 6 4.034 8.407 3.229 50 H TYR 7 HN TYR 7 6.495 6.829 -2.157 51 HA TYR 7 HA TYR 7 6.712 9.448 -3.419 52 HB2 TYR 7 HB1 TYR 7 9.079 9.614 -2.624 53 HB3 TYR 7 HB2 TYR 7 7.870 9.725 -1.348 54 HD1 TYR 7 HD1 TYR 7 7.164 7.203 -0.553 55 HD2 TYR 7 HD2 TYR 7 10.974 8.441 -1.963 56 HE1 TYR 7 HE1 TYR 7 8.176 5.358 0.617 57 HE2 TYR 7 HE2 TYR 7 12.028 6.567 -0.760 58 HH TYR 7 HH TYR 7 10.235 3.989 0.534 59 H THR 8 HN THR 8 7.534 6.082 -3.411 60 HA THR 8 HA THR 8 8.461 6.346 -6.171 61 HB THR 8 HB THR 8 10.371 4.865 -5.833 62 HG1 THR 8 HG1 THR 8 9.292 3.985 -3.797 63 HG21 THR 8 HG21 THR 8 11.824 6.382 -4.541 64 HG22 THR 8 HG22 THR 8 10.394 7.233 -3.958 65 HG23 THR 8 HG23 THR 8 10.793 7.255 -5.675 66 H LEU 9 HN LEU 9 6.303 5.080 -4.260 67 HA LEU 9 HA LEU 9 5.866 2.762 -5.940 68 HB2 LEU 9 HB1 LEU 9 6.201 2.534 -2.955 69 HB3 LEU 9 HB2 LEU 9 5.461 1.294 -3.945 70 HG LEU 9 HG LEU 9 8.302 2.264 -4.264 71 HD11 LEU 9 HD21 LEU 9 8.933 0.133 -3.249 72 HD12 LEU 9 HD22 LEU 9 7.232 -0.229 -2.955 73 HD13 LEU 9 HD23 LEU 9 7.999 1.130 -2.136 74 HD21 LEU 9 HD11 LEU 9 7.376 1.396 -6.326 75 HD22 LEU 9 HD12 LEU 9 6.816 -0.053 -5.492 76 HD23 LEU 9 HD13 LEU 9 8.543 0.255 -5.660 77 H LEU 10 HN LEU 10 4.695 5.436 -4.854 78 HA LEU 10 HA LEU 10 2.294 4.948 -3.546 79 HB2 LEU 10 HB2 LEU 10 1.545 7.083 -4.836 80 HB3 LEU 10 HB1 LEU 10 2.786 7.182 -3.605 81 HG LEU 10 HG LEU 10 3.525 6.871 -6.496 82 HD11 LEU 10 HD11 LEU 10 2.016 8.777 -6.372 83 HD12 LEU 10 HD12 LEU 10 3.676 9.302 -6.654 84 HD13 LEU 10 HD13 LEU 10 2.964 9.449 -5.046 85 HD21 LEU 10 HD21 LEU 10 4.947 7.060 -4.060 86 HD22 LEU 10 HD22 LEU 10 5.226 8.552 -4.959 87 HD23 LEU 10 HD23 LEU 10 5.587 6.995 -5.703 88 H SER 11 HN SER 11 2.999 5.039 -7.009 89 HA SER 11 HA SER 11 0.296 4.168 -7.643 90 HB2 SER 11 HB1 SER 11 2.680 4.685 -9.447 91 HB3 SER 11 HB2 SER 11 1.042 4.331 -9.997 92 HG SER 11 HG SER 11 1.291 6.427 -8.206 93 H ARG 12 HN ARG 12 2.554 2.664 -6.211 94 HA ARG 12 HA ARG 12 2.226 0.143 -7.672 95 HB2 ARG 12 HB2 ARG 12 4.796 1.145 -6.431 96 HB3 ARG 12 HB1 ARG 12 4.567 -0.441 -7.159 97 HG2 ARG 12 HG2 ARG 12 4.331 0.491 -9.325 98 HG3 ARG 12 HG1 ARG 12 4.207 2.129 -8.676 99 HD2 ARG 12 HD2 ARG 12 6.517 1.981 -7.873 100 HD3 ARG 12 HD1 ARG 12 6.639 0.349 -8.530 101 HE ARG 12 HE ARG 12 5.877 2.033 -10.610 102 HH11 ARG 12 HH11 ARG 12 8.606 1.564 -8.495 103 HH12 ARG 12 HH12 ARG 12 9.761 2.152 -9.644 104 HH21 ARG 12 HH21 ARG 12 9.070 2.860 -11.708 105 HH22 ARG 12 HH22 ARG 12 7.390 2.809 -12.128 106 H VAL 13 HN VAL 13 1.318 1.633 -5.063 107 HA VAL 13 HA VAL 13 1.891 -0.574 -3.221 108 HB VAL 13 HB VAL 13 2.749 1.442 -2.305 109 HG11 VAL 13 HG21 VAL 13 1.463 3.458 -2.008 110 HG12 VAL 13 HG22 VAL 13 0.036 2.678 -2.689 111 HG13 VAL 13 HG23 VAL 13 1.443 2.983 -3.704 112 HG21 VAL 13 HG11 VAL 13 0.117 0.862 -0.973 113 HG22 VAL 13 HG12 VAL 13 1.510 1.654 -0.234 114 HG23 VAL 13 HG13 VAL 13 1.615 -0.036 -0.729 115 H ASN 14 HN ASN 14 0.218 -1.887 -3.917 116 HA ASN 14 HA ASN 14 -2.493 -1.023 -4.033 117 HB2 ASN 14 HB2 ASN 14 -1.327 -3.806 -3.768 118 HB3 ASN 14 HB1 ASN 14 -3.012 -3.448 -4.137 119 HD21 ASN 14 HD21 ASN 14 -0.113 -2.915 -6.961 120 HD22 ASN 14 HD22 ASN 14 0.287 -2.981 -5.282 121 H ARG 15 HN ARG 15 -0.546 -1.024 -1.525 122 HA ARG 15 HA ARG 15 -0.775 -0.943 0.715 123 HB2 ARG 15 HB1 ARG 15 -3.734 -1.077 0.094 124 HB3 ARG 15 HB2 ARG 15 -3.048 -0.680 1.663 125 HG2 ARG 15 HG1 ARG 15 -1.978 1.297 0.683 126 HG3 ARG 15 HG2 ARG 15 -2.711 0.906 -0.875 127 HD2 ARG 15 HD2 ARG 15 -4.186 1.537 1.680 128 HD3 ARG 15 HD1 ARG 15 -4.000 2.613 0.296 129 HE ARG 15 HE ARG 15 -5.157 0.329 -0.702 130 HH11 ARG 15 HH11 ARG 15 -7.662 2.514 1.533 131 HH12 ARG 15 HH12 ARG 15 -5.951 2.691 1.735 132 HH21 ARG 15 HH21 ARG 15 -7.409 0.089 -0.973 133 HH22 ARG 15 HH22 ARG 15 -8.491 1.036 -0.006 134 H HIS 16 HN HIS 16 -2.149 -2.186 2.597 135 HA HIS 16 HA HIS 16 -1.637 -5.012 2.046 136 HB2 HIS 16 HB2 HIS 16 -2.071 -3.569 4.671 137 HB3 HIS 16 HB1 HIS 16 -1.676 -5.277 4.502 138 HD1 HIS 16 HD1 HIS 16 -0.170 -1.878 4.387 139 HD2 HIS 16 HD2 HIS 16 0.998 -5.819 3.772 140 HE1 HIS 16 HE1 HIS 16 2.344 -1.834 4.333 141 HE2 HIS 16 HE2 HIS 16 3.030 -4.230 3.961 142 H SER 17 HN SER 17 -3.134 -6.637 2.510 143 HA SER 17 HA SER 17 -5.841 -5.990 1.974 144 HB2 SER 17 HB1 SER 17 -4.634 -8.576 2.987 145 HB3 SER 17 HB2 SER 17 -6.267 -8.396 2.343 146 HG SER 17 HG SER 17 -5.356 -8.779 0.494 147 H THR 18 HN THR 18 -7.660 -6.816 3.385 148 HA THR 18 HA THR 18 -7.445 -5.554 5.958 149 HB THR 18 HB THR 18 -9.509 -5.302 4.712 150 HG1 THR 18 HG1 THR 18 -9.860 -6.936 7.025 151 HG21 THR 18 HG21 THR 18 -11.013 -7.199 4.323 152 HG22 THR 18 HG22 THR 18 -9.800 -8.297 4.981 153 HG23 THR 18 HG23 THR 18 -9.475 -7.419 3.487 154 H ALA 19 HN ALA 19 -7.725 -6.513 7.986 155 HA ALA 19 HA ALA 19 -6.774 -9.258 8.136 156 HB1 ALA 19 HB1 ALA 19 -6.461 -8.815 10.511 157 HB2 ALA 19 HB2 ALA 19 -7.260 -7.253 10.336 158 HB3 ALA 19 HB3 ALA 19 -5.718 -7.548 9.534 159 H ILE 20 HN ILE 20 -7.878 -10.957 9.028 160 HA ILE 20 HA ILE 20 -10.768 -10.643 9.189 161 HB ILE 20 HB ILE 20 -9.903 -12.497 7.863 162 HG12 ILE 20 HG12 ILE 20 -11.224 -13.509 10.392 163 HG13 ILE 20 HG11 ILE 20 -12.074 -12.719 9.066 164 HG21 ILE 20 HG21 ILE 20 -7.819 -12.881 9.052 165 HG22 ILE 20 HG22 ILE 20 -8.743 -14.378 8.925 166 HG23 ILE 20 HG23 ILE 20 -8.709 -13.489 10.448 167 HD11 ILE 20 HD11 ILE 20 -11.405 -14.529 7.568 168 HD12 ILE 20 HD12 ILE 20 -12.327 -15.122 8.949 169 HD13 ILE 20 HD13 ILE 20 -10.576 -15.323 8.907 170 H GLY 21 HN GLY 21 -11.996 -11.004 10.994 171 HA2 GLY 21 HA2 GLY 21 -10.709 -10.667 13.528 172 HA3 GLY 21 HA1 GLY 21 -12.432 -10.869 13.255 173 H ARG 22 HN ARG 22 -9.560 -12.338 14.312 174 HA ARG 22 HA ARG 22 -10.839 -14.986 14.343 175 HB2 ARG 22 HB2 ARG 22 -8.473 -15.792 14.850 176 HB3 ARG 22 HB1 ARG 22 -8.777 -15.189 13.226 177 HG2 ARG 22 HG1 ARG 22 -7.762 -13.050 13.827 178 HG3 ARG 22 HG2 ARG 22 -7.455 -13.656 15.457 179 HD2 ARG 22 HD1 ARG 22 -6.032 -15.418 14.531 180 