*HEADER NEUROPEPTIDE INHIBITOR 13-AUG-09 SMS20093 *TITLE SOLUTION STRUCTURE OF REV_HIV PEPTIDES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: REV-HIV; *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 HELIX, NEUROPEPTIDE INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 17 *AUTHOR D.P.FAIRLIE, H.N.HOANG ! phi angles for AcTRQAKRNRDRRKRERD-NH2 !! T2 J=6.0 Hz assign (resid 1 and name C ) (resid 2 and name N ) (resid 2 and name CA) (resid 2 and name C ) 1 -65.0 30.0 2 !! R3 J=5.2Hz assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name C ) 1 -65.0 30.0 2 !! Q4 J=5.1 assign (resid 3 and name C ) (resid 4 and name N ) (resid 4 and name CA) (resid 4 and name C ) 1 -65.0 30.0 2 !! A5 J=4.0 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 !! K6 J=4.0 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 !! N8 J=3.7 br assign (resid 7 and name C ) (resid 8 and name N ) (resid 8 and name CA) (resid 8 and name C ) 1 -65.0 30.0 2 !! R9 J=4.4 assign (resid 8 and name C ) (resid 9 and name N ) (resid 9 and name CA) (resid 9 and name C ) 1 -65.0 30.0 2 !! D10 J=4.1 assign (resid 9 and name C ) (resid 10 and name N ) (resid 10 and name CA) (resid 10 and name C ) 1 -65.0 30.0 2 !! R11 J=4.7 ol assign (resid 10 and name C ) (resid 11 and name N ) (resid 11 and name CA) (resid 11 and name C ) 1 -65.0 30.0 2 !! K13 J=4.7 assign (resid 12 and name C ) (resid 13 and name N ) (resid 13 and name CA) (resid 13 and name C ) 1 -65.0 30.0 2 !! E15 J=4.5 assign (resid 14 and name C ) (resid 15 and name N ) (resid 15 and name CA) (resid 15 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 H1 ACE 1 9.122 11.577 -3.485 2 H2 ACE 1 H2 ACE 1 7.650 12.546 -3.580 3 H3 ACE 1 H3 ACE 1 8.115 11.524 -4.934 4 H THR 2 H THR 2 7.543 9.500 -5.006 5 HA THR 2 HA THR 2 5.456 8.656 -3.322 6 HB THR 2 HB THR 2 5.728 7.808 -5.602 7 HG1 THR 2 HG1 THR 2 4.661 6.117 -4.925 8 HG21 THR 2 HG21 THR 2 8.234 7.600 -5.489 9 HG22 THR 2 HG22 THR 2 7.407 6.220 -6.211 10 HG23 THR 2 HG23 THR 2 8.002 6.123 -4.554 11 H ARG 3 H ARG 3 8.922 7.955 -3.281 12 HA ARG 3 HA ARG 3 8.871 5.924 -1.336 13 HB2 ARG 3 HB2 ARG 3 10.838 6.227 -2.676 14 HB3 ARG 3 HB3 ARG 3 11.035 7.882 -2.120 15 HG2 ARG 3 HG2 ARG 3 12.658 6.524 -1.022 16 HG3 ARG 3 HG3 ARG 3 11.450 6.997 0.171 17 HD2 ARG 3 HD2 ARG 3 11.765 4.742 0.615 18 HD3 ARG 3 HD3 ARG 3 10.327 4.747 -0.403 19 HE ARG 3 HE ARG 3 11.482 3.501 -1.912 20 HH11 ARG 3 HH11 ARG 3 13.824 5.229 0.045 21 HH12 ARG 3 HH12 ARG 3 15.189 4.476 -0.706 22 HH21 ARG 3 HH21 ARG 3 13.296 2.506 -2.890 23 HH22 ARG 3 HH22 ARG 3 14.892 2.934 -2.368 24 H GLN 4 H GLN 4 9.275 9.441 -1.029 25 HA GLN 4 HA GLN 4 9.671 9.448 1.771 26 HB2 GLN 4 HB2 GLN 4 10.342 11.323 0.343 27 HB3 GLN 4 HB3 GLN 4 8.654 11.659 -0.023 28 HG2 GLN 4 HG2 GLN 4 8.243 12.171 2.330 29 HG3 GLN 4 HG3 GLN 4 9.937 11.839 2.696 30 HE21 GLN 4 HE21 GLN 4 7.795 14.239 2.182 31 HE22 GLN 4 HE22 GLN 4 8.863 15.481 1.630 32 H ALA 5 H ALA 5 6.769 10.042 -0.190 33 HA ALA 5 HA ALA 5 5.061 10.540 2.017 34 HB1 ALA 5 HB1 ALA 5 4.345 9.717 -0.789 35 HB2 ALA 5 HB2 ALA 5 4.583 11.370 -0.222 36 HB3 ALA 5 HB3 ALA 5 3.245 10.409 0.406 37 H LYS 6 H LYS 6 5.574 7.625 0.039 38 HA LYS 6 HA LYS 6 3.582 6.086 1.315 39 HB2 LYS 6 HB2 LYS 6 4.390 5.462 -0.880 40 HB3 LYS 6 HB3 LYS 6 6.018 5.231 -0.257 41 HG2 LYS 6 HG2 LYS 6 4.913 3.105 -0.610 42 HG3 LYS 6 HG3 LYS 6 5.239 3.366 1.103 43 HD2 LYS 6 HD2 LYS 6 2.813 4.336 1.130 44 HD3 LYS 6 HD3 LYS 6 2.629 3.408 -0.360 45 HE2 LYS 6 HE2 LYS 6 1.890 2.112 1.563 46 HE3 LYS 6 HE3 LYS 6 3.320 1.381 0.829 47 HZ1 LYS 6 HZ1 LYS 6 4.594 2.554 2.649 48 H ARG 7 H ARG 7 7.116 6.143 1.783 49 HA ARG 7 HA ARG 7 7.196 4.184 3.782 50 HB2 ARG 7 HB2 ARG 7 9.039 6.533 3.335 51 HB3 ARG 7 HB3 ARG 7 9.369 5.221 4.454 52 HG2 ARG 7 HG2 ARG 7 8.997 4.888 1.483 53 HG3 ARG 7 HG3 ARG 7 10.553 4.991 2.304 54 HD2 ARG 7 HD2 ARG 7 10.205 2.702 2.022 55 HD3 ARG 7 HD3 ARG 7 9.740 3.002 3.694 56 HE ARG 7 HE ARG 7 7.459 3.202 2.075 57 HH11 ARG 7 HH11 ARG 7 9.722 0.773 3.188 58 HH12 ARG 7 HH12 ARG 7 8.576 -0.520 3.085 59 HH21 ARG 7 HH21 ARG 7 5.961 1.483 1.921 60 HH22 ARG 7 