*HEADER NEUROPEPTIDE INHIBITOR 13-AUG-09 SMS20091 *TITLE SOLUTION STRUCTURE OF RSV_1NAL *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: RSV ANALOGUE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: SYNTHESIZED BY FMOC CHEMISTRY. *KEYWDS RSV, HELIX, NEUROPEPTIDE INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR D.P.FAIRLIE, H.N.HOANG !remark phi angle constraints !! 1nal2 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) 1.0 -65.0 25.0 2 !! K3 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) 1.0 -65.0 25.0 2 !! D4 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) 1.0 -65.0 25.0 2 !! E5 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) 1.0 -65.0 40.0 2 !! F6 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) 1.0 -65.0 30.0 2 !! D7 assign (resid 6 and name c ) (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) 1.0 -65.0 25.0 2 !! K8 assign (resid 7 and name c ) (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) 1.0 -65.0 30.0 2 !! S9 assign (resid 8 and name c ) (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) 1.0 -65.0 25.0 2 !! I10 assign (resid 9 and name c ) (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) 1.0 -65.0 40.0 2 !! R11 assign (resid 10 and name c ) (resid 11 and name n ) (resid 11 and name ca) (resid 11 and name c ) 1.0 -65.0 30.0 2 !! D12 !assign (resid 11 and name c ) (resid 12 and name n ) ! (resid 12 and name ca) (resid 12 and name c ) 1.0 -65.0 20.0 2 !! V13 !assign (resid 12 and name c ) (resid 13 and name n ) ! (resid 13 and name ca) (resid 13 and name c ) 1.0 -65.0 20.0 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 HA2 ACE 1 -0.052 8.173 0.698 2 H2 ACE 1 HA3 ACE 1 -1.375 8.382 -0.452 3 H3 ACE 1 HA1 ACE 1 -0.295 9.725 -0.107 4 H ALN 2 HN ALN 2 -0.605 9.245 -2.617 5 HA ALN 2 HA ALN 2 0.931 7.239 -3.784 6 HB2 ALN 2 HB2 ALN 2 -0.627 8.846 -4.962 7 HB3 ALN 2 HB1 ALN 2 0.656 10.047 -4.869 8 HD1 ALN 2 HD2 ALN 2 -0.159 6.680 -6.141 9 HE1 ALN 2 HE2 ALN 2 0.782 5.760 -8.221 10 HZ1 ALN 2 HZ1 ALN 2 2.508 7.021 -9.444 11 HG2 ALN 2 HE3 ALN 2 2.063 10.792 -5.499 12 HD3 ALN 2 HZ3 ALN 2 3.797 12.032 -6.728 13 HE3 ALN 2 HH ALN 2 4.723 11.103 -8.815 14 HZ2 ALN 2 HZ2 ALN 2 3.916 8.936 -9.656 15 H LYS 3 HN LYS 3 1.886 10.562 -2.951 16 HA LYS 3 HA LYS 3 4.661 10.069 -3.576 17 HB2 LYS 3 HB2 LYS 3 3.540 12.302 -3.842 18 HB3 LYS 3 HB1 LYS 3 3.479 12.416 -2.093 19 HG2 LYS 3 HG2 LYS 3 6.065 11.912 -2.327 20 HG3 LYS 3 HG1 LYS 3 5.804 12.620 -3.921 21 HD2 LYS 3 HD2 LYS 3 5.322 14.688 -3.075 22 HD3 LYS 3 HD1 LYS 3 4.692 14.041 -1.557 23 HE2 LYS 3 HE2 LYS 3 7.598 14.145 -2.372 24 HE3 LYS 3 HE1 LYS 3 6.811 15.214 -1.211 25 HZ1 LYS 3 HZ1 LYS 3 6.322 12.949 -0.023 26 H ASP 4 HN ASP 4 2.636 10.363 -0.732 27 HA ASP 4 HA ASP 4 4.336 10.587 1.359 28 HB2 ASP 4 HB2 ASP 4 2.011 8.659 1.166 29 HB3 ASP 4 HB1 ASP 4 2.790 9.133 2.670 30 H GLU 5 HN GLU 5 3.671 7.555 -0.375 31 HA GLU 5 HA GLU 5 5.334 5.916 1.201 32 HB2 GLU 5 HB2 GLU 5 5.290 4.377 -0.807 33 HB3 GLU 5 HB1 GLU 5 3.722 4.834 -0.157 34 HG2 GLU 5 HG2 GLU 5 3.424 6.450 -1.931 35 HG3 GLU 5 HG1 GLU 5 5.025 6.093 -2.558 36 H PHE 6 HN PHE 6 6.001 7.812 -1.724 37 HA PHE 6 HA PHE 6 8.628 6.848 -2.152 38 HB2 PHE 6 HB2 PHE 6 7.208 9.364 -3.015 39 HB3 PHE 6 HB1 PHE 6 8.886 9.057 -3.438 40 HD1 PHE 6 HD1 PHE 6 6.467 6.305 -3.277 41 HD2 PHE 6 HD2 PHE 6 8.406 9.128 -5.800 42 HE1 PHE 6 HE1 PHE 6 5.721 5.044 -5.250 43 HE2 PHE 6 HE2 PHE 6 7.669 7.868 -7.779 44 HZ PHE 6 HZ PHE 6 6.324 5.823 -7.506 45 H ASP 7 HN ASP 7 7.548 9.958 -0.712 46 HA ASP 7 HA ASP 7 10.098 10.814 0.075 47 HB2 ASP 7 HB2 ASP 7 7.369 11.511 1.162 48 HB3 ASP 7 HB1 ASP 7 8.846 12.283 1.727 49 H LYS 8 HN LYS 8 7.645 8.985 1.901 50 HA LYS 8 HA LYS 8 9.080 8.917 4.327 51 HB2 LYS 8 HB2 LYS 8 6.705 8.417 4.273 52 HB3 LYS 8 HB1 LYS 8 6.992 7.006 3.263 53 HG2 LYS 8 HG2 LYS 8 8.323 7.180 5.925 54 HG3 LYS 8 HG1 LYS 8 6.613 6.755 5.835 55 HD2 LYS 8 HD2 LYS 8 7.028 4.773 4.721 56 HD3 LYS 8 HD1 LYS 8 8.579 5.327 4.091 57 HE2 LYS 8 HE2 LYS 8 8.500 5.224 7.000 58 HE3 LYS 8 HE1 LYS 8 8.201 3.657 6.249 59 HZ1 LYS 8 HZ1 LYS 8 10.343 4.195 4.955 60 H SER 9 HN SER 9 8.996 6.668 1.576 61 HA SER 9 HA SER 9 10.497 4.588 2.626 62 HB2 SER 9 HB2 SER 9 9.403 4.472 0.426 63 HB3 SER 9 HB1 SER 9 10.557 5.640 -0.216 64 HG SER 9 HG SER 9 12.065 4.137 -0.283 65 H ILE 10 HN ILE 10 11.639 7.532 0.994 66 HA ILE 10 HA ILE 10 14.405 6.934 1.190 67 HB ILE 10 HB ILE 10 13.045 9.627 0.946 68 HG12 ILE 10 HG12 ILE 10 14.196 7.805 -1.184 69 HG13 ILE 10 HG11 ILE 10 12.482 8.074 -0.886 70 HG21 ILE 10 HG21 ILE 10 15.913 8.785 0.660 71 HG22 ILE 10 HG22 ILE 10 15.234 10.073 1.656 72 HG23 ILE 10 HG23 ILE 10 15.286 10.250 -0.098 73 HD11 ILE 10 HD11 ILE 10 12.966 10.532 -1.355 74 HD12 ILE 10 HD12 ILE 10 12.990 9.417 -2.721 75 HD13 ILE 10 HD13 ILE 10 14.505 9.972 -2.011 76 H ARG 11 HN ARG 11 12.176 8.812 3.213 77 HA ARG 11 HA ARG 11 13.972 9.889 5.034 78 HB2 ARG 11 HB2 ARG 11 11.586 10.497 4.900 79 HB3 ARG 11 HB1 ARG 11 11.154 8.932 5.572 80 HG2 ARG 11 HG2 ARG 11 11.043 10.644 7.275 81 HG3 ARG 11 HG1 ARG 11 12.338 9.504 7.643 82 HD2 ARG 11 HD2 ARG 11 13.051 11.803 8.043 83 HD3 ARG 11 HD1 ARG 11 13.981 11.068 6.738 84 HE ARG 11 HE ARG 11 11.787 12.453 5.650 85 HH11 ARG 11 HH11 ARG 11 14.849 13.092 7.230 86 HH12 ARG 11 HH12 ARG 11 15.056 14.633 6.468 87 HH21 ARG 11 HH21 ARG 11 12.069 14.477 4.651 88 HH22 ARG 11 HH22 ARG 11 13.479 15.419 5.004 89 H ASP 12 HN ASP 12 12.279 6.749 5.186 90 HA ASP 12 HA ASP 12 13.276 5.914 7.667 91 HB2 ASP 12 HB2 ASP 12 12.446 4.292 5.253 92 HB3 ASP 12 HB1 ASP 12 12.828 3.583 6.817 93 H VAL 13 HN VAL 13 14.556 5.452 4.394 94 HA VAL 13 HA VAL 13 17.253 5.448 5.253 95 HB VAL 13 HB VAL 13 16.681 3.186 6.042 96 HG11 VAL 13 HG11 VAL 13 16.031 1.427 4.584 97 HG12 VAL 13 HG12 VAL 13 16.237 2.444 3.159 98 HG13 VAL 13 HG13 VAL 13 14.928 2.771 4.295 99 HG21 VAL 13 HG21 VAL 13 18.813 2.736 5.634 100 HG22 VAL 13 HG22 VAL 13 18.823 3.902 4.311 101 HG23 VAL 13 HG23 VAL 13 18.391 2.221 4.001 102 HN1 NH2 14 HN1 NH2 14 14.977 4.445 2.729 103 HN2 NH2 14 HN2 NH2 14 15.934 4.995 1.402 Start of MODEL 2 1 H1 ACE 1 HA2 ACE 1 -1.135 8.839 -1.219 2 H2 ACE 1 HA3 ACE 1 -0.671 7.483 -0.189 3 H3 ACE 1 HA1 ACE 1 -1.409 7.180 -1.755 4 H ALN 2 HN ALN 2 -0.269 8.077 -3.624 5 HA ALN 2 HA ALN 2 2.277 6.992 -3.767 6 HB2 ALN 2 HB2 ALN 2 1.123 7.342 -5.799 7 HB3 ALN 2 HB1 ALN 2 0.869 9.047 -5.457 8 HD1 ALN 2 HD2 ALN 2 2.033 10.480 -6.738 9 HE1 ALN 2 HE2 ALN 2 4.017 11.096 -8.057 10 HZ1 ALN 2 HZ1 ALN 2 5.904 9.525 -8.233 11 HG2 ALN 2 HE3 ALN 2 2.963 6.163 -5.069 12 HD3 ALN 2 HZ3 ALN 2 4.860 4.608 -5.260 13 HE3 ALN 2 HH ALN 2 6.840 5.243 -6.580 14 HZ2 ALN 2 HZ2 ALN 2 6.913 7.432 -7.703 15 H LYS 3 HN LYS 3 1.349 10.353 -3.137 16 HA LYS 3 HA LYS 3 3.938 11.453 -3.212 17 HB2 LYS 3 HB2 LYS 3 1.708 12.678 -3.256 18 HB3 LYS 3 HB1 LYS 3 1.642 12.453 -1.518 19 HG2 LYS 3 HG2 LYS 3 3.774 13.974 -3.012 20 HG3 LYS 3 HG1 LYS 3 2.422 14.685 -2.133 21 HD2 LYS 3 HD2 LYS 3 3.787 14.767 -0.369 22 HD3 LYS 3 HD1 LYS 3 3.606 13.016 -0.270 23 HE2 LYS 3 HE2 LYS 3 5.527 13.133 -2.122 24 HE3 LYS 3 HE1 LYS 3 5.863 14.648 -1.285 25 HZ1 LYS 3 HZ1 LYS 3 5.568 12.543 0.580 26 H ASP 4 HN ASP 4 1.960 10.865 -0.288 27 HA ASP 4 HA ASP 4 3.985 11.226 1.562 28 HB2 ASP 4 HB2 ASP 4 2.534 9.977 3.151 29 HB3 ASP 4 HB1 ASP 4 1.694 11.239 2.260 30 H GLU 5 HN GLU 5 3.092 8.195 -0.080 31 HA GLU 5 HA GLU 5 4.724 6.542 1.535 32 HB2 GLU 5 HB2 GLU 5 4.364 4.808 -0.075 33 HB3 GLU 5 HB1 GLU 5 2.867 5.709 0.100 34 HG2 GLU 5 HG2 GLU 5 3.418 6.937 -1.976 35 HG3 GLU 5 HG1 GLU 5 4.842 5.917 -2.161 36 H PHE 6 HN PHE 6 5.349 8.166 -1.567 37 HA PHE 6 HA PHE 6 7.883 7.046 -2.039 38 HB2 PHE 6 HB2 PHE 6 6.594 8.231 -3.763 39 HB3 PHE 6 HB1 PHE 6 6.814 9.745 -2.895 40 HD1 PHE 6 HD2 PHE 6 9.167 6.993 -3.810 41 HD2 PHE 6 HD1 PHE 6 8.187 11.124 -4.109 42 HE1 PHE 6 HE2 PHE 6 11.253 7.394 -5.050 43 HE2 PHE 6 HE1 PHE 6 10.271 11.531 -5.352 44 HZ PHE 6 HZ PHE 6 11.807 9.665 -5.823 45 H ASP 7 HN ASP 7 7.011 10.159 -0.517 46 HA ASP 7 HA ASP 7 9.616 11.018 0.038 47 HB2 ASP 7 HB2 ASP 7 7.133 11.618 1.664 48 HB3 ASP 7 HB1 ASP 7 8.621 12.562 1.637 49 H LYS 8 HN LYS 8 7.413 8.973 1.919 50 HA LYS 8 HA LYS 8 9.140 8.816 4.183 51 HB2 LYS 8 HB2 LYS 8 6.704 8.415 4.344 52 HB3 LYS 8 HB1 LYS 8 6.898 6.946 3.395 53 HG2 LYS 8 HG2 LYS 8 8.476 7.292 5.903 54 HG3 LYS 8 HG1 LYS 8 6.776 6.833 5.996 55 HD2 LYS 8 HD2 LYS 8 7.137 4.816 4.874 56 HD3 LYS 8 HD1 LYS 8 8.686 5.346 4.222 57 HE2 LYS 8 HE2 LYS 8 8.470 5.252 7.165 58 HE3 LYS 8 HE1 LYS 8 8.438 3.698 6.334 59 HZ1 LYS 8 HZ1 LYS 8 10.691 5.469 6.618 60 H SER 9 HN SER 9 8.692 6.855 1.267 61 HA SER 9 HA SER 9 10.111 4.580 1.947 62 HB2 SER 9 HB2 SER 9 10.037 6.025 -0.714 63 HB3 SER 9 HB1 SER 9 10.686 4.402 -0.487 64 HG SER 9 HG SER 9 8.113 5.205 -0.735 65 H ILE 10 HN ILE 10 11.396 7.611 0.571 66 HA ILE 10 HA ILE 10 14.123 6.771 0.776 67 HB ILE 10 HB ILE 10 13.474 8.473 -0.858 68 HG12 ILE 10 HG12 ILE 10 15.353 9.587 1.239 69 HG13 ILE 10 HG11 ILE 10 15.794 8.414 0.002 70 HG21 ILE 10 HG21 ILE 10 12.943 10.769 -0.135 71 HG22 ILE 10 HG22 ILE 10 12.881 10.208 1.535 72 HG23 ILE 10 HG23 ILE 10 11.718 9.601 0.357 73 HD11 ILE 10 HD11 ILE 10 16.039 9.990 -1.553 74 HD12 ILE 10 HD12 ILE 10 16.072 11.118 -0.198 75 HD13 ILE 10 HD13 ILE 10 14.567 10.832 -1.070 76 H ARG 11 HN ARG 11 11.900 8.567 2.824 77 HA ARG 11 HA ARG 11 13.725 9.591 4.694 78 HB2 ARG 11 HB2 ARG 11 11.409 10.360 4.525 79 HB3 ARG 11 HB1 ARG 11 10.831 8.791 5.057 80 HG2 ARG 11 HG2 ARG 11 12.646 10.414 6.795 81 HG3 ARG 11 HG1 ARG 11 10.914 10.742 6.737 82 HD2 ARG 11 HD2 ARG 11 10.476 8.394 7.352 83 HD3 ARG 11 HD1 ARG 11 12.210 8.116 7.472 84 HE ARG 11 HE ARG 11 10.545 9.285 9.438 85 HH11 ARG 11 HH11 ARG 11 13.780 9.488 8.103 86 HH12 ARG 11 HH12 ARG 11 14.457 10.180 9.537 87 HH21 ARG 11 HH21 ARG 11 11.449 10.191 11.322 88 HH22 ARG 11 HH22 ARG 11 13.137 10.576 11.365 89 H ASP 12 HN ASP 12 12.063 6.461 4.527 90 HA ASP 12 HA ASP 12 12.516 5.380 6.994 91 HB2 ASP 12 HB2 ASP 12 12.709 4.087 4.275 92 HB3 ASP 12 HB1 ASP 12 12.852 3.162 5.758 93 H VAL 13 HN VAL 13 14.819 5.208 4.261 94 HA VAL 13 HA VAL 13 16.902 4.128 5.910 95 HB VAL 13 HB VAL 13 18.361 4.388 3.943 96 HG11 VAL 13 HG11 VAL 13 17.017 2.383 4.156 97 HG12 VAL 13 HG12 VAL 13 17.152 2.845 2.460 98 HG13 VAL 13 HG13 VAL 13 15.665 3.175 3.348 99 HG21 VAL 13 HG21 VAL 13 17.440 5.192 1.819 100 HG22 VAL 13 HG22 VAL 13 17.454 6.464 3.040 101 HG23 VAL 13 HG23 VAL 13 15.946 5.644 2.639 102 HN1 NH2 14 HN1 NH2 14 16.123 7.329 4.647 103 HN2 NH2 14 HN2 NH2 14 17.336 8.175 5.538 Start of MODEL 3 1 H1 ACE 1 HA2 ACE 1 0.916 5.894 -0.669 2 H2 ACE 1 HA3 ACE 1 -0.304 5.955 -1.942 3 H3 ACE 1 HA1 ACE 1 -0.130 7.307 -0.830 4 H ALN 2 HN ALN 2 -0.106 8.133 -3.197 5 HA ALN 2 HA ALN 2 2.245 7.883 -4.688 6 HB2 ALN 2 HB2 ALN 2 0.197 8.889 -5.587 7 HB3 ALN 2 HB1 ALN 2 0.369 10.250 -4.487 8 HD1 ALN 2 HD2 ALN 2 1.181 12.171 -5.352 9 HE1 ALN 2 HE2 ALN 2 2.495 13.406 -7.028 10 HZ1 ALN 2 HZ1 ALN 2 3.776 12.171 -8.730 11 HG2 ALN 2 HE3 ALN 2 1.864 7.615 -6.371 12 HD3 ALN 2 HZ3 ALN 2 3.150 6.398 -8.079 13 HE3 ALN 2 HH ALN 2 4.459 7.647 -9.752 14 HZ2 ALN 2 HZ2 ALN 2 4.479 10.109 -9.704 15 H LYS 3 HN LYS 3 1.380 10.247 -2.187 16 HA LYS 3 HA LYS 3 4.018 11.457 -2.293 17 HB2 LYS 3 HB2 LYS 3 2.428 13.095 -1.946 18 HB3 LYS 3 HB1 LYS 3 1.434 12.077 -0.927 19 HG2 LYS 3 HG2 LYS 3 