*HEADER NEUROPEPTIDE INHIBITOR 12-AUG-09 SMS20090 *TITLE SOLUTION STRUCTURE OF KAAAD, SINGLE ALPHA HELIX TURN *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SINGLE TURN HELIX; *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 ALPHA HELIX TURN, NEUROPEPTIDE INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR H.N.HOANG ! Dihedral torsion constraints for Ac-KAAAD-NH2 ! phi angles !! Lys2 J=3.6 assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name C ) 1 -65.0 25.0 2 !! Ala3 J=3.7 assign (resid 3 and name C ) (resid 4 and name N ) (resid 4 and name CA) (resid 4 and name C ) 1 -65.0 25.0 2 !! Ala4 J=5.2 assign (resid 4 and name C ) (resid 5 and name N ) (resid 5 and name CA) (resid 5 and name C ) 1 -65.0 30.0 2 !! Ala5 J=4.6 assign (resid 5 and name C ) (resid 6 and name N ) (resid 6 and name CA) (resid 6 and name C ) 1 -65.0 30.0 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 HA3 ACE 1 -17.804 -31.377 47.653 2 H2 ACE 1 HA1 ACE 1 -19.173 -31.334 46.549 3 H3 ACE 1 HA2 ACE 1 -19.450 -31.369 48.292 4 H LYS 2 HN LYS 2 -18.047 -29.593 49.403 5 HA LYS 2 HA LYS 2 -19.260 -27.178 48.604 6 HB2 LYS 2 HB2 LYS 2 -18.666 -27.519 50.916 7 HB3 LYS 2 HB1 LYS 2 -16.967 -27.701 50.501 8 HG2 LYS 2 HG2 LYS 2 -17.378 -25.522 51.466 9 HG3 LYS 2 HG1 LYS 2 -16.897 -25.363 49.777 10 HD2 LYS 2 HD2 LYS 2 -19.424 -25.318 49.281 11 HD3 LYS 2 HD1 LYS 2 -19.611 -24.999 51.006 12 HE2 LYS 2 HE2 LYS 2 -19.581 -22.903 49.838 13 HE3 LYS 2 HE1 LYS 2 -18.082 -23.057 50.754 14 HZ1 LYS 2 HZ1 LYS 2 -17.054 -23.762 48.581 15 H ALA 3 HN ALA 3 -15.939 -28.374 48.218 16 HA ALA 3 HA ALA 3 -14.767 -26.105 47.125 17 HB1 ALA 3 HB1 ALA 3 -13.109 -27.616 46.138 18 HB2 ALA 3 HB2 ALA 3 -14.162 -28.988 46.480 19 HB3 ALA 3 HB3 ALA 3 -13.477 -28.051 47.807 20 H ALA 4 HN ALA 4 -16.523 -28.716 45.486 21 HA ALA 4 HA ALA 4 -16.145 -27.705 42.860 22 HB1 ALA 4 HB1 ALA 4 -16.667 -30.048 43.264 23 HB2 ALA 4 HB2 ALA 4 -17.868 -29.313 42.202 24 HB3 ALA 4 HB3 ALA 4 -18.248 -29.598 43.901 25 H ALA 5 HN ALA 5 -18.736 -27.360 45.243 26 HA ALA 5 HA ALA 5 -20.608 -26.051 43.623 27 HB1 ALA 5 HB1 ALA 5 -21.204 -26.999 45.774 28 HB2 ALA 5 HB2 ALA 5 -21.630 -25.289 45.718 29 HB3 ALA 5 HB3 ALA 5 -20.194 -25.811 46.598 30 H ASP 6 HN ASP 6 -18.246 -24.627 45.894 31 HA ASP 6 HA ASP 6 -18.847 -21.949 45.093 32 HB2 ASP 6 HB2 ASP 6 -16.500 -23.034 46.666 33 HB3 ASP 6 HB1 ASP 6 -16.880 -21.326 46.470 34 HN1 NH2 7 HN1 NH2 7 -15.946 -23.971 44.624 35 HN2 NH2 7 HN2 NH2 7 -15.417 -23.169 43.189 Start of MODEL 2 1 H1 ACE 1 HA3 ACE 1 -19.452 -31.371 48.285 2 H2 ACE 1 HA1 ACE 1 -17.807 -31.376 47.663 3 H3 ACE 1 HA2 ACE 1 -19.170 -31.331 46.542 4 H LYS 2 HN LYS 2 -18.048 -29.593 49.402 5 HA LYS 2 HA LYS 2 -19.260 -27.177 48.604 6 HB2 LYS 2 HB2 LYS 2 -18.667 -27.519 50.915 7 HB3 LYS 2 HB1 LYS 2 -16.968 -27.701 50.501 8 HG2 LYS 2 HG2 LYS 2 -17.378 -25.522 51.466 9 HG3 LYS 2 HG1 LYS 2 -16.896 -25.364 49.777 10 HD2 LYS 2 HD2 LYS 2 -19.424 -25.318 49.281 11 HD3 LYS 2 HD1 LYS 2 -19.611 -24.998 51.005 12 HE2 LYS 2 HE2 LYS 2 -19.580 -22.902 49.838 13 HE3 LYS 2 HE1 LYS 2 -18.081 -23.057 50.754 14 HZ1 LYS 2 HZ1 LYS 2 -17.054 -23.763 48.580 15 H ALA 3 HN ALA 3 -15.939 -28.373 48.218 16 HA ALA 3 HA ALA 3 -14.767 -26.105 47.125 17 HB1 ALA 3 HB1 ALA 3 -14.162 -28.988 46.480 18 HB2 ALA 3 HB2 ALA 3 -13.477 -28.050 47.807 19 HB3 ALA 3 HB3 ALA 3 -13.109 -27.615 46.139 20 H ALA 4 HN ALA 4 -16.522 -28.716 45.486 21 HA ALA 4 HA ALA 4 -16.145 -27.705 42.860 22 HB1 ALA 4 HB1 ALA 4 -17.870 -29.313 42.203 23 HB2 ALA 4 HB2 ALA 4 -18.247 -29.598 43.902 24 HB3 ALA 4 HB3 ALA 4 -16.666 -30.048 43.262 25 H ALA 5 HN ALA 5 -18.736 -27.359 45.243 26 HA ALA 5 HA ALA 5 -20.608 -26.051 43.623 27 HB1 ALA 5 HB1 ALA 5 -21.629 -25.289 45.719 28 HB2 ALA 5 HB2 ALA 5 -20.193 -25.811 46.599 29 HB3 ALA 5 HB3 ALA 5 -21.203 -26.999 45.774 30 H ASP 6 HN ASP 6 -18.245 -24.627 45.894 31 HA ASP 6 HA ASP 6 -18.847 -21.948 45.093 32 HB2 ASP 6 HB2 ASP 6 -16.499 -23.035 46.666 33 HB3 ASP 6 HB1 ASP 6 -16.878 -21.326 46.469 34 HN1 NH2 7 HN1 NH2 7 -15.946 -23.969 44.624 35 HN2 NH2 7 HN2 NH2 7 -15.417 -23.168 43.188 Start of MODEL 3 1 