HD3 ARG 22 HD2 ARG 22 -6.338 -14.812 12.904 181 HE ARG 22 HE ARG 22 -5.322 -12.703 14.415 182 HH11 ARG 22 HH11 ARG 22 -2.615 -15.342 13.097 183 HH12 ARG 22 HH12 ARG 22 -4.282 -15.801 13.207 184 HH21 ARG 22 HH21 ARG 22 -1.962 -13.234 13.703 185 HH22 ARG 22 HH22 ARG 22 -3.132 -12.090 14.273 Start of MODEL 16 1 H1 ACE 0 HA1 ACE 0 2.801 0.414 12.152 2 H2 ACE 0 HA2 ACE 0 1.544 1.625 12.395 3 H3 ACE 0 HA3 ACE 0 3.183 1.976 12.938 4 H MET 1 HN MET 1 4.807 2.370 11.401 5 HA MET 1 HA MET 1 3.831 3.725 9.060 6 HB2 MET 1 HB2 MET 1 6.633 3.257 10.088 7 HB3 MET 1 HB1 MET 1 6.250 4.233 8.678 8 HG2 MET 1 HG1 MET 1 4.980 5.770 10.052 9 HG3 MET 1 HG2 MET 1 5.277 4.771 11.474 10 HE1 MET 1 HE1 MET 1 7.443 7.970 12.156 11 HE2 MET 1 HE2 MET 1 6.183 6.908 12.783 12 HE3 MET 1 HE3 MET 1 5.872 7.899 11.357 13 H ASN 2 HN ASN 2 3.144 2.445 7.445 14 HA ASN 2 HA ASN 2 4.950 0.299 6.535 15 HB2 ASN 2 HB1 ASN 2 2.817 -0.615 7.257 16 HB3 ASN 2 HB2 ASN 2 1.946 0.531 6.241 17 HD21 ASN 2 HD21 ASN 2 2.405 0.395 3.883 18 HD22 ASN 2 HD22 ASN 2 2.654 -1.174 3.202 19 H TRP 3 HN TRP 3 3.477 3.277 5.742 20 HA TRP 3 HA TRP 3 2.925 3.335 3.137 21 HB2 TRP 3 HB1 TRP 3 3.962 5.596 3.010 22 HB3 TRP 3 HB2 TRP 3 2.873 5.363 4.371 23 HD1 TRP 3 HD1 TRP 3 4.099 5.064 6.824 24 HE1 TRP 3 HE1 TRP 3 6.273 6.137 7.692 25 HE3 TRP 3 HE3 TRP 3 6.177 6.254 2.374 26 HZ2 TRP 3 HZ2 TRP 3 8.587 7.344 6.587 27 HZ3 TRP 3 HZ3 TRP 3 8.381 7.367 2.328 28 HH2 TRP 3 HH2 TRP 3 9.562 7.895 4.400 29 H THR 4 HN THR 4 6.270 4.039 4.095 30 HA THR 4 HA THR 4 8.083 4.098 2.638 31 HB THR 4 HB THR 4 7.604 1.124 2.788 32 HG1 THR 4 HG1 THR 4 8.152 2.994 4.817 33 HG21 THR 4 HG21 THR 4 10.111 2.809 2.916 34 HG22 THR 4 HG22 THR 4 9.584 1.836 1.542 35 HG23 THR 4 HG23 THR 4 10.048 1.052 3.052 36 H GLY 5 HN GLY 5 5.803 4.517 1.052 37 HA2 GLY 5 HA2 GLY 5 6.740 3.640 -1.494 38 HA3 GLY 5 HA1 GLY 5 5.297 2.761 -1.001 39 H LEU 6 HN LEU 6 5.821 6.098 -0.094 40 HA LEU 6 HA LEU 6 3.646 6.868 -1.929 41 HB2 LEU 6 HB1 LEU 6 3.365 8.782 -0.278 42 HB3 LEU 6 HB2 LEU 6 2.822 7.187 0.202 43 HG LEU 6 HG LEU 6 5.057 6.937 1.391 44 HD11 LEU 6 HD11 LEU 6 6.172 9.027 2.045 45 HD12 LEU 6 HD12 LEU 6 5.132 9.912 0.927 46 HD13 LEU 6 HD13 LEU 6 6.276 8.721 0.311 47 HD21 LEU 6 HD21 LEU 6 4.314 8.143 3.355 48 HD22 LEU 6 HD22 LEU 6 2.960 7.332 2.565 49 HD23 LEU 6 HD23 LEU 6 3.179 9.071 2.372 50 H TYR 7 HN TYR 7 6.603 6.868 -2.345 51 HA TYR 7 HA TYR 7 6.836 9.654 -3.201 52 HB2 TYR 7 HB2 TYR 7 9.352 9.358 -2.810 53 HB3 TYR 7 HB1 TYR 7 8.331 9.557 -1.389 54 HD1 TYR 7 HD1 TYR 7 7.305 7.162 -0.622 55 HD2 TYR 7 HD2 TYR 7 11.041 7.784 -2.543 56 HE1 TYR 7 HE1 TYR 7 8.096 5.069 0.284 57 HE2 TYR 7 HE2 TYR 7 11.872 5.657 -1.615 58 HH TYR 7 HH TYR 7 9.813 3.362 -0.180 59 H THR 8 HN THR 8 7.854 6.320 -3.707 60 HA THR 8 HA THR 8 8.078 6.880 -6.578 61 HB THR 8 HB THR 8 10.068 5.451 -6.754 62 HG1 THR 8 HG1 THR 8 9.403 4.586 -4.432 63 HG21 THR 8 HG21 THR 8 11.696 6.979 -5.727 64 HG22 THR 8 HG22 THR 8 10.402 7.710 -4.775 65 HG23 THR 8 HG23 THR 8 10.398 7.860 -6.533 66 H LEU 9 HN LEU 9 6.396 5.358 -4.405 67 HA LEU 9 HA LEU 9 5.844 3.078 -6.142 68 HB2 LEU 9 HB1 LEU 9 6.356 2.847 -3.182 69 HB3 LEU 9 HB2 LEU 9 5.699 1.567 -4.181 70 HG LEU 9 HG LEU 9 8.421 2.811 -4.588 71 HD11 LEU 9 HD21 LEU 9 9.307 0.759 -3.615 72 HD12 LEU 9 HD22 LEU 9 7.667 0.215 -3.262 73 HD13 LEU 9 HD23 LEU 9 8.315 1.644 -2.456 74 HD21 LEU 9 HD11 LEU 9 7.122 0.359 -5.768 75 HD22 LEU 9 HD12 LEU 9 8.800 0.844 -6.011 76 HD23 LEU 9 HD13 LEU 9 7.493 1.861 -6.616 77 H LEU 10 HN LEU 10 4.587 5.676 -5.278 78 HA LEU 10 HA LEU 10 2.470 5.605 -3.640 79 HB2 LEU 10 HB2 LEU 10 1.692 6.560 -6.305 80 HB3 LEU 10 HB1 LEU 10 1.682 7.393 -4.764 81 HG LEU 10 HG LEU 10 4.093 6.990 -6.541 82 HD11 LEU 10 HD11 LEU 10 2.504 9.464 -5.880 83 HD12 LEU 10 HD12 LEU 10 2.512 8.618 -7.426 84 HD13 LEU 10 HD13 LEU 10 3.977 9.410 -6.848 85 HD21 LEU 10 HD21 LEU 10 3.851 8.506 -3.951 86 HD22 LEU 10 HD22 LEU 10 5.279 8.408 -4.979 87 HD23 LEU 10 HD23 LEU 10 4.683 6.964 -4.159 88 H SER 11 HN SER 11 1.778 4.925 -7.055 89 HA SER 11 HA SER 11 -0.520 3.366 -6.379 90 HB2 SER 11 HB2 SER 11 -0.690 2.968 -8.813 91 HB3 SER 11 HB1 SER 11 -0.453 4.678 -8.449 92 HG SER 11 HG SER 11 0.889 3.865 -10.168 93 H ARG 12 HN ARG 12 2.652 2.692 -6.154 94 HA ARG 12 HA ARG 12 2.408 -0.125 -6.932 95 HB2 ARG 12 HB1 ARG 12 4.841 1.529 -6.239 96 HB3 ARG 12 HB2 ARG 12 4.877 -0.166 -6.704 97 HG2 ARG 12 HG1 ARG 12 4.078 0.367 -8.905 98 HG3 ARG 12 HG2 ARG 12 3.838 2.056 -8.450 99 HD2 ARG 12 HD1 ARG 12 6.249 2.288 -8.066 100 HD3 ARG 12 HD2 ARG 12 6.482 0.604 -8.537 101 HE ARG 12 HE ARG 12 5.147 2.006 -10.592 102 HH11 ARG 12 HH11 ARG 12 8.281 1.689 -9.101 103 HH12 ARG 12 HH12 ARG 12 9.150 2.131 -10.532 104 HH21 ARG 12 HH21 ARG 12 6.284 2.587 -12.482 105 HH22 ARG 12 HH22 ARG 12 8.014 2.641 -12.454 106 H VAL 13 HN VAL 13 1.543 1.467 -4.391 107 HA VAL 13 HA VAL 13 3.021 0.109 -2.315 108 HB VAL 13 HB VAL 13 2.181 2.458 -2.060 109 HG11 VAL 13 HG21 VAL 13 -0.137 2.842 -1.553 110 HG12 VAL 13 HG22 VAL 13 -0.491 1.122 -1.700 111 HG13 VAL 13 HG23 VAL 13 -0.016 2.047 -3.123 112 HG21 VAL 13 HG11 VAL 13 1.201 0.480 -0.013 113 HG22 VAL 13 HG12 VAL 13 1.523 2.193 0.266 114 HG23 VAL 13 HG13 VAL 13 2.847 1.100 -0.137 115 H ASN 14 HN ASN 14 0.733 -0.875 -4.355 116 HA ASN 14 HA ASN 14 -0.827 -2.526 -4.399 117 HB2 ASN 14 HB2 ASN 14 0.821 -3.419 -2.032 118 HB3 ASN 14 HB1 ASN 14 -0.484 -4.387 -2.708 119 HD21 ASN 14 HD21 ASN 14 2.448 -3.685 -5.434 120 HD22 ASN 14 HD22 ASN 14 1.628 -2.387 -4.646 121 H ARG 15 HN ARG 15 -1.128 -0.079 -2.615 122 HA ARG 15 HA ARG 15 -2.501 0.776 -1.006 123 HB2 ARG 15 HB1 ARG 15 -4.843 0.427 -1.466 124 HB3 ARG 15 HB2 ARG 15 -3.963 0.501 -2.985 125 HG2 ARG 15 HG1 ARG 15 -4.039 -1.935 -3.151 126 HG3 ARG 15 HG2 ARG 15 -4.925 -2.008 -1.626 127 HD2 ARG 15 HD1 ARG 15 -6.436 -2.191 -3.534 128 HD3 ARG 15 HD2 ARG 15 -6.746 -0.720 -2.613 129 HE ARG 15 HE ARG 15 -4.970 -0.067 -4.651 130 HH11 ARG 15 HH11 ARG 15 -8.252 -1.192 -4.314 131 HH12 ARG 15 HH12 ARG 15 -8.795 -0.442 -5.778 132 HH21 ARG 15 HH21 ARG 15 -5.678 0.924 -6.579 133 HH22 ARG 15 HH22 ARG 15 -7.332 0.760 -7.065 134 H HIS 16 HN HIS 16 -4.824 -0.362 0.195 135 HA HIS 16 HA HIS 16 -3.570 -1.753 2.364 136 HB2 HIS 16 HB1 HIS 16 -6.490 -1.139 1.862 137 HB3 HIS 16 HB2 HIS 16 -5.820 -1.738 3.376 138 HD1 HIS 16 HD1 HIS 16 -6.409 1.342 1.464 139 HD2 HIS 16 HD2 HIS 16 -4.136 0.165 4.737 140 HE1 HIS 16 HE1 HIS 16 -5.709 3.475 2.600 141 HE2 HIS 16 HE2 HIS 16 -4.335 2.738 4.578 142 H SER 17 HN SER 17 -3.499 -3.877 2.763 143 HA SER 17 HA SER 17 -5.320 -5.676 1.349 144 HB2 SER 17 HB1 SER 17 -2.306 -5.971 1.313 145 HB3 SER 17 HB2 SER 17 -3.452 -7.163 0.700 146 HG SER 17 HG SER 17 -2.734 -4.674 -0.347 147 H THR 18 HN THR 18 -5.009 -7.987 2.169 148 HA THR 18 HA THR 18 -4.725 -7.866 5.090 149 HB THR 18 HB THR 18 -6.132 -9.942 3.397 150 HG1 THR 18 HG1 THR 18 -7.111 -7.763 4.953 151 HG21 THR 18 HG21 THR 18 -5.297 -10.856 5.508 152 HG22 THR 18 HG22 THR 18 -7.057 -10.731 5.527 153 HG23 THR 18 HG23 THR 18 -6.079 -9.545 6.392 154 H ALA 19 HN ALA 19 -3.163 -8.954 6.108 155 HA ALA 19 HA ALA 19 -1.517 -10.810 4.520 156 HB1 ALA 19 HB1 ALA 19 0.324 -10.264 6.031 157 HB2 ALA 19 HB2 ALA 19 -0.733 -9.178 6.933 158 HB3 ALA 19 HB3 ALA 19 -0.319 -8.815 5.257 159 H ILE 20 HN ILE 20 -1.836 -12.876 4.986 160 HA ILE 20 HA ILE 20 -2.926 -13.635 7.582 161 HB ILE 20 HB ILE 20 -2.454 -15.271 5.085 162 HG12 ILE 20 HG11 ILE 20 -5.031 -15.362 5.218 163 HG13 ILE 20 HG12 ILE 20 -4.889 -13.995 6.319 164 HG21 ILE 20 HG21 ILE 20 -2.224 -16.686 7.030 165 HG22 ILE 20 HG22 ILE 20 -3.756 -17.029 6.225 166 HG23 ILE 20 HG23 ILE 20 -3.731 -16.061 7.700 167 HD11 ILE 20 HD11 ILE 20 -3.823 -12.678 4.599 168 HD12 ILE 20 HD12 ILE 20 -5.362 -13.313 4.015 169 HD13 ILE 20 HD13 ILE 20 -3.848 -14.055 3.497 170 H GLY 21 HN GLY 21 -1.730 -14.451 9.175 171 HA2 GLY 21 HA1 GLY 21 -0.077 -15.881 10.082 172 HA3 GLY 21 HA2 GLY 21 0.762 -15.851 8.538 173 H ARG 22 HN ARG 22 -0.014 -13.889 11.380 174 HA ARG 22 HA ARG 22 2.177 -12.067 10.758 175 HB2 ARG 22 HB2 ARG 22 0.157 -12.018 13.008 176 HB3 ARG 22 HB1 ARG 22 1.351 -10.768 12.688 177 HG2 ARG 22 HG1 ARG 22 0.313 -10.322 10.524 178 HG3 ARG 22 HG2 ARG 22 -0.884 -11.580 10.839 179 HD2 ARG 22 HD2 ARG 22 -1.794 -9.373 11.318 180 HD3 ARG 22 HD1 ARG 22 -1.679 -10.341 12.787 181 HE ARG 22 HE ARG 22 0.656 -8.827 12.563 182 HH11 ARG 22 HH11 ARG 22 -2.548 -6.899 13.995 183 HH12 ARG 22 HH12 ARG 22 -2.758 -8.350 13.072 184 HH21 ARG 22 HH21 ARG 22 -0.445 -6.085 14.395 185 HH22 ARG 22 HH22 ARG 22 0.942 -6.918 13.777 Start of MODEL 17 1 H1 ACE 0 HA1 ACE 0 8.379 -3.661 10.549 2 H2 ACE 0 HA2 ACE 0 7.060 -3.055 11.548 3 H3 ACE 0 HA3 ACE 0 8.480 -2.041 11.302 4 H MET 1 HN MET 1 8.050 -0.409 10.021 5 HA MET 1 HA MET 1 5.859 -0.406 8.197 6 HB2 MET 1 HB2 MET 1 6.622 1.832 7.593 7 HB3 MET 1 HB1 MET 1 6.604 1.634 9.339 8 HG2 MET 1 HG2 MET 1 9.032 1.239 9.295 9 HG3 MET 1 HG1 MET 1 9.024 1.522 7.554 10 HE1 MET 1 HE1 MET 1 10.769 4.740 8.946 11 HE2 MET 1 HE2 MET 1 10.897 3.384 7.826 12 HE3 MET 1 HE3 MET 1 10.922 3.096 9.567 13 H ASN 2 HN ASN 2 5.911 -0.272 5.922 14 HA ASN 2 HA ASN 2 8.437 -0.971 4.612 15 HB2 ASN 2 HB1 ASN 2 7.324 -3.108 4.989 16 HB3 ASN 2 HB2 ASN 2 5.846 -2.494 4.253 17 HD21 ASN 2 HD21 ASN 2 7.025 -2.746 0.926 18 HD22 ASN 2 HD22 ASN 2 5.965 -1.869 1.971 19 H TRP 3 HN TRP 3 5.588 0.825 4.682 20 HA TRP 3 HA TRP 3 4.604 1.170 2.238 21 HB2 TRP 3 HB1 TRP 3 4.425 3.613 2.675 22 HB3 TRP 3 HB2 TRP 3 3.864 2.598 3.997 23 HD1 TRP 3 HD1 TRP 3 5.483 2.496 6.193 24 HE1 TRP 3 HE1 TRP 3 7.076 4.279 7.151 25 HE3 TRP 3 HE3 TRP 3 6.011 5.340 2.046 26 HZ2 TRP 3 HZ2 TRP 3 8.387 6.614 6.226 27 HZ3 TRP 3 HZ3 TRP 3 7.451 7.345 2.130 28 HH2 TRP 3 HH2 TRP 3 8.620 7.962 4.185 29 H THR 4 HN THR 4 7.439 3.071 3.207 30 HA THR 4 HA THR 4 8.694 4.391 1.713 31 HB THR 4 HB THR 4 9.729 1.619 1.138 32 HG1 THR 4 HG1 THR 4 9.626 3.061 3.550 33 HG21 THR 4 HG21 THR 4 11.913 2.737 1.285 34 HG22 THR 4 HG22 THR 4 11.102 4.272 1.593 35 HG23 THR 4 HG23 THR 4 10.898 3.463 0.039 36 H GLY 5 HN GLY 5 6.361 4.146 0.316 37 HA2 GLY 5 HA2 GLY 5 7.217 4.281 -2.375 38 HA3 GLY 5 HA1 GLY 5 6.427 2.739 -2.082 39 H LEU 6 HN LEU 6 5.379 5.512 -0.291 40 HA LEU 6 HA LEU 6 2.889 5.558 -1.860 41 HB2 LEU 6 HB1 LEU 6 2.039 6.780 0.227 42 HB3 LEU 6 HB2 LEU 6 2.325 5.055 0.339 43 HG LEU 6 HG LEU 6 4.600 5.646 1.316 44 HD11 LEU 6 HD11 LEU 6 3.275 8.336 1.595 45 HD12 LEU 6 HD12 LEU 6 4.715 7.966 0.645 46 HD13 LEU 6 HD13 LEU 6 4.762 7.840 2.405 47 HD21 LEU 6 HD21 LEU 6 3.702 5.970 3.551 48 HD22 LEU 6 HD22 LEU 6 2.766 4.773 2.654 49 HD23 LEU 6 HD23 LEU 6 2.136 6.407 2.865 50 H TYR 7 HN TYR 7 5.479 6.997 -2.338 51 HA TYR 7 HA TYR 7 4.337 9.641 -2.715 52 HB2 TYR 7 HB2 TYR 7 6.478 10.673 -1.923 53 HB3 TYR 7 HB1 TYR 7 5.538 9.877 -0.664 54 HD1 TYR 7 HD1 TYR 7 6.137 7.179 -0.700 55 HD2 TYR 7 HD2 TYR 7 8.768 10.389 -1.602 56 HE1 TYR 7 HE1 TYR 7 8.012 5.762 -0.167 57 HE2 TYR 7 HE2 TYR 7 10.697 8.964 -1.037 58 HH TYR 7 HH TYR 7 10.437 5.602 -0.658 59 H THR 8 HN THR 8 7.050 7.457 -3.435 60 HA THR 8 HA THR 8 7.365 8.855 -6.013 61 HB THR 8 HB THR 8 9.719 7.984 -6.010 62 HG1 THR 8 HG1 THR 8 9.092 6.428 -4.202 63 HG21 THR 8 HG21 THR 8 8.889 9.859 -3.794 64 HG22 THR 8 HG22 THR 8 9.307 10.293 -5.450 65 HG23 THR 8 HG23 THR 8 10.544 9.659 -4.367 66 H LEU 9 HN LEU 9 5.790 6.348 -5.101 67 HA LEU 9 HA LEU 9 6.424 4.823 -7.478 68 HB2 LEU 9 HB1 LEU 9 6.647 3.688 -4.713 69 HB3 LEU 9 HB2 LEU 9 6.353 2.670 -6.110 70 HG LEU 9 HG LEU 9 8.762 4.459 -5.742 71 HD11 LEU 9 HD21 LEU 9 9.999 2.375 -5.434 72 HD12 LEU 9 HD22 LEU 9 8.486 1.471 -5.500 73 HD13 LEU 9 HD23 LEU 9 8.781 2.602 -4.179 74 HD21 LEU 9 HD11 LEU 9 9.647 3.264 -7.690 75 HD22 LEU 9 HD12 LEU 9 8.181 4.160 -8.084 76 HD23 LEU 9 HD13 LEU 9 8.112 2.412 -7.859 77 H LEU 10 HN LEU 10 4.520 5.000 -4.585 78 HA LEU 10 HA LEU 10 2.333 4.631 -4.109 79 HB2 LEU 10 HB1 LEU 10 1.730 5.289 -6.970 80 HB3 LEU 