2.551 13.988 0.234 20 HG3 LYS 3 HG1 LYS 3 2.855 12.402 0.940 21 HD2 LYS 3 HD2 LYS 3 4.965 12.477 -0.642 22 HD3 LYS 3 HD1 LYS 3 4.699 14.217 -0.537 23 HE2 LYS 3 HE2 LYS 3 5.043 14.256 1.766 24 HE3 LYS 3 HE1 LYS 3 4.766 12.523 1.932 25 HZ1 LYS 3 HZ1 LYS 3 7.171 13.689 0.685 26 H ASP 4 HN ASP 4 2.015 10.145 0.322 27 HA ASP 4 HA ASP 4 3.781 10.036 2.363 28 HB2 ASP 4 HB2 ASP 4 1.446 9.387 2.597 29 HB3 ASP 4 HB1 ASP 4 1.742 7.912 1.683 30 H GLU 5 HN GLU 5 3.461 7.432 -0.072 31 HA GLU 5 HA GLU 5 5.410 5.752 1.075 32 HB2 GLU 5 HB2 GLU 5 3.726 4.972 -0.535 33 HB3 GLU 5 HB1 GLU 5 4.512 5.900 -1.804 34 HG2 GLU 5 HG2 GLU 5 6.533 4.536 -1.535 35 HG3 GLU 5 HG1 GLU 5 5.714 3.590 -0.294 36 H PHE 6 HN PHE 6 5.696 8.230 -1.458 37 HA PHE 6 HA PHE 6 8.288 7.664 -2.285 38 HB2 PHE 6 HB2 PHE 6 6.649 10.171 -2.310 39 HB3 PHE 6 HB1 PHE 6 8.320 10.197 -2.861 40 HD1 PHE 6 HD1 PHE 6 6.065 7.313 -3.340 41 HD2 PHE 6 HD2 PHE 6 7.848 10.744 -5.124 42 HE1 PHE 6 HE1 PHE 6 5.354 6.527 -5.557 43 HE2 PHE 6 HE2 PHE 6 7.137 9.960 -7.344 44 HZ PHE 6 HZ PHE 6 5.891 7.850 -7.562 45 H ASP 7 HN ASP 7 7.521 10.444 -0.128 46 HA ASP 7 HA ASP 7 10.230 10.755 0.599 47 HB2 ASP 7 HB2 ASP 7 9.256 12.194 2.509 48 HB3 ASP 7 HB1 ASP 7 9.038 12.719 0.847 49 H LYS 8 HN LYS 8 7.630 8.929 2.149 50 HA LYS 8 HA LYS 8 8.934 8.492 4.609 51 HB2 LYS 8 HB2 LYS 8 6.564 8.032 4.344 52 HB3 LYS 8 HB1 LYS 8 6.904 6.796 3.146 53 HG2 LYS 8 HG2 LYS 8 6.432 5.574 5.046 54 HG3 LYS 8 HG1 LYS 8 8.191 5.612 5.031 55 HD2 LYS 8 HD2 LYS 8 6.470 7.507 6.630 56 HD3 LYS 8 HD1 LYS 8 7.148 6.013 7.272 57 HE2 LYS 8 HE2 LYS 8 8.662 8.415 6.260 58 HE3 LYS 8 HE1 LYS 8 8.543 7.856 7.925 59 HZ1 LYS 8 HZ1 LYS 8 9.762 6.096 5.929 60 H SER 9 HN SER 9 8.855 6.510 1.644 61 HA SER 9 HA SER 9 10.452 4.417 2.586 62 HB2 SER 9 HB2 SER 9 10.814 3.833 0.233 63 HB3 SER 9 HB1 SER 9 9.129 4.258 0.524 64 HG SER 9 HG SER 9 11.041 5.530 -1.011 65 H ILE 10 HN ILE 10 11.436 7.361 0.815 66 HA ILE 10 HA ILE 10 14.203 6.623 0.849 67 HB ILE 10 HB ILE 10 13.311 8.003 -0.955 68 HG12 ILE 10 HG12 ILE 10 15.380 9.474 0.696 69 HG13 ILE 10 HG11 ILE 10 15.713 8.125 -0.385 70 HG21 ILE 10 HG21 ILE 10 13.091 10.271 1.011 71 HG22 ILE 10 HG22 ILE 10 11.718 9.282 0.516 72 HG23 ILE 10 HG23 ILE 10 12.587 10.244 -0.678 73 HD11 ILE 10 HD11 ILE 10 14.668 9.612 -2.205 74 HD12 ILE 10 HD12 ILE 10 16.295 9.982 -1.633 75 HD13 ILE 10 HD13 ILE 10 14.922 10.926 -1.057 76 H ARG 11 HN ARG 11 12.262 8.931 2.751 77 HA ARG 11 HA ARG 11 14.415 10.098 4.135 78 HB2 ARG 11 HB2 ARG 11 12.178 11.101 4.040 79 HB3 ARG 11 HB1 ARG 11 11.544 9.792 5.028 80 HG2 ARG 11 HG2 ARG 11 12.961 10.495 6.884 81 HG3 ARG 11 HG1 ARG 11 13.619 11.798 5.892 82 HD2 ARG 11 HD2 ARG 11 11.378 12.769 5.692 83 HD3 ARG 11 HD1 ARG 11 10.728 11.469 6.691 84 HE ARG 11 HE ARG 11 12.786 12.724 8.111 85 HH11 ARG 11 HH11 ARG 11 9.569 13.444 6.931 86 HH12 ARG 11 HH12 ARG 11 9.231 14.585 8.188 87 HH21 ARG 11 HH21 ARG 11 12.334 14.228 9.765 88 HH22 ARG 11 HH22 ARG 11 10.800 15.031 9.796 89 H ASP 12 HN ASP 12 12.191 7.506 5.206 90 HA ASP 12 HA ASP 12 13.587 7.066 7.646 91 HB2 ASP 12 HB2 ASP 12 11.655 5.222 6.225 92 HB3 ASP 12 HB1 ASP 12 12.147 5.112 7.913 93 H VAL 13 HN VAL 13 13.689 5.474 4.474 94 HA VAL 13 HA VAL 13 16.239 4.269 5.239 95 HB VAL 13 HB VAL 13 15.584 2.086 4.202 96 HG11 VAL 13 HG11 VAL 13 15.637 2.505 6.660 97 HG12 VAL 13 HG12 VAL 13 14.528 1.225 6.168 98 HG13 VAL 13 HG13 VAL 13 13.903 2.819 6.593 99 HG21 VAL 13 HG21 VAL 13 13.708 2.480 2.889 100 HG22 VAL 13 HG22 VAL 13 12.911 3.438 4.137 101 HG23 VAL 13 HG23 VAL 13 13.023 1.687 4.307 102 HN1 NH2 14 HN1 NH2 14 16.998 5.954 3.817 103 HN2 NH2 14 HN2 NH2 14 16.966 5.718 2.106 Start of MODEL 4 1 H1 ACE 1 HA2 ACE 1 -1.782 8.249 -0.502 2 H2 ACE 1 HA3 ACE 1 -0.850 9.707 -0.155 3 H3 ACE 1 HA1 ACE 1 -0.649 8.279 0.851 4 H ALN 2 HN ALN 2 -0.762 8.888 -2.617 5 HA ALN 2 HA ALN 2 1.075 6.915 -3.286 6 HB2 ALN 2 HB2 ALN 2 -0.378 8.176 -4.889 7 HB3 ALN 2 HB1 ALN 2 0.710 9.548 -4.729 8 HD1 ALN 2 HD2 ALN 2 0.581 5.984 -5.712 9 HE1 ALN 2 HE2 ALN 2 1.977 5.032 -7.504 10 HZ1 ALN 2 HZ1 ALN 2 3.692 6.428 -8.589 11 HG2 ALN 2 HE3 ALN 2 2.064 10.438 -5.233 12 HD3 ALN 2 HZ3 ALN 2 3.785 11.816 -6.323 13 HE3 ALN 2 HH ALN 2 5.175 10.854 -8.116 14 HZ2 ALN 2 HZ2 ALN 2 4.837 8.514 -8.808 15 H LYS 3 HN LYS 3 1.667 10.385 -2.743 16 HA LYS 3 HA LYS 3 4.476 10.247 -3.076 17 HB2 LYS 3 HB2 LYS 3 3.111 12.345 -3.182 18 HB3 LYS 3 HB1 LYS 3 2.946 12.267 -1.436 19 HG2 LYS 3 HG2 LYS 3 5.621 12.052 -1.671 20 HG3 LYS 3 HG1 LYS 3 5.256 13.046 -3.081 21 HD2 LYS 3 HD2 LYS 3 4.508 14.805 -1.817 22 HD3 LYS 3 HD1 LYS 3 4.021 13.772 -0.470 23 HE2 LYS 3 HE2 LYS 3 6.854 14.456 -1.259 24 HE3 LYS 3 HE1 LYS 3 5.972 15.117 0.118 25 HZ1 LYS 3 HZ1 LYS 3 5.882 12.713 0.911 26 H ASP 4 HN ASP 4 2.381 10.180 -0.229 27 HA ASP 4 HA ASP 4 4.121 10.300 1.851 28 HB2 ASP 4 HB2 ASP 4 1.797 8.382 1.563 29 HB3 ASP 4 HB1 ASP 4 2.614 8.728 3.083 30 H GLU 5 HN GLU 5 3.491 7.420 -0.135 31 HA GLU 5 HA GLU 5 5.254 5.708 1.292 32 HB2 GLU 5 HB2 GLU 5 3.495 4.797 -0.122 33 HB3 GLU 5 HB1 GLU 5 4.211 5.545 -1.543 34 HG2 GLU 5 HG2 GLU 5 4.678 3.152 -1.429 35 HG3 GLU 5 HG1 GLU 5 6.152 4.115 -1.362 36 H PHE 6 HN PHE 6 5.630 7.676 -1.639 37 HA PHE 6 HA PHE 6 8.236 6.886 -2.310 38 HB2 PHE 6 HB2 PHE 6 6.769 8.069 -3.863 39 HB3 PHE 6 HB1 PHE 6 6.811 9.501 -2.845 40 HD1 PHE 6 HD1 PHE 6 9.644 7.304 -3.830 41 HD2 PHE 6 HD2 PHE 6 7.765 11.103 -4.233 42 HE1 PHE 6 HE1 PHE 6 11.593 8.131 -5.083 43 HE2 PHE 6 HE2 PHE 6 9.711 11.935 -5.487 44 HZ PHE 6 HZ PHE 6 11.628 10.448 -5.913 45 H ASP 7 HN ASP 7 7.161 9.787 -0.481 46 HA ASP 7 HA ASP 7 9.700 10.810 0.046 47 HB2 ASP 7 HB2 ASP 7 7.111 11.061 1.566 48 HB3 ASP 7 HB1 ASP 7 8.585 11.849 2.115 49 H LYS 8 HN LYS 8 7.744 8.581 2.053 50 HA LYS 8 HA LYS 8 9.682 8.335 4.094 51 HB2 LYS 8 HB2 LYS 8 7.432 6.499 3.280 52 HB3 LYS 8 HB1 LYS 8 8.450 6.211 4.681 53 HG2 LYS 8 HG2 LYS 8 7.714 8.691 5.261 54 HG3 LYS 8 HG1 LYS 8 6.342 8.251 4.246 55 HD2 LYS 8 HD2 LYS 8 5.587 7.606 6.325 56 HD3 LYS 8 HD1 LYS 8 6.297 6.103 5.737 57 HE2 LYS 8 HE2 LYS 8 7.662 8.093 7.554 58 HE3 LYS 8 HE1 LYS 8 6.910 6.588 8.074 59 HZ1 LYS 8 HZ1 LYS 8 8.690 5.397 7.162 60 H SER 9 HN SER 9 9.073 6.440 1.163 61 HA SER 9 HA SER 9 10.769 4.312 1.526 62 HB2 SER 9 HB2 SER 9 9.334 4.583 -0.459 63 HB3 SER 9 HB1 SER 9 10.385 5.872 -1.043 64 HG SER 9 HG SER 9 10.773 3.124 -1.027 65 H ILE 10 HN ILE 10 11.616 7.632 0.639 66 HA ILE 10 HA ILE 10 14.451 6.915 0.498 67 HB ILE 10 HB ILE 10 13.114 9.572 -0.033 68 HG12 ILE 10 HG12 ILE 10 12.458 7.929 -1.697 69 HG13 ILE 10 HG11 ILE 10 13.603 9.057 -2.414 70 HG21 ILE 10 HG21 ILE 10 15.332 10.043 0.588 71 HG22 ILE 10 HG22 ILE 10 15.330 10.051 -1.175 72 HG23 ILE 10 HG23 ILE 10 15.963 8.656 -0.301 73 HD11 ILE 10 HD11 ILE 10 14.124 6.845 -3.149 74 HD12 ILE 10 HD12 ILE 10 14.164 6.252 -1.488 75 HD13 ILE 10 HD13 ILE 10 15.394 7.384 -2.049 76 H ARG 11 HN ARG 11 12.314 9.104 2.330 77 HA ARG 11 HA ARG 11 14.373 10.116 4.015 78 HB2 ARG 11 HB2 ARG 11 11.368 10.139 4.326 79 HB3 ARG 11 HB1 ARG 11 12.480 11.023 5.361 80 HG2 ARG 11 HG2 ARG 11 13.186 12.404 3.544 81 HG3 ARG 11 HG1 ARG 11 12.289 11.422 2.384 82 HD2 ARG 11 HD2 ARG 11 11.131 13.528 2.945 83 HD3 ARG 11 HD1 ARG 11 10.191 12.099 3.366 84 HE ARG 11 HE ARG 11 10.217 12.807 5.525 85 HH11 ARG 11 HH11 ARG 11 12.931 14.317 3.898 86 HH12 ARG 11 HH12 ARG 11 13.421 15.215 5.294 87 HH21 ARG 11 HH21 ARG 11 10.873 13.994 7.355 88 HH22 ARG 11 HH22 ARG 11 12.254 15.033 7.254 89 H ASP 12 HN ASP 12 11.667 7.892 4.742 90 HA ASP 12 HA ASP 12 12.385 7.302 7.369 91 HB2 ASP 12 HB2 ASP 12 10.896 5.587 5.369 92 HB3 ASP 12 HB1 ASP 12 10.974 5.266 7.096 93 H VAL 13 HN VAL 13 12.997 5.267 4.482 94 HA VAL 13 HA VAL 13 15.137 3.938 6.006 95 HB VAL 13 HB VAL 13 14.959 2.074 4.408 96 HG11 VAL 13 HG11 VAL 13 12.857 1.175 5.226 97 HG12 VAL 13 HG12 VAL 13 12.323 2.791 5.687 98 HG13 VAL 13 HG13 VAL 13 13.693 2.047 6.511 99 HG21 VAL 13 HG21 VAL 13 12.697 3.699 3.255 100 HG22 VAL 13 HG22 VAL 13 12.939 1.983 2.931 101 HG23 VAL 13 HG23 VAL 13 14.159 3.155 2.434 102 HN1 NH2 14 HN1 NH2 14 14.405 5.415 2.878 103 HN2 NH2 14 HN2 NH2 14 16.048 5.601 2.383 Start of MODEL 5 1 H1 ACE 1 HA2 ACE 1 -0.939 8.070 -2.242 2 H2 ACE 1 HA3 ACE 1 -0.721 7.406 -0.622 3 H3 ACE 1 HA1 ACE 1 -1.048 6.329 -1.975 4 H ALN 2 HN ALN 2 0.535 6.990 -3.889 5 HA ALN 2 HA ALN 2 3.015 6.000 -3.028 6 HB2 ALN 2 HB2 ALN 2 3.803 6.445 -5.305 7 HB3 ALN 2 HB1 ALN 2 2.205 5.713 -5.324 8 HD1 ALN 2 HD2 ALN 2 0.341 6.829 -6.212 9 HE1 ALN 2 HE2 ALN 2 -0.521 8.642 -7.636 10 HZ1 ALN 2 HZ1 ALN 2 0.919 10.567 -8.171 11 HG2 ALN 2 HE3 ALN 2 4.757 8.107 -5.144 12 HD3 ALN 2 HZ3 ALN 2 6.182 10.036 -5.693 13 HE3 ALN 2 HH ALN 2 5.303 11.847 -7.115 14 HZ2 ALN 2 HZ2 ALN 2 3.002 11.715 -7.984 15 H LYS 3 HN LYS 3 1.888 9.303 -3.522 16 HA LYS 3 HA LYS 3 4.342 10.634 -3.490 17 HB2 LYS 3 HB2 LYS 3 2.073 11.615 -4.016 18 HB3 LYS 3 HB1 LYS 3 1.764 11.668 -2.290 19 HG2 LYS 3 HG2 LYS 3 4.021 13.111 -3.670 20 HG3 LYS 3 HG1 LYS 3 2.473 13.836 -3.242 21 HD2 LYS 3 HD2 LYS 3 3.313 14.333 -1.246 22 HD3 LYS 3 HD1 LYS 3 3.438 12.610 -0.901 23 HE2 LYS 3 HE2 LYS 3 5.637 13.029 -2.462 24 HE3 LYS 3 HE1 LYS 3 5.517 14.559 -1.594 25 HZ1 LYS 3 HZ1 LYS 3 5.245 12.523 0.279 26 H ASP 4 HN ASP 4 2.092 10.425 -0.711 27 HA ASP 4 HA ASP 4 3.920 11.276 1.211 28 HB2 ASP 4 HB2 ASP 4 2.352 10.298 2.874 29 HB3 ASP 4 HB1 ASP 4 1.554 11.299 1.668 30 H GLU 5 HN GLU 5 3.257 8.006 0.043 31 HA GLU 5 HA GLU 5 4.719 6.626 2.018 32 HB2 GLU 5 HB2 GLU 5 3.071 5.573 0.480 33 HB3 GLU 5 HB1 GLU 5 4.213 5.779 -0.840 34 HG2 GLU 5 HG2 GLU 5 4.325 3.522 -0.076 35 HG3 GLU 5 HG1 GLU 5 5.817 4.341 0.372 36 H PHE 6 HN PHE 6 5.663 7.840 -1.187 37 HA PHE 6 HA PHE 6 8.298 6.814 -1.143 38 HB2 PHE 6 HB2 PHE 6 7.181 7.497 -3.220 39 HB3 PHE 6 HB1 PHE 6 7.184 9.171 -2.679 40 HD1 PHE 6 HD2 PHE 6 9.877 6.596 -2.546 41 HD2 PHE 6 HD1 PHE 6 8.555 10.314 -4.145 42 HE1 PHE 6 HE2 PHE 6 12.081 6.929 -3.586 43 HE2 PHE 6 HE1 PHE 6 10.757 10.651 -5.189 44 HZ PHE 6 HZ PHE 6 12.523 8.958 -4.910 45 H ASP 7 HN ASP 7 6.993 10.025 -0.285 46 HA ASP 7 HA ASP 7 9.404 11.314 0.226 47 HB2 ASP 7 HB2 ASP 7 6.730 11.725 1.579 48 HB3 ASP 7 HB1 ASP 7 8.096 12.831 1.703 49 H LYS 8 HN LYS 8 7.452 9.276 2.392 50 HA LYS 8 HA LYS 8 9.222 9.672 4.630 51 HB2 LYS 8 HB2 LYS 8 6.688 8.992 4.612 52 HB3 LYS 8 HB1 LYS 8 7.314 7.364 4.415 53 HG2 LYS 8 HG2 LYS 8 7.840 9.238 6.713 54 HG3 LYS 8 HG1 LYS 8 6.863 7.772 6.739 55 HD2 LYS 8 HD2 LYS 8 9.837 7.897 6.241 56 HD3 LYS 8 HD1 LYS 8 9.070 7.429 7.753 57 HE2 LYS 8 HE2 LYS 8 8.366 5.403 6.934 58 HE3 LYS 8 HE1 LYS 8 8.321 5.971 5.266 59 HZ1 LYS 8 HZ1 LYS 8 10.340 4.934 5.110 60 H SER 9 HN SER 9 8.575 7.021 2.344 61 HA SER 9 HA SER 9 10.233 5.055 3.259 62 HB2 SER 9 HB2 SER 9 8.749 4.745 1.352 63 HB3 SER 9 HB1 SER 9 9.748 5.817 0.373 64 HG SER 9 HG SER 9 11.063 4.220 0.014 65 H ILE 10 HN ILE 10 11.211 7.680 1.034 66 HA ILE 10 HA ILE 10 13.888 6.897 0.755 67 HB ILE 10 HB ILE 10 12.752 8.563 -0.692 68 HG12 ILE 10 HG12 ILE 10 15.263 8.351 -0.553 69 HG13 ILE 10 HG11 ILE 10 14.675 9.898 -1.145 70 HG21 ILE 10 HG21 ILE 10 11.685 9.790 1.219 71 HG22 ILE 10 HG22 ILE 10 12.388 10.804 -0.039 72 HG23 ILE 10 HG23 ILE 10 13.241 10.573 1.488 73 HD11 ILE 10 HD11 ILE 10 16.331 9.295 1.142 74 HD12 ILE 10 HD12 ILE 10 14.937 10.280 1.584 75 HD13 ILE 10 HD13 ILE 10 16.042 10.831 0.326 76 H ARG 11 HN ARG 11 12.316 