H1 ACE 1 HA3 ACE 1 -20.071 -30.603 46.416 2 H2 ACE 1 HA1 ACE 1 -20.120 -30.783 48.164 3 H3 ACE 1 HA2 ACE 1 -18.601 -31.019 47.298 4 H LYS 2 HN LYS 2 -18.334 -29.420 49.246 5 HA LYS 2 HA LYS 2 -19.096 -26.743 48.779 6 HB2 LYS 2 HB2 LYS 2 -18.421 -27.482 50.983 7 HB3 LYS 2 HB1 LYS 2 -16.826 -27.916 50.392 8 HG2 LYS 2 HG2 LYS 2 -16.475 -25.923 51.514 9 HG3 LYS 2 HG1 LYS 2 -16.567 -25.429 49.827 10 HD2 LYS 2 HD2 LYS 2 -18.906 -25.322 51.729 11 HD3 LYS 2 HD1 LYS 2 -17.812 -23.969 51.459 12 HE2 LYS 2 HE2 LYS 2 -19.610 -25.293 49.434 13 HE3 LYS 2 HE1 LYS 2 -19.779 -23.676 50.110 14 HZ1 LYS 2 HZ1 LYS 2 -17.367 -24.313 48.582 15 H ALA 3 HN ALA 3 -15.975 -28.378 48.227 16 HA ALA 3 HA ALA 3 -14.631 -26.237 47.056 17 HB1 ALA 3 HB1 ALA 3 -14.261 -29.184 46.541 18 HB2 ALA 3 HB2 ALA 3 -13.478 -28.232 47.803 19 HB3 ALA 3 HB3 ALA 3 -13.113 -27.917 46.106 20 H ALA 4 HN ALA 4 -16.625 -28.738 45.515 21 HA ALA 4 HA ALA 4 -16.133 -27.843 42.858 22 HB1 ALA 4 HB1 ALA 4 -18.346 -29.590 43.915 23 HB2 ALA 4 HB2 ALA 4 -16.778 -30.138 43.321 24 HB3 ALA 4 HB3 ALA 4 -17.923 -29.377 42.216 25 H ALA 5 HN ALA 5 -18.878 -27.400 45.072 26 HA ALA 5 HA ALA 5 -20.499 -25.953 43.283 27 HB1 ALA 5 HB1 ALA 5 -21.403 -27.016 45.269 28 HB2 ALA 5 HB2 ALA 5 -21.791 -25.296 45.254 29 HB3 ALA 5 HB3 ALA 5 -20.502 -25.901 46.295 30 H ASP 6 HN ASP 6 -18.492 -24.726 45.971 31 HA ASP 6 HA ASP 6 -18.927 -21.994 45.273 32 HB2 ASP 6 HB2 ASP 6 -16.704 -23.103 46.999 33 HB3 ASP 6 HB1 ASP 6 -17.335 -21.459 47.005 34 HN1 NH2 7 HN1 NH2 7 -16.044 -24.075 45.018 35 HN2 NH2 7 HN2 NH2 7 -15.300 -23.174 43.745 Start of MODEL 4 1 H1 ACE 1 HA3 ACE 1 -18.775 -31.051 47.904 2 H2 ACE 1 HA1 ACE 1 -19.460 -30.751 46.313 3 H3 ACE 1 HA2 ACE 1 -20.488 -30.655 47.745 4 H LYS 2 HN LYS 2 -18.364 -29.401 49.278 5 HA LYS 2 HA LYS 2 -19.102 -26.733 48.753 6 HB2 LYS 2 HB2 LYS 2 -18.458 -27.428 50.976 7 HB3 LYS 2 HB1 LYS 2 -16.863 -27.897 50.416 8 HG2 LYS 2 HG2 LYS 2 -16.482 -25.890 51.492 9 HG3 LYS 2 HG1 LYS 2 -16.575 -25.418 49.800 10 HD2 LYS 2 HD2 LYS 2 -18.904 -25.262 51.711 11 HD3 LYS 2 HD1 LYS 2 -17.801 -23.921 51.409 12 HE2 LYS 2 HE2 LYS 2 -19.610 -25.273 49.410 13 HE3 LYS 2 HE1 LYS 2 -19.783 -23.650 50.068 14 HZ1 LYS 2 HZ1 LYS 2 -17.386 -24.321 48.523 15 H ALA 3 HN ALA 3 -15.992 -28.400 48.233 16 HA ALA 3 HA ALA 3 -14.603 -26.286 47.081 17 HB1 ALA 3 HB1 ALA 3 -13.457 -28.269 47.793 18 HB2 ALA 3 HB2 ALA 3 -13.150 -28.024 46.074 19 HB3 ALA 3 HB3 ALA 3 -14.312 -29.245 46.597 20 H ALA 4 HN ALA 4 -16.629 -28.735 45.496 21 HA ALA 4 HA ALA 4 -16.117 -27.781 42.857 22 HB1 ALA 4 HB1 ALA 4 -18.513 -29.223 42.805 23 HB2 ALA 4 HB2 ALA 4 -17.524 -29.972 44.059 24 HB3 ALA 4 HB3 ALA 4 -16.894 -29.807 42.419 25 H ALA 5 HN ALA 5 -18.871 -27.415 45.072 26 HA ALA 5 HA ALA 5 -20.529 -25.977 43.326 27 HB1 ALA 5 HB1 ALA 5 -21.788 -25.330 45.316 28 HB2 ALA 5 HB2 ALA 5 -20.465 -25.893 46.337 29 HB3 ALA 5 HB3 ALA 5 -21.365 -27.042 45.347 30 H ASP 6 HN ASP 6 -18.470 -24.719 45.960 31 HA ASP 6 HA ASP 6 -18.937 -21.994 45.248 32 HB2 ASP 6 HB2 ASP 6 -16.698 -23.085 46.966 33 HB3 ASP 6 HB1 ASP 6 -17.324 -21.439 46.958 34 HN1 NH2 7 HN1 NH2 7 -16.087 -24.107 44.926 35 HN2 NH2 7 HN2 NH2 7 -15.342 -23.192 43.664 Start of MODEL 5 1 H1 ACE 1 HA3 ACE 1 -19.690 -30.857 46.952 2 H2 ACE 1 HA1 ACE 1 -19.981 -30.572 48.663 3 H3 ACE 1 HA2 ACE 1 -18.351 -30.949 48.100 4 H LYS 2 HN LYS 2 -18.413 -28.874 49.572 5 HA LYS 2 HA LYS 2 -19.138 -26.469 48.299 6 HB2 LYS 2 HB2 LYS 2 -17.285 -27.136 50.557 7 HB3 LYS 2 HB1 LYS 2 -17.372 -25.496 49.942 8 HG2 LYS 2 HG2 LYS 2 -19.641 -27.103 51.090 9 HG3 LYS 2 HG1 LYS 2 -18.812 -25.752 51.860 10 HD2 LYS 2 HD2 LYS 2 -20.326 -25.527 49.259 11 HD3 LYS 2 HD1 LYS 2 -21.039 -25.198 50.835 12 HE2 LYS 2 HE2 LYS 2 -20.420 -23.093 50.065 13 HE3 LYS 2 HE1 LYS 2 -19.103 -23.540 51.144 14 HZ1 LYS 2 HZ1 LYS 2 -17.780 -24.039 49.158 15 H ALA 3 HN ALA 3 -16.148 -28.347 48.212 16 HA ALA 3 HA ALA 3 -14.444 -26.487 47.056 17 HB1 ALA 3 HB1 ALA 3 -13.657 -28.640 47.848 18 HB2 ALA 3 HB2 ALA 3 -13.193 -28.407 46.163 19 HB3 ALA 3 HB3 ALA 3 -14.548 -29.460 46.567 20 H ALA 4 HN ALA 4 -16.661 -28.751 45.441 21 HA ALA 4 HA