10 HB2 LEU 10 0.790 5.660 -5.536 81 HG LEU 10 HG LEU 10 3.286 7.003 -6.535 82 HD11 LEU 10 HD11 LEU 10 1.921 9.017 -6.286 83 HD12 LEU 10 HD12 LEU 10 0.578 8.032 -5.708 84 HD13 LEU 10 HD13 LEU 10 1.161 7.843 -7.361 85 HD21 LEU 10 HD21 LEU 10 2.115 7.204 -3.764 86 HD22 LEU 10 HD22 LEU 10 3.332 8.291 -4.430 87 HD23 LEU 10 HD23 LEU 10 3.714 6.584 -4.189 88 H SER 11 HN SER 11 4.012 2.530 -5.680 89 HA SER 11 HA SER 11 1.762 0.775 -6.401 90 HB2 SER 11 HB2 SER 11 3.361 1.144 -8.239 91 HB3 SER 11 HB1 SER 11 4.680 0.591 -7.208 92 HG SER 11 HG SER 11 3.909 -1.446 -7.288 93 H ARG 12 HN ARG 12 3.883 1.508 -4.015 94 HA ARG 12 HA ARG 12 4.177 -1.233 -3.029 95 HB2 ARG 12 HB1 ARG 12 5.485 1.378 -2.279 96 HB3 ARG 12 HB2 ARG 12 5.670 -0.080 -1.312 97 HG2 ARG 12 HG1 ARG 12 6.692 -1.224 -3.197 98 HG3 ARG 12 HG2 ARG 12 6.464 0.209 -4.203 99 HD2 ARG 12 HD1 ARG 12 7.966 1.484 -2.834 100 HD3 ARG 12 HD2 ARG 12 8.081 0.171 -1.661 101 HE ARG 12 HE ARG 12 8.905 -0.680 -4.244 102 HH11 ARG 12 HH11 ARG 12 11.628 0.875 -1.752 103 HH12 ARG 12 HH12 ARG 12 9.941 1.153 -1.467 104 HH21 ARG 12 HH21 ARG 12 11.123 -1.052 -4.625 105 HH22 ARG 12 HH22 ARG 12 12.298 -0.378 -3.546 106 H VAL 13 HN VAL 13 1.928 1.022 -2.930 107 HA VAL 13 HA VAL 13 1.376 0.947 -0.070 108 HB VAL 13 HB VAL 13 -0.419 2.302 -2.035 109 HG11 VAL 13 HG11 VAL 13 0.554 3.047 0.721 110 HG12 VAL 13 HG12 VAL 13 -0.981 2.258 0.352 111 HG13 VAL 13 HG13 VAL 13 -0.673 3.899 -0.216 112 HG21 VAL 13 HG21 VAL 13 1.005 4.301 -2.001 113 HG22 VAL 13 HG22 VAL 13 1.799 2.938 -2.791 114 HG23 VAL 13 HG23 VAL 13 2.249 3.390 -1.147 115 H ASN 14 HN ASN 14 -1.547 1.336 -1.131 116 HA ASN 14 HA ASN 14 -2.155 -1.538 -1.299 117 HB2 ASN 14 HB1 ASN 14 -4.384 -0.843 -0.233 118 HB3 ASN 14 HB2 ASN 14 -2.962 -0.873 0.804 119 HD21 ASN 14 HD21 ASN 14 -3.850 2.898 -0.422 120 HD22 ASN 14 HD22 ASN 14 -3.549 1.633 -1.559 121 H ARG 15 HN ARG 15 -2.020 1.105 -3.133 122 HA ARG 15 HA ARG 15 -4.593 0.947 -4.433 123 HB2 ARG 15 HB2 ARG 15 -2.078 2.451 -5.184 124 HB3 ARG 15 HB1 ARG 15 -3.629 2.613 -5.996 125 HG2 ARG 15 HG1 ARG 15 -4.631 3.453 -3.938 126 HG3 ARG 15 HG2 ARG 15 -3.084 3.273 -3.109 127 HD2 ARG 15 HD1 ARG 15 -2.070 4.878 -4.653 128 HD3 ARG 15 HD2 ARG 15 -3.617 5.058 -5.481 129 HE ARG 15 HE ARG 15 -4.071 5.633 -2.809 130 HH11 ARG 15 HH11 ARG 15 -2.162 6.909 -5.431 131 HH12 ARG 15 HH12 ARG 15 -2.204 8.536 -4.841 132 HH21 ARG 15 HH21 ARG 15 -4.131 7.774 -2.024 133 HH22 ARG 15 HH22 ARG 15 -3.323 9.028 -2.904 134 H HIS 16 HN HIS 16 -4.741 0.593 -6.801 135 HA HIS 16 HA HIS 16 -2.696 -1.121 -7.956 136 HB2 HIS 16 HB1 HIS 16 -4.322 -2.910 -8.491 137 HB3 HIS 16 HB2 HIS 16 -4.077 -2.724 -6.758 138 HD1 HIS 16 HD1 HIS 16 -6.038 -1.483 -5.439 139 HD2 HIS 16 HD2 HIS 16 -6.913 -2.623 -9.340 140 HE1 HIS 16 HE1 HIS 16 -8.544 -1.381 -5.624 141 HE2 HIS 16 HE2 HIS 16 -9.053 -2.074 -7.992 142 H SER 17 HN SER 17 -2.698 -1.144 -10.179 143 HA SER 17 HA SER 17 -4.613 0.690 -11.455 144 HB2 SER 17 HB2 SER 17 -2.286 1.433 -11.597 145 HB3 SER 17 HB1 SER 17 -1.823 -0.105 -12.325 146 HG SER 17 HG SER 17 -2.126 1.208 -14.028 147 H THR 18 HN THR 18 -5.759 0.070 -13.232 148 HA THR 18 HA THR 18 -6.082 -2.743 -13.668 149 HB THR 18 HB THR 18 -7.283 -0.438 -15.218 150 HG1 THR 18 HG1 THR 18 -8.569 -1.951 -13.195 151 HG21 THR 18 HG21 THR 18 -7.395 -2.580 -16.408 152 HG22 THR 18 HG22 THR 18 -8.993 -2.061 -15.872 153 HG23 THR 18 HG23 THR 18 -8.137 -3.328 -14.993 154 H ALA 19 HN ALA 19 -4.651 -3.865 -14.816 155 HA ALA 19 HA ALA 19 -3.246 -2.597 -17.043 156 HB1 ALA 19 HB1 ALA 19 -1.919 -3.820 -15.387 157 HB2 ALA 19 HB2 ALA 19 -1.782 -4.541 -16.991 158 HB3 ALA 19 HB3 ALA 19 -2.807 -5.296 -15.769 159 H ILE 20 HN ILE 20 -3.786 -2.934 -19.096 160 HA ILE 20 HA ILE 20 -5.824 -4.943 -19.699 161 HB ILE 20 HB ILE 20 -6.276 -2.681 -20.479 162 HG12 ILE 20 HG11 ILE 20 -6.640 -3.180 -22.896 163 HG13 ILE 20 HG12 ILE 20 -5.637 -4.615 -22.717 164 HG21 ILE 20 HG21 ILE 20 -3.995 -1.884 -20.711 165 HG22 ILE 20 HG22 ILE 20 -4.888 -1.635 -22.211 166 HG23 ILE 20 HG23 ILE 20 -3.737 -2.965 -22.080 167 HD11 ILE 20 HD11 ILE 20 -7.232 -5.524 -21.108 168 HD12 ILE 20 HD12 ILE 20 -7.990 -5.182 -22.663 169 HD13 ILE 20 HD13 ILE 20 -8.238 -4.089 -21.301 170 H GLY 21 HN GLY 21 -5.526 -6.620 -21.098 171 HA2 GLY 21 HA2 GLY 21 -2.759 -7.284 -21.725 172 HA3 GLY 21 HA1 GLY 21 -4.140 -8.363 -21.842 173 H ARG 22 HN ARG 22 -1.871 -7.338 -23.700 174 HA ARG 22 HA ARG 22 -3.455 -6.305 -25.916 175 HB2 ARG 22 HB2 ARG 22 -0.489 -6.871 -25.741 176 HB3 ARG 22 HB1 ARG 22 -1.302 -6.052 -27.068 177 HG2 ARG 22 HG1 ARG 22 -1.173 -5.054 -24.229 178 HG3 ARG 22 HG2 ARG 22 -0.157 -4.495 -25.560 179 HD2 ARG 22 HD2 ARG 22 -3.163 -4.285 -25.413 180 HD3 ARG 22 HD1 ARG 22 -2.020 -2.967 -25.163 181 HE ARG 22 HE ARG 22 -1.532 -4.096 -27.676 182 HH11 ARG 22 HH11 ARG 22 -4.563 -1.487 -27.460 183 HH12 ARG 22 HH12 ARG 22 -3.989 -2.261 -26.020 184 HH21 ARG 22 HH21 ARG 22 -3.591 -1.953 -29.480 185 HH22 ARG 22 HH22 ARG 22 -2.281 -3.081 -29.576 Start of MODEL 18 1 H1 ACE 0 HA1 ACE 0 3.647 0.164 12.476 2 H2 ACE 0 HA2 ACE 0 2.141 0.979 12.890 3 H3 ACE 0 HA3 ACE 0 3.666 1.676 13.433 4 H MET 1 HN MET 1 4.941 0.965 10.848 5 HA MET 1 HA MET 1 3.585 2.854 9.058 6 HB2 MET 1 HB2 MET 1 6.509 2.938 9.818 7 HB3 MET 1 HB1 MET 1 5.792 3.874 8.514 8 HG2 MET 1 HG2 MET 1 4.360 5.024 10.116 9 HG3 MET 1 HG1 MET 1 5.064 4.077 11.427 10 HE1 MET 1 HE1 MET 1 4.905 7.265 11.405 11 HE2 MET 1 HE2 MET 1 6.507 7.687 12.010 12 HE3 MET 1 HE3 MET 1 5.616 6.348 12.733 13 H ASN 2 HN ASN 2 3.073 1.591 7.380 14 HA ASN 2 HA ASN 2 5.117 -0.263 6.349 15 HB2 ASN 2 HB2 ASN 2 3.066 -1.409 6.969 16 HB3 ASN 2 HB1 ASN 2 2.111 -0.290 6.000 17 HD21 ASN 2 HD21 ASN 2 3.047 -1.738 2.885 18 HD22 ASN 2 HD22 ASN 2 2.665 -0.234 3.644 19 H TRP 3 HN TRP 3 3.354 2.594 5.680 20 HA TRP 3 HA TRP 3 2.866 2.739 3.067 21 HB2 TRP 3 HB2 TRP 3 3.643 5.103 3.095 22 HB3 TRP 3 HB1 TRP 3 2.562 4.674 4.413 23 HD1 TRP 3 HD1 TRP 3 3.756 4.389 6.876 24 HE1 TRP 