8.955 3.171 77 HA ARG 11 HA ARG 11 14.638 9.861 4.486 78 HB2 ARG 11 HB2 ARG 11 11.859 9.421 5.602 79 HB3 ARG 11 HB1 ARG 11 13.128 10.358 6.376 80 HG2 ARG 11 HG2 ARG 11 13.074 12.001 4.655 81 HG3 ARG 11 HG1 ARG 11 12.006 11.009 3.664 82 HD2 ARG 11 HD2 ARG 11 10.743 12.778 4.739 83 HD3 ARG 11 HD1 ARG 11 10.253 11.209 5.375 84 HE ARG 11 HE ARG 11 10.910 11.916 7.433 85 HH11 ARG 11 HH11 ARG 11 12.555 13.899 5.059 86 HH12 ARG 11 HH12 ARG 11 13.357 14.868 6.247 87 HH21 ARG 11 HH21 ARG 11 11.966 13.203 8.990 88 HH22 ARG 11 HH22 ARG 11 13.024 14.474 8.476 89 H ASP 12 HN ASP 12 12.567 7.016 5.046 90 HA ASP 12 HA ASP 12 13.932 6.092 7.354 91 HB2 ASP 12 HB2 ASP 12 12.364 4.426 5.372 92 HB3 ASP 12 HB1 ASP 12 12.730 4.007 7.041 93 H VAL 13 HN VAL 13 14.133 5.101 3.933 94 HA VAL 13 HA VAL 13 16.761 3.907 4.527 95 HB VAL 13 HB VAL 13 15.180 2.170 3.915 96 HG11 VAL 13 HG11 VAL 13 13.482 2.741 2.588 97 HG12 VAL 13 HG12 VAL 13 14.592 2.455 1.248 98 HG13 VAL 13 HG13 VAL 13 14.370 4.087 1.877 99 HG21 VAL 13 HG21 VAL 13 16.772 2.389 1.420 100 HG22 VAL 13 HG22 VAL 13 16.584 1.033 2.531 101 HG23 VAL 13 HG23 VAL 13 17.643 2.378 2.954 102 HN1 NH2 14 HN1 NH2 14 17.595 6.078 4.157 103 HN2 NH2 14 HN2 NH2 14 17.866 6.623 2.540 Start of MODEL 6 1 H1 ACE 1 HA2 ACE 1 -0.992 9.134 -2.197 2 H2 ACE 1 HA3 ACE 1 -1.067 8.326 -0.630 3 H3 ACE 1 HA1 ACE 1 -1.584 7.476 -2.079 4 H ALN 2 HN ALN 2 0.153 7.561 -3.851 5 HA ALN 2 HA ALN 2 2.278 6.010 -2.883 6 HB2 ALN 2 HB2 ALN 2 1.474 5.959 -5.231 7 HB3 ALN 2 HB1 ALN 2 2.181 7.550 -5.483 8 HD1 ALN 2 HD2 ALN 2 3.209 4.258 -4.088 9 HE1 ALN 2 HE2 ALN 2 5.345 3.169 -4.648 10 HZ1 ALN 2 HZ1 ALN 2 6.923 4.284 -6.174 11 HG2 ALN 2 HE3 ALN 2 3.249 8.334 -6.473 12 HD3 ALN 2 HZ3 ALN 2 4.843 9.431 -7.992 13 HE3 ALN 2 HH ALN 2 6.976 8.327 -8.542 14 HZ2 ALN 2 HZ2 ALN 2 7.506 6.130 -7.567 15 H LYS 3 HN LYS 3 2.130 9.447 -3.743 16 HA LYS 3 HA LYS 3 4.830 10.083 -3.500 17 HB2 LYS 3 HB2 LYS 3 3.046 11.593 -4.380 18 HB3 LYS 3 HB1 LYS 3 2.499 11.851 -2.735 19 HG2 LYS 3 HG2 LYS 3 5.327 12.440 -3.525 20 HG3 LYS 3 HG1 LYS 3 4.034 13.607 -3.804 21 HD2 LYS 3 HD2 LYS 3 3.798 14.075 -1.600 22 HD3 LYS 3 HD1 LYS 3 4.163 12.428 -1.097 23 HE2 LYS 3 HE2 LYS 3 6.513 13.507 -2.250 24 HE3 LYS 3 HE1 LYS 3 5.869 14.709 -1.131 25 HZ1 LYS 3 HZ1 LYS 3 5.764 12.609 0.425 26 H ASP 4 HN ASP 4 2.277 10.251 -1.032 27 HA ASP 4 HA ASP 4 3.784 11.150 1.113 28 HB2 ASP 4 HB2 ASP 4 1.348 10.938 1.210 29 HB3 ASP 4 HB1 ASP 4 1.481 9.183 1.156 30 H GLU 5 HN GLU 5 3.235 7.793 0.068 31 HA GLU 5 HA GLU 5 4.822 6.608 2.102 32 HB2 GLU 5 HB2 GLU 5 4.071 5.507 -0.615 33 HB3 GLU 5 HB1 GLU 5 4.708 4.572 0.730 34 HG2 GLU 5 HG2 GLU 5 2.068 6.014 0.641 35 HG3 GLU 5 HG1 GLU 5 2.322 4.273 0.559 36 H PHE 6 HN PHE 6 5.501 7.694 -1.191 37 HA PHE 6 HA PHE 6 8.058 6.617 -1.506 38 HB2 PHE 6 HB2 PHE 6 6.772 7.618 -3.348 39 HB3 PHE 6 HB1 PHE 6 6.955 9.209 -2.618 40 HD1 PHE 6 HD1 PHE 6 9.346 6.419 -3.290 41 HD2 PHE 6 HD2 PHE 6 8.337 10.508 -3.903 42 HE1 PHE 6 HE1 PHE 6 11.444 6.746 -4.533 43 HE2 PHE 6 HE2 PHE 6 10.432 10.841 -5.149 44 HZ PHE 6 HZ PHE 6 11.988 8.959 -5.465 45 H ASP 7 HN ASP 7 7.099 9.824 -0.249 46 HA ASP 7 HA ASP 7 9.709 10.745 0.274 47 HB2 ASP 7 HB2 ASP 7 7.116 11.513 1.633 48 HB3 ASP 7 HB1 ASP 7 8.632 12.396 1.775 49 H LYS 8 HN LYS 8 7.426 8.899 2.236 50 HA LYS 8 HA LYS 8 8.872 9.014 4.655 51 HB2 LYS 8 HB2 LYS 8 6.713 8.350 5.037 52 HB3 LYS 8 HB1 LYS 8 6.632 7.382 3.575 53 HG2 LYS 8 HG2 LYS 8 6.506 6.078 5.683 54 HG3 LYS 8 HG1 LYS 8 7.813 5.587 4.606 55 HD2 LYS 8 HD2 LYS 8 9.120 7.389 6.117 56 HD3 LYS 8 HD1 LYS 8 7.917 6.837 7.282 57 HE2 LYS 8 HE2 LYS 8 8.746 4.716 7.354 58 HE3 LYS 8 HE1 LYS 8 9.342 4.775 5.696 59 HZ1 LYS 8 HZ1 LYS 8 10.680 6.138 7.945 60 H SER 9 HN SER 9 8.819 6.536 2.083 61 HA SER 9 HA SER 9 10.634 4.791 3.359 62 HB2 SER 9 HB2 SER 9 9.191 4.060 1.512 63 HB3 SER 9 HB1 SER 9 10.063 5.113 0.399 64 HG SER 9 HG SER 9 10.866 2.712 1.588 65 H ILE 10 HN ILE 10 11.213 7.246 0.812 66 HA ILE 10 HA ILE 10 13.930 6.830 0.488 67 HB ILE 10 HB ILE 10 14.114 9.135 -0.322 68 HG12 ILE 10 HG12 ILE 10 11.249 9.425 0.610 69 HG13 ILE 10 HG11 ILE 10 12.642 10.220 1.334 70 HG21 ILE 10 HG21 ILE 10 11.729 8.729 -1.734 71 HG22 ILE 10 HG22 ILE 10 12.300 7.125 -1.276 72 HG23 ILE 10 HG23 ILE 10 13.352 8.208 -2.186 73 HD11 ILE 10 HD11 ILE 10 11.639 11.838 -0.017 74 HD12 ILE 10 HD12 ILE 10 11.400 10.706 -1.348 75 HD13 ILE 10 HD13 ILE 10 13.023 11.269 -0.950 76 H ARG 11 HN ARG 11 12.314 8.752 3.001 77 HA ARG 11 HA ARG 11 14.765 9.832 3.987 78 HB2 ARG 11 HB2 ARG 11 13.427 10.646 5.906 79 HB3 ARG 11 HB1 ARG 11 12.785 11.117 4.344 80 HG2 ARG 11 HG2 ARG 11 10.910 10.551 5.576 81 HG3 ARG 11 HG1 ARG 11 11.210 9.121 4.597 82 HD2 ARG 11 HD2 ARG 11 10.659 8.502 6.885 83 HD3 ARG 11 HD1 ARG 11 12.314 8.050 6.504 84 HE ARG 11 HE ARG 11 13.004 9.411 8.187 85 HH11 ARG 11 HH11 ARG 11 9.806 10.468 7.213 86 HH12 ARG 11 HH12 ARG 11 9.716 11.703 8.422 87 HH21 ARG 11 HH21 ARG 11 12.870 11.035 9.779 88 HH22 ARG 11 HH22 ARG 11 11.452 12.024 9.879 89 H ASP 12 HN ASP 12 12.977 6.882 4.720 90 HA ASP 12 HA ASP 12 14.973 6.358 6.824 91 HB2 ASP 12 HB2 ASP 12 13.346 4.728 7.788 92 HB3 ASP 12 HB1 ASP 12 12.831 6.405 7.868 93 H VAL 13 HN VAL 13 15.425 5.834 4.019 94 HA VAL 13 HA VAL 13 16.796 3.500 4.072 95 HB VAL 13 HB VAL 13 14.761 2.220 4.457 96 HG11 VAL 13 HG11 VAL 13 13.031 3.502 3.513 97 HG12 VAL 13 HG12 VAL 13 13.099 2.022 2.558 98 HG13 VAL 13 HG13 VAL 13 13.795 3.512 1.924 99 HG21 VAL 13 HG21 VAL 13 15.117 0.524 2.870 100 HG22 VAL 13 HG22 VAL 13 16.663 1.357 3.022 101 HG23 VAL 13 HG23 VAL 13 15.624 1.674 1.633 102 HN1 NH2 14 HN1 NH2 14 14.627 5.357 1.988 103 HN2 NH2 14 HN2 NH2 14 15.686 5.396 0.626 Start of MODEL 7 1 H1 ACE 1 HA2 ACE 1 -0.470 8.600 -1.199 2 H2 ACE 1 HA3 ACE 1 0.002 7.153 -0.307 3 H3 ACE 1 HA1 ACE 1 -1.007 7.009 -1.741 4 H ALN 2 HN ALN 2 0.085 8.481 -3.565 5 HA ALN 2 HA ALN 2 2.267 6.934 -4.399 6 HB2 ALN 2 HB2 ALN 2 1.025 7.957 -6.111 7 HB3 ALN 2 HB1 ALN 2 1.082 9.533 -5.335 8 HD1 ALN 2 HD2 ALN 2 2.244 11.082 -6.459 9 HE1 ALN 2 HE2 ALN 2 4.125 11.780 -7.884 10 HZ1 ALN 2 HZ1 ALN 2 5.761 10.110 -8.654 11 HG2 ALN 2 HE3 ALN 2 2.801 6.423 -5.892 12 HD3 ALN 2 HZ3 ALN 2 4.448 4.773 -6.675 13 HE3 ALN 2 HH ALN 2 6.327 5.494 -8.098 14 HZ2 ALN 2 HZ2 ALN 2 6.548 7.864 -8.728 15 H LYS 3 HN LYS 3 2.262 10.368 -3.417 16 HA LYS 3 HA LYS 3 5.135 10.393 -3.211 17 HB2 LYS 3 HB2 LYS 3 3.891 12.387 -3.945 18 HB3 LYS 3 HB1 LYS 3 3.126 12.484 -2.371 19 HG2 LYS 3 HG2 LYS 3 4.956 14.066 -2.531 20 HG3 LYS 3 HG1 LYS 3 5.298 12.831 -1.320 21 HD2 LYS 3 HD2 LYS 3 6.541 11.615 -3.228 22 HD3 LYS 3 HD1 LYS 3 6.489 13.174 -4.052 23 HE2 LYS 3 HE2 LYS 3 8.573 13.056 -2.918 24 HE3 LYS 3 HE1 LYS 3 7.558 14.179 -2.016 25 HZ1 LYS 3 HZ1 LYS 3 8.453 11.546 -1.158 26 H ASP 4 HN ASP 4 2.429 10.680 -0.944 27 HA ASP 4 HA ASP 4 3.670 11.091 1.433 28 HB2 ASP 4 HB2 ASP 4 1.214 10.811 1.109 29 HB3 ASP 4 HB1 ASP 4 1.453 9.071 1.022 30 H GLU 5 HN GLU 5 3.206 7.858 -0.033 31 HA GLU 5 HA GLU 5 4.673 6.482 1.972 32 HB2 GLU 5 HB2 GLU 5 3.003 5.394 0.493 33 HB3 GLU 5 HB1 GLU 5 4.087 5.619 -0.870 34 HG2 GLU 5 HG2 GLU 5 5.238 4.203 1.438 35 HG3 GLU 5 HG1 GLU 5 3.931 3.366 0.606 36 H PHE 6 HN PHE 6 5.532 7.661 -1.274 37 HA PHE 6 HA PHE 6 8.134 6.647 -1.387 38 HB2 PHE 6 HB2 PHE 6 6.534 8.177 -3.043 39 HB3 PHE 6 HB1 PHE 6 7.854 9.270 -2.647 40 HD1 PHE 6 HD1 PHE 6 10.258 8.137 -2.798 41 HD2 PHE 6 HD2 PHE 6 6.778 6.819 -4.865 42 HE1 PHE 6 HE1 PHE 6 11.677 7.022 -4.468 43 HE2 PHE 6 HE2 PHE 6 8.191 5.701 -6.539 44 HZ PHE 6 HZ PHE 6 10.645 5.801 -6.342 45 H ASP 7 HN ASP 7 6.966 9.774 -0.168 46 HA ASP 7 HA ASP 7 9.459 10.910 0.426 47 HB2 ASP 7 HB2 ASP 7 6.738 11.361 1.664 48 HB3 ASP 7 HB1 ASP 7 8.150 12.324 2.069 49 H LYS 8 HN LYS 8 7.303 8.886 2.397 50 HA LYS 8 HA LYS 8 8.916 9.037 4.742 51 HB2 LYS 8 HB2 LYS 8 6.508 8.506 4.820 52 HB3 LYS 8 HB1 LYS 8 6.817 6.989 3.988 53 HG2 LYS 8 HG2 LYS 8 8.138 7.633 6.603 54 HG3 LYS 8 HG1 LYS 8 6.518 6.940 6.531 55 HD2 LYS 8 HD2 LYS 8 7.266 4.916 5.813 56 HD3 LYS 8 HD1 LYS 8 8.619 5.604 4.922 57 HE2 LYS 8 HE2 LYS 8 9.104 6.154 7.635 58 HE3 LYS 8 HE1 LYS 8 8.562 4.477 7.560 59 HZ1 LYS 8 HZ1 LYS 8 10.365 4.403 5.665 60 H SER 9 HN SER 9 8.557 6.575 2.187 61 HA SER 9 HA SER 9 10.262 4.649 3.249 62 HB2 SER 9 HB2 SER 9 10.485 3.798 0.937 63 HB3 SER 9 HB1 SER 9 8.813 4.175 1.347 64 HG SER 9 HG SER 9 9.259 5.016 -0.674 65 H ILE 10 HN ILE 10 11.064 7.302 0.989 66 HA ILE 10 HA ILE 10 13.801 6.690 0.767 67 HB ILE 10 HB ILE 10 12.642 8.221 -0.784 68 HG12 ILE 10 HG12 ILE 10 14.995 9.505 0.627 69 HG13 ILE 10 HG11 ILE 10 15.110 8.239 -0.592 70 HG21 ILE 10 HG21 ILE 10 11.307 9.415 0.921 71 HG22 ILE 10 HG22 ILE 10 12.148 10.500 -0.184 72 HG23 ILE 10 HG23 ILE 10 12.770 10.246 1.446 73 HD11 ILE 10 HD11 ILE 10 14.008 9.789 -2.197 74 HD12 ILE 10 HD12 ILE 10 15.588 10.328 -1.628 75 HD13 ILE 10 HD13 ILE 10 14.119 11.051 -0.971 76 H ARG 11 HN ARG 11 12.011 8.568 3.150 77 HA ARG 11 HA ARG 11 14.218 9.800 4.409 78 HB2 ARG 11 HB2 ARG 11 11.907 10.559 4.737 79 HB3 ARG 11 HB1 ARG 11 11.521 9.055 5.559 80 HG2 ARG 11 HG2 ARG 11 11.848 10.850 7.150 81 HG3 ARG 11 HG1 ARG 11 13.095 9.619 7.341 82 HD2 ARG 11 HD2 ARG 11 14.662 10.995 6.073 83 HD3 ARG 11 HD1 ARG 11 13.415 12.217 5.839 84 HE ARG 11 HE ARG 11 15.080 11.921 8.102 85 HH11 ARG 11 HH11 ARG 11 11.796 12.782 7.221 86 HH12 ARG 11 HH12 ARG 11 11.531 13.719 8.652 87 HH21 ARG 11 HH21 ARG 11 14.721 13.165 9.977 88 HH22 ARG 11 HH22 ARG 11 13.189 13.939 10.211 89 H ASP 12 HN ASP 12 12.499 6.752 5.112 90 HA ASP 12 HA ASP 12 14.013 6.095 7.409 91 HB2 ASP 12 HB2 ASP 12 12.488 4.276 5.532 92 HB3 ASP 12 HB1 ASP 12 13.112 3.806 7.110 93 H VAL 13 HN VAL 13 14.281 4.948 4.038 94 HA VAL 13 HA VAL 13 16.538 3.314 4.482 95 HB VAL 13 HB VAL 13 16.828 3.292 2.053 96 HG11 VAL 13 HG11 VAL 13 14.895 2.101 3.366 97 HG12 VAL 13 HG12 VAL 13 14.947 2.057 1.604 98 HG13 VAL 13 HG13 VAL 13 13.873 3.188 2.426 99 HG21 VAL 13 HG21 VAL 13 14.996 5.643 2.194 100 HG22 VAL 13 HG22 VAL 13 14.945 4.595 0.777 101 HG23 VAL 13 HG23 VAL 13 16.448 5.405 1.223 102 HN1 NH2 14 HN1 NH2 14 16.238 6.716 3.621 103 HN2 NH2 14 HN2 NH2 14 17.924 7.078 3.704 Start of MODEL 8 1 H1 ACE 1 HA2 ACE 1 -1.165 7.153 -1.702 2 H2 ACE 1 HA3 ACE 1 -0.402 7.742 -0.224 3 H3 ACE 1 HA1 ACE 1 -0.532 6.012 -0.512 4 H ALN 2 HN ALN 2 0.039 7.667 -3.325 5 HA ALN 2 HA ALN 2 2.580 6.481 -3.621 6 HB2 ALN 2 HB2 ALN 2 2.749 7.750 -5.708 7 HB3 ALN 2 HB1 ALN 2 1.154 7.030 -5.546 8 HD1 ALN 2 HD2 ALN 2 -0.791 8.341 -5.400 9 HE1 ALN 2 HE2 ALN 2 -1.864 10.525 -5.772 10 HZ1 ALN 2 HZ1 ALN 2 -0.478 12.552 -5.966 11 HG2 ALN 2 HE3 ALN 2 3.841 9.263 -5.246 12 HD3 ALN 2 HZ3 ALN 2 5.207 11.300 -5.448 13 HE3 ALN 2 HH ALN 2 4.115 13.478 -5.814 14 HZ2 ALN 2 HZ2 ALN 2 1.660 13.607 -5.978 15 H LYS 3 HN LYS 3 1.588 9.738 -2.678 16 HA LYS 3 HA LYS 3 4.183 10.881 -2.693 17 HB2 LYS 3 HB2 LYS 3 2.490 12.465 -2.743 18 HB3 LYS 3 HB1 LYS 3 1.537 11.647 -1.523 19 HG2 LYS 3 HG2 LYS 3 2.581 13.829 -0.830 20 HG3 LYS 3 HG1 LYS 3 2.894 12.453 0.228 21 HD2 LYS 3 HD2 LYS 3 5.019 12.265 -1.421 22 HD3 LYS 3 HD1 LYS 3 4.745 14.006 -1.474 23 HE2 LYS 3 HE2 LYS 3 5.107 14.260 0.811 24 HE3 LYS 3 HE1 LYS 3 4.813 12.554 1.144 25 HZ1 LYS 3 HZ1 LYS 3 7.220 13.518 -0.264 26 H ASP 4 HN ASP 4 2.124 9.995 0.060 27 HA ASP 4 HA ASP 4 3.889 10.344 2.115 28 HB2 ASP 4 HB2 ASP 4 1.812 8.168 1.813 29 HB3 ASP 4 