ALA 4 -16.059 -27.715 42.824 22 HB1 ALA 4 HB1 ALA 4 -17.776 -29.270 42.039 23 HB2 ALA 4 HB2 ALA 4 -18.219 -29.621 43.710 24 HB3 ALA 4 HB3 ALA 4 -16.621 -30.064 43.109 25 H ALA 5 HN ALA 5 -18.824 -27.532 45.044 26 HA ALA 5 HA ALA 5 -20.528 -26.047 43.381 27 HB1 ALA 5 HB1 ALA 5 -21.354 -27.199 45.344 28 HB2 ALA 5 HB2 ALA 5 -21.753 -25.484 45.438 29 HB3 ALA 5 HB3 ALA 5 -20.420 -26.133 46.392 30 H ASP 6 HN ASP 6 -18.558 -24.855 46.113 31 HA ASP 6 HA ASP 6 -18.987 -22.115 45.425 32 HB2 ASP 6 HB2 ASP 6 -16.973 -23.371 47.303 33 HB3 ASP 6 HB1 ASP 6 -17.262 -21.643 47.156 34 HN1 NH2 7 HN1 NH2 7 -16.215 -24.318 45.096 35 HN2 NH2 7 HN2 NH2 7 -15.374 -23.359 43.930 Start of MODEL 6 1 H1 ACE 1 HA3 ACE 1 -18.377 -30.934 48.198 2 H2 ACE 1 HA1 ACE 1 -19.588 -30.880 46.924 3 H3 ACE 1 HA2 ACE 1 -20.056 -30.565 48.596 4 H LYS 2 HN LYS 2 -18.412 -28.875 49.573 5 HA LYS 2 HA LYS 2 -19.138 -26.469 48.299 6 HB2 LYS 2 HB2 LYS 2 -17.285 -27.136 50.557 7 HB3 LYS 2 HB1 LYS 2 -17.372 -25.497 49.942 8 HG2 LYS 2 HG2 LYS 2 -19.642 -27.104 51.090 9 HG3 LYS 2 HG1 LYS 2 -18.812 -25.752 51.859 10 HD2 LYS 2 HD2 LYS 2 -20.326 -25.527 49.259 11 HD3 LYS 2 HD1 LYS 2 -21.039 -25.198 50.835 12 HE2 LYS 2 HE2 LYS 2 -20.420 -23.091 50.065 13 HE3 LYS 2 HE1 LYS 2 -19.104 -23.539 51.144 14 HZ1 LYS 2 HZ1 LYS 2 -17.780 -24.039 49.157 15 H ALA 3 HN ALA 3 -16.148 -28.347 48.213 16 HA ALA 3 HA ALA 3 -14.444 -26.486 47.057 17 HB1 ALA 3 HB1 ALA 3 -14.543 -29.458 46.550 18 HB2 ALA 3 HB2 ALA 3 -13.671 -28.650 47.852 19 HB3 ALA 3 HB3 ALA 3 -13.185 -28.397 46.176 20 H ALA 4 HN ALA 4 -16.661 -28.751 45.441 21 HA ALA 4 HA ALA 4 -16.059 -27.715 42.824 22 HB1 ALA 4 HB1 ALA 4 -18.224 -29.617 43.707 23 HB2 ALA 4 HB2 ALA 4 -16.623 -30.065 43.116 24 HB3 ALA 4 HB3 ALA 4 -17.770 -29.272 42.038 25 H ALA 5 HN ALA 5 -18.824 -27.532 45.045 26 HA ALA 5 HA ALA 5 -20.529 -26.047 43.383 27 HB1 ALA 5 HB1 ALA 5 -21.753 -25.484 45.439 28 HB2 ALA 5 HB2 ALA 5 -20.419 -26.133 46.393 29 HB3 ALA 5 HB3 ALA 5 -21.355 -27.199 45.345 30 H ASP 6 HN ASP 6 -18.557 -24.855 46.113 31 HA ASP 6 HA ASP 6 -18.987 -22.116 45.425 32 HB2 ASP 6 HB2 ASP 6 -16.972 -23.371 47.302 33 HB3 ASP 6 HB1 ASP 6 -17.261 -21.642 47.156 34 HN1 NH2 7 HN1 NH2 7 -16.213 -24.318 45.098 35 HN2 NH2 7 HN2 NH2 7 -15.374 -23.359 43.931 Start of MODEL 7 1 H1 ACE 1 HA3 ACE 1 -20.002 -30.572 48.643 2 H2 ACE 1 HA1 ACE 1 -18.361 -30.945 48.133 3 H3 ACE 1 HA2 ACE 1 -19.656 -30.864 46.938 4 H LYS 2 HN LYS 2 -18.411 -28.875 49.572 5 HA LYS 2 HA LYS 2 -19.138 -26.470 48.300 6 HB2 LYS 2 HB2 LYS 2 -17.285 -27.137 50.557 7 HB3 LYS 2 HB1 LYS 2 -17.371 -25.498 49.942 8 HG2 LYS 2 HG2 LYS 2 -19.642 -27.104 51.090 9 HG3 LYS 2 HG1 LYS 2 -18.812 -25.753 51.860 10 HD2 LYS 2 HD2 LYS 2 -20.326 -25.528 49.258 11 HD3 LYS 2 HD1 LYS 2 -21.039 -25.199 50.834 12 HE2 LYS 2 HE2 LYS 2 -20.420 -23.093 50.065 13 HE3 LYS 2 HE1 LYS 2 -19.104 -23.541 51.144 14 HZ1 LYS 2 HZ1 LYS 2 -17.779 -24.040 49.157 15 H ALA 3 HN ALA 3 -16.147 -28.346 48.213 16 HA ALA 3 HA ALA 3 -14.445 -26.485 47.057 17 HB1 ALA 3 HB1 ALA 3 -13.662 -28.643 47.851 18 HB2 ALA 3 HB2 ALA 3 -13.189 -28.401 46.169 19 HB3 ALA 3 HB3 ALA 3 -14.545 -29.458 46.560 20 H ALA 4 HN ALA 4 -16.661 -28.750 45.442 21 HA ALA 4 HA ALA 4 -16.060 -27.716 42.825 22 HB1 ALA 4 HB1 ALA 4 -18.219 -29.620 43.713 23 HB2 ALA 4 HB2 ALA 4 -16.622 -30.065 43.111 24 HB3 ALA 4 HB3 ALA 4 -17.778 -29.270 42.041 25 H ALA 5 HN ALA 5 -18.825 -27.532 45.045 26 HA ALA 5 HA ALA 5 -20.528 -26.046 43.382 27 HB1 ALA 5 HB1 ALA 5 -21.752 -25.481 45.440 28 HB2 ALA 5 HB2 ALA 5 -20.420 -26.135 46.393 29 HB3 ALA 5 HB3 ALA 5 -21.357 -27.197 45.343 30 H ASP 6 HN ASP 6 -18.557 -24.854 46.113 31 HA ASP 6 HA ASP 6 -18.988 -22.115 45.426 32 HB2 ASP 6 HB2 ASP 6 -16.972 -23.372 47.303 33 HB3 ASP 6 HB1 ASP 6 -17.261 -21.643 47.157 34 HN1 NH2 7 HN1 NH2 7 -16.213 -24.317 45.097 35 HN2 NH2 7 HN2 NH2 7 -15.374 -23.358 43.931 Start of MODEL 8 1 H1 ACE 1 HA3 ACE 1 -20.088 -31.061 48.118 2 H2 ACE 1 HA1 ACE 1 -18.353 -31.222 48.362 3 H3 ACE 1 HA2 ACE 1 -19.006 -31.149 46.726 4 H LYS 2 HN LYS 2 -18.081 -29.441 49.532 5 HA LYS 2 HA LYS 2 -19.150 -26.925 48.808 6 HB2 LYS 