3 HE1 TRP 3 5.786 5.634 7.857 25 HE3 TRP 3 HE3 TRP 3 5.801 6.013 2.549 26 HZ2 TRP 3 HZ2 TRP 3 7.987 7.126 6.877 27 HZ3 TRP 3 HZ3 TRP 3 7.878 7.348 2.620 28 HH2 TRP 3 HH2 TRP 3 8.949 7.887 4.748 29 H THR 4 HN THR 4 6.091 3.720 4.182 30 HA THR 4 HA THR 4 7.925 4.072 2.785 31 HB THR 4 HB THR 4 7.775 1.059 2.774 32 HG1 THR 4 HG1 THR 4 8.065 2.870 4.907 33 HG21 THR 4 HG21 THR 4 10.204 1.240 3.109 34 HG22 THR 4 HG22 THR 4 10.077 2.997 3.057 35 HG23 THR 4 HG23 THR 4 9.694 2.044 1.625 36 H GLY 5 HN GLY 5 5.694 4.359 1.129 37 HA2 GLY 5 HA2 GLY 5 6.788 3.730 -1.415 38 HA3 GLY 5 HA1 GLY 5 5.461 2.644 -1.025 39 H LEU 6 HN LEU 6 5.501 5.960 0.086 40 HA LEU 6 HA LEU 6 3.276 6.534 -1.758 41 HB2 LEU 6 HB2 LEU 6 2.764 8.343 -0.025 42 HB3 LEU 6 HB1 LEU 6 2.393 6.677 0.369 43 HG LEU 6 HG LEU 6 4.606 6.603 1.598 44 HD11 LEU 6 HD11 LEU 6 4.427 9.587 1.232 45 HD12 LEU 6 HD12 LEU 6 5.679 8.523 0.593 46 HD13 LEU 6 HD13 LEU 6 5.526 8.757 2.335 47 HD21 LEU 6 HD21 LEU 6 2.471 6.771 2.752 48 HD22 LEU 6 HD22 LEU 6 2.525 8.527 2.603 49 HD23 LEU 6 HD23 LEU 6 3.728 7.687 3.584 50 H TYR 7 HN TYR 7 6.260 6.934 -2.043 51 HA TYR 7 HA TYR 7 6.158 9.764 -2.781 52 HB2 TYR 7 HB2 TYR 7 8.697 9.714 -2.402 53 HB3 TYR 7 HB1 TYR 7 7.658 9.739 -0.979 54 HD1 TYR 7 HD1 TYR 7 6.897 7.249 -0.287 55 HD2 TYR 7 HD2 TYR 7 10.518 8.280 -2.251 56 HE1 TYR 7 HE1 TYR 7 7.895 5.201 0.519 57 HE2 TYR 7 HE2 TYR 7 11.558 6.203 -1.425 58 HH TYR 7 HH TYR 7 9.746 3.675 -0.046 59 H THR 8 HN THR 8 7.471 6.581 -3.515 60 HA THR 8 HA THR 8 7.603 7.333 -6.337 61 HB THR 8 HB THR 8 9.805 6.194 -6.589 62 HG1 THR 8 HG1 THR 8 9.380 5.343 -4.201 63 HG21 THR 8 HG21 THR 8 9.788 8.564 -4.715 64 HG22 THR 8 HG22 THR 8 9.699 8.632 -6.476 65 HG23 THR 8 HG23 THR 8 11.160 8.035 -5.690 66 H LEU 9 HN LEU 9 6.139 5.466 -4.334 67 HA LEU 9 HA LEU 9 6.072 3.197 -6.164 68 HB2 LEU 9 HB1 LEU 9 6.483 2.935 -3.193 69 HB3 LEU 9 HB2 LEU 9 6.080 1.603 -4.258 70 HG LEU 9 HG LEU 9 8.578 3.277 -4.516 71 HD11 LEU 9 HD21 LEU 9 8.206 0.559 -3.277 72 HD12 LEU 9 HD22 LEU 9 8.587 2.051 -2.417 73 HD13 LEU 9 HD23 LEU 9 9.749 1.367 -3.554 74 HD21 LEU 9 HD11 LEU 9 7.753 0.676 -5.797 75 HD22 LEU 9 HD12 LEU 9 9.326 1.455 -5.973 76 HD23 LEU 9 HD13 LEU 9 7.878 2.242 -6.599 77 H LEU 10 HN LEU 10 4.420 5.541 -4.949 78 HA LEU 10 HA LEU 10 2.231 4.841 -3.559 79 HB2 LEU 10 HB2 LEU 10 2.269 6.505 -6.071 80 HB3 LEU 10 HB1 LEU 10 0.938 6.459 -4.935 81 HG LEU 10 HG LEU 10 2.574 7.287 -3.179 82 HD11 LEU 10 HD21 LEU 10 4.713 7.009 -3.915 83 HD12 LEU 10 HD22 LEU 10 4.438 8.675 -4.430 84 HD13 LEU 10 HD23 LEU 10 4.296 7.359 -5.596 85 HD21 LEU 10 HD11 LEU 10 0.893 8.726 -4.187 86 HD22 LEU 10 HD12 LEU 10 1.973 9.058 -5.541 87 HD23 LEU 10 HD13 LEU 10 2.395 9.612 -3.921 88 H SER 11 HN SER 11 2.001 4.854 -7.105 89 HA SER 11 HA SER 11 -0.147 2.926 -7.006 90 HB2 SER 11 HB1 SER 11 -0.218 4.800 -8.607 91 HB3 SER 11 HB2 SER 11 1.238 4.183 -9.389 92 HG SER 11 HG SER 11 -1.126 2.649 -9.122 93 H ARG 12 HN ARG 12 2.815 2.352 -6.365 94 HA ARG 12 HA ARG 12 3.114 0.045 -8.157 95 HB2 ARG 12 HB2 ARG 12 5.234 1.560 -6.634 96 HB3 ARG 12 HB1 ARG 12 5.529 0.119 -7.596 97 HG2 ARG 12 HG2 ARG 12 4.822 1.295 -9.604 98 HG3 ARG 12 HG1 ARG 12 4.472 2.736 -8.647 99 HD2 ARG 12 HD2 ARG 12 6.629 2.940 -9.750 100 HD3 ARG 12 HD1 ARG 12 6.825 2.877 -7.998 101 HE ARG 12 HE ARG 12 7.077 0.279 -8.975 102 HH11 ARG 12 HH11 ARG 12 10.306 2.609 -9.407 103 HH12 ARG 12 HH12 ARG 12 8.749 3.331 -9.178 104 HH21 ARG 12 HH21 ARG 12 10.518 0.329 -9.465 105 HH22 ARG 12 HH22 ARG 12 9.122 -0.680 -9.277 106 H VAL 13 HN VAL 13 2.256 0.897 -5.081 107 HA VAL 13 HA VAL 13 3.188 -1.618 -3.929 108 HB VAL 13 HB VAL 13 2.576 -0.560 -1.759 109 HG11 VAL 13 HG21 VAL 13 4.540 0.911 -1.670 110 HG12 VAL 13 HG22 VAL 13 4.625 0.866 -3.431 111 HG13 VAL 13 HG23 VAL 13 4.877 -0.610 -2.498 112 HG21 VAL 13 HG11 VAL 13 0.979 1.067 -2.480 113 HG22 VAL 13 HG12 VAL 13 2.190 1.859 -3.485 114 HG23 VAL 13 HG13 VAL 13 2.338 1.904 -1.729 115 H ASN 14 HN ASN 14 0.945 -0.839 -1.866 116 HA ASN 14 HA ASN 14 -1.294 -1.999 -3.374 117 HB2 ASN 14 HB2 ASN 14 -0.454 -2.736 -0.560 118 HB3 ASN 14 HB1 ASN 14 -1.887 -3.337 -1.387 119 HD21 ASN 14 HD21 ASN 14 0.498 -4.915 -3.855 120 HD22 ASN 14 HD22 ASN 14 -0.521 -3.524 -3.960 121 H ARG 15 HN ARG 15 -0.240 -0.062 -0.631 122 HA ARG 15 HA ARG 15 -1.208 1.640 0.517 123 HB2 ARG 15 HB2 ARG 15 -1.546 2.604 -1.711 124 HB3 ARG 15 HB1 ARG 15 -3.068 1.737 -1.865 125 HG2 ARG 15 HG2 ARG 15 -3.992 3.003 0.001 126 HG3 ARG 15 HG1 ARG 15 -2.461 3.862 0.180 127 HD2 ARG 15 HD1 ARG 15 -4.250 3.915 -2.247 128 HD3 ARG 15 HD2 ARG 15 -4.091 5.200 -1.050 129 HE ARG 15 HE ARG 15 -1.550 4.657 -2.053 130 HH11 ARG 15 HH11 ARG 15 -4.600 5.910 -3.179 131 HH12 ARG 15 HH12 ARG 15 -3.886 6.915 -4.396 132 HH21 ARG 15 HH21 ARG 15 -0.600 5.977 -3.653 133 HH22 ARG 15 HH22 ARG 15 -1.611 6.952 -4.665 134 H HIS 16 HN HIS 16 -2.108 0.972 2.349 135 HA HIS 16 HA HIS 16 -4.934 0.437 2.438 136 HB2 HIS 16 HB2 HIS 16 -4.689 -1.754 3.594 137 HB3 HIS 16 HB1 HIS 16 -4.177 -1.798 1.911 138 HD1 HIS 16 HD1 HIS 16 -1.498 -1.670 1.548 139 HD2 HIS 16 HD2 HIS 16 -2.817 -2.634 5.368 140 HE1 HIS 16 HE1 HIS 16 0.488 -2.689 2.708 141 HE2 HIS 16 HE2 HIS 16 -0.332 -3.264 5.020 142 H SER 17 HN SER 17 -5.815 0.879 4.418 143 HA SER 17 HA SER 17 -3.923 1.656 6.540 144 HB2 SER 17 HB2 SER 17 -6.604 2.901 5.877 145 HB3 SER 17 HB1 SER 17 -5.568 3.369 7.226 146 HG SER 17 HG SER 17 -4.533 4.589 5.884 147 H THR 18 HN THR 18 -6.412 -0.415 5.667 148 HA THR 18 HA THR 18 -7.658 -1.955 6.782 149 HB THR 18 HB THR 18 -5.777 -1.390 9.082 150 HG1 THR 18 HG1 THR 18 -5.655 -3.288 6.956 151 HG21 THR 18 HG21 THR 18 -7.549 -3.770 8.510 152 HG22 THR 18 HG22 THR 18 -7.791 -2.580 9.789 153 HG23 THR 18 HG23 THR 18 -6.388 -3.648 9.832 154 H ALA 19 HN ALA 19 -9.639 -1.035 6.950 155 HA ALA 19 HA ALA 19 -10.300 0.176 9.531 156 HB1 ALA 19 HB1 ALA 19 -9.900 2.043 7.996 157 HB2 ALA 19 HB2 ALA 19 -11.592 1.955 8.487 158 HB3 ALA 19 HB3 ALA 19 -11.107 1.388 6.889 159 H ILE 20 HN ILE 20 -11.950 -0.883 10.389 160 HA ILE 20 HA ILE 20 -13.636 -2.551 8.700 161 HB ILE 20 HB ILE 20 -13.595 -2.292 11.711 162 HG12 ILE 20 HG12 ILE 20 -12.392 -4.435 9.943 163 HG13 ILE 20 HG11 ILE 20 -11.475 -3.153 10.727 164 HG21 ILE 20 HG21 ILE 20 -14.851 -4.398 11.686 165 HG22 ILE 20 HG22 ILE 20 -14.901 -4.341 9.924 166 HG23 ILE 20 HG23 ILE 20 -15.729 -3.104 10.870 167 HD11 ILE 20 HD11 ILE 20 -11.296 -5.227 11.960 168 HD12 ILE 20 HD12 ILE 20 -13.051 -5.304 12.118 169 HD13 ILE 20 HD13 ILE 20 -12.149 -4.013 12.912 170 H GLY 21 HN GLY 21 -15.434 -1.731 7.861 171 HA2 GLY 21 HA1 GLY 21 -17.658 -0.863 9.052 172 HA3 GLY 21 HA2 GLY 21 -16.688 0.602 9.071 173 H ARG 22 HN ARG 22 -16.849 1.910 7.374 174 HA ARG 22 HA ARG 22 -17.433 0.827 4.735 175 HB2 ARG 22 HB2 ARG 22 -19.648 1.249 5.722 176 HB3 ARG 22 HB1 ARG 22 -19.188 2.916 6.040 177 HG2 ARG 22 HG1 ARG 22 -18.959 3.311 3.639 178 HG3 ARG 22 HG2 ARG 22 -19.429 1.639 3.323 179 HD2 ARG 22 HD2 ARG 22 -21.121 3.734 4.682 180 HD3 ARG 22 HD1 ARG 22 -21.316 3.158 3.028 181 HE ARG 22 HE ARG 22 -21.448 0.934 4.680 182 HH11 ARG 22 HH11 ARG 22 -23.241 3.875 4.154 183 HH12 ARG 22 HH12 ARG 22 -24.756 3.190 4.639 184 HH21 ARG 22 HH21 ARG 22 -24.868 1.001 5.302 185 HH22 ARG 22 HH22 ARG 22 -23.439 0.024 5.320 Start of MODEL 19 1 H1 ACE 0 HA1 ACE 0 4.213 0.670 13.077 2 H2 ACE 0 HA2 ACE 0 5.647 1.571 13.566 3 H3 ACE 0 HA3 ACE 0 5.850 0.034 12.728 4 H MET 1 HN MET 1 7.224 1.755 11.509 5 HA MET 1 HA MET 1 5.614 3.172 9.523 6 HB2 MET 1 HB2 MET 1 8.564 3.242 10.158 7 HB3 MET 1 HB1 MET 1 7.845 4.105 8.807 8 HG2 MET 1 HG2 MET 1 8.124 5.635 10.606 9 HG3 MET 1 HG1 MET 1 6.401 5.315 10.421 10 HE1 MET 1 HE1 MET 1 7.687 6.688 13.005 11 HE2 MET 1 HE2 MET 1 6.796 5.863 14.284 12 HE3 MET 1 HE3 MET 1 5.960 6.381 12.820 13 H ASN 2 HN ASN 2 5.075 2.111 7.746 14 HA ASN 2 HA ASN 2 7.062 0.325 6.511 15 HB2 ASN 2 HB2 ASN 2 5.377 -1.088 7.559 16 HB3 ASN 2 HB1 ASN 2 4.089 -0.183 6.767 17 HD21 ASN 2 HD21 ASN 2 4.562 -1.679 3.594 18 HD22 ASN 2 HD22 ASN 2 4.044 -0.240 4.397 19 H TRP 3 HN TRP 3 5.016 2.977 6.202 20 HA TRP 3 HA TRP 3 3.835 3.029 3.824 21 HB2 TRP 3 HB1 TRP 3 4.554 5.400 3.551 22 HB3 TRP 3 HB2 TRP 3 3.886 5.014 5.132 23 HD1 TRP 3 HD1 TRP 3 5.709 4.840 7.180 24 HE1 TRP 3 HE1 TRP 3 7.918 6.121 7.515 25 HE3 TRP 3 HE3 TRP 3 6.478 6.273 2.395 26 HZ2 TRP 3 HZ2 TRP 3 9.752 7.567 5.909 27 HZ3 TRP 3 HZ3 TRP 3 8.481 7.607 1.839 28 HH2 TRP 3 HH2 TRP 3 10.090 8.234 3.569 29 H THR 4 HN THR 4 7.242 4.011 4.004 30 HA THR 4 HA THR 4 8.610 4.350 2.131 31 HB THR 4 HB THR 4 8.553 1.340 2.302 32 HG1 THR 4 HG1 THR 4 9.346 3.263 4.198 33 HG21 THR 4 HG21 THR 4 10.788 3.331 1.883 34 HG22 THR 4 HG22 THR 4 10.071 2.301 0.644 35 HG23 THR 4 HG23 THR 4 10.977 1.580 1.974 36 H GLY 5 HN GLY 5 6.095 4.604 1.049 37 HA2 GLY 5 HA2 GLY 5 6.507 3.687 -1.627 38 HA3 GLY 5 HA1 GLY 5 5.224 2.792 -0.824 39 H LEU 6 HN LEU 6 5.628 6.060 0.150 40 HA LEU 6 HA LEU 6 3.197 6.782 -1.347 41 HB2 LEU 6 HB1 LEU 6 3.084 8.645 0.377 42 HB3 LEU 6 HB2 LEU 6 2.770 7.016 0.940 43 HG LEU 6 HG LEU 6 5.264 6.997 1.605 44 HD11 LEU 6 HD11 LEU 6 4.803 9.964 1.380 45 HD12 LEU 6 HD12 LEU 6 5.949 9.006 0.442 46 HD13 LEU 6 HD13 LEU 6 6.176 9.198 2.181 47 HD21 LEU 6 HD21 LEU 6 3.326 8.751 3.095 48 HD22 LEU 6 HD22 LEU 6 4.764 7.978 3.766 49 HD23 LEU 6 HD23 LEU 6 3.417 6.992 3.194 50 H TYR 7 HN TYR 7 6.140 6.950 -2.146 51 HA TYR 7 HA TYR 7 5.999 9.681 -3.129 52 HB2 TYR 7 HB2 TYR 7 8.446 9.962 -2.680 53 HB3 TYR 7 HB1 TYR 7 7.439 9.868 -1.239 54 HD1 TYR 7 HD1 TYR 7 7.021 7.195 -0.644 55 HD2 TYR 7 HD2 TYR 7 10.501 8.923 -2.361 56 HE1 TYR 7 HE1 TYR 7 8.325 5.334 0.171 57 HE2 TYR 7 HE2 TYR 7 11.849 7.042 -1.518 58 HH TYR 7 HH TYR 7 11.733 5.334 0.243 59 H THR 8 HN THR 8 7.912 6.677 -3.381 60 HA THR 8 HA THR 8 8.183 7.225 -6.269 61 HB THR 8 HB THR 8 10.172 5.751 -6.216 62 HG1 THR 8 HG1 THR 8 9.335 4.766 -4.124 63 HG21 THR 8 HG21 THR 8 11.649 7.316 -4.942 64 HG22 THR 8 HG22 THR 8 10.197 8.121 -4.346 65 HG23 THR 8 HG23 THR 8 10.558 8.118 -6.072 66 H LEU 9 HN LEU 9 6.074 5.690 -4.645 67 HA LEU 9 HA LEU 9 6.055 3.383 -6.418 68 HB2 LEU 9 HB2 LEU 9 5.764 3.215 -3.437 69 HB3 LEU 9 HB1 LEU 9 5.351 1.911 -4.534 70 HG LEU 9 HG LEU 9 8.112 3.116 -4.353 71 HD11 LEU 9 HD21 LEU 9 7.039 0.642 -3.016 72 HD12 LEU 9 HD22 LEU 9 7.514 2.138 -2.212 73 HD13 LEU 9 HD23 LEU 9 8.725 1.158 -3.039 74 HD21 LEU 9 HD11 LEU 9 7.630 1.992 -6.453 75 HD22 LEU 9 HD12 LEU 9 7.087 0.560 -5.579 76 HD23 LEU 9 HD13 LEU 9 8.777 1.055 -5.496 77 H LEU 10 HN LEU 10 4.275 4.876 -3.805 78 HA LEU 10 HA LEU 10 2.020 5.048 -3.408 79 HB2 LEU 10 HB1 LEU 10 2.310 6.165 -6.187 80 HB3 LEU 10 HB2 LEU 10 0.910 6.416 -5.161 81 HG LEU 10 HG LEU 10 2.458 7.470 -3.474 82 HD11 LEU 10 HD21 LEU 10 4.590 6.701 -4.009 83 HD12 LEU 10 HD22 LEU 10 4.594 8.381 -4.550 84 HD13 LEU 10 HD23 LEU 10 4.395 7.079 -5.722 85 HD21 LEU 10 HD11 LEU 10 2.599 9.603 -4.671 86 HD22 LEU 10 HD12 LEU 10 1.042 8.814 -4.926 87 HD23 LEU 10 HD13 LEU 10 2.272 8.767 -6.190 88 H SER 11 HN SER 11 1.589 4.546 -6.873 89 HA SER 11 HA SER 11 -0.501 2.646 -6.400 90 HB2 SER 11 HB1 SER 11 -0.641 2.528 -8.865 91 HB3 SER 11 HB2 SER 11 -0.630 4.195 -8.290 92 HG SER 11 HG SER 11 1.315 4.494 -9.126 93 H ARG 12 HN ARG 12 2.603 2.203 -5.943 94 HA ARG 12 HA ARG 12 2.690 -0.468 -7.177 95 HB2 ARG 12 HB1 ARG 12 5.026 1.196 -6.226 96 HB3 ARG 12 HB2 ARG 12 5.113 -0.339 -7.077 97 HG2 ARG 12 HG2 ARG 12 4.238 0.654 -9.076 98 HG3 ARG 12 HG1 ARG 12 3.941 2.179 -8.236 99 HD2 ARG 12 HD1 ARG 12 6.348 2.431 -7.851 100 HD3 ARG 12 HD2 ARG 12 6.641 0.910 -8.694 101 HE ARG 12 HE ARG 12 5.230 2.521 -10.445 102 HH11 ARG 12 HH11 ARG 12 9.083 3.523 -10.019 103 HH12 ARG 12 HH12 ARG 12 8.294 2.596 -8.788 104 HH21 ARG 12 HH21 ARG 12 7.928 4.176 -11.885 105 HH22 ARG 12 HH22 ARG 12 6.261 3.743 -12.071 106 H VAL 13 HN VAL 13 1.771 0.808 -4.455 107 HA VAL 13 HA VAL 13 3.216 -1.025 -2.680 108 HB VAL 13 HB VAL 13 1.345 1.090 -1.689 109 