HB1 ASP 4 2.646 8.522 3.322 30 H GLU 5 HN GLU 5 3.544 7.370 0.182 31 HA GLU 5 HA GLU 5 5.601 5.955 1.528 32 HB2 GLU 5 HB2 GLU 5 3.828 4.826 0.258 33 HB3 GLU 5 HB1 GLU 5 4.451 5.516 -1.234 34 HG2 GLU 5 HG2 GLU 5 5.160 3.238 -1.072 35 HG3 GLU 5 HG1 GLU 5 6.561 4.287 -0.887 36 H PHE 6 HN PHE 6 5.579 7.936 -1.417 37 HA PHE 6 HA PHE 6 8.066 7.315 -2.442 38 HB2 PHE 6 HB2 PHE 6 6.500 8.709 -3.654 39 HB3 PHE 6 HB1 PHE 6 6.638 9.981 -2.446 40 HD1 PHE 6 HD1 PHE 6 9.153 7.940 -4.311 41 HD2 PHE 6 HD2 PHE 6 7.672 11.812 -3.347 42 HE1 PHE 6 HE1 PHE 6 10.988 8.958 -5.597 43 HE2 PHE 6 HE2 PHE 6 9.502 12.836 -4.632 44 HZ PHE 6 HZ PHE 6 11.163 11.410 -5.759 45 H ASP 7 HN ASP 7 7.463 10.247 -0.466 46 HA ASP 7 HA ASP 7 10.233 10.637 0.006 47 HB2 ASP 7 HB2 ASP 7 9.333 12.295 1.802 48 HB3 ASP 7 HB1 ASP 7 9.103 12.638 0.094 49 H LYS 8 HN LYS 8 7.749 8.958 1.852 50 HA LYS 8 HA LYS 8 9.148 8.836 4.307 51 HB2 LYS 8 HB2 LYS 8 6.777 8.344 4.205 52 HB3 LYS 8 HB1 LYS 8 7.063 6.995 3.120 53 HG2 LYS 8 HG2 LYS 8 6.688 5.954 5.136 54 HG3 LYS 8 HG1 LYS 8 8.445 6.014 5.067 55 HD2 LYS 8 HD2 LYS 8 6.736 8.032 6.520 56 HD3 LYS 8 HD1 LYS 8 7.465 6.624 7.287 57 HE2 LYS 8 HE2 LYS 8 8.886 8.949 5.997 58 HE3 LYS 8 HE1 LYS 8 8.854 8.530 7.707 59 HZ1 LYS 8 HZ1 LYS 8 10.007 6.606 5.836 60 H SER 9 HN SER 9 8.857 6.423 1.690 61 HA SER 9 HA SER 9 10.604 4.534 2.795 62 HB2 SER 9 HB2 SER 9 10.669 3.518 0.581 63 HB3 SER 9 HB1 SER 9 9.029 4.044 0.955 64 HG SER 9 HG SER 9 9.180 5.622 -0.508 65 H ILE 10 HN ILE 10 11.293 7.216 0.552 66 HA ILE 10 HA ILE 10 14.033 6.461 0.236 67 HB ILE 10 HB ILE 10 12.727 7.732 -1.470 68 HG12 ILE 10 HG12 ILE 10 15.229 7.624 -1.469 69 HG13 ILE 10 HG11 ILE 10 14.575 9.054 -2.255 70 HG21 ILE 10 HG21 ILE 10 11.696 9.299 0.205 71 HG22 ILE 10 HG22 ILE 10 12.299 10.045 -1.275 72 HG23 ILE 10 HG23 ILE 10 13.231 10.167 0.217 73 HD11 ILE 10 HD11 ILE 10 16.047 10.187 -1.041 74 HD12 ILE 10 HD12 ILE 10 16.338 8.823 0.037 75 HD13 ILE 10 HD13 ILE 10 14.973 9.901 0.327 76 H ARG 11 HN ARG 11 12.417 9.001 2.169 77 HA ARG 11 HA ARG 11 14.835 10.117 3.144 78 HB2 ARG 11 HB2 ARG 11 12.653 11.308 3.061 79 HB3 ARG 11 HB1 ARG 11 12.090 10.299 4.386 80 HG2 ARG 11 HG2 ARG 11 12.804 12.484 5.177 81 HG3 ARG 11 HG1 ARG 11 13.827 11.205 5.834 82 HD2 ARG 11 HD2 ARG 11 15.556 11.698 4.226 83 HD3 ARG 11 HD1 ARG 11 14.523 12.877 3.421 84 HE ARG 11 HE ARG 11 16.153 13.322 5.693 85 HH11 ARG 11 HH11 ARG 11 13.068 14.242 4.304 86 HH12 ARG 11 HH12 ARG 11 13.003 15.752 5.148 87 HH21 ARG 11 HH21 ARG 11 16.061 15.315 6.791 88 HH22 ARG 11 HH22 ARG 11 14.702 16.364 6.555 89 H ASP 12 HN ASP 12 12.424 8.079 4.869 90 HA ASP 12 HA ASP 12 13.880 7.853 7.235 91 HB2 ASP 12 HB2 ASP 12 11.950 5.843 6.063 92 HB3 ASP 12 HB1 ASP 12 12.500 5.870 7.735 93 H VAL 13 HN VAL 13 13.919 5.704 4.389 94 HA VAL 13 HA VAL 13 16.430 4.582 5.438 95 HB VAL 13 HB VAL 13 15.836 2.405 4.376 96 HG11 VAL 13 HG11 VAL 13 15.521 2.901 6.802 97 HG12 VAL 13 HG12 VAL 13 14.451 1.648 6.173 98 HG13 VAL 13 HG13 VAL 13 13.833 3.276 6.452 99 HG21 VAL 13 HG21 VAL 13 14.151 3.226 2.790 100 HG22 VAL 13 HG22 VAL 13 13.084 3.623 4.135 101 HG23 VAL 13 HG23 VAL 13 13.508 1.943 3.813 102 HN1 NH2 14 HN1 NH2 14 17.167 6.443 4.039 103 HN2 NH2 14 HN2 NH2 14 17.463 6.100 2.370 Start of MODEL 9 1 H1 ACE 1 HA2 ACE 1 -0.752 9.583 -1.127 2 H2 ACE 1 HA3 ACE 1 -0.747 7.951 -0.453 3 H3 ACE 1 HA1 ACE 1 -1.509 8.255 -2.009 4 H ALN 2 HN ALN 2 -0.061 9.255 -3.654 5 HA ALN 2 HA ALN 2 2.030 7.466 -4.131 6 HB2 ALN 2 HB2 ALN 2 1.201 10.063 -5.337 7 HB3 ALN 2 HB1 ALN 2 2.789 9.432 -5.741 8 HD1 ALN 2 HD2 ALN 2 -0.674 8.104 -5.392 9 HE1 ALN 2 HE2 ALN 2 -1.724 6.655 -7.086 10 HZ1 ALN 2 HZ1 ALN 2 -0.461 6.016 -9.101 11 HG2 ALN 2 HE3 ALN 2 3.653 8.989 -7.052 12 HD3 ALN 2 HZ3 ALN 2 4.901 8.337 -9.067 13 HE3 ALN 2 HH ALN 2 3.838 6.891 -10.756 14 HZ2 ALN 2 HZ2 ALN 2 1.530 6.101 -10.415 15 H LYS 3 HN LYS 3 2.280 10.906 -3.226 16 HA LYS 3 HA LYS 3 5.083 10.837 -2.857 17 HB2 LYS 3 HB2 LYS 3 3.781 12.906 -3.282 18 HB3 LYS 3 HB1 LYS 3 3.109 12.789 -1.667 19 HG2 LYS 3 HG2 LYS 3 4.936 14.380 -1.718 20 HG3 LYS 3 HG1 LYS 3 5.343 12.990 -0.712 21 HD2 LYS 3 HD2 LYS 3 6.435 12.064 -2.884 22 HD3 LYS 3 HD1 LYS 3 6.390 13.745 -3.414 23 HE2 LYS 3 HE2 LYS 3 8.528 13.344 -2.430 24 HE3 LYS 3 HE1 LYS 3 7.607 14.360 -1.324 25 HZ1 LYS 3 HZ1 LYS 3 8.417 11.600 -0.905 26 H ASP 4 HN ASP 4 2.398 10.775 -0.532 27 HA ASP 4 HA ASP 4 3.715 10.834 1.853 28 HB2 ASP 4 HB2 ASP 4 1.395 9.018 1.159 29 HB3 ASP 4 HB1 ASP 4 1.908 9.423 2.793 30 H GLU 5 HN GLU 5 3.195 7.902 -0.105 31 HA GLU 5 HA GLU 5 4.661 6.197 1.649 32 HB2 GLU 5 HB2 GLU 5 2.900 5.406 0.084 33 HB3 GLU 5 HB1 GLU 5 3.955 5.788 -1.266 34 HG2 GLU 5 HG2 GLU 5 4.650 3.811 0.893 35 HG3 GLU 5 HG1 GLU 5 3.866 3.377 -0.623 36 H PHE 6 HN PHE 6 5.430 7.763 -1.454 37 HA PHE 6 HA PHE 6 8.013 6.752 -1.790 38 HB2 PHE 6 HB2 PHE 6 6.365 8.479 -3.178 39 HB3 PHE 6 HB1 PHE 6 7.697 9.521 -2.692 40 HD1 PHE 6 HD2 PHE 6 10.082 8.166 -2.970 41 HD2 PHE 6 HD1 PHE 6 6.552 7.644 -5.289 42 HE1 PHE 6 HE2 PHE 6 11.436 7.288 -4.826 43 HE2 PHE 6 HE1 PHE 6 7.899 6.764 -7.149 44 HZ PHE 6 HZ PHE 6 10.345 6.587 -6.920 45 H ASP 7 HN ASP 7 6.906 9.660 -0.087 46 HA ASP 7 HA ASP 7 9.436 10.719 0.519 47 HB2 ASP 7 HB2 ASP 7 6.763 11.022 1.891 48 HB3 ASP 7 HB1 ASP 7 8.199 11.885 2.415 49 H LYS 8 HN LYS 8 7.289 8.641 2.493 50 HA LYS 8 HA LYS 8 9.023 8.505 4.700 51 HB2 LYS 8 HB2 LYS 8 6.645 7.909 4.831 52 HB3 LYS 8 HB1 LYS 8 6.944 6.487 3.840 53 HG2 LYS 8 HG2 LYS 8 8.495 6.842 6.358 54 HG3 LYS 8 HG1 LYS 8 6.816 6.312 6.448 55 HD2 LYS 8 HD2 LYS 8 7.248 4.314 5.390 56 HD3 LYS 8 HD1 LYS 8 8.670 4.938 4.555 57 HE2 LYS 8 HE2 LYS 8 8.911 4.942 7.469 58 HE3 LYS 8 HE1 LYS 8 8.696 3.335 6.777 59 HZ1 LYS 8 HZ1 LYS 8 10.636 4.046 5.263 60 H SER 9 HN SER 9 8.718 6.375 1.866 61 HA SER 9 HA SER 9 10.429 4.345 2.688 62 HB2 SER 9 HB2 SER 9 10.752 3.820 0.319 63 HB3 SER 9 HB1 SER 9 9.065 4.206 0.642 64 HG SER 9 HG SER 9 10.750 5.374 -1.071 65 H ILE 10 HN ILE 10 11.248 7.379 0.996 66 HA ILE 10 HA ILE 10 14.057 6.812 0.995 67 HB ILE 10 HB ILE 10 13.109 8.262 -0.725 68 HG12 ILE 10 HG12 ILE 10 14.768 10.086 -0.623 69 HG13 ILE 10 HG11 ILE 10 15.054 9.727 1.075 70 HG21 ILE 10 HG21 ILE 10 12.597 10.247 1.487 71 HG22 ILE 10 HG22 ILE 10 11.367 9.338 0.609 72 HG23 ILE 10 HG23 ILE 10 12.358 10.523 -0.239 73 HD11 ILE 10 HD11 ILE 10 16.148 7.738 0.594 74 HD12 ILE 10 HD12 ILE 10 16.702 8.833 -0.671 75 HD13 ILE 10 HD13 ILE 10 15.457 7.636 -1.025 76 H ARG 11 HN ARG 11 11.868 8.585 3.124 77 HA ARG 11 HA ARG 11 13.767 9.970 4.654 78 HB2 ARG 11 HB2 ARG 11 11.002 8.964 5.298 79 HB3 ARG 11 HB1 ARG 11 11.967 9.837 6.479 80 HG2 ARG 11 HG2 ARG 11 11.304 10.936 3.762 81 HG3 ARG 11 HG1 ARG 11 10.316 11.217 5.196 82 HD2 ARG 11 HD2 ARG 11 12.263 12.223 6.311 83 HD3 ARG 11 HD1 ARG 11 13.216 11.971 4.849 84 HE ARG 11 HE ARG 11 10.967 13.424 4.115 85 HH11 ARG 11 HH11 ARG 11 13.766 13.866 6.172 86 HH12 ARG 11 HH12 ARG 11 13.795 15.585 5.970 87 HH21 ARG 11 HH21 ARG 11 11.011 15.686 3.850 88 HH22 ARG 11 HH22 ARG 11 12.229 16.620 4.651 89 H ASP 12 HN ASP 12 12.337 6.737 5.175 90 HA ASP 12 HA ASP 12 13.601 6.150 7.593 91 HB2 ASP 12 HB2 ASP 12 12.738 4.320 5.347 92 HB3 ASP 12 HB1 ASP 12 13.350 3.730 6.887 93 H VAL 13 HN VAL 13 14.691 5.486 4.266 94 HA VAL 13 HA VAL 13 17.405 5.032 5.333 95 HB VAL 13 HB VAL 13 16.261 3.963 2.743 96 HG11 VAL 13 HG11 VAL 13 18.389 2.483 3.022 97 HG12 VAL 13 HG12 VAL 13 18.951 3.814 4.033 98 HG13 VAL 13 HG13 VAL 13 18.528 4.105 2.346 99 HG21 VAL 13 HG21 VAL 13 15.197 2.804 4.536 100 HG22 VAL 13 HG22 VAL 13 16.722 2.620 5.402 101 HG23 VAL 13 HG23 VAL 13 16.454 1.744 3.896 102 HN1 NH2 14 HN1 NH2 14 17.846 7.287 5.260 103 HN2 NH2 14 HN2 NH2 14 18.133 8.100 3.763 Start of MODEL 10 1 H1 ACE 1 HA2 ACE 1 -1.315 7.245 -2.310 2 H2 ACE 1 HA3 ACE 1 -0.761 8.582 -1.298 3 H3 ACE 1 HA1 ACE 1 -0.917 6.972 -0.613 4 H ALN 2 HN ALN 2 0.270 7.507 -3.799 5 HA ALN 2 HA ALN 2 2.631 6.069 -3.219 6 HB2 ALN 2 HB2 ALN 2 1.726 7.683 -5.577 7 HB3 ALN 2 HB1 ALN 2 3.376 7.082 -5.499 8 HD1 ALN 2 HD2 ALN 2 -0.171 6.055 -5.470 9 HE1 ALN 2 HE2 ALN 2 -0.943 3.885 -6.347 10 HZ1 ALN 2 HZ1 ALN 2 0.706 2.198 -7.063 11 HG2 ALN 2 HE3 ALN 2 4.530 5.847 -5.630 12 HD3 ALN 2 HZ3 ALN 2 6.172 4.160 -6.338 13 HE3 ALN 2 HH ALN 2 5.401 1.988 -7.211 14 HZ2 ALN 2 HZ2 ALN 2 2.986 1.518 -7.373 15 H LYS 3 HN LYS 3 1.962 9.528 -3.438 16 HA LYS 3 HA LYS 3 4.629 10.391 -3.406 17 HB2 LYS 3 HB2 LYS 3 2.489 11.744 -3.878 18 HB3 LYS 3 HB1 LYS 3 2.412 11.971 -2.137 19 HG2 LYS 3 HG2 LYS 3 5.040 12.550 -3.254 20 HG3 LYS 3 HG1 LYS 3 3.759 13.571 -3.908 21 HD2 LYS 3 HD2 LYS 3 3.555 14.710 -1.998 22 HD3 LYS 3 HD1 LYS 3 3.576 13.243 -1.020 23 HE2 LYS 3 HE2 LYS 3 6.155 14.003 -2.218 24 HE3 LYS 3 HE1 LYS 3 5.523 15.126 -1.015 25 HZ1 LYS 3 HZ1 LYS 3 5.280 12.849 0.304 26 H ASP 4 HN ASP 4 2.341 10.211 -0.629 27 HA ASP 4 HA ASP 4 4.245 10.928 1.304 28 HB2 ASP 4 HB2 ASP 4 2.745 9.876 2.978 29 HB3 ASP 4 HB1 ASP 4 1.897 10.958 1.879 30 H GLU 5 HN GLU 5 3.466 7.785 -0.096 31 HA GLU 5 HA GLU 5 4.985 6.191 1.658 32 HB2 GLU 5 HB2 GLU 5 4.169 5.795 -1.221 33 HB3 GLU 5 HB1 GLU 5 5.066 4.581 -0.317 34 HG2 GLU 5 HG2 GLU 5 2.371 5.675 0.468 35 HG3 GLU 5 HG1 GLU 5 2.638 4.162 -0.391 36 H PHE 6 HN PHE 6 5.855 7.900 -1.328 37 HA PHE 6 HA PHE 6 8.530 6.892 -1.391 38 HB2 PHE 6 HB2 PHE 6 7.067 7.926 -3.307 39 HB3 PHE 6 HB1 PHE 6 7.728 9.452 -2.729 40 HD1 PHE 6 HD1 PHE 6 8.971 6.024 -3.529 41 HD2 PHE 6 HD2 PHE 6 9.580 10.225 -3.850 42 HE1 PHE 6 HE1 PHE 6 10.999 5.624 -4.861 43 HE2 PHE 6 HE2 PHE 6 11.611 9.830 -5.186 44 HZ PHE 6 HZ PHE 6 12.319 7.527 -5.695 45 H ASP 7 HN ASP 7 7.074 10.012 -0.430 46 HA ASP 7 HA ASP 7 9.393 11.361 0.296 47 HB2 ASP 7 HB2 ASP 7 6.592 11.560 1.402 48 HB3 ASP 7 HB1 ASP 7 7.890 12.628 1.915 49 H LYS 8 HN LYS 8 7.471 9.061 2.167 50 HA LYS 8 HA LYS 8 8.974 9.469 4.576 51 HB2 LYS 8 HB2 LYS 8 6.669 8.799 4.750 52 HB3 LYS 8 HB1 LYS 8 6.964 7.365 3.776 53 HG2 LYS 8 HG2 LYS 8 6.745 6.875 6.177 54 HG3 LYS 8 HG1 LYS 8 8.305 6.393 5.515 55 HD2 LYS 8 HD2 LYS 8 9.108 8.710 6.350 56 HD3 LYS 8 HD1 LYS 8 7.647 8.682 7.339 57 HE2 LYS 8 HE2 LYS 8 9.562 7.828 8.587 58 HE3 LYS 8 HE1 LYS 8 8.364 6.560 8.328 59 HZ1 LYS 8 HZ1 LYS 8 9.831 5.837 6.431 60 H SER 9 HN SER 9 8.899 6.941 2.074 61 HA SER 9 HA SER 9 10.769 5.233 3.313 62 HB2 SER 9 HB2 SER 9 10.021 5.508 0.395 63 HB3 SER 9 HB1 SER 9 11.017 4.209 1.048 64 HG SER 9 HG SER 9 8.299 4.778 1.619 65 H ILE 10 HN ILE 10 11.196 7.885 0.995 66 HA ILE 10 HA ILE 10 13.820 7.506 0.262 67 HB ILE 10 HB ILE 10 12.323 9.279 -0.647 68 HG12 ILE 10 HG12 ILE 10 14.120 10.983 -0.945 69 HG13 ILE 10 HG11 ILE 10 15.057 10.161 0.300 70 HG21 ILE 10 HG21 ILE 10 12.028 10.080 1.941 71 HG22 ILE 10 HG22 ILE 10 11.591 11.033 0.525 72 HG23 ILE 10 HG23 ILE 10 13.151 11.284 1.311 73 HD11 ILE 10 HD11 ILE 10 15.282 8.217 -1.051 74 HD12 ILE 10 HD12 ILE 10 15.708 9.614 -2.040 75 HD13 ILE 10 HD13 ILE 10 14.134 8.841 -2.237 76 H ARG 11 HN ARG 11 12.607 8.866 3.298 77 HA ARG 11 HA ARG 11 15.322 9.475 4.150 78 HB2 ARG 11 HB2 ARG 11 12.704 9.912 5.590 79 HB3 ARG 11 HB1 ARG 11 14.282 10.458 6.145 80 HG2 ARG 11 HG2 ARG 11 14.429 11.734 3.936 81 HG3 ARG 11 HG1 ARG 11 12.702 11.411 3.783 82 HD2 ARG 11 HD2 ARG 11 12.244 12.570 5.838 83 HD3 ARG 11 HD1 ARG 11 13.966 12.766 6.159 84 HE ARG 11 HE ARG 11 12.345 14.439 4.551 85 HH11 ARG 11 HH11 ARG 11 15.595 13.140 