2 HB2 LYS 2 -18.449 -27.338 51.079 7 HB3 LYS 2 HB1 LYS 2 -16.802 -27.667 50.558 8 HG2 LYS 2 HG2 LYS 2 -16.864 -25.491 51.524 9 HG3 LYS 2 HG1 LYS 2 -16.635 -25.314 49.784 10 HD2 LYS 2 HD2 LYS 2 -19.169 -25.021 49.653 11 HD3 LYS 2 HD1 LYS 2 -19.119 -24.825 51.407 12 HE2 LYS 2 HE2 LYS 2 -19.057 -22.652 50.391 13 HE3 LYS 2 HE1 LYS 2 -17.477 -22.990 51.098 14 HZ1 LYS 2 HZ1 LYS 2 -16.568 -23.159 48.959 15 H ALA 3 HN ALA 3 -16.007 -28.438 48.206 16 HA ALA 3 HA ALA 3 -14.676 -26.265 47.088 17 HB1 ALA 3 HB1 ALA 3 -14.271 -29.138 46.294 18 HB2 ALA 3 HB2 ALA 3 -13.665 -28.436 47.794 19 HB3 ALA 3 HB3 ALA 3 -13.092 -27.829 46.241 20 H ALA 4 HN ALA 4 -16.550 -28.796 45.420 21 HA ALA 4 HA ALA 4 -16.104 -27.759 42.824 22 HB1 ALA 4 HB1 ALA 4 -18.007 -29.256 42.173 23 HB2 ALA 4 HB2 ALA 4 -18.174 -29.664 43.881 24 HB3 ALA 4 HB3 ALA 4 -16.682 -30.049 43.026 25 H ALA 5 HN ALA 5 -18.855 -27.418 45.054 26 HA ALA 5 HA ALA 5 -20.518 -25.967 43.328 27 HB1 ALA 5 HB1 ALA 5 -21.279 -27.023 45.424 28 HB2 ALA 5 HB2 ALA 5 -21.792 -25.341 45.271 29 HB3 ALA 5 HB3 ALA 5 -20.446 -25.759 46.330 30 H ASP 6 HN ASP 6 -18.511 -24.649 45.998 31 HA ASP 6 HA ASP 6 -18.944 -21.956 45.325 32 HB2 ASP 6 HB2 ASP 6 -16.525 -23.133 46.716 33 HB3 ASP 6 HB1 ASP 6 -16.960 -21.432 46.690 34 HN1 NH2 7 HN1 NH2 7 -16.056 -23.944 44.675 35 HN2 NH2 7 HN2 NH2 7 -15.564 -23.070 43.269 Start of MODEL 9 1 H1 ACE 1 HA3 ACE 1 -18.635 -31.613 46.636 2 H2 ACE 1 HA1 ACE 1 -18.961 -31.640 48.364 3 H3 ACE 1 HA2 ACE 1 -17.304 -31.456 47.784 4 H LYS 2 HN LYS 2 -17.829 -29.673 49.472 5 HA LYS 2 HA LYS 2 -19.307 -27.447 48.604 6 HB2 LYS 2 HB2 LYS 2 -18.195 -28.013 50.928 7 HB3 LYS 2 HB1 LYS 2 -16.844 -27.101 50.277 8 HG2 LYS 2 HG2 LYS 2 -19.648 -26.118 50.761 9 HG3 LYS 2 HG1 LYS 2 -18.180 -25.636 51.609 10 HD2 LYS 2 HD2 LYS 2 -18.754 -25.137 48.689 11 HD3 LYS 2 HD1 LYS 2 -18.928 -23.951 49.979 12 HE2 LYS 2 HE2 LYS 2 -16.668 -23.694 50.240 13 HE3 LYS 2 HE1 LYS 2 -16.307 -25.327 49.682 14 HZ1 LYS 2 HZ1 LYS 2 -15.868 -24.347 47.683 15 H ALA 3 HN ALA 3 -15.839 -28.187 48.317 16 HA ALA 3 HA ALA 3 -14.892 -25.912 47.115 17 HB1 ALA 3 HB1 ALA 3 -13.156 -27.312 46.089 18 HB2 ALA 3 HB2 ALA 3 -14.098 -28.751 46.481 19 HB3 ALA 3 HB3 ALA 3 -13.444 -27.745 47.774 20 H ALA 4 HN ALA 4 -16.441 -28.673 45.499 21 HA ALA 4 HA ALA 4 -16.189 -27.706 42.864 22 HB1 ALA 4 HB1 ALA 4 -18.272 -29.572 43.994 23 HB2 ALA 4 HB2 ALA 4 -16.695 -30.043 43.362 24 HB3 ALA 4 HB3 ALA 4 -17.904 -29.347 42.284 25 H ALA 5 HN ALA 5 -18.746 -27.340 45.279 26 HA ALA 5 HA ALA 5 -20.632 -26.033 43.659 27 HB1 ALA 5 HB1 ALA 5 -21.102 -27.037 45.882 28 HB2 ALA 5 HB2 ALA 5 -21.737 -25.402 45.692 29 HB3 ALA 5 HB3 ALA 5 -20.267 -25.673 46.628 30 H ASP 6 HN ASP 6 -18.056 -24.719 45.732 31 HA ASP 6 HA ASP 6 -18.694 -21.997 45.371 32 HB2 ASP 6 HB2 ASP 6 -15.965 -23.183 45.930 33 HB3 ASP 6 HB1 ASP 6 -16.457 -21.518 46.217 34 HN1 NH2 7 HN1 NH2 7 -16.248 -24.007 43.737 35 HN2 NH2 7 HN2 NH2 7 -16.109 -23.001 42.340 Start of MODEL 10 1 H1 ACE 1 HA3 ACE 1 -19.820 -31.054 46.673 2 H2 ACE 1 HA1 ACE 1 -19.147 -31.306 48.275 3 H3 ACE 1 HA2 ACE 1 -18.070 -31.153 46.883 4 H LYS 2 HN LYS 2 -17.885 -29.657 49.209 5 HA LYS 2 HA LYS 2 -19.150 -27.152 48.897 6 HB2 LYS 2 HB2 LYS 2 -18.238 -27.769 51.044 7 HB3 LYS 2 HB1 LYS 2 -16.623 -27.915 50.362 8 HG2 LYS 2 HG2 LYS 2 -16.886 -25.855 51.642 9 HG3 LYS 2 HG1 LYS 2 -16.557 -25.527 49.940 10 HD2 LYS 2 HD2 LYS 2 -19.123 -25.366 49.701 11 HD3 LYS 2 HD1 LYS 2 -19.125 -25.223 51.462 12 HE2 LYS 2 HE2 LYS 2 -19.124 -23.021 50.474 13 HE3 LYS 2 HE1 LYS 2 -17.580 -23.310 51.275 14 HZ1 LYS 2 HZ1 LYS 2 -16.522 -23.323 49.211 15 H ALA 3 HN ALA 3 -15.815 -28.164 48.144 16 HA ALA 3 HA ALA 3 -15.033 -25.752 46.916 17 HB1 ALA 3 HB1 ALA 3 -13.382 -27.512 45.741 18 HB2 ALA 3 HB2 ALA 3 -13.968 -28.504 47.078 19 HB3 ALA 3 HB3 ALA 3 -13.182 -26.960 47.404 20 H ALA 4 HN ALA 4 -16.537 -28.672 45.635 21 HA ALA 4 HA ALA 4 -16.272 -28.187 42.898 22 HB1 ALA 4 HB1 ALA 4 -17.737 -29.928 42.579 23 HB2 ALA 4 HB2 ALA 4 -18.746 -29.471 43.950 24 HB3 ALA 4 HB3 ALA 4 -17.190 -30.251 44.224 25 H ALA 5 HN ALA 5 -18.838 -27.212 45.143 26 HA ALA 5 