HG11 VAL 13 HG11 VAL 13 2.218 -0.398 -0.033 110 HG12 VAL 13 HG12 VAL 13 3.037 1.156 0.150 111 HG13 VAL 13 HG13 VAL 13 3.860 -0.189 -0.638 112 HG21 VAL 13 HG21 VAL 13 3.173 2.711 -1.668 113 HG22 VAL 13 HG22 VAL 13 2.748 2.237 -3.313 114 HG23 VAL 13 HG23 VAL 13 4.193 1.575 -2.550 115 H ASN 14 HN ASN 14 0.667 -0.324 -0.937 116 HA ASN 14 HA ASN 14 -0.625 -2.836 -1.461 117 HB2 ASN 14 HB2 ASN 14 -2.151 -2.028 0.445 118 HB3 ASN 14 HB1 ASN 14 -0.460 -2.333 0.825 119 HD21 ASN 14 HD21 ASN 14 -1.548 0.477 -0.945 120 HD22 ASN 14 HD22 ASN 14 -1.194 1.628 0.293 121 H ARG 15 HN ARG 15 -0.894 0.106 -2.883 122 HA ARG 15 HA ARG 15 -2.397 1.059 -4.293 123 HB2 ARG 15 HB2 ARG 15 -2.575 -1.213 -5.225 124 HB3 ARG 15 HB1 ARG 15 -3.836 -1.591 -4.060 125 HG2 ARG 15 HG2 ARG 15 -4.832 -1.114 -6.189 126 HG3 ARG 15 HG1 ARG 15 -5.243 0.173 -5.056 127 HD2 ARG 15 HD2 ARG 15 -3.464 1.567 -6.003 128 HD3 ARG 15 HD1 ARG 15 -3.071 0.283 -7.145 129 HE ARG 15 HE ARG 15 -5.784 0.913 -7.416 130 HH11 ARG 15 HH11 ARG 15 -2.655 2.338 -7.984 131 HH12 ARG 15 HH12 ARG 15 -3.202 3.328 -9.296 132 HH21 ARG 15 HH21 ARG 15 -6.513 2.214 -9.140 133 HH22 ARG 15 HH22 ARG 15 -5.395 3.257 -9.953 134 H HIS 16 HN HIS 16 -4.404 2.165 -4.318 135 HA HIS 16 HA HIS 16 -5.469 2.636 -1.692 136 HB2 HIS 16 HB2 HIS 16 -6.288 3.767 -4.377 137 HB3 HIS 16 HB1 HIS 16 -6.855 4.347 -2.814 138 HD1 HIS 16 HD1 HIS 16 -4.118 4.698 -5.226 139 HD2 HIS 16 HD2 HIS 16 -4.787 5.600 -1.225 140 HE1 HIS 16 HE1 HIS 16 -2.312 6.329 -4.594 141 HE2 HIS 16 HE2 HIS 16 -2.735 6.862 -2.168 142 H SER 17 HN SER 17 -6.903 1.295 -0.824 143 HA SER 17 HA SER 17 -8.781 -0.140 -2.540 144 HB2 SER 17 HB1 SER 17 -9.282 -1.466 -0.516 145 HB3 SER 17 HB2 SER 17 -7.556 -1.457 -0.880 146 HG SER 17 HG SER 17 -8.941 -0.290 1.234 147 H THR 18 HN THR 18 -8.659 2.430 -0.228 148 HA THR 18 HA THR 18 -10.207 3.905 0.541 149 HB THR 18 HB THR 18 -11.972 2.863 -1.683 150 HG1 THR 18 HG1 THR 18 -9.741 4.527 -1.665 151 HG21 THR 18 HG21 THR 18 -11.976 5.470 -0.156 152 HG22 THR 18 HG22 THR 18 -13.195 4.199 -0.064 153 HG23 THR 18 HG23 THR 18 -12.985 5.114 -1.557 154 H ALA 19 HN ALA 19 -12.675 1.674 -0.618 155 HA ALA 19 HA ALA 19 -14.334 0.547 0.460 156 HB1 ALA 19 HB1 ALA 19 -13.666 -0.839 2.349 157 HB2 ALA 19 HB2 ALA 19 -12.176 0.089 2.516 158 HB3 ALA 19 HB3 ALA 19 -12.450 -0.888 1.073 159 H ILE 20 HN ILE 20 -13.816 3.447 1.118 160 HA ILE 20 HA ILE 20 -15.513 3.530 3.513 161 HB ILE 20 HB ILE 20 -13.249 4.070 4.247 162 HG12 ILE 20 HG11 ILE 20 -13.698 6.337 5.188 163 HG13 ILE 20 HG12 ILE 20 -15.091 6.467 4.118 164 HG21 ILE 20 HG21 ILE 20 -13.356 6.273 2.194 165 HG22 ILE 20 HG22 ILE 20 -12.331 4.840 2.135 166 HG23 ILE 20 HG23 ILE 20 -12.084 6.050 3.393 167 HD11 ILE 20 HD11 ILE 20 -15.758 5.844 6.364 168 HD12 ILE 20 HD12 ILE 20 -14.722 4.419 6.291 169 HD13 ILE 20 HD13 ILE 20 -16.118 4.551 5.220 170 H GLY 21 HN GLY 21 -17.088 5.095 3.522 171 HA2 GLY 21 HA1 GLY 21 -17.297 6.703 1.051 172 HA3 GLY 21 HA2 GLY 21 -18.682 6.010 1.881 173 H ARG 22 HN ARG 22 -16.321 8.563 1.862 174 HA ARG 22 HA ARG 22 -17.541 9.810 4.212 175 HB2 ARG 22 HB1 ARG 22 -15.099 10.609 2.617 176 HB3 ARG 22 HB2 ARG 22 -15.667 11.410 4.075 177 HG2 ARG 22 HG1 ARG 22 -14.767 8.541 3.918 178 HG3 ARG 22 HG2 ARG 22 -13.784 9.889 4.492 179 HD2 ARG 22 HD2 ARG 22 -15.399 10.308 6.279 180 HD3 ARG 22 HD1 ARG 22 -16.385 8.964 5.705 181 HE ARG 22 HE ARG 22 -13.790 8.032 6.218 182 HH11 ARG 22 HH11 ARG 22 -16.589 9.225 7.916 183 HH12 ARG 22 HH12 ARG 22 -16.255 8.328 9.360 184 HH21 ARG 22 HH21 ARG 22 -14.410 6.979 9.474 185 HH22 ARG 22 HH22 ARG 22 -13.342 6.848 8.116 Start of MODEL 20 1 H1 ACE 0 HA1 ACE 0 5.206 -2.917 11.988 2 H2 ACE 0 HA2 ACE 0 5.670 -3.847 10.565 3 H3 ACE 0 HA3 ACE 0 4.105 -4.154 11.312 4 H MET 1 HN MET 1 6.003 -1.829 9.485 5 HA MET 1 HA MET 1 3.508 -0.791 8.363 6 HB2 MET 1 HB2 MET 1 4.554 1.537 8.439 7 HB3 MET 1 HB1 MET 1 3.942 0.890 9.954 8 HG2 MET 1 HG2 MET 1 6.830 0.694 9.161 9 HG3 MET 1 HG1 MET 1 6.170 2.076 10.031 10 HE1 MET 1 HE1 MET 1 7.950 1.706 11.972 11 HE2 MET 1 HE2 MET 1 8.610 0.323 11.100 12 HE3 MET 1 HE3 MET 1 8.181 0.167 12.803 13 H ASN 2 HN ASN 2 3.947 -1.897 6.448 14 HA ASN 2 HA ASN 2 6.407 -1.158 5.037 15 HB2 ASN 2 HB1 ASN 2 6.172 -3.490 4.958 16 HB3 ASN 2 HB2 ASN 2 4.439 -3.399 4.665 17 HD21 ASN 2 HD21 ASN 2 6.700 -1.357 2.954 18 HD22 ASN 2 HD22 ASN 2 6.530 -2.123 1.415 19 H TRP 3 HN TRP 3 6.397 0.288 3.524 20 HA TRP 3 HA TRP 3 4.305 0.586 1.626 21 HB2 TRP 3 HB2 TRP 3 3.845 2.996 2.168 22 HB3 TRP 3 HB1 TRP 3 3.154 1.828 3.285 23 HD1 TRP 3 HD1 TRP 3 4.439 1.604 5.707 24 HE1 TRP 3 HE1 TRP 3 5.647 3.411 7.083 25 HE3 TRP 3 HE3 TRP 3 5.269 4.958 1.997 26 HZ2 TRP 3 HZ2 TRP 3 6.804 5.945 6.629 27 HZ3 TRP 3 HZ3 TRP 3 6.440 7.066 2.528 28 HH2 TRP 3 HH2 TRP 3 7.197 7.544 4.803 29 H THR 4 HN THR 4 6.705 2.739 3.093 30 HA THR 4 HA THR 4 8.049 4.241 1.916 31 HB THR 4 HB THR 4 9.397 1.621 1.270 32 HG1 THR 4 HG1 THR 4 8.907 2.869 3.754 33 HG21 THR 4 HG21 THR 4 10.529 3.639 0.478 34 HG22 THR 4 HG22 THR 4 11.438 2.891 1.790 35 HG23 THR 4 HG23 THR 4 10.461 4.327 2.100 36 H GLY 5 HN GLY 5 5.916 3.840 0.208 37 HA2 GLY 5 HA2 GLY 5 7.122 4.283 -2.335 38 HA3 GLY 5 HA1 GLY 5 6.378 2.693 -2.250 39 H LEU 6 HN LEU 6 4.935 5.218 -0.395 40 HA LEU 6 HA LEU 6 2.702 5.328 -2.312 41 HB2 LEU 6 HB1 LEU 6 1.466 6.246 -0.277 42 HB3 LEU 6 HB2 LEU 6 1.877 4.542 -0.277 43 HG LEU 6 HG LEU 6 3.948 5.238 1.074 44 HD11 LEU 6 HD11 LEU 6 2.250 7.696 1.454 45 HD12 LEU 6 HD12 LEU 6 3.844 7.624 0.705 46 HD13 LEU 6 HD13 LEU 6 3.661 7.270 2.424 47 HD21 LEU 6 HD21 LEU 6 1.212 5.485 2.299 48 HD22 LEU 6 HD22 LEU 6 2.713 5.159 3.168 49 HD23 LEU 6 HD23 LEU 6 2.092 3.984 2.008 50 H TYR 7 HN TYR 7 5.236 6.929 -2.247 51 HA TYR 7 HA TYR 7 4.005 9.532 -2.572 52 HB2 TYR 7 HB2 TYR 7 5.819 10.619 -1.258 53 HB3 TYR 7 HB1 TYR 7 4.763 9.592 -0.291 54 HD1 TYR 7 HD1 TYR 7 5.673 6.974 -0.564 55 HD2 TYR 7 HD2 TYR 7 8.013 10.516 -0.463 56 HE1 TYR 7 HE1 TYR 7 7.563 5.674 0.166 57 HE2 