4.763 86 HH12 ARG 11 HH12 ARG 11 16.291 14.406 3.813 87 HH21 ARG 11 HH21 ARG 11 13.275 16.108 3.312 88 HH22 ARG 11 HH22 ARG 11 14.976 16.094 2.991 89 H ASP 12 HN ASP 12 12.620 7.394 5.300 90 HA ASP 12 HA ASP 12 14.120 6.213 7.396 91 HB2 ASP 12 HB2 ASP 12 11.739 5.094 5.897 92 HB3 ASP 12 HB1 ASP 12 12.397 4.429 7.384 93 H VAL 13 HN VAL 13 13.231 4.912 4.197 94 HA VAL 13 HA VAL 13 14.985 2.670 4.415 95 HB VAL 13 HB VAL 13 13.695 3.818 1.930 96 HG11 VAL 13 HG11 VAL 13 13.912 1.301 1.289 97 HG12 VAL 13 HG12 VAL 13 15.191 1.299 2.503 98 HG13 VAL 13 HG13 VAL 13 15.297 2.378 1.112 99 HG21 VAL 13 HG21 VAL 13 12.204 1.678 2.457 100 HG22 VAL 13 HG22 VAL 13 11.830 3.270 3.117 101 HG23 VAL 13 HG23 VAL 13 12.676 2.081 4.108 102 HN1 NH2 14 HN1 NH2 14 15.099 5.653 2.467 103 HN2 NH2 14 HN2 NH2 14 16.806 5.624 2.209 Start of MODEL 11 1 H1 ACE 1 HA2 ACE 1 -0.818 7.336 -0.201 2 H2 ACE 1 HA3 ACE 1 -1.378 8.466 -1.437 3 H3 ACE 1 HA1 ACE 1 -0.409 9.049 -0.092 4 H ALN 2 HN ALN 2 -0.281 8.568 -3.211 5 HA ALN 2 HA ALN 2 1.891 6.968 -3.759 6 HB2 ALN 2 HB2 ALN 2 0.456 8.283 -5.401 7 HB3 ALN 2 HB1 ALN 2 1.481 9.668 -5.049 8 HD1 ALN 2 HD2 ALN 2 1.492 6.210 -6.330 9 HE1 ALN 2 HE2 ALN 2 3.069 5.415 -8.049 10 HZ1 ALN 2 HZ1 ALN 2 4.892 6.886 -8.807 11 HG2 ALN 2 HE3 ALN 2 2.933 10.576 -5.269 12 HD3 ALN 2 HZ3 ALN 2 4.769 12.025 -6.034 13 HE3 ALN 2 HH ALN 2 6.337 11.216 -7.754 14 HZ2 ALN 2 HZ2 ALN 2 6.056 8.959 -8.701 15 H LYS 3 HN LYS 3 1.955 10.417 -2.892 16 HA LYS 3 HA LYS 3 4.759 10.695 -2.838 17 HB2 LYS 3 HB2 LYS 3 2.438 12.286 -2.057 18 HB3 LYS 3 HB1 LYS 3 3.818 12.537 -1.000 19 HG2 LYS 3 HG2 LYS 3 3.897 12.778 -3.995 20 HG3 LYS 3 HG1 LYS 3 3.703 14.128 -2.876 21 HD2 LYS 3 HD2 LYS 3 6.056 12.238 -2.928 22 HD3 LYS 3 HD1 LYS 3 6.029 13.842 -3.649 23 HE2 LYS 3 HE2 LYS 3 6.922 14.457 -1.672 24 HE3 LYS 3 HE1 LYS 3 5.239 14.450 -1.151 25 HZ1 LYS 3 HZ1 LYS 3 5.631 12.281 -0.157 26 H ASP 4 HN ASP 4 2.433 10.157 -0.210 27 HA ASP 4 HA ASP 4 4.062 10.176 1.982 28 HB2 ASP 4 HB2 ASP 4 1.776 8.270 1.440 29 HB3 ASP 4 HB1 ASP 4 2.494 8.548 3.022 30 H GLU 5 HN GLU 5 3.620 7.472 -0.278 31 HA GLU 5 HA GLU 5 5.247 5.674 1.213 32 HB2 GLU 5 HB2 GLU 5 3.897 5.628 -1.420 33 HB3 GLU 5 HB1 GLU 5 5.270 4.547 -1.221 34 HG2 GLU 5 HG2 GLU 5 3.156 3.446 -0.697 35 HG3 GLU 5 HG1 GLU 5 4.225 3.515 0.700 36 H PHE 6 HN PHE 6 5.903 7.580 -1.767 37 HA PHE 6 HA PHE 6 8.591 6.671 -1.953 38 HB2 PHE 6 HB2 PHE 6 7.094 8.917 -3.259 39 HB3 PHE 6 HB1 PHE 6 8.845 8.805 -3.427 40 HD1 PHE 6 HD2 PHE 6 9.845 6.738 -4.404 41 HD2 PHE 6 HD1 PHE 6 5.666 7.530 -4.522 42 HE1 PHE 6 HE2 PHE 6 9.586 5.073 -6.195 43 HE2 PHE 6 HE1 PHE 6 5.399 5.860 -6.309 44 HZ PHE 6 HZ PHE 6 7.360 4.632 -7.149 45 H ASP 7 HN ASP 7 7.183 9.651 -0.610 46 HA ASP 7 HA ASP 7 9.582 10.904 0.072 47 HB2 ASP 7 HB2 ASP 7 6.799 11.083 1.203 48 HB3 ASP 7 HB1 ASP 7 8.126 11.987 1.928 49 H LYS 8 HN LYS 8 7.676 8.512 1.893 50 HA LYS 8 HA LYS 8 9.409 8.590 4.174 51 HB2 LYS 8 HB2 LYS 8 7.043 7.015 3.370 52 HB3 LYS 8 HB1 LYS 8 8.145 6.232 4.489 53 HG2 LYS 8 HG2 LYS 8 6.865 8.922 4.904 54 HG3 LYS 8 HG1 LYS 8 6.330 7.406 5.629 55 HD2 LYS 8 HD2 LYS 8 9.069 8.610 6.025 56 HD3 LYS 8 HD1 LYS 8 7.720 8.823 7.139 57 HE2 LYS 8 HE2 LYS 8 8.683 7.043 8.155 58 HE3 LYS 8 HE1 LYS 8 7.707 6.157 6.987 59 HZ1 LYS 8 HZ1 LYS 8 9.775 6.019 5.608 60 H SER 9 HN SER 9 9.125 6.413 1.367 61 HA SER 9 HA SER 9 10.821 4.398 2.186 62 HB2 SER 9 HB2 SER 9 11.255 3.935 -0.182 63 HB3 SER 9 HB1 SER 9 9.553 4.300 0.084 64 HG SER 9 HG SER 9 11.474 5.715 -1.317 65 H ILE 10 HN ILE 10 11.677 7.540 0.785 66 HA ILE 10 HA ILE 10 14.506 6.975 0.827 67 HB ILE 10 HB ILE 10 13.101 9.623 0.425 68 HG12 ILE 10 HG12 ILE 10 12.428 8.028 -1.294 69 HG13 ILE 10 HG11 ILE 10 13.506 9.235 -1.984 70 HG21 ILE 10 HG21 ILE 10 15.359 10.011 -0.851 71 HG22 ILE 10 HG22 ILE 10 15.949 8.759 0.243 72 HG23 ILE 10 HG23 ILE 10 15.260 10.247 0.893 73 HD11 ILE 10 HD11 ILE 10 13.725 6.500 -2.234 74 HD12 ILE 10 HD12 ILE 10 14.951 6.913 -1.034 75 HD13 ILE 10 HD13 ILE 10 14.965 7.690 -2.617 76 H ARG 11 HN ARG 11 12.259 8.967 2.750 77 HA ARG 11 HA ARG 11 14.120 10.174 4.455 78 HB2 ARG 11 HB2 ARG 11 11.224 9.446 4.839 79 HB3 ARG 11 HB1 ARG 11 12.145 10.274 6.083 80 HG2 ARG 11 HG2 ARG 11 11.936 11.366 3.299 81 HG3 ARG 11 HG1 ARG 11 10.705 11.682 4.523 82 HD2 ARG 11 HD2 ARG 11 12.585 12.502 6.006 83 HD3 ARG 11 HD1 ARG 11 13.617 12.429 4.578 84 HE ARG 11 HE ARG 11 12.697 14.396 3.909 85 HH11 ARG 11 HH11 ARG 11 10.445 12.866 6.108 86 HH12 ARG 11 HH12 ARG 11 9.286 14.147 6.010 87 HH21 ARG 11 HH21 ARG 11 11.171 16.094 3.797 88 HH22 ARG 11 HH22 ARG 11 9.698 15.979 4.703 89 H ASP 12 HN ASP 12 12.198 7.230 5.022 90 HA ASP 12 HA ASP 12 13.321 6.670 7.541 91 HB2 ASP 12 HB2 ASP 12 11.714 5.030 5.599 92 HB3 ASP 12 HB1 ASP 12 12.271 4.370 7.135 93 H VAL 13 HN VAL 13 14.198 5.414 4.299 94 HA VAL 13 HA VAL 13 16.102 3.551 5.325 95 HB VAL 13 HB VAL 13 15.124 3.348 3.045 96 HG11 VAL 13 HG11 VAL 13 15.742 4.697 1.247 97 HG12 VAL 13 HG12 VAL 13 17.101 5.404 2.120 98 HG13 VAL 13 HG13 VAL 13 15.450 5.845 2.554 99 HG21 VAL 13 HG21 VAL 13 17.350 2.329 3.859 100 HG22 VAL 13 HG22 VAL 13 18.104 3.505 2.782 101 HG23 VAL 13 HG23 VAL 13 16.989 2.303 2.133 102 HN1 NH2 14 HN1 NH2 14 16.365 6.875 4.151 103 HN2 NH2 14 HN2 NH2 14 17.993 7.121 4.671 Start of MODEL 12 1 H1 ACE 1 HA2 ACE 1 -0.812 9.057 -1.212 2 H2 ACE 1 HA3 ACE 1 -0.696 7.863 0.083 3 H3 ACE 1 HA1 ACE 1 -1.466 7.433 -1.438 4 H ALN 2 HN ALN 2 -0.032 7.906 -3.380 5 HA ALN 2 HA ALN 2 2.165 6.168 -3.148 6 HB2 ALN 2 HB2 ALN 2 0.916 6.701 -5.270 7 HB3 ALN 2 HB1 ALN 2 1.775 8.236 -5.316 8 HD1 ALN 2 HD2 ALN 2 2.433 4.596 -4.999 9 HE1 ALN 2 HE2 ALN 2 4.297 3.461 -6.141 10 HZ1 ALN 2 HZ1 ALN 2 5.890 4.775 -7.483 11 HG2 ALN 2 HE3 ALN 2 2.928 9.163 -6.085 12 HD3 ALN 2 HZ3 ALN 2 4.532 10.458 -7.427 13 HE3 ALN 2 HH ALN 2 6.393 9.308 -8.563 14 HZ2 ALN 2 HZ2 ALN 2 6.639 6.868 -8.349 15 H LYS 3 HN LYS 3 1.962 9.700 -3.112 16 HA LYS 3 HA LYS 3 4.748 10.195 -3.172 17 HB2 LYS 3 HB2 LYS 3 2.671 11.809 -3.468 18 HB3 LYS 3 HB1 LYS 3 2.871 12.041 -1.738 19 HG2 LYS 3 HG2 LYS 3 4.850 12.660 -3.918 20 HG3 LYS 3 HG1 LYS 3 4.031 13.794 -2.846 21 HD2 LYS 3 HD2 LYS 3 6.025 11.704 -1.972 22 HD3 LYS 3 HD1 LYS 3 6.388 13.409 -2.223 23 HE2 LYS 3 HE2 LYS 3 5.301 14.065 -0.323 24 HE3 LYS 3 HE1 LYS 3 4.153 12.729 -0.385 25 HZ1 LYS 3 HZ1 LYS 3 5.512 11.755 1.154 26 H ASP 4 HN ASP 4 2.415 10.039 -0.479 27 HA ASP 4 HA ASP 4 4.047 10.582 1.659 28 HB2 ASP 4 HB2 ASP 4 1.813 8.547 1.533 29 HB3 ASP 4 HB1 ASP 4 2.519 9.172 3.019 30 H GLU 5 HN GLU 5 3.490 7.354 0.228 31 HA GLU 5 HA GLU 5 5.275 5.991 1.942 32 HB2 GLU 5 HB2 GLU 5 5.173 4.161 0.288 33 HB3 GLU 5 HB1 GLU 5 3.580 4.777 0.702 34 HG2 GLU 5 HG2 GLU 5 3.556 6.079 -1.372 35 HG3 GLU 5 HG1 GLU 5 5.138 5.427 -1.791 36 H PHE 6 HN PHE 6 5.722 7.582 -1.180 37 HA PHE 6 HA PHE 6 8.336 6.681 -1.710 38 HB2 PHE 6 HB2 PHE 6 6.913 7.724 -3.417 39 HB3 PHE 6 HB1 PHE 6 6.990 9.257 -2.558 40 HD1 PHE 6 HD1 PHE 6 9.645 6.783 -3.425 41 HD2 PHE 6 HD2 PHE 6 8.144 10.740 -3.884 42 HE1 PHE 6 HE1 PHE 6 11.657 7.395 -4.702 43 HE2 PHE 6 HE2 PHE 6 10.153 11.357 -5.162 44 HZ PHE 6 HZ PHE 6 11.912 9.684 -5.573 45 H ASP 7 HN ASP 7 7.151 9.565 0.012 46 HA ASP 7 HA ASP 7 9.663 10.762 0.441 47 HB2 ASP 7 HB2 ASP 7 7.185 10.964 2.172 48 HB3 ASP 7 HB1 ASP 7 8.561 12.064 2.208 49 H LYS 8 HN LYS 8 7.799 8.459 2.400 50 HA LYS 8 HA LYS 8 9.636 8.395 4.562 51 HB2 LYS 8 HB2 LYS 8 7.386 6.610 3.695 52 HB3 LYS 8 HB1 LYS 8 8.419 6.155 5.038 53 HG2 LYS 8 HG2 LYS 8 6.732 8.638 4.830 54 HG3 LYS 8 HG1 LYS 8 6.422 7.233 5.848 55 HD2 LYS 8 HD2 LYS 8 8.861 8.996 6.083 56 HD3 LYS 8 HD1 LYS 8 7.406 9.185 7.057 57 HE2 LYS 8 HE2 LYS 8 8.798 7.945 8.436 58 HE3 LYS 8 HE1 LYS 8 7.776 6.717 7.699 59 HZ1 LYS 8 HZ1 LYS 8 9.660 6.185 6.231 60 H SER 9 HN SER 9 9.253 6.361 1.676 61 HA SER 9 HA SER 9 11.073 4.361 2.352 62 HB2 SER 9 HB2 SER 9 11.225 3.885 -0.051 63 HB3 SER 9 HB1 SER 9 9.556 4.185 0.428 64 HG SER 9 HG SER 9 9.984 5.323 -1.448 65 H ILE 10 HN ILE 10 11.657 7.535 0.878 66 HA ILE 10 HA ILE 10 14.490 6.963 0.617 67 HB ILE 10 HB ILE 10 13.450 8.235 -1.160 68 HG12 ILE 10 HG12 ILE 10 15.389 9.902 0.460 69 HG13 ILE 10 HG11 ILE 10 15.816 8.641 -0.690 70 HG21 ILE 10 HG21 ILE 10 11.935 9.807 -0.809 71 HG22 ILE 10 HG22 ILE 10 13.112 10.791 0.060 72 HG23 ILE 10 HG23 ILE 10 12.145 9.602 0.928 73 HD11 ILE 10 HD11 ILE 10 14.648 11.345 -1.233 74 HD12 ILE 10 HD12 ILE 10 14.613 10.052 -2.432 75 HD13 ILE 10 HD13 ILE 10 16.157 10.652 -1.825 76 H ARG 11 HN ARG 11 12.409 8.963 2.691 77 HA ARG 11 HA ARG 11 14.588 10.259 4.015 78 HB2 ARG 11 HB2 ARG 11 11.640 10.174 4.363 79 HB3 ARG 11 HB1 ARG 11 12.598 10.646 5.755 80 HG2 ARG 11 HG2 ARG 11 11.777 12.551 4.416 81 HG3 ARG 11 HG1 ARG 11 13.531 12.503 4.574 82 HD2 ARG 11 HD2 ARG 11 12.129 11.340 2.187 83 HD3 ARG 11 HD1 ARG 11 12.533 13.051 2.275 84 HE ARG 11 HE ARG 11 14.302 10.928 1.677 85 HH11 ARG 11 HH11 ARG 11 14.186 14.002 3.351 86 HH12 ARG 11 HH12 ARG 11 15.885 14.287 3.193 87 HH21 ARG 11 HH21 ARG 11 16.536 11.315 1.469 88 HH22 ARG 11 HH22 ARG 11 17.218 12.766 2.123 89 H ASP 12 HN ASP 12 12.267 7.779 5.183 90 HA ASP 12 HA ASP 12 13.552 7.380 7.644 91 HB2 ASP 12 HB2 ASP 12 11.706 5.590 6.065 92 HB3 ASP 12 HB1 ASP 12 12.301 5.169 7.666 93 H VAL 13 HN VAL 13 13.514 4.953 5.001 94 HA VAL 13 HA VAL 13 15.999 3.862 6.043 95 HB VAL 13 HB VAL 13 14.219 2.305 5.384 96 HG11 VAL 13 HG11 VAL 13 14.714 3.296 2.580 97 HG12 VAL 13 HG12 VAL 13 13.251 3.550 3.532 98 HG13 VAL 13 HG13 VAL 13 13.701 1.923 3.024 99 HG21 VAL 13 HG21 VAL 13 16.642 1.688 5.300 100 HG22 VAL 13 HG22 VAL 13 16.599 1.998 3.564 101 HG23 VAL 13 HG23 VAL 13 15.599 0.721 4.257 102 HN1 NH2 14 HN1 NH2 14 14.878 5.615 3.210 103 HN2 NH2 14 HN2 NH2 14 16.437 5.852 2.509 Start of MODEL 13 1 H1 ACE 1 HA2 ACE 1 -0.249 7.540 0.158 2 H2 ACE 1 HA3 ACE 1 -1.385 6.998 -1.080 3 H3 ACE 1 HA1 ACE 1 -0.889 8.684 -1.024 4 H ALN 2 HN ALN 2 -0.553 7.934 -3.334 5 HA ALN 2 HA ALN 2 1.609 6.281 -3.957 6 HB2 ALN 2 HB2 ALN 2 1.607 7.346 -6.156 7 HB3 ALN 2 HB1 ALN 2 -0.038 7.035 -5.624 8 HD1 ALN 2 HD2 ALN 2 -1.569 8.785 -5.230 9 HE1 ALN 2 HE2 ALN 2 -2.185 11.136 -5.627 10 HZ1 ALN 2 HZ1 ALN 2 -0.460 12.752 -6.320 11 HG2 ALN 2 HE3 ALN 2 3.065 8.569 -6.094 12 HD3 ALN 2 HZ3 ALN 2 4.774 10.197 -6.791 13 HE3 ALN 2 HH ALN 2 4.143 12.547 -7.181 14 HZ2 ALN 2 HZ2 ALN 2 1.805 13.256 -6.874 15 H LYS 3 HN LYS 3 1.517 9.742 -3.235 16 HA LYS 3 HA LYS 3 4.343 10.101 -3.684 17 HB2 LYS 3 HB2 LYS 3 2.571 11.899 -3.967 18 HB3 LYS 3 HB1 LYS 3 2.444 11.950 -2.220 19 HG2 LYS 3 HG2 LYS 3 4.818 12.705 -3.911 20 HG3 LYS 3 HG1 LYS 3 3.841 13.753 -2.881 21 HD2 LYS 3 HD2 LYS 3 4.591 12.318 -0.942 22 HD3 LYS 3 HD1 LYS 3 5.749 11.587 -2.049 23 HE2 LYS 3 HE2 LYS 3 6.636 13.896 -2.480 24 HE3 LYS 3 HE1 LYS 3 5.619 14.453 -1.151 25 HZ1 LYS 3 HZ1 LYS 3 8.065 13.681 -0.642 26 H ASP 4 HN ASP 4 2.201 10.118 -0.853 27 HA ASP 4 HA ASP 4 3.825 10.581 1.229 28 HB2 ASP 4 HB2 ASP 4 1.748 8.390 1.104 29 HB3 ASP 4 HB1 ASP 4 2.435 9.037 2.589 30 H GLU 5 HN GLU 5 3.562 7.350 -0.288 31 HA GLU 5 HA GLU 5 5.382 6.103 1.465 32 HB2 GLU 5 HB2 GLU 5 5.439 4.266 -0.138 33 HB3 GLU 5 HB1 GLU 5 3.798 4.819 0.140 34 HG2 GLU 5 HG2 GLU 5 3.907 4.433 -2.150 35 HG3 GLU 5 HG1 GLU 5 4.068 6.179 -1.996 36 H PHE 6 HN PHE 6 5.913 7.974 -1.448 37 HA PHE 6 HA PHE 6 8.559 7.117 -1.969 38 HB2 PHE 6 HB2 PHE 6 7.202 8.244 -3.663 39 