HA ALA 5 -20.348 -25.842 43.116 27 HB1 ALA 5 HB1 ALA 5 -21.240 -26.975 45.239 28 HB2 ALA 5 HB2 ALA 5 -21.944 -25.430 44.762 29 HB3 ALA 5 HB3 ALA 5 -20.756 -25.495 46.064 30 H ASP 6 HN ASP 6 -18.425 -24.790 45.939 31 HA ASP 6 HA ASP 6 -18.758 -22.035 45.526 32 HB2 ASP 6 HB2 ASP 6 -16.424 -23.449 46.842 33 HB3 ASP 6 HB1 ASP 6 -16.784 -21.733 46.974 34 HN1 NH2 7 HN1 NH2 7 -16.044 -24.137 44.583 35 HN2 NH2 7 HN2 NH2 7 -15.462 -23.103 43.326 Start of MODEL 11 1 H1 ACE 1 HA3 ACE 1 -19.227 -31.397 46.786 2 H2 ACE 1 HA1 ACE 1 -19.549 -31.244 48.508 3 H3 ACE 1 HA2 ACE 1 -17.885 -31.356 47.932 4 H LYS 2 HN LYS 2 -18.178 -29.392 49.491 5 HA LYS 2 HA LYS 2 -19.269 -27.047 48.361 6 HB2 LYS 2 HB2 LYS 2 -18.809 -27.242 50.753 7 HB3 LYS 2 HB1 LYS 2 -17.085 -27.355 50.431 8 HG2 LYS 2 HG2 LYS 2 -18.657 -24.956 49.567 9 HG3 LYS 2 HG1 LYS 2 -18.057 -25.110 51.219 10 HD2 LYS 2 HD2 LYS 2 -15.783 -25.279 50.422 11 HD3 LYS 2 HD1 LYS 2 -16.331 -25.280 48.748 12 HE2 LYS 2 HE2 LYS 2 -16.741 -23.018 50.691 13 HE3 LYS 2 HE1 LYS 2 -15.452 -23.093 49.492 14 HZ1 LYS 2 HZ1 LYS 2 -18.298 -22.663 48.979 15 H ALA 3 HN ALA 3 -15.990 -28.403 48.291 16 HA ALA 3 HA ALA 3 -14.581 -26.345 47.133 17 HB1 ALA 3 HB1 ALA 3 -13.524 -28.407 47.867 18 HB2 ALA 3 HB2 ALA 3 -13.087 -28.053 46.195 19 HB3 ALA 3 HB3 ALA 3 -14.293 -29.291 46.548 20 H ALA 4 HN ALA 4 -16.602 -28.760 45.510 21 HA ALA 4 HA ALA 4 -16.100 -27.717 42.883 22 HB1 ALA 4 HB1 ALA 4 -18.219 -29.644 43.829 23 HB2 ALA 4 HB2 ALA 4 -16.625 -30.077 43.210 24 HB3 ALA 4 HB3 ALA 4 -17.805 -29.308 42.149 25 H ALA 5 HN ALA 5 -18.635 -27.374 45.311 26 HA ALA 5 HA ALA 5 -20.583 -26.105 43.772 27 HB1 ALA 5 HB1 ALA 5 -21.441 -25.223 45.919 28 HB2 ALA 5 HB2 ALA 5 -19.979 -25.817 46.708 29 HB3 ALA 5 HB3 ALA 5 -21.100 -26.953 45.956 30 H ASP 6 HN ASP 6 -18.469 -24.401 46.117 31 HA ASP 6 HA ASP 6 -18.906 -21.941 44.642 32 HB2 ASP 6 HB2 ASP 6 -17.812 -20.793 46.464 33 HB3 ASP 6 HB1 ASP 6 -18.999 -21.914 47.111 34 HN1 NH2 7 HN1 NH2 7 -16.396 -24.306 45.013 35 HN2 NH2 7 HN2 NH2 7 -15.224 -23.510 44.026 Start of MODEL 12 1 H1 ACE 1 HA3 ACE 1 -19.265 -31.394 46.800 2 H2 ACE 1 HA1 ACE 1 -19.519 -31.243 48.533 3 H3 ACE 1 HA2 ACE 1 -17.879 -31.359 47.891 4 H LYS 2 HN LYS 2 -18.177 -29.392 49.491 5 HA LYS 2 HA LYS 2 -19.268 -27.047 48.361 6 HB2 LYS 2 HB2 LYS 2 -18.808 -27.243 50.753 7 HB3 LYS 2 HB1 LYS 2 -17.085 -27.355 50.431 8 HG2 LYS 2 HG2 LYS 2 -18.657 -24.956 49.567 9 HG3 LYS 2 HG1 LYS 2 -18.056 -25.110 51.219 10 HD2 LYS 2 HD2 LYS 2 -15.782 -25.278 50.421 11 HD3 LYS 2 HD1 LYS 2 -16.330 -25.281 48.748 12 HE2 LYS 2 HE2 LYS 2 -16.741 -23.019 50.691 13 HE3 LYS 2 HE1 LYS 2 -15.452 -23.093 49.492 14 HZ1 LYS 2 HZ1 LYS 2 -18.297 -22.663 48.979 15 H ALA 3 HN ALA 3 -15.990 -28.403 48.290 16 HA ALA 3 HA ALA 3 -14.581 -26.345 47.133 17 HB1 ALA 3 HB1 ALA 3 -14.293 -29.291 46.546 18 HB2 ALA 3 HB2 ALA 3 -13.526 -28.409 47.867 19 HB3 ALA 3 HB3 ALA 3 -13.086 -28.052 46.197 20 H ALA 4 HN ALA 4 -16.602 -28.760 45.510 21 HA ALA 4 HA ALA 4 -16.100 -27.717 42.883 22 HB1 ALA 4 HB1 ALA 4 -16.624 -30.077 43.208 23 HB2 ALA 4 HB2 ALA 4 -17.808 -29.307 42.150 24 HB3 ALA 4 HB3 ALA 4 -18.216 -29.646 43.832 25 H ALA 5 HN ALA 5 -18.635 -27.374 45.311 26 HA ALA 5 HA ALA 5 -20.583 -26.105 43.772 27 HB1 ALA 5 HB1 ALA 5 -19.979 -25.819 46.708 28 HB2 ALA 5 HB2 ALA 5 -21.102 -26.952 45.956 29 HB3 ALA 5 HB3 ALA 5 -21.440 -25.222 45.921 30 H ASP 6 HN ASP 6 -18.469 -24.401 46.118 31 HA ASP 6 HA ASP 6 -18.906 -21.941 44.642 32 HB2 ASP 6 HB2 ASP 6 -17.811 -20.792 46.465 33 HB3 ASP 6 HB1 ASP 6 -18.999 -21.913 47.111 34 HN1 NH2 7 HN1 NH2 7 -16.396 -24.306 45.013 35 HN2 NH2 7 HN2 NH2 7 -15.225 -23.510 44.026 Start of MODEL 13 1 H1 ACE 1 HA3 ACE 1 -17.909 -31.352 47.987 2 H2 ACE 1 HA1 ACE 1 -19.173 -31.396 46.764 3 H3 ACE 1 HA2 ACE 1 -19.603 -31.237 48.468 4 H LYS 2 HN LYS 2 -18.183 -29.389 49.489 5 HA LYS 2 HA LYS 2 -19.268 -27.042 48.359 6 HB2 LYS 2 HB2 LYS 2 -18.810 -27.239 50.751 7 HB3 LYS 2 HB1 LYS 2 -17.086 -27.353 50.430 8 HG2 LYS 2 HG2 LYS 2 -18.656 -24.954 49.566 9 HG3 LYS 2 HG1 LYS 2 -18.057 -25.108 51.218 10 HD2 LYS 2 HD2 LYS 2 -15.782 -25.278 50.421 11 