HH22 ARG 7 6.437 -0.117 2.375 61 H ASN 8 H ASN 8 6.669 7.668 4.014 62 HA ASN 8 HA ASN 8 6.815 7.895 6.808 63 HB2 ASN 8 HB2 ASN 8 6.899 9.838 5.340 64 HB3 ASN 8 HB3 ASN 8 5.242 9.547 4.822 65 HD21 ASN 8 HD21 ASN 8 7.176 11.262 6.898 66 HD22 ASN 8 HD22 ASN 8 5.975 11.769 8.032 67 H ARG 9 H ARG 9 3.967 7.418 4.702 68 HA ARG 9 HA ARG 9 2.105 7.334 6.838 69 HB2 ARG 9 HB2 ARG 9 1.881 6.214 4.040 70 HB3 ARG 9 HB3 ARG 9 0.541 6.397 5.164 71 HG2 ARG 9 HG2 ARG 9 0.942 8.829 5.196 72 HG3 ARG 9 HG3 ARG 9 2.212 8.611 3.993 73 HD2 ARG 9 HD2 ARG 9 0.518 7.592 2.481 74 HD3 ARG 9 HD3 ARG 9 -0.721 7.991 3.668 75 HE ARG 9 HE ARG 9 0.398 9.734 1.747 76 HH11 ARG 9 HH11 ARG 9 -0.780 9.719 5.058 77 HH12 ARG 9 HH12 ARG 9 -1.122 11.416 5.062 78 HH21 ARG 9 HH21 ARG 9 -0.069 11.960 1.775 79 HH22 ARG 9 HH22 ARG 9 -0.726 12.682 3.206 80 H ASP 10 H ASP 10 3.639 4.725 4.953 81 HA ASP 10 HA ASP 10 2.394 2.621 6.392 82 HB2 ASP 10 HB2 ASP 10 4.910 2.658 4.726 83 HB3 ASP 10 HB3 ASP 10 4.218 1.197 5.415 84 H ARG 11 H ARG 11 5.468 4.311 6.794 85 HA ARG 11 HA ARG 11 6.630 2.624 8.677 86 HB2 ARG 11 HB2 ARG 11 8.057 4.218 7.739 87 HB3 ARG 11 HB3 ARG 11 6.943 5.540 8.044 88 HG2 ARG 11 HG2 ARG 11 8.065 4.152 10.407 89 HG3 ARG 11 HG3 ARG 11 9.158 5.161 9.458 90 HD2 ARG 11 HD2 ARG 11 7.616 7.051 9.691 91 HD3 ARG 11 HD3 ARG 11 6.524 6.048 10.639 92 HE ARG 11 HE ARG 11 8.934 7.320 11.537 93 HH11 ARG 11 HH11 ARG 11 6.663 4.727 12.166 94 HH12 ARG 11 HH12 ARG 11 7.142 4.549 13.818 95 HH21 ARG 11 HH21 ARG 11 9.555 7.076 13.710 96 HH22 ARG 11 HH22 ARG 11 8.786 5.876 14.694 97 H ARG 12 H ARG 12 4.500 5.427 9.214 98 HA ARG 12 HA ARG 12 4.587 5.215 12.058 99 HB2 ARG 12 HB2 ARG 12 2.611 6.552 10.210 100 HB3 ARG 12 HB3 ARG 12 2.510 6.645 11.961 101 HG2 ARG 12 HG2 ARG 12 4.736 7.687 12.013 102 HG3 ARG 12 HG3 ARG 12 4.777 7.644 10.251 103 HD2 ARG 12 HD2 ARG 12 4.117 9.847 11.034 104 HD3 ARG 12 HD3 ARG 12 2.788 9.077 10.172 105 HE ARG 12 HE ARG 12 2.895 9.764 12.981 106 HH11 ARG 12 HH11 ARG 12 1.191 7.976 10.484 107 HH12 ARG 12 HH12 ARG 12 -0.226 7.754 11.453 108 HH21 ARG 12 HH21 ARG 12 1.023 9.466 14.231 109 HH22 ARG 12 HH22 ARG 12 -0.323 8.597 13.573 110 H LYS 13 H LYS 13 2.386 4.028 9.583 111 HA LYS 13 HA LYS 13 0.480 2.916 11.346 112 HB2 LYS 13 HB2 LYS 13 -0.043 3.532 9.038 113 HB3 LYS 13 HB3 LYS 13 1.065 2.309 8.442 114 HG2 LYS 13 HG2 LYS 13 -1.275 1.587 10.163 115 HG3 LYS 13 HG3 LYS 13 -1.438 1.798 8.421 116 HD2 LYS 13 HD2 LYS 13 -0.246 -0.083 7.941 117 HD3 LYS 13 HD3 LYS 13 0.760 0.047 9.380 118 HE2 LYS 13 HE2 LYS 13 -2.114 -0.851 9.277 119 HE3 LYS 13 HE3 LYS 13 -0.706 -1.878 9.542 120 HZ1 LYS 13 HZ1 LYS 13 -1.392 0.281 11.420 121 H ARG 14 H ARG 14 3.192 1.448 9.560 122 HA ARG 14 HA ARG 14 2.651 -1.197 10.461 123 HB2 ARG 14 HB2 ARG 14 3.928 -0.507 8.388 124 HB3 ARG 14 HB3 ARG 14 5.284 -0.143 9.441 125 HG2 ARG 14 HG2 ARG 14 5.713 -2.277 8.582 126 HG3 ARG 14 HG3 ARG 14 5.141 -2.548 10.228 127 HD2 ARG 14 HD2 ARG 14 3.133 -2.558 8.033 128 HD3 ARG 14 HD3 ARG 14 4.222 -3.936 8.156 129 HE ARG 14 HE ARG 14 1.980 -3.404 9.796 130 HH11 ARG 14 HH11 ARG 14 5.250 -4.653 9.987 131 HH12 ARG 14 HH12 ARG 14 4.905 -5.690 11.329 132 HH21 ARG 14 HH21 ARG 14 1.534 -4.794 11.558 133 HH22 ARG 14 HH22 ARG 14 2.803 -5.769 12.221 134 H GLU 15 H GLU 15 4.788 1.363 11.669 135 HA GLU 15 HA GLU 15 6.168 -0.322 13.496 136 HB2 GLU 15 HB2 GLU 15 7.157 1.764 12.727 137 HB3 GLU 15 HB3 GLU 15 5.869 2.685 13.493 138 HG2 GLU 15 HG2 GLU 15 6.731 2.432 15.576 139 HG3 GLU 15 HG3 GLU 15 7.432 0.858 15.222 140 H ARG 16 H ARG 16 3.270 1.690 13.766 141 HA ARG 16 HA ARG 16 3.058 1.170 16.600 142 HB2 ARG 16 HB2 ARG 16 1.529 2.802 14.639 143 HB3 ARG 16 HB3 ARG 16 0.718 2.311 16.122 144 HG2 ARG 16 HG2 ARG 16 1.693 4.486 16.434 145 HG3 ARG 16 HG3 ARG 16 2.562 3.313 17.423 146 HD2 ARG 16 HD2 ARG 16 4.033 3.226 15.158 147 HD3 ARG 16 HD3 ARG 16 3.476 4.897 15.110 148 HE ARG 16 HE ARG 16 5.466 3.823 16.810 149 HH11 ARG 16 HH11 ARG 16 2.877 6.188 16.789 150 HH12 ARG 16 HH12 ARG 16 3.576 7.134 18.059 151 HH21 ARG 16 HH21 ARG 16 6.359 5.054 18.493 152 HH22 ARG 16 HH22 ARG 16 5.553 6.491 19.030 153 