HB3 PHE 6 HB1 PHE 6 7.193 9.715 -2.698 40 HD1 PHE 6 HD1 PHE 6 9.915 7.354 -3.682 41 HD2 PHE 6 HD2 PHE 6 8.412 11.335 -3.770 42 HE1 PHE 6 HE1 PHE 6 11.972 8.102 -4.803 43 HE2 PHE 6 HE2 PHE 6 10.467 12.089 -4.893 44 HZ PHE 6 HZ PHE 6 12.250 10.472 -5.411 45 H ASP 7 HN ASP 7 7.361 10.060 -0.312 46 HA ASP 7 HA ASP 7 9.953 11.004 0.347 47 HB2 ASP 7 HB2 ASP 7 7.898 11.869 2.242 48 HB3 ASP 7 HB1 ASP 7 8.918 12.825 1.177 49 H LYS 8 HN LYS 8 7.668 8.928 2.050 50 HA LYS 8 HA LYS 8 9.066 8.900 4.523 51 HB2 LYS 8 HB2 LYS 8 6.658 8.251 4.185 52 HB3 LYS 8 HB1 LYS 8 7.223 6.762 3.444 53 HG2 LYS 8 HG2 LYS 8 8.441 7.199 6.035 54 HG3 LYS 8 HG1 LYS 8 6.682 7.188 6.126 55 HD2 LYS 8 HD2 LYS 8 7.275 4.950 6.431 56 HD3 LYS 8 HD1 LYS 8 6.814 5.037 4.733 57 HE2 LYS 8 HE2 LYS 8 8.828 3.720 4.984 58 HE3 LYS 8 HE1 LYS 8 9.188 5.206 4.117 59 HZ1 LYS 8 HZ1 LYS 8 9.661 5.579 6.871 60 H SER 9 HN SER 9 8.974 6.600 1.794 61 HA SER 9 HA SER 9 10.696 4.687 2.840 62 HB2 SER 9 HB2 SER 9 11.075 3.966 0.518 63 HB3 SER 9 HB1 SER 9 9.371 4.306 0.814 64 HG SER 9 HG SER 9 9.466 5.747 -0.698 65 H ILE 10 HN ILE 10 11.508 7.611 0.979 66 HA ILE 10 HA ILE 10 14.270 7.026 0.800 67 HB ILE 10 HB ILE 10 13.150 8.627 -0.698 68 HG12 ILE 10 HG12 ILE 10 15.640 8.685 -0.279 69 HG13 ILE 10 HG11 ILE 10 14.948 10.176 -0.904 70 HG21 ILE 10 HG21 ILE 10 12.735 10.942 0.093 71 HG22 ILE 10 HG22 ILE 10 12.995 10.380 1.743 72 HG23 ILE 10 HG23 ILE 10 11.656 9.738 0.793 73 HD11 ILE 10 HD11 ILE 10 16.422 9.704 1.521 74 HD12 ILE 10 HD12 ILE 10 14.867 10.463 1.861 75 HD13 ILE 10 HD13 ILE 10 15.994 11.225 0.739 76 H ARG 11 HN ARG 11 12.381 8.860 3.198 77 HA ARG 11 HA ARG 11 14.679 9.769 4.614 78 HB2 ARG 11 HB2 ARG 11 13.119 10.471 6.369 79 HB3 ARG 11 HB1 ARG 11 12.596 10.997 4.777 80 HG2 ARG 11 HG2 ARG 11 10.962 9.195 4.707 81 HG3 ARG 11 HG1 ARG 11 11.499 8.635 6.290 82 HD2 ARG 11 HD2 ARG 11 10.314 11.345 5.699 83 HD3 ARG 11 HD1 ARG 11 9.445 9.987 6.410 84 HE ARG 11 HE ARG 11 11.704 10.499 7.978 85 HH11 ARG 11 HH11 ARG 11 8.668 12.028 7.139 86 HH12 ARG 11 HH12 ARG 11 8.550 12.892 8.635 87 HH21 ARG 11 HH21 ARG 11 11.543 11.640 9.946 88 HH22 ARG 11 HH22 ARG 11 10.181 12.673 10.228 89 H ASP 12 HN ASP 12 12.394 7.067 5.241 90 HA ASP 12 HA ASP 12 13.911 6.273 7.553 91 HB2 ASP 12 HB2 ASP 12 12.382 4.290 7.621 92 HB3 ASP 12 HB1 ASP 12 11.587 5.850 7.723 93 H VAL 13 HN VAL 13 13.729 5.191 4.196 94 HA VAL 13 HA VAL 13 16.147 3.615 4.678 95 HB VAL 13 HB VAL 13 15.315 1.712 3.352 96 HG11 VAL 13 HG11 VAL 13 13.995 0.700 5.074 97 HG12 VAL 13 HG12 VAL 13 13.510 2.277 5.697 98 HG13 VAL 13 HG13 VAL 13 15.188 1.751 5.837 99 HG21 VAL 13 HG21 VAL 13 12.719 1.594 3.214 100 HG22 VAL 13 HG22 VAL 13 13.616 2.468 1.973 101 HG23 VAL 13 HG23 VAL 13 12.815 3.353 3.270 102 HN1 NH2 14 HN1 NH2 14 16.555 5.871 3.568 103 HN2 NH2 14 HN2 NH2 14 16.712 5.796 1.849 Start of MODEL 14 1 H1 ACE 1 HA2 ACE 1 -0.564 9.448 -0.926 2 H2 ACE 1 HA3 ACE 1 -0.450 8.215 0.332 3 H3 ACE 1 HA1 ACE 1 -1.266 7.849 -1.182 4 H ALN 2 HN ALN 2 0.117 8.289 -3.147 5 HA ALN 2 HA ALN 2 2.271 6.506 -3.009 6 HB2 ALN 2 HB2 ALN 2 1.424 8.527 -5.065 7 HB3 ALN 2 HB1 ALN 2 2.915 7.618 -5.262 8 HD1 ALN 2 HD2 ALN 2 -0.501 6.707 -4.078 9 HE1 ALN 2 HE2 ALN 2 -1.792 4.844 -5.036 10 HZ1 ALN 2 HZ1 ALN 2 -0.863 3.549 -6.914 11 HG2 ALN 2 HE3 ALN 2 3.494 6.849 -6.591 12 HD3 ALN 2 HZ3 ALN 2 4.407 5.545 -8.464 13 HE3 ALN 2 HH ALN 2 3.103 3.682 -9.413 14 HZ2 ALN 2 HZ2 ALN 2 0.890 3.134 -8.481 15 H LYS 3 HN LYS 3 2.304 10.059 -3.247 16 HA LYS 3 HA LYS 3 5.037 10.466 -3.226 17 HB2 LYS 3 HB2 LYS 3 3.025 12.165 -3.313 18 HB3 LYS 3 HB1 LYS 3 3.278 12.253 -1.577 19 HG2 LYS 3 HG2 LYS 3 5.256 12.948 -3.740 20 HG3 LYS 3 HG1 LYS 3 4.452 14.057 -2.630 21 HD2 LYS 3 HD2 LYS 3 6.397 11.893 -1.829 22 HD3 LYS 3 HD1 LYS 3 6.789 13.601 -1.996 23 HE2 LYS 3 HE2 LYS 3 5.681 14.190 -0.088 24 HE3 LYS 3 HE1 LYS 3 4.520 12.871 -0.223 25 HZ1 LYS 3 HZ1 LYS 3 5.841 11.786 1.265 26 H ASP 4 HN ASP 4 2.841 10.134 -0.443 27 HA ASP 4 HA ASP 4 4.590 10.475 1.653 28 HB2 ASP 4 HB2 ASP 4 2.123 10.100 1.838 29 HB3 ASP 4 HB1 ASP 4 2.398 8.391 1.537 30 H GLU 5 HN GLU 5 4.012 7.522 -0.234 31 HA GLU 5 HA GLU 5 5.654 5.797 1.249 32 HB2 GLU 5 HB2 GLU 5 5.066 5.690 -1.716 33 HB3 GLU 5 HB1 GLU 5 5.669 4.364 -0.735 34 HG2 GLU 5 HG2 GLU 5 2.989 5.700 -0.429 35 HG3 GLU 5 HG1 GLU 5 3.287 4.146 -1.200 36 H PHE 6 HN PHE 6 6.412 7.907 -1.514 37 HA PHE 6 HA PHE 6 9.091 7.042 -1.817 38 HB2 PHE 6 HB2 PHE 6 7.777 9.644 -2.621 39 HB3 PHE 6 HB1 PHE 6 9.412 9.184 -3.077 40 HD1 PHE 6 HD1 PHE 6 9.800 7.404 -4.691 41 HD2 PHE 6 HD2 PHE 6 5.861 8.614 -3.642 42 HE1 PHE 6 HE1 PHE 6 8.919 6.237 -6.669 43 HE2 PHE 6 HE2 PHE 6 4.970 7.444 -5.612 44 HZ PHE 6 HZ PHE 6 6.500 6.253 -7.130 45 H ASP 7 HN ASP 7 7.702 9.833 -0.076 46 HA ASP 7 HA ASP 7 10.101 10.976 0.787 47 HB2 ASP 7 HB2 ASP 7 7.476 10.953 2.297 48 HB3 ASP 7 HB1 ASP 7 8.793 12.100 2.513 49 H LYS 8 HN LYS 8 8.053 8.545 2.384 50 HA LYS 8 HA LYS 8 9.696 8.260 4.678 51 HB2 LYS 8 HB2 LYS 8 7.507 6.602 3.462 52 HB3 LYS 8 HB1 LYS 8 8.411 6.013 4.847 53 HG2 LYS 8 HG2 LYS 8 7.227 8.733 4.991 54 HG3 LYS 8 HG1 LYS 8 6.156 7.340 5.118 55 HD2 LYS 8 HD2 LYS 8 6.840 8.070 7.328 56 HD3 LYS 8 HD1 LYS 8 7.514 6.480 6.981 57 HE2 LYS 8 HE2 LYS 8 9.122 8.948 6.450 58 HE3 LYS 8 HE1 LYS 8 8.994 8.313 8.087 59 HZ1 LYS 8 HZ1 LYS 8 9.873 6.491 5.977 60 H SER 9 HN SER 9 9.452 6.409 1.656 61 HA SER 9 HA SER 9 11.230 4.359 2.306 62 HB2 SER 9 HB2 SER 9 9.771 4.265 0.343 63 HB3 SER 9 HB1 SER 9 10.679 5.575 -0.411 64 HG SER 9 HG SER 9 11.414 2.904 0.014 65 H ILE 10 HN ILE 10 11.898 7.501 0.754 66 HA ILE 10 HA ILE 10 14.697 6.938 0.512 67 HB ILE 10 HB ILE 10 13.603 8.415 -1.090 68 HG12 ILE 10 HG12 ILE 10 15.260 10.260 -1.070 69 HG13 ILE 10 HG11 ILE 10 15.706 9.820 0.575 70 HG21 ILE 10 HG21 ILE 10 12.003 9.447 0.501 71 HG22 ILE 10 HG22 ILE 10 12.825 10.616 -0.531 72 HG23 ILE 10 HG23 ILE 10 13.328 10.416 1.147 73 HD11 ILE 10 HD11 ILE 10 15.914 7.886 -1.707 74 HD12 ILE 10 HD12 ILE 10 16.675 7.801 -0.118 75 HD13 ILE 10 HD13 ILE 10 17.211 9.006 -1.288 76 H ARG 11 HN ARG 11 12.765 8.942 2.739 77 HA ARG 11 HA ARG 11 15.050 9.957 4.117 78 HB2 ARG 11 HB2 ARG 11 12.961 11.207 4.042 79 HB3 ARG 11 HB1 ARG 11 12.140 9.925 4.921 80 HG2 ARG 11 HG2 ARG 11 13.519 10.347 6.874 81 HG3 ARG 11 HG1 ARG 11 14.407 11.592 5.994 82 HD2 ARG 11 HD2 ARG 11 11.448 11.654 6.574 83 HD3 ARG 11 HD1 ARG 11 12.677 12.515 7.499 84 HE ARG 11 HE ARG 11 12.932 13.231 4.803 85 HH11 ARG 11 HH11 ARG 11 10.674 13.636 7.447 86 HH12 ARG 11 HH12 ARG 11 10.068 15.147 6.859 87 HH21 ARG 11 HH21 ARG 11 12.129 15.220 4.032 88 HH22 ARG 11 HH22 ARG 11 10.892 16.047 4.920 89 H ASP 12 HN ASP 12 12.532 7.616 5.133 90 HA ASP 12 HA ASP 12 13.881 6.962 7.547 91 HB2 ASP 12 HB2 ASP 12 11.706 5.424 6.112 92 HB3 ASP 12 HB1 ASP 12 12.216 5.174 7.779 93 H VAL 13 HN VAL 13 13.420 5.007 4.565 94 HA VAL 13 HA VAL 13 15.301 3.030 5.462 95 HB VAL 13 HB VAL 13 14.190 3.395 2.676 96 HG11 VAL 13 HG11 VAL 13 15.568 1.085 4.021 97 HG12 VAL 13 HG12 VAL 13 16.109 1.991 2.608 98 HG13 VAL 13 HG13 VAL 13 14.687 0.954 2.498 99 HG21 VAL 13 HG21 VAL 13 13.133 1.862 5.038 100 HG22 VAL 13 HG22 VAL 13 12.623 1.550 3.379 101 HG23 VAL 13 HG23 VAL 13 12.324 3.126 4.112 102 HN1 NH2 14 HN1 NH2 14 15.357 5.383 2.781 103 HN2 NH2 14 HN2 NH2 14 17.078 5.487 2.686 Start of MODEL 15 1 H1 ACE 1 HA2 ACE 1 -1.045 8.097 0.282 2 H2 ACE 1 HA3 ACE 1 -1.811 7.731 -1.264 3 H3 ACE 1 HA1 ACE 1 -1.104 9.318 -0.991 4 H ALN 2 HN ALN 2 -0.572 7.470 -3.093 5 HA ALN 2 HA ALN 2 1.704 5.963 -2.747 6 HB2 ALN 2 HB2 ALN 2 2.100 6.185 -5.118 7 HB3 ALN 2 HB1 ALN 2 0.366 6.096 -4.846 8 HD1 ALN 2 HD2 ALN 2 -1.069 7.888 -5.384 9 HE1 ALN 2 HE2 ALN 2 -1.414 9.963 -6.665 10 HZ1 ALN 2 HZ1 ALN 2 0.531 11.222 -7.500 11 HG2 ALN 2 HE3 ALN 2 3.612 7.338 -5.179 12 HD3 ALN 2 HZ3 ALN 2 5.543 8.607 -6.025 13 HE3 ALN 2 HH ALN 2 5.184 10.684 -7.301 14 HZ2 ALN 2 HZ2 ALN 2 2.893 11.480 -7.726 15 H LYS 3 HN LYS 3 1.467 9.458 -3.237 16 HA LYS 3 HA LYS 3 4.208 10.012 -3.506 17 HB2 LYS 3 HB2 LYS 3 2.076 11.532 -3.796 18 HB3 LYS 3 HB1 LYS 3 2.353 11.913 -2.106 19 HG2 LYS 3 HG2 LYS 3 4.238 12.391 -4.405 20 HG3 LYS 3 HG1 LYS 3 3.362 13.604 -3.474 21 HD2 LYS 3 HD2 LYS 3 5.494 11.761 -2.395 22 HD3 LYS 3 HD1 LYS 3 5.721 13.456 -2.814 23 HE2 LYS 3 HE2 LYS 3 4.586 14.209 -0.981 24 HE3 LYS 3 HE1 LYS 3 3.547 12.787 -0.903 25 HZ1 LYS 3 HZ1 LYS 3 4.987 12.014 0.669 26 H ASP 4 HN ASP 4 2.096 9.947 -0.645 27 HA ASP 4 HA ASP 4 3.827 10.759 1.325 28 HB2 ASP 4 HB2 ASP 4 1.738 8.582 1.514 29 HB3 ASP 4 HB1 ASP 4 2.491 9.380 2.891 30 H GLU 5 HN GLU 5 3.488 7.444 0.035 31 HA GLU 5 HA GLU 5 5.339 6.247 1.781 32 HB2 GLU 5 HB2 GLU 5 4.392 5.476 -0.970 33 HB3 GLU 5 HB1 GLU 5 5.590 4.523 -0.107 34 HG2 GLU 5 HG2 GLU 5 3.574 3.462 0.349 35 HG3 GLU 5 HG1 GLU 5 3.894 4.419 1.793 36 H PHE 6 HN PHE 6 5.805 7.820 -1.359 37 HA PHE 6 HA PHE 6 8.537 7.146 -1.655 38 HB2 PHE 6 HB2 PHE 6 6.835 9.327 -2.849 39 HB3 PHE 6 HB1 PHE 6 8.544 9.166 -3.232 40 HD1 PHE 6 HD2 PHE 6 5.917 6.544 -2.804 41 HD2 PHE 6 HD1 PHE 6 8.648 8.487 -5.428 42 HE1 PHE 6 HE2 PHE 6 5.372 4.921 -4.566 43 HE2 PHE 6 HE1 PHE 6 8.105 6.865 -7.195 44 HZ PHE 6 HZ PHE 6 6.466 5.079 -6.766 45 H ASP 7 HN ASP 7 6.959 10.069 -0.354 46 HA ASP 7 HA ASP 7 9.236 11.588 0.113 47 HB2 ASP 7 HB2 ASP 7 6.711 11.517 1.781 48 HB3 ASP 7 HB1 ASP 7 7.918 12.800 1.806 49 H LYS 8 HN LYS 8 7.674 9.224 2.297 50 HA LYS 8 HA LYS 8 9.702 9.590 4.301 51 HB2 LYS 8 HB2 LYS 8 7.370 8.898 4.868 52 HB3 LYS 8 HB1 LYS 8 7.705 7.335 4.128 53 HG2 LYS 8 HG2 LYS 8 9.791 7.461 5.792 54 HG3 LYS 8 HG1 LYS 8 8.659 8.468 6.690 55 HD2 LYS 8 HD2 LYS 8 8.523 6.145 7.405 56 HD3 LYS 8 HD1 LYS 8 7.016 6.662 6.650 57 HE2 LYS 8 HE2 LYS 8 7.729 4.401 5.952 58 HE3 LYS 8 HE1 LYS 8 7.583 5.528 4.610 59 HZ1 LYS 8 HZ1 LYS 8 9.719 4.930 4.124 60 H SER 9 HN SER 9 9.078 7.194 1.747 61 HA SER 9 HA SER 9 10.774 5.169 2.462 62 HB2 SER 9 HB2 SER 9 11.043 4.624 0.108 63 HB3 SER 9 HB1 SER 9 9.386 5.144 0.403 64 HG SER 9 HG SER 9 10.444 6.065 -1.490 65 H ILE 10 HN ILE 10 11.664 8.270 1.003 66 HA ILE 10 HA ILE 10 14.386 7.767 0.557 67 HB ILE 10 HB ILE 10 13.089 10.381 1.363 68 HG12 ILE 10 HG12 ILE 10 13.736 9.284 -1.386 69 HG13 ILE 10 HG11 ILE 10 12.125 9.355 -0.679 70 HG21 ILE 10 HG21 ILE 10 15.065 11.375 0.163 71 HG22 ILE 10 HG22 ILE 10 15.789 9.767 0.179 72 HG23 ILE 10 HG23 ILE 10 15.432 10.589 1.698 73 HD11 ILE 10 HD11 ILE 10 12.367 11.829 -0.560 74 HD12 ILE 10 HD12 ILE 10 12.362 11.172 -2.196 75 HD13 ILE 10 HD13 ILE 10 13.881 11.669 -1.450 76 H ARG 11 HN ARG 11 12.687 8.936 3.446 77 HA ARG 11 HA ARG 11 15.086 9.160 5.016 78 HB2 ARG 11 HB2 ARG 11 12.164 9.303 5.769 79 HB3 ARG 11 HB1 ARG 11 13.476 9.525 6.916 80 HG2 ARG 11 HG2 ARG 11 12.738 11.679 6.294 81 HG3 ARG 11 HG1 ARG 11 14.280 11.422 5.480 82 HD2 ARG 11 HD2 ARG 11 13.093 10.852 3.416 83 HD3 ARG 11 HD1 ARG 11 11.551 11.095 4.233 84 HE ARG 11 HE ARG 11 11.784 13.326 3.862 85 HH11 ARG 11 HH11 ARG 11 14.967 11.876 3.646 86 HH12 ARG 11 HH12 ARG 11 15.747 13.361 3.222 87 HH21 ARG 11 HH21 ARG 11 12.821 15.277 3.299 88 HH22 ARG 11 HH22 ARG 11 14.531 15.291 3.025 89 H ASP 12 HN ASP 12 12.381 6.848 4.823 90 HA ASP 12 HA ASP 12 12.947 5.209 6.964 91 HB2 ASP 12 HB2 ASP 12 11.818 4.597 4.242 92 HB3 ASP 12 HB1 ASP 12 12.062 3.316 5.420 93 H VAL 13 HN VAL 13 14.266 4.924 3.657 94 HA VAL 13 HA VAL 13 16.000 2.757 4.324 95 HB VAL 