HD3 LYS 2 HD1 LYS 2 -16.330 -25.280 48.748 12 HE2 LYS 2 HE2 LYS 2 -16.738 -23.017 50.691 13 HE3 LYS 2 HE1 LYS 2 -15.450 -23.093 49.491 14 HZ1 LYS 2 HZ1 LYS 2 -18.294 -22.658 48.979 15 H ALA 3 HN ALA 3 -15.993 -28.405 48.290 16 HA ALA 3 HA ALA 3 -14.577 -26.351 47.134 17 HB1 ALA 3 HB1 ALA 3 -14.299 -29.297 46.551 18 HB2 ALA 3 HB2 ALA 3 -13.525 -28.414 47.866 19 HB3 ALA 3 HB3 ALA 3 -13.090 -28.065 46.193 20 H ALA 4 HN ALA 4 -16.603 -28.760 45.507 21 HA ALA 4 HA ALA 4 -16.099 -27.711 42.883 22 HB1 ALA 4 HB1 ALA 4 -16.622 -30.073 43.203 23 HB2 ALA 4 HB2 ALA 4 -17.802 -29.302 42.144 24 HB3 ALA 4 HB3 ALA 4 -18.215 -29.644 43.824 25 H ALA 5 HN ALA 5 -18.635 -27.376 45.310 26 HA ALA 5 HA ALA 5 -20.585 -26.107 43.775 27 HB1 ALA 5 HB1 ALA 5 -19.974 -25.832 46.711 28 HB2 ALA 5 HB2 ALA 5 -21.108 -26.951 45.956 29 HB3 ALA 5 HB3 ALA 5 -21.432 -25.217 45.931 30 H ASP 6 HN ASP 6 -18.468 -24.402 46.117 31 HA ASP 6 HA ASP 6 -18.908 -21.941 44.643 32 HB2 ASP 6 HB2 ASP 6 -17.809 -20.794 46.463 33 HB3 ASP 6 HB1 ASP 6 -18.997 -21.913 47.110 34 HN1 NH2 7 HN1 NH2 7 -16.399 -24.309 45.004 35 HN2 NH2 7 HN2 NH2 7 -15.229 -23.511 44.016 Start of MODEL 14 1 H1 ACE 1 HA3 ACE 1 -19.093 -31.295 48.798 2 H2 ACE 1 HA1 ACE 1 -17.374 -31.228 48.434 3 H3 ACE 1 HA2 ACE 1 -18.533 -31.557 47.145 4 H LYS 2 HN LYS 2 -17.996 -29.178 49.700 5 HA LYS 2 HA LYS 2 -19.299 -27.125 48.286 6 HB2 LYS 2 HB2 LYS 2 -18.834 -27.045 50.722 7 HB3 LYS 2 HB1 LYS 2 -17.127 -26.811 50.364 8 HG2 LYS 2 HG2 LYS 2 -18.138 -24.690 50.880 9 HG3 LYS 2 HG1 LYS 2 -17.692 -24.725 49.173 10 HD2 LYS 2 HD2 LYS 2 -20.074 -25.408 48.686 11 HD3 LYS 2 HD1 LYS 2 -20.438 -25.049 50.374 12 HE2 LYS 2 HE2 LYS 2 -21.026 -23.116 49.154 13 HE3 LYS 2 HE1 LYS 2 -19.500 -22.741 49.953 14 HZ1 LYS 2 HZ1 LYS 2 -18.636 -23.558 47.580 15 H ALA 3 HN ALA 3 -15.941 -28.208 48.275 16 HA ALA 3 HA ALA 3 -14.671 -26.099 47.041 17 HB1 ALA 3 HB1 ALA 3 -13.487 -28.077 47.824 18 HB2 ALA 3 HB2 ALA 3 -13.085 -27.738 46.141 19 HB3 ALA 3 HB3 ALA 3 -14.210 -29.037 46.535 20 H ALA 4 HN ALA 4 -16.562 -28.686 45.526 21 HA ALA 4 HA ALA 4 -16.151 -27.761 42.855 22 HB1 ALA 4 HB1 ALA 4 -16.668 -30.098 43.317 23 HB2 ALA 4 HB2 ALA 4 -17.872 -29.389 42.241 24 HB3 ALA 4 HB3 ALA 4 -18.248 -29.633 43.947 25 H ALA 5 HN ALA 5 -18.759 -27.423 45.230 26 HA ALA 5 HA ALA 5 -20.588 -26.067 43.570 27 HB1 ALA 5 HB1 ALA 5 -21.715 -25.417 45.638 28 HB2 ALA 5 HB2 ALA 5 -20.309 -25.935 46.569 29 HB3 ALA 5 HB3 ALA 5 -21.253 -27.119 45.665 30 H ASP 6 HN ASP 6 -18.271 -24.786 45.955 31 HA ASP 6 HA ASP 6 -17.647 -22.507 44.413 32 HB2 ASP 6 HB2 ASP 6 -18.634 -20.752 45.844 33 HB3 ASP 6 HB1 ASP 6 -19.845 -21.710 45.015 34 HN1 NH2 7 HN1 NH2 7 -15.931 -24.201 45.425 35 HN2 NH2 7 HN2 NH2 7 -15.075 -23.548 46.774 Start of MODEL 15 1 H1 ACE 1 HA3 ACE 1 -20.005 -30.523 46.742 2 H2 ACE 1 HA1 ACE 1 -20.200 -30.412 48.486 3 H3 ACE 1 HA2 ACE 1 -18.630 -30.835 47.804 4 H LYS 2 HN LYS 2 -18.437 -28.950 49.479 5 HA LYS 2 HA LYS 2 -19.051 -26.365 48.545 6 HB2 LYS 2 HB2 LYS 2 -17.071 -27.413 50.546 7 HB3 LYS 2 HB1 LYS 2 -17.138 -25.703 50.152 8 HG2 LYS 2 HG2 LYS 2 -19.661 -27.075 50.916 9 HG3 LYS 2 HG1 LYS 2 -18.482 -26.716 52.175 10 HD2 LYS 2 HD2 LYS 2 -20.111 -24.924 52.011 11 HD3 LYS 2 HD1 LYS 2 -18.520 -24.346 51.525 12 HE2 LYS 2 HE2 LYS 2 -20.466 -25.327 49.471 13 HE3 LYS 2 HE1 LYS 2 -20.616 -23.700 50.129 14 HZ1 LYS 2 HZ1 LYS 2 -18.021 -24.462 49.041 15 H ALA 3 HN ALA 3 -16.126 -28.343 48.193 16 HA ALA 3 HA ALA 3 -14.485 -26.426 47.002 17 HB1 ALA 3 HB1 ALA 3 -13.630 -28.546 47.822 18 HB2 ALA 3 HB2 ALA 3 -13.185 -28.312 46.131 19 HB3 ALA 3 HB3 ALA 3 -14.501 -29.407 46.553 20 H ALA 4 HN ALA 4 -16.667 -28.777 45.457 21 HA ALA 4 HA ALA 4 -16.086 -27.865 42.810 22 HB1 ALA 4 HB1 ALA 4 -17.892 -29.366 42.115 23 HB2 ALA 4 HB2 ALA 4 -18.326 -29.614 43.806 24 HB3 ALA 4 HB3 ALA 4 -16.760 -30.161 43.210 25 H ALA 5 HN ALA 5 -18.914 -27.498 44.940 26 HA ALA 5 HA ALA 5 -20.419 -25.927 43.144 27 HB1 ALA 5 HB1 ALA 5 -21.875 -25.455 45.015 28 HB2 ALA 5 HB2 ALA 5 -20.645 -26.016 46.146 29 HB3 ALA 5 HB3 ALA 5 -21.404 -27.154 45.032 30 H ASP 6 HN ASP 6 -18.669 -24.904 46.086 31 HA