H ASP 17 H ASP 17 0.974 0.372 13.787 154 HA ASP 17 HA ASP 17 -0.384 -1.616 15.418 155 HB2 ASP 17 HB2 ASP 17 -2.097 -1.538 13.927 156 HB3 ASP 17 HB3 ASP 17 -1.343 -0.015 13.487 157 HN1 NH2 18 HN1 NH2 18 1.958 -1.480 12.840 158 HN2 NH2 18 HN2 NH2 18 2.295 -3.171 12.799 Start of MODEL 2 1 H1 ACE 1 H1 ACE 1 7.573 12.473 -3.598 2 H2 ACE 1 H2 ACE 1 6.762 13.303 -2.268 3 H3 ACE 1 H3 ACE 1 5.989 13.210 -3.844 4 H THR 2 H THR 2 5.766 10.963 -4.686 5 HA THR 2 HA THR 2 4.097 9.583 -2.884 6 HB THR 2 HB THR 2 5.318 8.653 -5.485 7 HG1 THR 2 HG1 THR 2 3.652 9.630 -6.400 8 HG21 THR 2 HG21 THR 2 3.267 7.101 -5.438 9 HG22 THR 2 HG22 THR 2 3.228 7.427 -3.705 10 HG23 THR 2 HG23 THR 2 4.646 6.667 -4.428 11 H ARG 3 H ARG 3 7.392 8.881 -4.032 12 HA ARG 3 HA ARG 3 7.714 6.443 -2.671 13 HB2 ARG 3 HB2 ARG 3 9.223 7.032 -4.451 14 HB3 ARG 3 HB3 ARG 3 9.754 8.471 -3.594 15 HG2 ARG 3 HG2 ARG 3 11.432 6.729 -3.478 16 HG3 ARG 3 HG3 ARG 3 10.784 7.073 -1.875 17 HD2 ARG 3 HD2 ARG 3 9.318 5.110 -2.060 18 HD3 ARG 3 HD3 ARG 3 9.997 4.760 -3.648 19 HE ARG 3 HE ARG 3 11.121 4.081 -1.139 20 HH11 ARG 3 HH11 ARG 3 12.017 5.069 -4.379 21 HH12 ARG 3 HH12 ARG 3 13.614 4.413 -4.267 22 HH21 ARG 3 HH21 ARG 3 13.230 3.222 -1.001 23 HH22 ARG 3 HH22 ARG 3 14.304 3.366 -2.354 24 H GLN 4 H GLN 4 8.545 9.762 -1.713 25 HA GLN 4 HA GLN 4 9.753 9.120 0.745 26 HB2 GLN 4 HB2 GLN 4 9.950 11.328 -0.364 27 HB3 GLN 4 HB3 GLN 4 8.260 11.644 0.000 28 HG2 GLN 4 HG2 GLN 4 8.767 11.526 2.398 29 HG3 GLN 4 HG3 GLN 4 10.465 11.248 2.011 30 HE21 GLN 4 HE21 GLN 4 11.703 12.982 2.084 31 HE22 GLN 4 HE22 GLN 4 11.190 14.613 1.836 32 H ALA 5 H ALA 5 6.424 10.109 -0.017 33 HA ALA 5 HA ALA 5 5.408 9.948 2.607 34 HB1 ALA 5 HB1 ALA 5 4.242 11.145 0.838 35 HB2 ALA 5 HB2 ALA 5 3.194 9.919 1.552 36 HB3 ALA 5 HB3 ALA 5 3.948 9.631 -0.017 37 H LYS 6 H LYS 6 5.745 7.494 0.075 38 HA LYS 6 HA LYS 6 4.145 5.509 1.261 39 HB2 LYS 6 HB2 LYS 6 4.784 5.157 -1.000 40 HB3 LYS 6 HB3 LYS 6 6.493 5.337 -0.623 41 HG2 LYS 6 HG2 LYS 6 5.928 3.010 -1.041 42 HG3 LYS 6 HG3 LYS 6 6.448 3.242 0.629 43 HD2 LYS 6 HD2 LYS 6 3.902 3.506 1.106 44 HD3 LYS 6 HD3 LYS 6 3.709 2.689 -0.446 45 HE2 LYS 6 HE2 LYS 6 3.648 1.001 1.215 46 HE3 LYS 6 HE3 LYS 6 5.228 0.886 0.444 47 HZ1 LYS 6 HZ1 LYS 6 6.112 2.109 2.412 48 H ARG 7 H ARG 7 7.656 6.043 1.441 49 HA ARG 7 HA ARG 7 8.221 3.969 3.250 50 HB2 ARG 7 HB2 ARG 7 9.661 6.601 2.853 51 HB3 ARG 7 HB3 ARG 7 10.308 5.219 3.728 52 HG2 ARG 7 HG2 ARG 7 10.204 3.884 1.669 53 HG3 ARG 7 HG3 ARG 7 9.599 5.295 0.800 54 HD2 ARG 7 HD2 ARG 7 11.971 5.052 0.413 55 HD3 ARG 7 HD3 ARG 7 11.670 6.501 1.370 56 HE ARG 7 HE ARG 7 12.186 4.424 3.148 57 HH11 ARG 7 HH11 ARG 7 13.888 6.176 0.642 58 HH12 ARG 7 HH12 ARG 7 15.441 5.964 1.379 59 HH21 ARG 7 HH21 ARG 7 14.231 4.144 4.113 60 HH22 ARG 7 HH22 ARG 7 15.636 4.807 3.349 61 H ASN 8 H ASN 8 7.255 7.316 3.721 62 HA ASN 8 HA ASN 8 7.539 7.389 6.538 63 HB2 ASN 8 HB2 ASN 8 6.087 9.060 4.508 64 HB3 ASN 8 HB3 ASN 8 5.840 9.355 6.221 65 HD21 ASN 8 HD21 ASN 8 7.048 10.953 6.951 66 HD22 ASN 8 HD22 ASN 8 8.648 11.343 6.428 67 H ARG 9 H ARG 9 4.888 6.548 4.383 68 HA ARG 9 HA ARG 9 2.904 6.309 6.410 69 HB2 ARG 9 HB2 ARG 9 2.198 6.681 4.148 70 HB3 ARG 9 HB3 ARG 9 3.050 5.250 3.586 71 HG2 ARG 9 HG2 ARG 9 1.510 3.844 4.894 72 HG3 ARG 9 HG3 ARG 9 0.634 5.294 5.387 73 HD2 ARG 9 HD2 ARG 9 0.003 5.756 3.119 74 HD3 ARG 9 HD3 ARG 9 1.044 4.467 2.516 75 HE ARG 9 HE ARG 9 -0.652 3.007 2.905 76 HH11 ARG 9 HH11 ARG 9 -1.221 5.823 4.911 77 HH12 ARG 9 HH12 ARG 9 -2.710 5.215 5.548 78 HH21 ARG 9 HH21 ARG 9 -2.612 2.219 3.748 79 HH22 ARG 9 HH22 ARG 9 -3.501 3.172 4.890 80 H ASP 10 H ASP 10 4.857 3.882 4.656 81 HA ASP 10 HA ASP 10 3.776 1.645 5.981 82 HB2 ASP 10 HB2 ASP 10 6.402 2.022 4.536 83 HB3 ASP 10 HB3 ASP 10 5.867 0.470 5.174 84 H ARG 11 H ARG 11 6.731 3.526 6.631 85 HA ARG 11 HA ARG 11 7.653 2.001 8.807 86 HB2 ARG 11 HB2 ARG 11 9.003 3.722 7.641 87 HB3 ARG 11 HB3 ARG 11 7.973 4.974 8.315 88 HG2 ARG 11 HG2 ARG 11 9.835 5.020 9.683 89 HG3 ARG 11 HG3 ARG 11 8.691 4.044 10.602 90 HD2 ARG 11 HD2 ARG 11 10.785 2.863 8.786 91 HD3 ARG 11 HD3 ARG 11 11.067 3.183 10.495 