13 HB VAL 13 17.012 3.080 2.123 96 HG11 VAL 13 HG11 VAL 13 14.011 3.343 1.995 97 HG12 VAL 13 HG12 VAL 13 14.886 1.852 2.345 98 HG13 VAL 13 HG13 VAL 13 15.062 2.629 0.772 99 HG21 VAL 13 HG21 VAL 13 15.821 4.891 0.666 100 HG22 VAL 13 HG22 VAL 13 17.180 5.340 1.696 101 HG23 VAL 13 HG23 VAL 13 15.530 5.672 2.220 102 HN1 NH2 14 HN1 NH2 14 16.426 6.254 4.081 103 HN2 NH2 14 HN2 NH2 14 18.024 6.287 4.735 Start of MODEL 16 1 H1 ACE 1 HA2 ACE 1 -1.155 7.153 -1.290 2 H2 ACE 1 HA3 ACE 1 -0.729 8.866 -1.298 3 H3 ACE 1 HA1 ACE 1 -0.288 7.859 0.076 4 H ALN 2 HN ALN 2 0.058 7.967 -3.429 5 HA ALN 2 HA ALN 2 2.378 6.383 -3.450 6 HB2 ALN 2 HB2 ALN 2 1.271 6.563 -5.510 7 HB3 ALN 2 HB1 ALN 2 1.163 8.314 -5.407 8 HD1 ALN 2 HD2 ALN 2 2.321 9.374 -7.011 9 HE1 ALN 2 HE2 ALN 2 4.296 9.635 -8.455 10 HZ1 ALN 2 HZ1 ALN 2 6.118 7.983 -8.345 11 HG2 ALN 2 HE3 ALN 2 3.133 5.433 -4.530 12 HD3 ALN 2 HZ3 ALN 2 4.970 3.802 -4.436 13 HE3 ALN 2 HH ALN 2 6.937 4.081 -5.889 14 HZ2 ALN 2 HZ2 ALN 2 7.062 5.998 -7.428 15 H LYS 3 HN LYS 3 2.020 9.922 -3.581 16 HA LYS 3 HA LYS 3 4.805 10.457 -3.591 17 HB2 LYS 3 HB2 LYS 3 3.097 12.064 -4.370 18 HB3 LYS 3 HB1 LYS 3 2.533 12.253 -2.722 19 HG2 LYS 3 HG2 LYS 3 5.396 12.788 -3.372 20 HG3 LYS 3 HG1 LYS 3 4.164 13.997 -3.740 21 HD2 LYS 3 HD2 LYS 3 3.725 14.420 -1.540 22 HD3 LYS 3 HD1 LYS 3 4.138 12.787 -1.028 23 HE2 LYS 3 HE2 LYS 3 6.458 14.092 -2.096 24 HE3 LYS 3 HE1 LYS 3 5.718 15.102 -0.854 25 HZ1 LYS 3 HZ1 LYS 3 5.790 12.966 0.536 26 H ASP 4 HN ASP 4 2.371 10.649 -1.008 27 HA ASP 4 HA ASP 4 3.990 11.442 1.094 28 HB2 ASP 4 HB2 ASP 4 1.504 11.229 1.170 29 HB3 ASP 4 HB1 ASP 4 1.686 9.483 1.268 30 H GLU 5 HN GLU 5 3.223 8.103 0.098 31 HA GLU 5 HA GLU 5 4.845 6.820 2.006 32 HB2 GLU 5 HB2 GLU 5 3.089 5.626 0.831 33 HB3 GLU 5 HB1 GLU 5 3.892 5.884 -0.709 34 HG2 GLU 5 HG2 GLU 5 5.305 4.406 1.465 35 HG3 GLU 5 HG1 GLU 5 4.068 3.593 0.514 36 H PHE 6 HN PHE 6 5.519 7.929 -1.291 37 HA PHE 6 HA PHE 6 8.066 6.776 -1.555 38 HB2 PHE 6 HB2 PHE 6 6.749 7.686 -3.442 39 HB3 PHE 6 HB1 PHE 6 7.036 9.314 -2.839 40 HD1 PHE 6 HD1 PHE 6 9.294 6.373 -3.259 41 HD2 PHE 6 HD2 PHE 6 8.419 10.402 -4.313 42 HE1 PHE 6 HE1 PHE 6 11.381 6.483 -4.557 43 HE2 PHE 6 HE2 PHE 6 10.505 10.519 -5.613 44 HZ PHE 6 HZ PHE 6 11.988 8.557 -5.736 45 H ASP 7 HN ASP 7 7.104 9.997 -0.345 46 HA ASP 7 HA ASP 7 9.691 11.035 -0.011 47 HB2 ASP 7 HB2 ASP 7 7.154 11.653 1.510 48 HB3 ASP 7 HB1 ASP 7 8.645 12.569 1.679 49 H LYS 8 HN LYS 8 7.619 9.279 2.295 50 HA LYS 8 HA LYS 8 9.457 9.426 4.441 51 HB2 LYS 8 HB2 LYS 8 7.079 9.002 4.813 52 HB3 LYS 8 HB1 LYS 8 7.205 7.464 3.971 53 HG2 LYS 8 HG2 LYS 8 7.179 7.149 6.380 54 HG3 LYS 8 HG1 LYS 8 8.718 6.631 5.689 55 HD2 LYS 8 HD2 LYS 8 9.511 9.029 6.273 56 HD3 LYS 8 HD1 LYS 8 8.105 9.059 7.339 57 HE2 LYS 8 HE2 LYS 8 10.065 8.363 8.576 58 HE3 LYS 8 HE1 LYS 8 8.930 7.019 8.445 59 HZ1 LYS 8 HZ1 LYS 8 10.388 6.194 6.601 60 H SER 9 HN SER 9 8.873 6.938 1.970 61 HA SER 9 HA SER 9 10.527 4.944 3.012 62 HB2 SER 9 HB2 SER 9 9.859 5.562 0.126 63 HB3 SER 9 HB1 SER 9 10.636 4.077 0.676 64 HG SER 9 HG SER 9 8.707 3.373 1.064 65 H ILE 10 HN ILE 10 11.335 7.511 0.663 66 HA ILE 10 HA ILE 10 14.045 6.744 0.382 67 HB ILE 10 HB ILE 10 12.865 8.122 -1.284 68 HG12 ILE 10 HG12 ILE 10 15.383 8.103 -1.081 69 HG13 ILE 10 HG11 ILE 10 14.706 9.502 -1.904 70 HG21 ILE 10 HG21 ILE 10 13.150 10.427 0.629 71 HG22 ILE 10 HG22 ILE 10 11.652 9.536 0.367 72 HG23 ILE 10 HG23 ILE 10 12.387 10.431 -0.961 73 HD11 ILE 10 HD11 ILE 10 16.333 9.354 0.483 74 HD12 ILE 10 HD12 ILE 10 14.874 10.313 0.730 75 HD13 ILE 10 HD13 ILE 10 15.989 10.724 -0.572 76 H ARG 11 HN ARG 11 12.447 9.091 2.521 77 HA ARG 11 HA ARG 11 14.784 10.251 3.562 78 HB2 ARG 11 HB2 ARG 11 12.660 11.343 3.859 79 HB3 ARG 11 HB1 ARG 11 12.030 9.979 4.772 80 HG2 ARG 11 HG2 ARG 11 13.544 10.433 6.590 81 HG3 ARG 11 HG1 ARG 11 14.332 11.706 5.658 82 HD2 ARG 11 HD2 ARG 11 12.320 13.037 5.687 83 HD3 ARG 11 HD1 ARG 11 11.426 11.735 6.467 84 HE ARG 11 HE ARG 11 12.202 12.507 8.455 85 HH11 ARG 11 HH11 ARG 11 14.451 13.579 5.984 86 HH12 ARG 11 HH12 ARG 11 15.475 14.402 7.108 87 HH21 ARG 11 HH21 ARG 11 13.555 13.599 9.920 88 HH22 ARG 11 HH22 ARG 11 14.967 14.417 9.341 89 H ASP 12 HN ASP 12 12.777 7.608 4.931 90 HA ASP 12 HA ASP 12 14.606 7.187 7.095 91 HB2 ASP 12 HB2 ASP 12 12.322 5.470 6.107 92 HB3 ASP 12 HB1 ASP 12 13.218 5.188 7.596 93 H VAL 13 HN VAL 13 13.728 5.121 4.297 94 HA VAL 13 HA VAL 13 15.865 3.294 4.774 95 HB VAL 13 HB VAL 13 14.297 3.658 2.213 96 HG11 VAL 13 HG11 VAL 13 16.273 2.348 1.845 97 HG12 VAL 13 HG12 VAL 13 14.880 1.267 1.865 98 HG13 VAL 13 HG13 VAL 13 15.941 1.364 3.271 99 HG21 VAL 13 HG21 VAL 13 13.716 1.965 4.641 100 HG22 VAL 13 HG22 VAL 13 12.915 1.770 3.081 101 HG23 VAL 13 HG23 VAL 13 12.731 3.273 3.985 102 HN1 NH2 14 HN1 NH2 14 15.350 5.557 2.059 103 HN2 NH2 14 HN2 NH2 14 17.028 5.819 1.741 Start of MODEL 17 1 H1 ACE 1 HA2 ACE 1 -0.590 8.897 -1.969 2 H2 ACE 1 HA3 ACE 1 -0.656 7.664 -0.707 3 H3 ACE 1 HA1 ACE 1 -1.168 7.272 -2.343 4 H ALN 2 HN ALN 2 0.448 7.510 -4.038 5 HA ALN 2 HA ALN 2 2.711 5.990 -3.339 6 HB2 ALN 2 HB2 ALN 2 1.997 7.562 -5.805 7 HB3 ALN 2 HB1 ALN 2 3.547 6.748 -5.657 8 HD1 ALN 2 HD2 ALN 2 0.121 5.708 -4.636 9 HE1 ALN 2 HE2 ALN 2 -0.924 3.617 -5.400 10 HZ1 ALN 2 HZ1 ALN 2 0.253 2.180 -7.016 11 HG2 ALN 2 HE3 ALN 2 4.262 5.904 -6.894 12 HD3 ALN 2 HZ3 ALN 2 5.423 4.455 -8.506 13 HE3 ALN 2 HH ALN 2 4.363 2.364 -9.261 14 HZ2 ALN 2 HZ2 ALN 2 2.145 1.732 -8.398 15 H LYS 3 HN LYS 3 2.379 9.442 -4.089 16 HA LYS 3 HA LYS 3 5.007 10.249 -3.899 17 HB2 LYS 3 HB2 LYS 3 3.338 11.841 -4.525 18 HB3 LYS 3 HB1 LYS 3 2.479 11.640 -3.011 19 HG2 LYS 3 HG2 LYS 3 3.713 13.748 -3.096 20 HG3 LYS 3 HG1 LYS 3 4.285 12.698 -1.801 21 HD2 LYS 3 HD2 LYS 3 6.042 11.918 -3.543 22 HD3 LYS 3 HD1 LYS 3 5.610 13.402 -4.396 23 HE2 LYS 3 HE2 LYS 3 7.503 13.864 -3.009 24 HE3 LYS 3 HE1 LYS 3 6.099 14.664 -2.304 25 HZ1 LYS 3 HZ1 LYS 3 6.032 12.567 -0.820 26 H ASP 4 HN ASP 4 2.636 10.177 -1.265 27 HA ASP 4 HA ASP 4 4.239 10.916 0.852 28 HB2 ASP 4 HB2 ASP 4 1.996 8.883 0.882 29 HB3 ASP 4 HB1 ASP 4 2.659 9.683 2.303 30 H GLU 5 HN GLU 5 3.871 7.697 -0.576 31 HA GLU 5 HA GLU 5 5.341 6.265 1.343 32 HB2 GLU 5 HB2 GLU 5 3.879 5.179 -0.299 33 HB3 GLU 5 HB1 GLU 5 4.952 5.675 -1.598 34 HG2 GLU 5 HG2 GLU 5 5.337 3.368 -1.109 35 HG3 GLU 5 HG1 GLU 5 6.743 4.299 -0.605 36 H PHE 6 HN PHE 6 6.381 7.811 -1.701 37 HA PHE 6 HA PHE 6 9.072 6.933 -1.541 38 HB2 PHE 6 HB2 PHE 6 7.901 9.308 -2.998 39 HB3 PHE 6 HB1 PHE 6 9.544 8.715 -3.209 40 HD1 PHE 6 HD2 PHE 6 9.842 6.323 -4.039 41 HD2 PHE 6 HD1 PHE 6 6.150 8.426 -4.242 42 HE1 PHE 6 HE2 PHE 6 9.051 4.761 -5.768 43 HE2 PHE 6 HE1 PHE 6 5.353 6.869 -5.967 44 HZ PHE 6 HZ PHE 6 6.803 5.033 -6.734 45 H ASP 7 HN ASP 7 7.603 10.088 -0.733 46 HA ASP 7 HA ASP 7 9.942 11.321 0.168 47 HB2 ASP 7 HB2 ASP 7 7.054 11.815 0.896 48 HB3 ASP 7 HB1 ASP 7 8.376 12.844 1.441 49 H LYS 8 HN LYS 8 7.670 9.231 1.897 50 HA LYS 8 HA LYS 8 8.910 9.690 4.450 51 HB2 LYS 8 HB2 LYS 8 6.530 9.084 4.286 52 HB3 LYS 8 HB1 LYS 8 6.969 7.530 3.594 53 HG2 LYS 8 HG2 LYS 8 7.907 8.385 6.316 54 HG3 LYS 8 HG1 LYS 8 6.359 7.582 6.061 55 HD2 LYS 8 HD2 LYS 8 7.319 5.577 5.643 56 HD3 LYS 8 HD1 LYS 8 8.702 6.283 4.818 57 HE2 LYS 8 HE2 LYS 8 9.058 7.124 7.405 58 HE3 LYS 8 HE1 LYS 8 8.372 5.512 7.615 59 HZ1 LYS 8 HZ1 LYS 8 10.297 5.103 5.770 60 H SER 9 HN SER 9 8.917 7.027 2.089 61 HA SER 9 HA SER 9 10.484 5.209 3.466 62 HB2 SER 9 HB2 SER 9 9.306 4.662 1.385 63 HB3 SER 9 HB1 SER 9 10.423 5.681 0.478 64 HG SER 9 HG SER 9 10.854 3.190 1.684 65 H ILE 10 HN ILE 10 11.590 7.802 1.275 66 HA ILE 10 HA ILE 10 14.300 7.150 1.306 67 HB ILE 10 HB ILE 10 14.762 9.483 0.660 68 HG12 ILE 10 HG12 ILE 10 12.562 10.840 0.181 69 HG13 ILE 10 HG11 ILE 10 11.905 9.858 1.486 70 HG21 ILE 10 HG21 ILE 10 14.335 8.379 -1.250 71 HG22 ILE 10 HG22 ILE 10 12.900 9.406 -1.277 72 HG23 ILE 10 HG23 ILE 10 12.790 7.751 -0.674 73 HD11 ILE 10 HD11 ILE 10 14.193 10.723 2.624 74 HD12 ILE 10 HD12 ILE 10 12.639 11.544 2.763 75 HD13 ILE 10 HD13 ILE 10 13.815 12.080 1.565 76 H ARG 11 HN ARG 11 12.417 9.003 3.657 77 HA ARG 11 HA ARG 11 14.629 10.018 5.112 78 HB2 ARG 11 HB2 ARG 11 11.792 9.483 6.013 79 HB3 ARG 11 HB1 ARG 11 12.988 10.367 6.951 80 HG2 ARG 11 HG2 ARG 11 13.141 12.018 5.105 81 HG3 ARG 11 HG1 ARG 11 11.832 11.163 4.290 82 HD2 ARG 11 HD2 ARG 11 11.670 12.427 7.023 83 HD3 ARG 11 HD1 ARG 11 11.029 13.121 5.536 84 HE ARG 11 HE ARG 11 9.925 10.575 5.849 85 HH11 ARG 11 HH11 ARG 11 9.829 13.696 7.429 86 HH12 ARG 11 HH12 ARG 11 8.222 13.479 8.032 87 HH21 ARG 11 HH21 ARG 11 7.805 10.296 6.642 88 HH22 ARG 11 HH22 ARG 11 7.072 11.548 7.586 89 H ASP 12 HN ASP 12 12.583 7.137 5.594 90 HA ASP 12 HA ASP 12 13.964 6.220 7.901 91 HB2 ASP 12 HB2 ASP 12 12.339 4.577 5.943 92 HB3 ASP 12 HB1 ASP 12 12.756 4.128 7.594 93 H VAL 13 HN VAL 13 14.254 5.494 4.449 94 HA VAL 13 HA VAL 13 17.006 4.815 4.690 95 HB VAL 13 HB VAL 13 16.144 2.707 5.536 96 HG11 VAL 13 HG11 VAL 13 14.780 2.071 2.966 97 HG12 VAL 13 HG12 VAL 13 13.930 3.043 4.166 98 HG13 VAL 13 HG13 VAL 13 14.500 1.427 4.583 99 HG21 VAL 13 HG21 VAL 13 18.115 2.806 3.941 100 HG22 VAL 13 HG22 VAL 13 17.012 2.208 2.701 101 HG23 VAL 13 HG23 VAL 13 17.338 1.235 4.135 102 HN1 NH2 14 HN1 NH2 14 17.644 5.941 2.967 103 HN2 NH2 14 HN2 NH2 14 16.984 5.821 1.376 Start of MODEL 18 1 H1 ACE 1 HA2 ACE 1 -0.966 9.014 -0.641 2 H2 ACE 1 HA3 ACE 1 -0.801 7.655 0.472 3 H3 ACE 1 HA1 ACE 1 -1.655 7.441 -1.052 4 H ALN 2 HN ALN 2 -0.454 7.757 -3.006 5 HA ALN 2 HA ALN 2 1.892 6.210 -2.941 6 HB2 ALN 2 HB2 ALN 2 2.130 6.832 -5.337 7 HB3 ALN 2 HB1 ALN 2 0.520 6.264 -4.928 8 HD1 ALN 2 HD2 ALN 2 -1.370 7.640 -5.119 9 HE1 ALN 2 HE2 ALN 2 -2.390 9.659 -6.088 10 HZ1 ALN 2 HZ1 ALN 2 -0.951 11.479 -6.913 11 HG2 ALN 2 HE3 ALN 2 3.290 8.371 -5.383 12 HD3 ALN 2 HZ3 ALN 2 4.707 10.200 -6.221 13 HE3 ALN 2 HH ALN 2 3.668 12.217 -7.183 14 HZ2 ALN 2 HZ2 ALN 2 1.215 12.393 -7.303 15 H LYS 3 HN LYS 3 1.410 9.703 -2.983 16 HA LYS 3 HA LYS 3 4.077 10.451 -3.496 17 HB2 LYS 3 HB2 LYS 3 2.375 12.101 -3.742 18 HB3 LYS 3 HB1 LYS 3 1.815 11.873 -2.095 19 HG2 LYS 3 HG2 LYS 3 3.089 13.955 -2.389 20 HG3 LYS 3 HG1 LYS 3 3.830 12.861 -1.220 21 HD2 LYS 3 HD2 LYS 3 5.180 12.035 -3.305 22 HD3 LYS 3 HD1 LYS 3 4.736 13.609 -3.966 23 HE2 LYS 3 HE2 LYS 3 6.881 13.802 -2.914 24 HE3 LYS 3 HE1 LYS 3 5.698 14.667 -1.935 25 HZ1 LYS 3 HZ1 LYS 3 5.687 12.508 -0.558 26 H ASP 4 HN ASP 4 2.340 10.591 -0.390 27 HA ASP 4 HA ASP 4 4.550 11.076 1.218 28 HB2 ASP 4 HB2 ASP 4 3.175 10.302 3.110 29 HB3 ASP 4 HB1 ASP 4 2.277 11.369 2.039 30 H GLU 5 HN GLU 5 3.459 8.057 -0.147 31 HA GLU 5 HA GLU 5 4.802 6.297 1.592 32 HB2 GLU 5 HB2 GLU 5 3.149 6.052 -0.633 33 HB3 GLU 5 HB1 GLU 5 4.670 5.337 -1.149 34 HG2 GLU 5 HG2 GLU 5 3.221 3.648 -0.224 35 HG3 GLU 5 HG1 GLU 5 4.637 3.866 0.805 36 H PHE 6 HN PHE 6 5.802 7.688 -1.546 37 HA PHE 6 HA PHE 6 8.370 6.433 -1.433 38 HB2 PHE 6 HB2 PHE 6 8.669 7.165 -3.558 39 HB3 PHE 6 HB1 PHE 6 6.931 7.391 -3.475 40 HD1 PHE 6 HD1 PHE 6 10.097 9.260 -2.824 41 HD2 PHE 6 HD2 PHE 6 6.052 9.405 -4.143 42 HE1 PHE 6 HE1 PHE 6 10.391 11.618 -3.450 43 HE2 PHE 6 HE2 PHE 6 6.342 11.765 -4.772 44 HZ PHE 6 HZ PHE 6 8.512 12.875 -4.425 45 H ASP 7 HN ASP 7 7.182 9.713 -0.748 46 HA ASP 7 HA ASP 7 9.644 10.955 -0.322 47 HB2 ASP 7 HB2 ASP 7 6.916 11.478 0.844 48 HB3 ASP 7 HB1 ASP 7 8.307 12.462 1.281 49 