ASP 6 HA ASP 6 -18.967 -22.126 45.457 32 HB2 ASP 6 HB2 ASP 6 -17.092 -23.382 47.474 33 HB3 ASP 6 HB1 ASP 6 -17.619 -21.703 47.427 34 HN1 NH2 7 HN1 NH2 7 -16.238 -24.401 45.352 35 HN2 NH2 7 HN2 NH2 7 -15.242 -23.423 44.335 Start of MODEL 16 1 H1 ACE 1 HA3 ACE 1 -20.030 -30.517 46.755 2 H2 ACE 1 HA1 ACE 1 -20.175 -30.420 48.505 3 H3 ACE 1 HA2 ACE 1 -18.624 -30.839 47.773 4 H LYS 2 HN LYS 2 -18.434 -28.952 49.479 5 HA LYS 2 HA LYS 2 -19.051 -26.367 48.546 6 HB2 LYS 2 HB2 LYS 2 -17.071 -27.414 50.546 7 HB3 LYS 2 HB1 LYS 2 -17.136 -25.704 50.153 8 HG2 LYS 2 HG2 LYS 2 -19.659 -27.076 50.917 9 HG3 LYS 2 HG1 LYS 2 -18.479 -26.717 52.175 10 HD2 LYS 2 HD2 LYS 2 -20.110 -24.925 52.012 11 HD3 LYS 2 HD1 LYS 2 -18.519 -24.347 51.525 12 HE2 LYS 2 HE2 LYS 2 -20.464 -25.329 49.471 13 HE3 LYS 2 HE1 LYS 2 -20.615 -23.702 50.129 14 HZ1 LYS 2 HZ1 LYS 2 -18.020 -24.464 49.040 15 H ALA 3 HN ALA 3 -16.125 -28.342 48.193 16 HA ALA 3 HA ALA 3 -14.486 -26.424 47.000 17 HB1 ALA 3 HB1 ALA 3 -13.185 -28.309 46.127 18 HB2 ALA 3 HB2 ALA 3 -14.499 -29.405 46.556 19 HB3 ALA 3 HB3 ALA 3 -13.625 -28.540 47.819 20 H ALA 4 HN ALA 4 -16.666 -28.777 45.458 21 HA ALA 4 HA ALA 4 -16.087 -27.868 42.810 22 HB1 ALA 4 HB1 ALA 4 -17.891 -29.368 42.117 23 HB2 ALA 4 HB2 ALA 4 -18.328 -29.614 43.809 24 HB3 ALA 4 HB3 ALA 4 -16.762 -30.162 43.213 25 H ALA 5 HN ALA 5 -18.915 -27.497 44.941 26 HA ALA 5 HA ALA 5 -20.419 -25.926 43.143 27 HB1 ALA 5 HB1 ALA 5 -20.647 -26.014 46.146 28 HB2 ALA 5 HB2 ALA 5 -21.403 -27.154 45.033 29 HB3 ALA 5 HB3 ALA 5 -21.877 -25.456 45.012 30 H ASP 6 HN ASP 6 -18.669 -24.904 46.086 31 HA ASP 6 HA ASP 6 -18.966 -22.127 45.459 32 HB2 ASP 6 HB2 ASP 6 -17.091 -23.383 47.473 33 HB3 ASP 6 HB1 ASP 6 -17.618 -21.705 47.428 34 HN1 NH2 7 HN1 NH2 7 -16.237 -24.401 45.354 35 HN2 NH2 7 HN2 NH2 7 -15.240 -23.424 44.336 Start of MODEL 17 1 H1 ACE 1 HA3 ACE 1 -18.647 -30.831 47.892 2 H2 ACE 1 HA1 ACE 1 -19.918 -30.548 46.710 3 H3 ACE 1 HA2 ACE 1 -20.269 -30.395 48.433 4 H LYS 2 HN LYS 2 -18.437 -28.950 49.479 5 HA LYS 2 HA LYS 2 -19.051 -26.366 48.544 6 HB2 LYS 2 HB2 LYS 2 -17.071 -27.413 50.546 7 HB3 LYS 2 HB1 LYS 2 -17.137 -25.703 50.151 8 HG2 LYS 2 HG2 LYS 2 -19.661 -27.074 50.915 9 HG3 LYS 2 HG1 LYS 2 -18.482 -26.716 52.174 10 HD2 LYS 2 HD2 LYS 2 -20.110 -24.922 52.010 11 HD3 LYS 2 HD1 LYS 2 -18.519 -24.346 51.524 12 HE2 LYS 2 HE2 LYS 2 -20.465 -25.326 49.470 13 HE3 LYS 2 HE1 LYS 2 -20.615 -23.698 50.128 14 HZ1 LYS 2 HZ1 LYS 2 -18.021 -24.462 49.038 15 H ALA 3 HN ALA 3 -16.126 -28.342 48.193 16 HA ALA 3 HA ALA 3 -14.485 -26.426 47.001 17 HB1 ALA 3 HB1 ALA 3 -13.180 -28.307 46.137 18 HB2 ALA 3 HB2 ALA 3 -14.498 -29.405 46.543 19 HB3 ALA 3 HB3 ALA 3 -13.635 -28.552 47.823 20 H ALA 4 HN ALA 4 -16.667 -28.778 45.456 21 HA ALA 4 HA ALA 4 -16.086 -27.866 42.810 22 HB1 ALA 4 HB1 ALA 4 -18.307 -29.627 43.824 23 HB2 ALA 4 HB2 ALA 4 -16.753 -30.157 43.181 24 HB3 ALA 4 HB3 ALA 4 -17.916 -29.358 42.125 25 H ALA 5 HN ALA 5 -18.913 -27.498 44.941 26 HA ALA 5 HA ALA 5 -20.420 -25.927 43.145 27 HB1 ALA 5 HB1 ALA 5 -20.643 -26.019 46.147 28 HB2 ALA 5 HB2 ALA 5 -21.404 -27.154 45.032 29 HB3 ALA 5 HB3 ALA 5 -21.874 -25.454 45.017 30 H ASP 6 HN ASP 6 -18.668 -24.904 46.087 31 HA ASP 6 HA ASP 6 -18.967 -22.126 45.457 32 HB2 ASP 6 HB2 ASP 6 -17.091 -23.382 47.472 33 HB3 ASP 6 HB1 ASP 6 -17.617 -21.702 47.425 34 HN1 NH2 7 HN1 NH2 7 -16.238 -24.401 45.349 35 HN2 NH2 7 HN2 NH2 7 -15.242 -23.424 44.332 Start of MODEL 18 1 H1 ACE 1 HA3 ACE 1 -19.849 -30.566 46.691 2 H2 ACE 1 HA1 ACE 1 -20.319 -30.387 48.376 3 H3 ACE 1 HA2 ACE 1 -18.658 -30.823 47.968 4 H LYS 2 HN LYS 2 -18.438 -28.949 49.481 5 HA LYS 2 HA LYS 2 -19.051 -26.365 48.545 6 HB2 LYS 2 HB2 LYS 2 -17.072 -27.412 50.547 7 HB3 LYS 2 HB1 LYS 2 -17.138 -25.701 50.152 8 HG2 LYS 2 HG2 LYS 2 -19.662 -27.074 50.916 9 HG3 LYS 2 HG1 LYS 2 -18.482 -26.716 52.175 10 HD2 LYS 2 HD2 LYS 2 -20.111 -24.922 52.011 11 HD3 LYS 2 HD1 LYS 2 -18.519 -24.345 51.525 12 HE2 LYS 2 HE2 LYS 2 -20.466 -25.325 49.471 13 HE3 LYS 2 HE1 LYS 2 -20.615 -23.698 50.129 14 HZ1 LYS 2 HZ1 LYS 2 -18.021 -24.462 49.040 15 H ALA 3 HN ALA 3 -16.127 -28.343 48.193 