92 HE ARG 11 HE ARG 11 9.693 0.971 9.390 93 HH11 ARG 11 HH11 ARG 11 9.577 3.160 12.127 94 HH12 ARG 11 HH12 ARG 11 8.819 2.006 13.169 95 HH21 ARG 11 HH21 ARG 11 8.721 -0.547 10.782 96 HH22 ARG 11 HH22 ARG 11 8.335 -0.094 12.411 97 H ARG 12 H ARG 12 5.515 4.810 8.657 98 HA ARG 12 HA ARG 12 5.110 5.072 11.445 99 HB2 ARG 12 HB2 ARG 12 4.618 6.858 9.804 100 HB3 ARG 12 HB3 ARG 12 3.289 5.897 9.172 101 HG2 ARG 12 HG2 ARG 12 2.183 6.025 11.366 102 HG3 ARG 12 HG3 ARG 12 3.501 7.045 11.949 103 HD2 ARG 12 HD2 ARG 12 1.631 7.681 9.666 104 HD3 ARG 12 HD3 ARG 12 1.573 8.386 11.280 105 HE ARG 12 HE ARG 12 4.121 8.843 10.232 106 HH11 ARG 12 HH11 ARG 12 0.812 9.805 9.606 107 HH12 ARG 12 HH12 ARG 12 1.257 11.337 8.934 108 HH21 ARG 12 HH21 ARG 12 4.700 10.859 9.343 109 HH22 ARG 12 HH22 ARG 12 3.465 11.936 8.782 110 H LYS 13 H LYS 13 3.372 3.324 8.905 111 HA LYS 13 HA LYS 13 1.158 2.472 10.369 112 HB2 LYS 13 HB2 LYS 13 2.574 1.466 7.941 113 HB3 LYS 13 HB3 LYS 13 1.350 0.445 8.678 114 HG2 LYS 13 HG2 LYS 13 0.558 3.243 8.239 115 HG3 LYS 13 HG3 LYS 13 0.861 2.300 6.781 116 HD2 LYS 13 HD2 LYS 13 -1.480 2.157 7.363 117 HD3 LYS 13 HD3 LYS 13 -0.721 0.585 7.595 118 HE2 LYS 13 HE2 LYS 13 -1.028 2.506 9.878 119 HE3 LYS 13 HE3 LYS 13 -2.361 1.465 9.385 120 HZ1 LYS 13 HZ1 LYS 13 0.238 0.287 10.077 121 H ARG 14 H ARG 14 4.388 1.057 10.093 122 HA ARG 14 HA ARG 14 3.879 -1.382 11.367 123 HB2 ARG 14 HB2 ARG 14 6.391 0.297 11.351 124 HB3 ARG 14 HB3 ARG 14 6.317 -1.367 11.913 125 HG2 ARG 14 HG2 ARG 14 5.580 -0.511 9.125 126 HG3 ARG 14 HG3 ARG 14 7.184 -1.069 9.592 127 HD2 ARG 14 HD2 ARG 14 4.627 -2.649 9.862 128 HD3 ARG 14 HD3 ARG 14 5.827 -2.857 8.587 129 HE ARG 14 HE ARG 14 5.927 -3.953 11.192 130 HH11 ARG 14 HH11 ARG 14 7.998 -2.594 8.711 131 HH12 ARG 14 HH12 ARG 14 9.415 -3.409 9.279 132 HH21 ARG 14 HH21 ARG 14 7.799 -5.027 11.926 133 HH22 ARG 14 HH22 ARG 14 9.303 -4.793 11.098 134 H GLU 15 H GLU 15 4.580 1.807 12.729 135 HA GLU 15 HA GLU 15 4.873 0.912 15.414 136 HB2 GLU 15 HB2 GLU 15 4.241 3.662 14.332 137 HB3 GLU 15 HB3 GLU 15 4.683 3.314 15.997 138 HG2 GLU 15 HG2 GLU 15 6.436 2.769 13.610 139 HG3 GLU 15 HG3 GLU 15 6.542 4.200 14.629 140 H ARG 16 H ARG 16 2.178 2.562 13.744 141 HA ARG 16 HA ARG 16 0.422 2.397 15.981 142 HB2 ARG 16 HB2 ARG 16 0.015 3.051 13.075 143 HB3 ARG 16 HB3 ARG 16 -1.345 2.930 14.182 144 HG2 ARG 16 HG2 ARG 16 1.001 4.763 14.616 145 HG3 ARG 16 HG3 ARG 16 -0.491 5.245 13.805 146 HD2 ARG 16 HD2 ARG 16 -0.287 4.189 16.627 147 HD3 ARG 16 HD3 ARG 16 -0.478 5.884 16.179 148 HE ARG 16 HE ARG 16 -2.565 4.469 14.999 149 HH11 ARG 16 HH11 ARG 16 -1.466 5.255 18.231 150 HH12 ARG 16 HH12 ARG 16 -3.058 5.217 18.910 151 HH21 ARG 16 HH21 ARG 16 -4.653 4.427 15.898 152 HH22 ARG 16 HH22 ARG 16 -4.867 4.748 17.587 153 H ASP 17 H ASP 17 0.454 0.654 12.878 154 HA ASP 17 HA ASP 17 -1.600 -1.167 13.661 155 HB2 ASP 17 HB2 ASP 17 0.376 -1.378 11.376 156 HB3 ASP 17 HB3 ASP 17 -1.099 -2.318 11.554 157 HN1 NH2 18 HN1 NH2 18 1.897 -1.612 13.107 158 HN2 NH2 18 HN2 NH2 18 2.050 -3.002 14.121 Start of MODEL 3 1 H1 ACE 1 H1 ACE 1 7.361 12.182 -3.962 2 H2 ACE 1 H2 ACE 1 6.261 13.069 -2.905 3 H3 ACE 1 H3 ACE 1 5.751 12.631 -4.530 4 H THR 2 H THR 2 5.583 10.403 -5.049 5 HA THR 2 HA THR 2 4.043 9.044 -3.143 6 HB THR 2 HB THR 2 5.428 8.011 -5.620 7 HG1 THR 2 HG1 THR 2 2.701 8.702 -5.140 8 HG21 THR 2 HG21 THR 2 3.425 6.664 -3.809 9 HG22 THR 2 HG22 THR 2 5.025 6.086 -4.275 10 HG23 THR 2 HG23 THR 2 3.727 6.147 -5.467 11 H ARG 3 H ARG 3 7.442 8.633 -4.092 12 HA ARG 3 HA ARG 3 7.967 6.371 -2.508 13 HB2 ARG 3 HB2 ARG 3 10.353 6.956 -2.779 14 HB3 ARG 3 HB3 ARG 3 9.470 6.989 -4.297 15 HG2 ARG 3 HG2 ARG 3 9.385 9.403 -4.243 16 HG3 ARG 3 HG3 ARG 3 10.156 9.420 -2.656 17 HD2 ARG 3 HD2 ARG 3 11.768 9.930 -4.410 18 HD3 ARG 3 HD3 ARG 3 12.163 8.411 -3.611 19 HE ARG 3 HE ARG 3 10.625 7.783 -5.837 20 HH11 ARG 3 HH11 ARG 3 13.734 9.254 -5.179 21 HH12 ARG 3 HH12 ARG 3 14.444 8.703 -6.658 22 HH21 ARG 3 HH21 ARG 3 11.571 7.049 -7.776 23 HH22 ARG 3 HH22 ARG 3 13.218 7.449 -8.132 24 H GLN 4 H GLN 4 8.437 9.835 -1.810 25 HA GLN 4 HA GLN 4 9.544 9.489 0.763 26 