TYR 7 HE2 TYR 7 9.955 9.208 0.308 58 HH TYR 7 HH TYR 7 10.398 7.066 1.445 59 H THR 8 HN THR 8 6.858 7.485 -3.000 60 HA THR 8 HA THR 8 7.642 9.199 -5.270 61 HB THR 8 HB THR 8 9.981 8.363 -4.897 62 HG1 THR 8 HG1 THR 8 9.125 6.591 -3.456 63 HG21 THR 8 HG21 THR 8 8.658 9.974 -2.714 64 HG22 THR 8 HG22 THR 8 9.399 10.589 -4.191 65 HG23 THR 8 HG23 THR 8 10.402 9.851 -2.941 66 H LEU 9 HN LEU 9 6.038 6.554 -4.928 67 HA LEU 9 HA LEU 9 7.129 5.343 -7.316 68 HB2 LEU 9 HB1 LEU 9 6.986 3.911 -4.687 69 HB3 LEU 9 HB2 LEU 9 6.942 3.040 -6.209 70 HG LEU 9 HG LEU 9 9.191 4.850 -5.315 71 HD11 LEU 9 HD21 LEU 9 9.013 1.846 -5.399 72 HD12 LEU 9 HD22 LEU 9 9.065 2.847 -3.949 73 HD13 LEU 9 HD23 LEU 9 10.459 2.782 -5.025 74 HD21 LEU 9 HD11 LEU 9 8.961 4.765 -7.737 75 HD22 LEU 9 HD12 LEU 9 8.955 3.002 -7.686 76 HD23 LEU 9 HD13 LEU 9 10.401 3.892 -7.213 77 H LEU 10 HN LEU 10 4.772 5.179 -4.787 78 HA LEU 10 HA LEU 10 2.555 4.703 -4.718 79 HB2 LEU 10 HB2 LEU 10 2.415 5.621 -7.567 80 HB3 LEU 10 HB1 LEU 10 1.226 5.817 -6.292 81 HG LEU 10 HG LEU 10 3.788 7.330 -6.715 82 HD11 LEU 10 HD11 LEU 10 0.947 8.205 -6.219 83 HD12 LEU 10 HD12 LEU 10 1.757 8.168 -7.785 84 HD13 LEU 10 HD13 LEU 10 2.324 9.264 -6.526 85 HD21 LEU 10 HD21 LEU 10 2.180 7.186 -4.167 86 HD22 LEU 10 HD22 LEU 10 3.422 8.389 -4.511 87 HD23 LEU 10 HD23 LEU 10 3.860 6.683 -4.387 88 H SER 11 HN SER 11 4.543 2.787 -6.129 89 HA SER 11 HA SER 11 2.506 1.046 -7.354 90 HB2 SER 11 HB2 SER 11 4.335 1.637 -8.898 91 HB3 SER 11 HB1 SER 11 5.515 1.029 -7.737 92 HG SER 11 HG SER 11 3.571 -0.794 -8.310 93 H ARG 12 HN ARG 12 4.014 1.642 -4.579 94 HA ARG 12 HA ARG 12 4.279 -1.179 -3.796 95 HB2 ARG 12 HB1 ARG 12 5.556 1.327 -2.709 96 HB3 ARG 12 HB2 ARG 12 5.629 -0.221 -1.874 97 HG2 ARG 12 HG1 ARG 12 6.822 -1.203 -3.740 98 HG3 ARG 12 HG2 ARG 12 6.690 0.308 -4.643 99 HD2 ARG 12 HD2 ARG 12 8.054 1.455 -3.022 100 HD3 ARG 12 HD1 ARG 12 8.087 0.027 -1.987 101 HE ARG 12 HE ARG 12 9.128 -0.471 -4.608 102 HH11 ARG 12 HH11 ARG 12 11.587 0.443 -1.584 103 HH12 ARG 12 HH12 ARG 12 9.891 0.762 -1.440 104 HH21 ARG 12 HH21 ARG 12 11.359 -0.896 -4.806 105 HH22 ARG 12 HH22 ARG 12 12.421 -0.500 -3.497 106 H VAL 13 HN VAL 13 2.142 1.215 -3.744 107 HA VAL 13 HA VAL 13 1.128 0.559 -1.076 108 HB VAL 13 HB VAL 13 1.648 2.863 -1.094 109 HG11 VAL 13 HG21 VAL 13 1.840 3.143 -3.512 110 HG12 VAL 13 HG22 VAL 13 0.881 4.427 -2.779 111 HG13 VAL 13 HG23 VAL 13 0.084 3.117 -3.649 112 HG21 VAL 13 HG11 VAL 13 -0.493 2.293 -0.065 113 HG22 VAL 13 HG12 VAL 13 -1.306 2.606 -1.599 114 HG23 VAL 13 HG13 VAL 13 -0.505 3.922 -0.741 115 H ASN 14 HN ASN 14 -0.106 -1.187 -1.671 116 HA ASN 14 HA ASN 14 -1.879 -1.273 -3.852 117 HB2 ASN 14 HB1 ASN 14 -2.838 -3.222 -2.814 118 HB3 ASN 14 HB2 ASN 14 -1.102 -3.260 -2.527 119 HD21 ASN 14 HD21 ASN 14 -1.222 -1.201 -0.462 120 HD22 ASN 14 HD22 ASN 14 -1.890 -1.966 0.935 121 H ARG 15 HN ARG 15 -1.930 0.707 -1.240 122 HA ARG 15 HA ARG 15 -3.414 2.192 -0.405 123 HB2 ARG 15 HB2 ARG 15 -5.203 1.234 -2.649 124 HB3 ARG 15 HB1 ARG 15 -5.474 2.667 -1.668 125 HG2 ARG 15 HG2 ARG 15 -3.419 3.657 -2.523 126 HG3 ARG 15 HG1 ARG 15 -3.122 2.212 -3.492 127 HD2 ARG 15 HD2 ARG 15 -5.208 2.607 -4.713 128 HD3 ARG 15 HD1 ARG 15 -5.495 4.056 -3.749 129 HE ARG 15 HE ARG 15 -2.994 4.338 -4.918 130 HH11 ARG 15 HH11 ARG 15 -6.313 4.050 -5.940 131 HH12 ARG 15 HH12 ARG 15 -6.084 4.981 -7.382 132 HH21 ARG 15 HH21 ARG 15 -2.684 5.567 -6.814 133 HH22 ARG 15 HH22 ARG 15 -4.022 5.843 -7.879 134 H HIS 16 HN HIS 16 -5.526 2.356 0.732 135 HA HIS 16 HA HIS 16 -6.974 1.582 2.301 136 HB2 HIS 16 HB2 HIS 16 -7.144 -0.795 0.436 137 HB3 HIS 16 HB1 HIS 16 -8.272 -0.443 1.740 138 HD1 HIS 16 HD1 HIS 16 -7.560 0.319 -1.774 139 HD2 HIS 16 HD2 HIS 16 -9.862 1.930 1.287 140 HE1 HIS 16 HE1 HIS 16 -9.180 1.878 -2.900 141 HE2 HIS 16 HE2 HIS 16 -10.565 2.842 -1.029 142 H SER 17 HN SER 17 -5.675 1.344 4.068 143 HA SER 17 HA SER 17 -4.399 -1.278 4.462 144 HB2 SER 17 HB2 SER 17 -3.009 -0.156 6.167 145 HB3 SER 17 HB1 SER 17 -2.850 0.614 4.588 146 HG SER 17 HG SER 17 -3.125 2.181 6.187 147 H THR 18 HN THR 18 -5.076 -2.599 6.039 148 HA THR 18 HA THR 18 -6.430 -1.657 8.382 149 HB THR 18 HB THR 18 -8.326 -1.548 6.873 150 HG1 THR 18 HG1 THR 18 -8.231 -2.979 9.072 151 HG21 THR 18 HG21 THR 18 -7.761 -4.455 6.276 152 HG22 THR 18 HG22 THR 18 -7.527 -3.109 5.161 153 HG23 THR 18 HG23 THR 18 -9.151 -3.534 5.702 154 H ALA 19 HN ALA 19 -6.659 -3.248 9.973 155 HA ALA 19 HA ALA 19 -6.083 -5.108 11.145 156 HB1 ALA 19 HB1 ALA 19 -6.305 -6.485 8.471 157 HB2 ALA 19 HB2 ALA 19 -7.634 -6.199 9.594 158 HB3 ALA 19 HB3 ALA 19 -6.309 -7.268 10.051 159 H ILE 20 HN ILE 20 -4.054 -4.747 11.862 160 HA ILE 20 HA ILE 20 -1.789 -5.242 10.079 161 HB ILE 20 HB ILE 20 -1.794 -4.152 12.897 162 HG12 ILE 20 HG12 ILE 20 -1.484 -2.684 10.267 163 HG13 ILE 20 HG11 ILE 20 -2.951 -2.694 11.240 164 HG21 ILE 20 HG21 ILE 20 0.312 -5.208 12.317 165 HG22 ILE 20 HG22 ILE 20 0.506 -3.457 12.375 166 HG23 ILE 20 HG23 ILE 20 0.390 -4.280 10.821 167 HD11 ILE 20 HD11 ILE 20 -0.281 -1.586 12.072 168 HD12 ILE 20 HD12 ILE 20 -1.737 -1.613 13.066 169 HD13 ILE 20 HD13 ILE 20 -1.699 -0.655 11.585 170 H GLY 21 HN GLY 21 -0.528 -7.000 10.218 171 HA2 GLY 21 HA2 GLY 21 -0.635 -8.637 12.654 172 HA3 GLY 21 HA1 GLY 21 -1.015 -9.392 11.114 173 H ARG 22 HN ARG 22 0.689 -10.815 11.098 174 HA ARG 22 HA ARG 22 3.396 -9.791 11.388 175 HB2 ARG 22 HB1 ARG 22 3.996 -12.241 11.028 176 HB3 ARG 22 HB2 ARG 22 3.093 -11.853 12.485 177 HG2 ARG 22 HG1 ARG 22 1.026 -12.590 11.386 178 HG3 ARG 22 HG2 ARG 22 1.959 -13.016 9.949 179 HD2 ARG 22 HD1 ARG 22 1.528 -14.986 11.305 180 HD3 ARG 22 HD2 ARG 22 3.253 -14.620 11.269 181 HE ARG 22 HE ARG 22 2.253 -13.375 13.518 182 HH11 ARG 22 HH11 ARG 22 2.554 -17.352 13.872 183 HH12 ARG 22 HH12 ARG 22 2.474 -16.633 12.300 184 HH21 ARG 22 HH21 ARG 22 2.357 -14.315 15.592 185 HH22 ARG 22 HH22 ARG 22 2.487 -16.035 15.744
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