16 HA ALA 3 HA ALA 3 -14.486 -26.427 47.002 17 HB1 ALA 3 HB1 ALA 3 -13.632 -28.549 47.822 18 HB2 ALA 3 HB2 ALA 3 -13.184 -28.311 46.133 19 HB3 ALA 3 HB3 ALA 3 -14.501 -29.407 46.550 20 H ALA 4 HN ALA 4 -16.667 -28.778 45.456 21 HA ALA 4 HA ALA 4 -16.086 -27.865 42.810 22 HB1 ALA 4 HB1 ALA 4 -17.893 -29.364 42.114 23 HB2 ALA 4 HB2 ALA 4 -18.324 -29.615 43.806 24 HB3 ALA 4 HB3 ALA 4 -16.758 -30.160 43.206 25 H ALA 5 HN ALA 5 -18.914 -27.499 44.940 26 HA ALA 5 HA ALA 5 -20.420 -25.927 43.144 27 HB1 ALA 5 HB1 ALA 5 -21.402 -27.155 45.035 28 HB2 ALA 5 HB2 ALA 5 -21.876 -25.457 45.016 29 HB3 ALA 5 HB3 ALA 5 -20.644 -26.016 46.147 30 H ASP 6 HN ASP 6 -18.669 -24.903 46.086 31 HA ASP 6 HA ASP 6 -18.968 -22.127 45.457 32 HB2 ASP 6 HB2 ASP 6 -17.092 -23.382 47.473 33 HB3 ASP 6 HB1 ASP 6 -17.618 -21.703 47.426 34 HN1 NH2 7 HN1 NH2 7 -16.239 -24.401 45.351 35 HN2 NH2 7 HN2 NH2 7 -15.242 -23.423 44.332 Start of MODEL 19 1 H1 ACE 1 HA3 ACE 1 -18.453 -30.866 47.476 2 H2 ACE 1 HA1 ACE 1 -19.991 -30.532 46.690 3 H3 ACE 1 HA2 ACE 1 -19.906 -30.629 48.450 4 H LYS 2 HN LYS 2 -18.261 -29.139 49.425 5 HA LYS 2 HA LYS 2 -19.077 -26.520 48.775 6 HB2 LYS 2 HB2 LYS 2 -18.357 -27.151 51.031 7 HB3 LYS 2 HB1 LYS 2 -16.728 -27.440 50.442 8 HG2 LYS 2 HG2 LYS 2 -16.458 -25.363 51.329 9 HG3 LYS 2 HG1 LYS 2 -16.912 -24.922 49.684 10 HD2 LYS 2 HD2 LYS 2 -18.875 -25.135 51.962 11 HD3 LYS 2 HD1 LYS 2 -18.075 -23.634 51.502 12 HE2 LYS 2 HE2 LYS 2 -19.775 -25.281 49.637 13 HE3 LYS 2 HE1 LYS 2 -20.381 -23.928 50.582 14 HZ1 LYS 2 HZ1 LYS 2 -18.410 -22.733 49.285 15 H ALA 3 HN ALA 3 -16.057 -28.272 48.126 16 HA ALA 3 HA ALA 3 -14.678 -26.123 46.937 17 HB1 ALA 3 HB1 ALA 3 -13.537 -28.104 47.762 18 HB2 ALA 3 HB2 ALA 3 -13.148 -27.816 46.067 19 HB3 ALA 3 HB3 ALA 3 -14.297 -29.080 46.504 20 H ALA 4 HN ALA 4 -16.631 -28.712 45.475 21 HA ALA 4 HA ALA 4 -16.146 -27.927 42.794 22 HB1 ALA 4 HB1 ALA 4 -16.848 -30.180 43.331 23 HB2 ALA 4 HB2 ALA 4 -18.000 -29.432 42.225 24 HB3 ALA 4 HB3 ALA 4 -18.390 -29.578 43.940 25 H ALA 5 HN ALA 5 -18.981 -27.444 44.886 26 HA ALA 5 HA ALA 5 -20.355 -25.818 42.986 27 HB1 ALA 5 HB1 ALA 5 -21.587 -27.132 44.599 28 HB2 ALA 5 HB2 ALA 5 -21.960 -25.420 44.801 29 HB3 ALA 5 HB3 ALA 5 -20.866 -26.223 45.927 30 H ASP 6 HN ASP 6 -18.311 -25.121 45.776 31 HA ASP 6 HA ASP 6 -18.062 -22.360 44.895 32 HB2 ASP 6 HB2 ASP 6 -18.424 -21.676 47.397 33 HB3 ASP 6 HB1 ASP 6 -19.816 -21.910 46.346 34 HN1 NH2 7 HN1 NH2 7 -16.022 -23.874 44.539 35 HN2 NH2 7 HN2 NH2 7 -14.810 -23.712 45.757 Start of MODEL 20 1 H1 ACE 1 HA3 ACE 1 -18.466 -30.876 47.706 2 H2 ACE 1 HA1 ACE 1 -19.787 -30.567 46.588 3 H3 ACE 1 HA2 ACE 1 -20.092 -30.588 48.326 4 H LYS 2 HN LYS 2 -18.262 -29.139 49.426 5 HA LYS 2 HA LYS 2 -19.077 -26.521 48.775 6 HB2 LYS 2 HB2 LYS 2 -18.356 -27.150 51.031 7 HB3 LYS 2 HB1 LYS 2 -16.727 -27.440 50.442 8 HG2 LYS 2 HG2 LYS 2 -16.458 -25.362 51.328 9 HG3 LYS 2 HG1 LYS 2 -16.911 -24.922 49.683 10 HD2 LYS 2 HD2 LYS 2 -18.876 -25.134 51.962 11 HD3 LYS 2 HD1 LYS 2 -18.075 -23.633 51.502 12 HE2 LYS 2 HE2 LYS 2 -19.774 -25.280 49.637 13 HE3 LYS 2 HE1 LYS 2 -20.381 -23.926 50.581 14 HZ1 LYS 2 HZ1 LYS 2 -18.408 -22.734 49.285 15 H ALA 3 HN ALA 3 -16.057 -28.272 48.125 16 HA ALA 3 HA ALA 3 -14.678 -26.123 46.937 17 HB1 ALA 3 HB1 ALA 3 -14.298 -29.081 46.504 18 HB2 ALA 3 HB2 ALA 3 -13.536 -28.105 47.761 19 HB3 ALA 3 HB3 ALA 3 -13.148 -27.816 46.066 20 H ALA 4 HN ALA 4 -16.630 -28.713 45.474 21 HA ALA 4 HA ALA 4 -16.146 -27.927 42.795 22 HB1 ALA 4 HB1 ALA 4 -18.390 -29.578 43.938 23 HB2 ALA 4 HB2 ALA 4 -16.848 -30.180 43.330 24 HB3 ALA 4 HB3 ALA 4 -18.001 -29.432 42.225 25 H ALA 5 HN ALA 5 -18.981 -27.444 44.885 26 HA ALA 5 HA ALA 5 -20.356 -25.819 42.987 27 HB1 ALA 5 HB1 ALA 5 -21.958 -25.417 44.806 28 HB2 ALA 5 HB2 ALA 5 -20.863 -26.227 45.927 29 HB3 ALA 5 HB3 ALA 5 -21.590 -27.129 44.598 30 H ASP 6 HN ASP 6 -18.311 -25.122 45.776 31 HA ASP 6 HA ASP 6 -18.062 -22.359 44.895 32 HB2 ASP 6 HB2 ASP 6 -18.423 -21.676 47.397 33 HB3 ASP 6 HB1 ASP 6 -19.814 -21.909 46.345 34 HN1 NH2 7 HN1 NH2 7 -16.023 -23.873 44.536 35 HN2 NH2 7 HN2 NH2 7 -14.810 -23.710 45.755