HB2 GLN 4 HB2 GLN 4 9.701 11.614 -0.453 27 HB3 GLN 4 HB3 GLN 4 7.959 11.822 -0.331 28 HG2 GLN 4 HG2 GLN 4 8.602 11.514 2.277 29 HG3 GLN 4 HG3 GLN 4 10.065 12.283 1.664 30 HE21 GLN 4 HE21 GLN 4 7.103 12.842 2.973 31 HE22 GLN 4 HE22 GLN 4 6.858 14.472 2.454 32 H ALA 5 H ALA 5 6.211 10.099 -0.296 33 HA ALA 5 HA ALA 5 5.002 10.253 2.207 34 HB1 ALA 5 HB1 ALA 5 2.904 9.703 1.033 35 HB2 ALA 5 HB2 ALA 5 3.840 9.276 -0.399 36 HB3 ALA 5 HB3 ALA 5 3.846 10.937 0.196 37 H LYS 6 H LYS 6 5.604 7.418 0.149 38 HA LYS 6 HA LYS 6 4.258 5.595 1.850 39 HB2 LYS 6 HB2 LYS 6 4.670 5.042 -0.493 40 HB3 LYS 6 HB3 LYS 6 6.406 5.030 -0.196 41 HG2 LYS 6 HG2 LYS 6 5.517 2.769 -0.264 42 HG3 LYS 6 HG3 LYS 6 6.140 3.153 1.342 43 HD2 LYS 6 HD2 LYS 6 3.698 3.819 1.877 44 HD3 LYS 6 HD3 LYS 6 3.292 2.897 0.430 45 HE2 LYS 6 HE2 LYS 6 3.058 1.361 2.172 46 HE3 LYS 6 HE3 LYS 6 4.642 0.997 1.491 47 HZ1 LYS 6 HZ1 LYS 6 4.080 2.189 4.090 48 H ARG 7 H ARG 7 7.721 6.427 1.548 49 HA ARG 7 HA ARG 7 8.740 4.552 3.321 50 HB2 ARG 7 HB2 ARG 7 9.667 7.383 2.820 51 HB3 ARG 7 HB3 ARG 7 10.560 6.232 3.800 52 HG2 ARG 7 HG2 ARG 7 10.596 4.724 1.780 53 HG3 ARG 7 HG3 ARG 7 9.994 6.101 0.857 54 HD2 ARG 7 HD2 ARG 7 11.952 7.414 1.645 55 HD3 ARG 7 HD3 ARG 7 12.567 5.956 2.424 56 HE ARG 7 HE ARG 7 13.155 5.114 0.358 57 HH11 ARG 7 HH11 ARG 7 11.381 8.106 -0.039 58 HH12 ARG 7 HH12 ARG 7 11.631 8.169 -1.748 59 HH21 ARG 7 HH21 ARG 7 13.454 5.185 -1.905 60 HH22 ARG 7 HH22 ARG 7 12.794 6.504 -2.814 61 H ASN 8 H ASN 8 7.557 7.815 4.056 62 HA ASN 8 HA ASN 8 7.965 7.689 6.845 63 HB2 ASN 8 HB2 ASN 8 7.612 9.778 5.515 64 HB3 ASN 8 HB3 ASN 8 5.917 9.339 5.344 65 HD21 ASN 8 HD21 ASN 8 7.947 11.252 6.990 66 HD22 ASN 8 HD22 ASN 8 7.063 11.450 8.461 67 H ARG 9 H ARG 9 5.122 7.016 4.829 68 HA ARG 9 HA ARG 9 3.352 6.450 6.952 69 HB2 ARG 9 HB2 ARG 9 2.512 7.009 4.756 70 HB3 ARG 9 HB3 ARG 9 3.282 5.591 4.057 71 HG2 ARG 9 HG2 ARG 9 1.804 4.129 5.253 72 HG3 ARG 9 HG3 ARG 9 1.114 5.486 6.143 73 HD2 ARG 9 HD2 ARG 9 0.939 5.096 3.154 74 HD3 ARG 9 HD3 ARG 9 -0.335 4.701 4.304 75 HE ARG 9 HE ARG 9 -0.816 6.946 4.531 76 HH11 ARG 9 HH11 ARG 9 2.044 6.566 2.538 77 HH12 ARG 9 HH12 ARG 9 2.134 8.247 2.141 78 HH21 ARG 9 HH21 ARG 9 -0.689 9.155 3.995 79 HH22 ARG 9 HH22 ARG 9 0.585 9.716 2.964 80 H ASP 10 H ASP 10 5.430 4.331 4.994 81 HA ASP 10 HA ASP 10 4.502 1.867 5.886 82 HB2 ASP 10 HB2 ASP 10 7.256 2.733 5.003 83 HB3 ASP 10 HB3 ASP 10 6.880 1.067 5.409 84 H ARG 11 H ARG 11 6.922 4.011 7.343 85 HA ARG 11 HA ARG 11 7.592 2.187 9.441 86 HB2 ARG 11 HB2 ARG 11 8.059 5.171 9.292 87 HB3 ARG 11 HB3 ARG 11 8.817 4.070 10.432 88 HG2 ARG 11 HG2 ARG 11 9.807 2.877 8.453 89 HG3 ARG 11 HG3 ARG 11 9.223 4.212 7.459 90 HD2 ARG 11 HD2 ARG 11 10.492 5.769 8.956 91 HD3 ARG 11 HD3 ARG 11 11.189 4.353 9.740 92 HE ARG 11 HE ARG 11 12.576 4.076 7.941 93 HH11 ARG 11 HH11 ARG 11 10.083 6.382 7.094 94 HH12 ARG 11 HH12 ARG 11 10.766 6.738 5.545 95 HH21 ARG 11 HH21 ARG 11 13.466 4.539 5.890 96 HH22 ARG 11 HH22 ARG 11 12.680 5.685 4.855 97 H ARG 12 H ARG 12 5.775 5.269 9.475 98 HA ARG 12 HA ARG 12 5.003 5.126 12.164 99 HB2 ARG 12 HB2 ARG 12 3.548 6.475 9.882 100 HB3 ARG 12 HB3 ARG 12 3.276 6.782 11.589 101 HG2 ARG 12 HG2 ARG 12 5.814 7.348 10.065 102 HG3 ARG 12 HG3 ARG 12 4.624 8.534 10.594 103 HD2 ARG 12 HD2 ARG 12 6.320 8.674 12.193 104 HD3 ARG 12 HD3 ARG 12 5.089 7.675 12.960 105 HE ARG 12 HE ARG 12 6.939 6.017 11.640 106 HH11 ARG 12 HH11 ARG 12 6.752 8.121 14.429 107 HH12 ARG 12 HH12 ARG 12 7.961 7.256 15.315 108 HH21 ARG 12 HH21 ARG 12 8.534 4.884 12.804 109 HH22 ARG 12 HH22 ARG 12 8.975 5.417 14.392 110 H LYS 13 H LYS 13 3.421 3.936 9.250 111 HA LYS 13 HA LYS 13 1.016 3.115 10.447 112 HB2 LYS 13 HB2 LYS 13 1.164 3.311 8.049 113 HB3 LYS 13 HB3 LYS 13 2.439 2.101 7.985 114 HG2 LYS 13 HG2 LYS 13 0.318 1.186 7.248 115 HG3 LYS 13 HG3 LYS 13 0.874 0.389 8.720 116 HD2 LYS 13 HD2 LYS 13 -0.611 2.150 9.925 117 HD3 LYS 13 HD3 LYS 13 -1.376 2.329 8.344 118 HE2 LYS 13 HE2 LYS 13 -2.625 0.719 9.609 119 HE3 LYS 13 HE3 LYS 13 -1.765 -0.127 8.322 120 HZ1 LYS 13 HZ1 LYS 13 -0.074 -0.668 10.118 121 H ARG 14 H ARG 14 4.076 