H LYS 8 HN LYS 8 7.586 9.208 2.001 50 HA LYS 8 HA LYS 8 9.266 9.619 4.247 51 HB2 LYS 8 HB2 LYS 8 6.790 8.802 4.112 52 HB3 LYS 8 HB1 LYS 8 7.498 7.204 3.938 53 HG2 LYS 8 HG2 LYS 8 7.877 9.083 6.265 54 HG3 LYS 8 HG1 LYS 8 6.877 7.632 6.242 55 HD2 LYS 8 HD2 LYS 8 9.876 7.723 5.917 56 HD3 LYS 8 HD1 LYS 8 9.008 7.234 7.368 57 HE2 LYS 8 HE2 LYS 8 8.354 5.232 6.476 58 HE3 LYS 8 HE1 LYS 8 8.376 5.835 4.821 59 HZ1 LYS 8 HZ1 LYS 8 10.422 4.873 4.685 60 H SER 9 HN SER 9 8.979 6.950 1.904 61 HA SER 9 HA SER 9 10.713 5.098 2.944 62 HB2 SER 9 HB2 SER 9 10.295 5.866 0.053 63 HB3 SER 9 HB1 SER 9 11.206 4.445 0.562 64 HG SER 9 HG SER 9 8.498 4.866 0.496 65 H ILE 10 HN ILE 10 11.562 8.000 1.100 66 HA ILE 10 HA ILE 10 14.272 7.537 0.703 67 HB ILE 10 HB ILE 10 12.898 10.175 1.238 68 HG12 ILE 10 HG12 ILE 10 13.609 8.815 -1.373 69 HG13 ILE 10 HG11 ILE 10 11.994 8.892 -0.680 70 HG21 ILE 10 HG21 ILE 10 15.688 9.484 0.550 71 HG22 ILE 10 HG22 ILE 10 15.041 10.872 1.427 72 HG23 ILE 10 HG23 ILE 10 14.969 10.831 -0.334 73 HD11 ILE 10 HD11 ILE 10 13.158 11.521 -0.907 74 HD12 ILE 10 HD12 ILE 10 11.638 10.896 -1.548 75 HD13 ILE 10 HD13 ILE 10 13.133 10.680 -2.458 76 H ARG 11 HN ARG 11 12.654 8.995 3.513 77 HA ARG 11 HA ARG 11 15.076 9.553 4.902 78 HB2 ARG 11 HB2 ARG 11 13.007 10.796 5.335 79 HB3 ARG 11 HB1 ARG 11 12.254 9.337 5.961 80 HG2 ARG 11 HG2 ARG 11 13.797 9.281 7.813 81 HG3 ARG 11 HG1 ARG 11 14.681 10.662 7.158 82 HD2 ARG 11 HD2 ARG 11 12.672 12.047 7.404 83 HD3 ARG 11 HD1 ARG 11 11.806 10.667 8.076 84 HE ARG 11 HE ARG 11 14.117 11.088 9.600 85 HH11 ARG 11 HH11 ARG 11 11.071 12.677 8.916 86 HH12 ARG 11 HH12 ARG 11 10.995 13.466 10.456 87 HH21 ARG 11 HH21 ARG 11 14.013 12.133 11.628 88 HH22 ARG 11 HH22 ARG 11 12.665 13.158 11.995 89 H ASP 12 HN ASP 12 12.711 6.892 5.122 90 HA ASP 12 HA ASP 12 13.793 5.622 7.372 91 HB2 ASP 12 HB2 ASP 12 12.412 4.287 5.034 92 HB3 ASP 12 HB1 ASP 12 12.601 3.619 6.651 93 H VAL 13 HN VAL 13 14.395 4.884 3.920 94 HA VAL 13 HA VAL 13 16.433 2.973 4.522 95 HB VAL 13 HB VAL 13 16.900 2.934 2.120 96 HG11 VAL 13 HG11 VAL 13 13.929 2.986 2.621 97 HG12 VAL 13 HG12 VAL 13 14.998 1.663 3.088 98 HG13 VAL 13 HG13 VAL 13 14.790 2.068 1.384 99 HG21 VAL 13 HG21 VAL 13 15.021 4.415 0.847 100 HG22 VAL 13 HG22 VAL 13 16.694 4.919 1.082 101 HG23 VAL 13 HG23 VAL 13 15.441 5.486 2.184 102 HN1 NH2 14 HN1 NH2 14 16.451 6.388 3.652 103 HN2 NH2 14 HN2 NH2 14 18.146 6.625 3.874 Start of MODEL 19 1 H1 ACE 1 HA2 ACE 1 -0.590 9.070 -0.696 2 H2 ACE 1 HA3 ACE 1 -0.125 7.576 0.120 3 H3 ACE 1 HA1 ACE 1 -1.174 7.513 -1.288 4 H ALN 2 HN ALN 2 -0.212 8.753 -3.200 5 HA ALN 2 HA ALN 2 1.991 7.270 -4.025 6 HB2 ALN 2 HB2 ALN 2 2.107 8.754 -5.957 7 HB3 ALN 2 HB1 ALN 2 0.434 8.366 -5.585 8 HD1 ALN 2 HD2 ALN 2 -1.104 10.024 -4.898 9 HE1 ALN 2 HE2 ALN 2 -1.687 12.416 -4.848 10 HZ1 ALN 2 HZ1 ALN 2 0.076 14.110 -5.142 11 HG2 ALN 2 HE3 ALN 2 3.558 9.911 -5.606 12 HD3 ALN 2 HZ3 ALN 2 5.307 11.615 -5.901 13 HE3 ALN 2 HH ALN 2 4.714 14.007 -5.846 14 HZ2 ALN 2 HZ2 ALN 2 2.370 14.679 -5.496 15 H LYS 3 HN LYS 3 1.900 10.586 -2.732 16 HA LYS 3 HA LYS 3 4.752 10.897 -2.937 17 HB2 LYS 3 HB2 LYS 3 2.790 12.707 -2.857 18 HB3 LYS 3 HB1 LYS 3 3.147 12.654 -1.136 19 HG2 LYS 3 HG2 LYS 3 5.045 13.362 -3.367 20 HG3 LYS 3 HG1 LYS 3 4.391 14.441 -2.137 21 HD2 LYS 3 HD2 LYS 3 6.180 12.078 -1.577 22 HD3 LYS 3 HD1 LYS 3 6.728 13.747 -1.701 23 HE2 LYS 3 HE2 LYS 3 5.802 14.350 0.297 24 HE3 LYS 3 HE1 LYS 3 4.505 13.161 0.180 25 HZ1 LYS 3 HZ1 LYS 3 5.810 11.987 1.633 26 H ASP 4 HN ASP 4 2.443 10.349 -0.278 27 HA ASP 4 HA ASP 4 4.112 10.425 1.900 28 HB2 ASP 4 HB2 ASP 4 1.784 10.150 2.271 29 HB3 ASP 4 HB1 ASP 4 1.735 8.654 1.343 30 H GLU 5 HN GLU 5 3.482 7.571 -0.143 31 HA GLU 5 HA GLU 5 5.191 5.822 1.258 32 HB2 GLU 5 HB2 GLU 5 4.257 5.760 -1.614 33 HB3 GLU 5 HB1 GLU 5 5.087 4.435 -0.808 34 HG2 GLU 5 HG2 GLU 5 3.276 4.155 0.734 35 HG3 GLU 5 HG1 GLU 5 2.474 5.599 0.124 36 H PHE 6 HN PHE 6 5.748 7.928 -1.548 37 HA PHE 6 HA PHE 6 8.329 7.051 -2.192 38 HB2 PHE 6 HB2 PHE 6 6.704 8.717 -3.417 39 HB3 PHE 6 HB1 PHE 6 7.568 9.937 -2.488 40 HD1 PHE 6 HD2 PHE 6 8.477 6.894 -4.454 41 HD2 PHE 6 HD1 PHE 6 9.219 11.010 -3.663 42 HE1 PHE 6 HE2 PHE 6 10.258 6.894 -6.149 43 HE2 PHE 6 HE1 PHE 6 11.000 11.018 -5.360 44 HZ PHE 6 HZ PHE 6 11.523 8.957 -6.605 45 H ASP 7 HN ASP 7 7.260 9.617 0.037 46 HA ASP 7 HA ASP 7 9.889 10.451 0.753 47 HB2 ASP 7 HB2 ASP 7 7.377 10.807 2.401 48 HB3 ASP 7 HB1 ASP 7 8.849 11.766 2.483 49 H LYS 8 HN LYS 8 7.507 8.316 2.318 50 HA LYS 8 HA LYS 8 8.971 7.818 4.646 51 HB2 LYS 8 HB2 LYS 8 6.572 7.292 4.362 52 HB3 LYS 8 HB1 LYS 8 6.999 5.988 3.268 53 HG2 LYS 8 HG2 LYS 8 6.597 4.896 5.263 54 HG3 LYS 8 HG1 LYS 8 8.352 5.047 5.244 55 HD2 LYS 8 HD2 LYS 8 6.439 6.854 6.732 56 HD3 LYS 8 HD1 LYS 8 7.406 5.570 7.450 57 HE2 LYS 8 HE2 LYS 8 8.409 8.100 6.152 58 HE3 LYS 8 HE1 LYS 8 8.472 7.683 7.861 59 HZ1 LYS 8 HZ1 LYS 8 9.866 5.896 6.044 60 H SER 9 HN SER 9 8.998 6.128 1.530 61 HA SER 9 HA SER 9 10.680 4.012 2.397 62 HB2 SER 9 HB2 SER 9 10.948 3.513 -0.006 63 HB3 SER 9 HB1 SER 9 9.260 3.768 0.434 64 HG SER 9 HG SER 9 10.797 5.128 -1.329 65 H ILE 10 HN ILE 10 11.404 6.973 0.529 66 HA ILE 10 HA ILE 10 14.225 6.407 0.500 67 HB ILE 10 HB ILE 10 12.734 8.890 -0.354 68 HG12 ILE 10 HG12 ILE 10 13.870 6.610 -1.994 69 HG13 ILE 10 HG11 ILE 10 12.163 6.833 -1.623 70 HG21 ILE 10 HG21 ILE 10 15.621 8.126 -0.462 71 HG22 ILE 10 HG22 ILE 10 14.882 9.677 -0.061 72 HG23 ILE 10 HG23 ILE 10 14.936 9.133 -1.737 73 HD11 ILE 10 HD11 ILE 10 12.394 7.662 -3.776 74 HD12 ILE 10 HD12 ILE 10 13.925 8.458 -3.412 75 HD13 ILE 10 HD13 ILE 10 12.417 9.109 -2.769 76 H ARG 11 HN ARG 11 12.210 8.858 2.157 77 HA ARG 11 HA ARG 11 14.371 10.234 3.318 78 HB2 ARG 11 HB2 ARG 11 12.024 11.081 3.016 79 HB3 ARG 11 HB1 ARG 11 11.575 10.137 4.428 80 HG2 ARG 11 HG2 ARG 11 12.781 11.478 5.875 81 HG3 ARG 11 HG1 ARG 11 13.818 12.108 4.592 82 HD2 ARG 11 HD2 ARG 11 10.884 12.719 4.975 83 HD3 ARG 11 HD1 ARG 11 12.226 13.799 5.353 84 HE ARG 11 HE ARG 11 12.467 13.095 2.672 85 HH11 ARG 11 HH11 ARG 11 10.215 14.859 4.695 86 HH12 ARG 11 HH12 ARG 11 9.673 15.881 3.408 87 HH21 ARG 11 HH21 ARG 11 11.742 14.442 0.983 88 HH22 ARG 11 HH22 ARG 11 10.536 15.644 1.303 89 H ASP 12 HN ASP 12 12.247 7.741 4.815 90 HA ASP 12 HA ASP 12 13.564 7.843 7.323 91 HB2 ASP 12 HB2 ASP 12 11.960 5.583 6.117 92 HB3 ASP 12 HB1 ASP 12 12.467 5.678 7.799 93 H VAL 13 HN VAL 13 13.868 5.506 4.642 94 HA VAL 13 HA VAL 13 15.952 4.013 5.851 95 HB VAL 13 HB VAL 13 15.204 4.213 2.926 96 HG11 VAL 13 HG11 VAL 13 17.519 3.177 3.838 97 HG12 VAL 13 HG12 VAL 13 16.667 2.571 2.419 98 HG13 VAL 13 HG13 VAL 13 16.470 1.765 3.975 99 HG21 VAL 13 HG21 VAL 13 13.618 3.293 4.911 100 HG22 VAL 13 HG22 VAL 13 14.496 1.822 4.492 101 HG23 VAL 13 HG23 VAL 13 13.581 2.685 3.256 102 HN1 NH2 14 HN1 NH2 14 16.159 6.108 2.968 103 HN2 NH2 14 HN2 NH2 14 17.775 6.641 3.264 Start of MODEL 20 1 H1 ACE 1 HA2 ACE 1 -1.289 8.154 -2.029 2 H2 ACE 1 HA3 ACE 1 -0.362 9.092 -0.856 3 H3 ACE 1 HA1 ACE 1 -0.657 7.382 -0.572 4 H ALN 2 HN ALN 2 0.055 8.684 -3.691 5 HA ALN 2 HA ALN 2 2.183 6.864 -4.067 6 HB2 ALN 2 HB2 ALN 2 0.710 8.331 -5.762 7 HB3 ALN 2 HB1 ALN 2 2.123 9.374 -5.671 8 HD1 ALN 2 HD2 ALN 2 1.127 5.858 -6.264 9 HE1 ALN 2 HE2 ALN 2 2.226 4.404 -7.919 10 HZ1 ALN 2 HZ1 ALN 2 4.191 5.225 -9.153 11 HG2 ALN 2 HE3 ALN 2 3.611 9.875 -6.317 12 HD3 ALN 2 HZ3 ALN 2 5.580 10.673 -7.562 13 HE3 ALN 2 HH ALN 2 6.666 9.203 -9.216 14 HZ2 ALN 2 HZ2 ALN 2 5.777 6.942 -9.617 15 H LYS 3 HN LYS 3 2.139 10.344 -3.381 16 HA LYS 3 HA LYS 3 4.992 10.570 -3.235 17 HB2 LYS 3 HB2 LYS 3 3.103 12.371 -3.734 18 HB3 LYS 3 HB1 LYS 3 3.173 12.595 -1.993 19 HG2 LYS 3 HG2 LYS 3 5.411 12.967 -3.973 20 HG3 LYS 3 HG1 LYS 3 4.588 14.215 -3.039 21 HD2 LYS 3 HD2 LYS 3 6.285 11.994 -1.901 22 HD3 LYS 3 HD1 LYS 3 6.790 13.669 -2.109 23 HE2 LYS 3 HE2 LYS 3 5.542 14.413 -0.348 24 HE3 LYS 3 HE1 LYS 3 4.305 13.173 -0.559 25 HZ1 LYS 3 HZ1 LYS 3 5.386 12.068 1.106 26 H ASP 4 HN ASP 4 2.363 10.636 -0.811 27 HA ASP 4 HA ASP 4 3.762 11.040 1.501 28 HB2 ASP 4 HB2 ASP 4 1.292 10.804 1.335 29 HB3 ASP 4 HB1 ASP 4 1.496 9.061 1.182 30 H GLU 5 HN GLU 5 3.116 7.833 0.062 31 HA GLU 5 HA GLU 5 4.602 6.352 1.931 32 HB2 GLU 5 HB2 GLU 5 2.952 5.351 0.392 33 HB3 GLU 5 HB1 GLU 5 4.023 5.683 -0.963 34 HG2 GLU 5 HG2 GLU 5 4.162 3.356 -0.292 35 HG3 GLU 5 HG1 GLU 5 5.696 4.181 -0.026 36 H PHE 6 HN PHE 6 5.517 7.850 -1.140 37 HA PHE 6 HA PHE 6 8.101 6.783 -1.348 38 HB2 PHE 6 HB2 PHE 6 7.058 7.869 -3.244 39 HB3 PHE 6 HB1 PHE 6 6.984 9.399 -2.377 40 HD1 PHE 6 HD1 PHE 6 9.729 6.912 -2.894 41 HD2 PHE 6 HD2 PHE 6 8.375 10.920 -3.380 42 HE1 PHE 6 HE1 PHE 6 11.934 7.547 -3.786 43 HE2 PHE 6 HE2 PHE 6 10.576 11.558 -4.275 44 HZ PHE 6 HZ PHE 6 12.358 9.871 -4.477 45 H ASP 7 HN ASP 7 6.981 9.814 0.175 46 HA ASP 7 HA ASP 7 9.492 10.829 0.869 47 HB2 ASP 7 HB2 ASP 7 6.872 11.189 2.342 48 HB3 ASP 7 HB1 ASP 7 8.308 12.184 2.555 49 H LYS 8 HN LYS 8 7.318 8.714 2.739 50 HA LYS 8 HA LYS 8 8.979 8.569 5.020 51 HB2 LYS 8 HB2 LYS 8 6.622 7.962 5.121 52 HB3 LYS 8 HB1 LYS 8 6.884 6.644 3.992 53 HG2 LYS 8 HG2 LYS 8 6.736 5.616 6.073 54 HG3 LYS 8 HG1 LYS 8 8.463 5.675 5.740 55 HD2 LYS 8 HD2 LYS 8 7.038 7.744 7.407 56 HD3 LYS 8 HD1 LYS 8 7.744 6.284 8.095 57 HE2 LYS 8 HE2 LYS 8 9.187 8.501 6.644 58 HE3 LYS 8 HE1 LYS 8 9.286 8.111 8.356 59 HZ1 LYS 8 HZ1 LYS 8 10.114 6.043 6.482 60 H SER 9 HN SER 9 8.628 6.441 2.192 61 HA SER 9 HA SER 9 10.476 4.486 2.972 62 HB2 SER 9 HB2 SER 9 9.657 5.364 0.196 63 HB3 SER 9 HB1 SER 9 10.566 3.895 0.556 64 HG SER 9 HG SER 9 7.883 4.468 0.942 65 H ILE 10 HN ILE 10 10.981 7.385 0.937 66 HA ILE 10 HA ILE 10 13.738 6.848 0.505 67 HB ILE 10 HB ILE 10 12.425 8.226 -1.041 68 HG12 ILE 10 HG12 ILE 10 14.124 10.027 -1.365 69 HG13 ILE 10 HG11 ILE 10 14.815 9.604 0.198 70 HG21 ILE 10 HG21 ILE 10 11.412 9.499 1.092 71 HG22 ILE 10 HG22 ILE 10 11.399 10.165 -0.539 72 HG23 ILE 10 HG23 ILE 10 12.647 10.658 0.604 73 HD11 ILE 10 HD11 ILE 10 15.584 7.540 -0.574 74 HD12 ILE 10 HD12 ILE 10 15.925 8.663 -1.890 75 HD13 ILE 10 HD13 ILE 10 14.537 7.582 -1.993 76 H ARG 11 HN ARG 11 12.058 8.942 2.843 77 HA ARG 11 HA ARG 11 14.399 10.155 3.880 78 HB2 ARG 11 HB2 ARG 11 11.562 9.937 4.750 79 HB3 ARG 11 HB1 ARG 11 12.747 10.411 5.954 80 HG2 ARG 11 HG2 ARG 11 11.567 12.292 4.799 81 HG3 ARG 11 HG1 ARG 11 13.327 12.366 4.756 82 HD2 ARG 11 HD2 ARG 11 11.903 11.061 2.492 83 HD3 ARG 11 HD1 ARG 11 11.866 12.818 2.606 84 HE ARG 11 HE ARG 11 14.067 11.208 1.799 85 HH11 ARG 11 HH11 ARG 11 13.260 14.191 3.458 86 HH12 ARG 11 HH12 ARG 11 14.785 14.935 3.118 87 HH21 ARG 11 HH21 ARG 11 16.074 12.200 1.349 88 HH22 ARG 11 HH22 ARG 11 16.382 13.807 1.919 89 H ASP 12 HN ASP 12 12.436 7.435 5.137 90 HA ASP 12 HA ASP 12 14.353 6.952 7.251 91 HB2 ASP 12 HB2 ASP 12 12.025 5.181 6.513 92 HB3 ASP 12 HB1 ASP 12 12.829 5.321 8.072 93 H VAL 13 HN VAL 13 15.361 6.619 4.518 94 HA VAL 13 HA VAL 13 16.589 4.028 4.874 95 HB VAL 13 HB VAL 13 14.982 4.555 2.363 96 HG11 VAL 13 HG11 VAL 13 15.725 2.204 1.792 97 HG12 VAL 13 HG12 VAL 13 16.923 2.370 3.075 98 HG13 VAL 13 HG13 VAL 13 16.962 3.457 1.688 99 HG21 VAL 13 HG21 VAL 13 13.503 3.826 4.083 100 HG22 VAL 13 HG22 VAL 13 14.628 2.571 4.603 101 HG23 VAL 13 HG23 VAL 13 13.815 2.437 3.044 102 HN1 NH2 14 HN1 NH2 14 16.127 6.293 2.150 103 HN2 NH2 14 HN2 NH2 14 17.807 6.633 1.932