1.388 9.907 122 HA ARG 14 HA ARG 14 3.255 -1.147 10.737 123 HB2 ARG 14 HB2 ARG 14 5.430 -0.591 9.631 124 HB3 ARG 14 HB3 ARG 14 5.990 0.069 11.162 125 HG2 ARG 14 HG2 ARG 14 6.842 -2.169 10.844 126 HG3 ARG 14 HG3 ARG 14 5.716 -2.132 12.202 127 HD2 ARG 14 HD2 ARG 14 3.944 -3.002 10.744 128 HD3 ARG 14 HD3 ARG 14 5.083 -3.053 9.399 129 HE ARG 14 HE ARG 14 5.835 -5.039 10.203 130 HH11 ARG 14 HH11 ARG 14 4.300 -3.347 12.862 131 HH12 ARG 14 HH12 ARG 14 4.543 -4.642 13.982 132 HH21 ARG 14 HH21 ARG 14 6.141 -6.740 11.685 133 HH22 ARG 14 HH22 ARG 14 5.584 -6.569 13.315 134 H GLU 15 H GLU 15 4.632 1.513 12.658 135 HA GLU 15 HA GLU 15 4.609 0.132 15.130 136 HB2 GLU 15 HB2 GLU 15 5.988 2.133 14.698 137 HB3 GLU 15 HB3 GLU 15 4.533 3.108 14.593 138 HG2 GLU 15 HG2 GLU 15 5.314 1.583 17.063 139 HG3 GLU 15 HG3 GLU 15 5.806 3.246 16.754 140 H ARG 16 H ARG 16 2.286 2.279 13.550 141 HA ARG 16 HA ARG 16 0.479 2.570 15.660 142 HB2 ARG 16 HB2 ARG 16 0.454 3.922 13.589 143 HB3 ARG 16 HB3 ARG 16 -0.109 2.518 12.695 144 HG2 ARG 16 HG2 ARG 16 -1.978 3.922 13.132 145 HG3 ARG 16 HG3 ARG 16 -2.131 2.484 14.140 146 HD2 ARG 16 HD2 ARG 16 -2.692 4.510 15.390 147 HD3 ARG 16 HD3 ARG 16 -1.270 3.712 16.061 148 HE ARG 16 HE ARG 16 -0.122 5.631 15.669 149 HH11 ARG 16 HH11 ARG 16 -2.817 5.561 13.426 150 HH12 ARG 16 HH12 ARG 16 -2.426 7.092 12.724 151 HH21 ARG 16 HH21 ARG 16 0.372 7.651 14.748 152 HH22 ARG 16 HH22 ARG 16 -0.621 8.282 13.476 153 H ASP 17 H ASP 17 0.447 0.239 12.969 154 HA ASP 17 HA ASP 17 -1.824 -1.175 13.985 155 HB2 ASP 17 HB2 ASP 17 0.176 -1.888 11.832 156 HB3 ASP 17 HB3 ASP 17 -1.254 -2.847 12.202 157 HN1 NH2 18 HN1 NH2 18 1.539 -2.255 13.524 158 HN2 NH2 18 HN2 NH2 18 1.556 -3.335 14.874 Start of MODEL 4 1 H1 ACE 1 H1 ACE 1 6.937 13.572 -3.483 2 H2 ACE 1 H2 ACE 1 8.415 12.643 -3.745 3 H3 ACE 1 H3 ACE 1 8.008 13.206 -2.129 4 H THR 2 H THR 2 6.850 11.230 -4.780 5 HA THR 2 HA THR 2 4.913 9.858 -3.275 6 HB THR 2 HB THR 2 6.452 8.942 -5.708 7 HG1 THR 2 HG1 THR 2 3.878 10.148 -5.431 8 HG21 THR 2 HG21 THR 2 5.539 6.963 -4.855 9 HG22 THR 2 HG22 THR 2 4.317 7.513 -6.001 10 HG23 THR 2 HG23 THR 2 4.086 7.774 -4.272 11 H ARG 3 H ARG 3 8.342 9.187 -3.828 12 HA ARG 3 HA ARG 3 8.420 6.635 -2.636 13 HB2 ARG 3 HB2 ARG 3 10.570 8.716 -3.032 14 HB3 ARG 3 HB3 ARG 3 10.892 7.132 -2.349 15 HG2 ARG 3 HG2 ARG 3 11.479 7.071 -4.649 16 HG3 ARG 3 HG3 ARG 3 10.011 6.119 -4.447 17 HD2 ARG 3 HD2 ARG 3 9.967 7.557 -6.457 18 HD3 ARG 3 HD3 ARG 3 8.666 7.914 -5.326 19 HE ARG 3 HE ARG 3 9.485 10.030 -5.179 20 HH11 ARG 3 HH11 ARG 3 12.117 7.975 -6.252 21 HH12 ARG 3 HH12 ARG 3 13.254 9.277 -6.329 22 HH21 ARG 3 HH21 ARG 3 10.989 11.728 -5.289 23 HH22 ARG 3 HH22 ARG 3 12.615 11.404 -5.789 24 H GLN 4 H GLN 4 9.217 9.845 -1.320 25 HA GLN 4 HA GLN 4 9.821 8.980 1.286 26 HB2 GLN 4 HB2 GLN 4 10.452 11.201 0.423 27 HB3 GLN 4 HB3 GLN 4 8.759 11.667 0.388 28 HG2 GLN 4 HG2 GLN 4 9.815 12.610 2.323 29 HG3 GLN 4 HG3 GLN 4 8.639 11.400 2.818 30 HE21 GLN 4 HE21 GLN 4 11.546 10.100 1.534 31 HE22 GLN 4 HE22 GLN 4 12.284 9.690 3.036 32 H ALA 5 H ALA 5 6.793 10.046 -0.193 33 HA ALA 5 HA ALA 5 5.210 10.114 2.116 34 HB1 ALA 5 HB1 ALA 5 4.464 9.616 -0.757 35 HB2 ALA 5 HB2 ALA 5 4.432 11.150 0.112 36 HB3 ALA 5 HB3 ALA 5 3.295 9.872 0.538 37 H LYS 6 H LYS 6 6.001 7.437 -0.066 38 HA LYS 6 HA LYS 6 4.171 5.573 1.016 39 HB2 LYS 6 HB2 LYS 6 5.106 5.102 -1.130 40 HB3 LYS 6 HB3 LYS 6 6.748 5.194 -0.505 41 HG2 LYS 6 HG2 LYS 6 6.076 2.887 -0.905 42 HG3 LYS 6 HG3 LYS 6 6.378 3.175 0.809 43 HD2 LYS 6 HD2 LYS 6 3.827 3.631 0.926 44 HD3 LYS 6 HD3 LYS 6 3.773 2.775 -0.614 45 HE2 LYS 6 HE2 LYS 6 3.343 1.184 1.104 46 HE3 LYS 6 HE3 LYS 6 4.969 0.877 0.497 47 HZ1 LYS 6 HZ1 LYS 6 5.752 2.146 2.511 48 H ARG 7 H ARG 7 7.655 6.032 1.616 49 HA ARG 7 HA ARG 7 7.961 4.034 3.534 50 HB2 ARG 7 HB2 ARG 7 9.424 6.628 3.102 51 HB3 ARG 7 HB3 ARG 7 9.867 5.528 4.398 52 HG2 ARG 7 HG2 ARG 7 9.910 4.948 1.445 53 HG3 ARG 7 HG3 ARG 7 11.301 5.163 2.509 54 HD2 ARG 7 HD2 ARG 7 10.084 3.188 3.826 55 HD3 ARG 7 HD3 ARG 7 9.468 2.849 2.209 56 HE ARG 7 HE ARG 7 11.534 2.069 1.643 57 HH11 ARG 7 HH11 ARG 7 11.873 4.064 4.507 58 HH12 ARG 7 HH12 ARG 7 13.559 3.719 4.697 59 HH21 ARG 7 HH21 ARG 7 13.757 1.613 1.910 60 HH22 ARG 7 HH22 ARG 7 14.628 2.329 3.225 61 H ASN 8 H ASN 8 7.094 7.450 3.963 62 HA ASN 8 HA ASN 8 6.973 7.394 6.774 63 HB2 ASN 8 HB2 ASN 8 7.105 9.482 5.492 64 HB3 ASN 8 HB3 ASN 8 5.494 9.199 4.847 65 HD21 ASN 8 HD21 ASN 8 7.221 10.798 7.158 66 HD22 ASN 8 HD22 ASN 8 5.952 11.132 8.282 67 H ARG 9 H ARG 9 4.536 6.677 4.304 68 HA ARG 9 HA ARG 9 2.343 6.488 6.095 69 HB2 ARG 9 HB2 ARG 9 2.058 6.819 3.668 70 HB3 ARG 9 HB3 ARG 9 2.686 5.203 3.376 71 HG2 ARG 9 HG2 ARG 9 0.276 5.196 3.224 72 HG3 ARG 9 HG3 ARG 9 0.789 4.257 4.627 73 HD2 ARG 9 HD2 ARG 9 0.376 6.285 6.032 74 HD3 ARG 9 HD3 ARG 9 -0.312 7.065 4.611 75 HE ARG 9 HE ARG 9 -1.587 5.178 6.309 76 HH11 ARG 9 HH11 ARG 9 -1.452 6.242 2.969 77 HH12 ARG 9 HH12 ARG 9 -3.036 5.654 2.593 78 HH21 ARG 9 HH21 ARG 9 -3.668 4.414 5.805 79 HH22 ARG 9 HH22 ARG 9 -4.296 4.619 4.206 80 H ASP 10 H ASP 10 4.377 3.965 4.583 81 HA ASP 10 HA ASP 10 3.138 1.796 5.904 82 HB2 ASP 10 HB2 ASP 10 5.870 2.038 4.636 83 HB3 ASP 10 HB3 ASP 10 5.207 0.526 5.245 84 H ARG 11 H ARG 11 6.100 3.618 6.647 85 HA ARG 11 HA ARG 11 6.885 2.113 8.889 86 HB2 ARG 11 HB2 ARG 11 7.431 4.970 8.093 87 HB3 ARG 11 HB3 ARG 11 8.148 4.229 9.515 88 HG2 ARG 11 HG2 ARG 11 9.378 2.688 8.209 89 HG3 ARG 11 HG3 ARG 11 8.464 3.086 6.753 90 HD2 ARG 11 HD2 ARG 11 10.781 4.087 6.912 91 HD3 ARG 11 HD3 ARG 11 9.472 5.218 6.584 92 HE ARG 11 HE ARG 11 10.010 6.291 8.511 93 HH11 ARG 11 HH11 ARG 11 11.250 3.021 8.772 94 HH12 ARG 11 HH12 ARG 11 11.954 3.289 10.329 95 HH21 ARG 11 HH21 ARG 11 10.947 6.629 10.553 96 HH22 ARG 11 HH22 ARG 11 11.786 5.334 11.338 97 H ARG 12 H ARG 12 4.999 5.115 8.675 98 HA ARG 12 HA ARG 12 4.669 5.569 11.397 99 HB2 ARG 12 HB2 ARG 12 4.039 7.218 9.725 100 HB3 ARG 12 HB3 ARG 12 2.762 6.169 9.128 101 HG2 ARG 12 HG2 ARG 12 1.599 6.368 11.268 102 HG3 ARG 12 HG3 ARG 12 2.881 7.424 11.864 103 HD2 ARG 12 HD2 ARG 12 2.373 9.059 10.146 104 HD3 ARG 12 HD3 ARG 12 1.151 7.992 9.457 105 HE ARG 12 HE ARG 12 0.797 9.785 11.603 106 HH11 ARG 12 HH11 ARG 12 -0.140 6.566 10.577 107 HH12 ARG 12 HH12 ARG 12 -1.596 6.563 11.510 108 HH21 ARG 12 HH21 ARG 12 -1.131 9.776 12.818 109 HH22 ARG 12 HH22 ARG 12 -2.163 8.385 12.779 110 H LYS 13 H LYS 13 2.483 3.773 9.199 111 HA LYS 13 HA LYS 13 0.695 3.008 11.250 112 HB2 LYS 13 HB2 LYS 13 0.596 2.883 8.539 113 HB3 LYS 13 HB3 LYS 13 0.884 1.193 8.932 114 HG2 LYS 13 HG2 LYS 13 -1.410 2.921 9.837 115 HG3 LYS 13 HG3 LYS 13 -1.470 1.514 8.777 116 HD2 LYS 13 HD2 LYS 13 -0.603 1.419 11.665 117 HD3 LYS 13 HD3 LYS 13 -2.244 1.089 11.117 118 HE2 LYS 13 HE2 LYS 13 -1.664 -0.901 10.134 119 HE3 LYS 13 HE3 LYS 13 0.005 -0.403 9.859 120 HZ1 LYS 13 HZ1 LYS 13 -0.824 -0.817 12.620 121 H ARG 14 H ARG 14 3.501 1.352 9.811 122 HA ARG 14 HA ARG 14 3.269 -1.166 10.901 123 HB2 ARG 14 HB2 ARG 14 5.166 -0.036 9.457 124 HB3 ARG 14 HB3 ARG 14 5.930 0.209 11.017 125 HG2 ARG 14 HG2 ARG 14 5.122 -2.432 9.819 126 HG3 ARG 14 HG3 ARG 14 6.761 -1.800 9.958 127 HD2 ARG 14 HD2 ARG 14 4.926 -2.490 12.251 128 HD3 ARG 14 HD3 ARG 14 6.279 -3.463 11.686 129 HE ARG 14 HE ARG 14 7.173 -0.867 12.343 130 HH11 ARG 14 HH11 ARG 14 6.064 -3.829 13.844 131 HH12 ARG 14 HH12 ARG 14 6.937 -3.558 15.314 132 HH21 ARG 14 HH21 ARG 14 8.316 -0.507 14.285 133 HH22 ARG 14 HH22 ARG 14 8.215 -1.669 15.566 134 H GLU 15 H GLU 15 4.685 1.711 12.422 135 HA GLU 15 HA GLU 15 5.314 0.570 14.912 136 HB2 GLU 15 HB2 GLU 15 4.640 3.422 14.163 137 HB3 GLU 15 HB3 GLU 15 5.308 2.939 15.718 138 HG2 GLU 15 HG2 GLU 15 7.344 2.257 14.740 139 HG3 GLU 15 HG3 GLU 15 6.676 2.337 13.115 140 H ARG 16 H ARG 16 2.411 2.190 13.714 141 HA ARG 16 HA ARG 16 0.957 2.215 16.130 142 HB2 ARG 16 HB2 ARG 16 -0.075 2.126 13.289 143 HB3 ARG 16 HB3 ARG 16 -1.023 2.555 14.704 144 HG2 ARG 16 HG2 ARG 16 1.422 4.075 13.840 145 HG3 ARG 16 HG3 ARG 16 -0.210 4.473 13.305 146 HD2 ARG 16 HD2 ARG 16 0.819 4.457 16.143 147 HD3 ARG 16 HD3 ARG 16 0.394 5.872 15.181 148 HE ARG 16 HE ARG 16 -1.369 4.306 16.718 149 HH11 ARG 16 HH11 ARG 16 -1.220 6.036 13.673 150 HH12 ARG 16 HH12 ARG 16 -2.939 6.178 13.533 151 HH21 ARG 16 HH21 ARG 16 -3.629 4.502 16.522 152 HH22 ARG 16 HH22 ARG 16 -4.303 5.313 15.150 153 H ASP 17 H ASP 17 1.327 -0.242 13.618 154 HA ASP 17 HA ASP 17 -0.777 -1.955 14.352 155 HB2 ASP 17 HB2 ASP 17 1.905 -2.787 13.213 156 HB3 ASP 17 HB3 ASP 17 0.413 -3.711 13.151 157 HN1 NH2 18 HN1 NH2 18 2.646 -1.980 15.301 158 HN2 NH2 18 HN2 NH2 18 2.430 -2.939 16.724 Start of MODEL 5 1 H1 ACE 1 H1 ACE 1 7.973 12.440 -3.645 2 H2 ACE 1 H2 ACE 1 7.261 13.263 -2.255 3 H3 ACE 1 H3 ACE 1 6.418 13.261 -3.797 4 H THR 2 H THR 2 6.269 10.930 -4.691 5 HA THR 2 HA THR 2 4.478 9.641 -2.939 6 HB THR 2 HB THR 2 4.284 9.467 -5.379 7 HG1 THR 2 HG1 THR 2 3.305 7.618 -5.058 8 HG21 THR 2 HG21 THR 2 5.731 8.093 -6.698 9 HG22 THR 2 HG22 THR 2 6.626 7.569 -5.272 10 HG23 THR 2 HG23 THR 2 6.741 9.241 -5.822 11 H ARG 3 H ARG 3 7.854 8.954 -3.789 12 HA ARG 3 HA ARG 3 8.041 6.498 -2.396 13 HB2 ARG 3 HB2 ARG 3 9.664 7.259 -4.130 14 HB3 ARG 3 HB3 ARG 3 10.272 8.451 -2.989 15 HG2 ARG 3 HG2 ARG 3 10.825 6.564 -1.442 16 HG3 ARG 3 HG3 ARG 3 10.406 5.455 -2.748 17 HD2 ARG 3 HD2 ARG 3 12.767 5.734 -2.783 18 HD3 ARG 3 HD3 ARG 3 12.115 6.618 -4.161 19 HE ARG 3 HE ARG 3 12.321 8.421 -2.057 20 HH11 ARG 3 HH11 ARG 3 14.468 6.466 -4.007 21 HH12 ARG 3 HH12 ARG 3 15.802 7.560 -3.862 22 HH21 ARG 3 HH21 ARG 3 14.084 9.861 -1.859 23 HH22 ARG 3 HH22 ARG 3 15.585 9.490 -2.640 24 H GLN 4 H GLN 4 8.715 9.844 -1.455 25 HA GLN 4 HA GLN 4 9.805 9.284 1.085 26 HB2 GLN 4 HB2 GLN 4 10.030 11.454 -0.115 27 HB3 GLN 4 HB3 GLN 4 8.329 11.768 0.194 28 HG2 GLN 4 HG2 GLN 4 10.043 11.177 2.534 29 HG3 GLN 4 HG3 GLN 4 10.275 12.726 1.727 30 HE21 GLN 4 HE21 GLN 4 9.067 14.336 2.420 31 HE22 GLN 4 HE22 GLN 4 7.566 14.195 3.264 32 H ALA 5 H ALA 5 6.535 10.343 0.164 33 HA ALA 5 HA ALA 5 5.408 10.186 2.735 34 HB1 ALA 5 HB1 ALA 5 4.072 9.927 0.039 35 HB2 ALA 5 HB2 ALA 5 4.341 11.419 0.940 36 HB3 ALA 5 HB3 ALA 5 3.236 10.195 1.569 37 H LYS 6 H LYS 6 5.652 7.759 0.153 38 HA LYS 6 HA LYS 6 4.041 5.803 1.373 39 HB2 LYS 6 HB2 LYS 6 4.705 5.644 -0.976 40 HB3 LYS 6 HB3 LYS 6 6.385 5.428 -0.502 41 HG2 LYS 6 HG2 LYS 6 4.302 3.531 0.486 42 HG3 LYS 6 HG3 LYS 6 4.945 3.372 -1.149 43 HD2 LYS 6 HD2 LYS 6 7.010 2.742 -0.426 44 HD3 LYS 6 HD3 LYS 6 6.901 3.683 1.060 45 HE2 LYS 6 HE2 LYS 6 4.928 1.585 1.038 46 HE3 LYS 6 HE3 LYS 6 6.539 0.927 0.755 47 HZ1 LYS 6 HZ1 LYS 6 7.127 2.316 2.841 48 H ARG 7 H ARG 7 7.547 6.360 1.526 49 HA ARG 7 HA ARG 7 8.205 4.236 3.241 50 HB2 ARG 7 HB2 ARG 7 9.460 6.879 2.603 51 HB3 ARG 7 HB3 ARG 7 10.070 5.968 3.975 52 HG2 ARG 7 HG2 ARG 7 10.685 4.134 2.581 53 HG3 ARG 7 HG3 ARG 7 9.862 4.847 1.192 54 HD2 ARG 7 HD2 ARG 7 11.470 6.510 0.935 55 HD3 ARG 7 HD3 ARG 7 12.064 6.327 2.583 56 HE ARG 7 HE ARG 7 13.569 4.838 1.773 57 HH11 ARG 7 HH11 ARG 7 10.829 4.786 -0.422 58 HH12 ARG 7 HH12 ARG 7 11.572 3.656 -1.501 59 HH21 ARG 7 HH21 ARG 7 14.526 3.358 0.343 60 HH22 ARG 7 HH22 ARG 7 13.665 2.847 -1.071 61 H ASN 8 H ASN 8 7.203 7.552 3.881 62 HA ASN 8 HA ASN 8 7.399 7.538 6.677 63 HB2 ASN 8 HB2 ASN 8 5.892 9.159 4.660 64 HB3 ASN 8 HB3 ASN 8 5.514 9.367 6.360 65 HD21 ASN 8 HD21 ASN 8 6.557 10.985 7.269 66 HD22 ASN 8 HD22 ASN 8 8.135 11.547 6.846 67 H ARG 9 H ARG 9 4.768 6.615 4.507 68 HA ARG 9 HA ARG 9 2.822 6.184 6.528 69 HB2 ARG 9 HB2 ARG 9 3.024 5.224 3.677 70 HB3 ARG 9 HB3 ARG 9 1.643 4.883 4.708 71 HG2 ARG 9 HG2 ARG 9 1.173 7.247 4.918 72 HG3 ARG 9 HG3 ARG 9 2.605 7.638 3.964 73 HD2 ARG 9 HD2 ARG 9 0.578 7.746 2.601 74 HD3 ARG 9 HD3 ARG 9 1.660 6.472 2.042 75 HE ARG 9 HE ARG 9 0.014 4.966 2.476 76 HH11 ARG 9 HH11 ARG 9 -0.674 7.854 4.335 77 HH12 ARG 9 HH12 ARG 9 -2.157 7.233 4.978 78 HH21 ARG 9 HH21 ARG 9 -1.937 4.157 3.330 79 HH22 ARG 9 HH22 ARG 9 -2.874 5.138 4.409 80 H ASP 10 H ASP 10 5.033 3.976 4.809 81 HA ASP 10 HA ASP 10 4.040 1.579 5.844 82 HB2 ASP 10 HB2 ASP 10 6.838 2.291 4.951 83 HB3 ASP 10 HB3 ASP 10 6.335 0.657 5.365 84 H ARG 11 H ARG 11 6.674 3.633 7.068 85 HA ARG 11 HA ARG 11 7.219 1.959 9.305 86 HB2 ARG 11 HB2 ARG 11 8.684 3.738 10.074 87 HB3 ARG 11 HB3 ARG 11 8.903 3.476 8.350 88 HG2 ARG 11 HG2 ARG 11 7.540 5.434 7.863 89 HG3 ARG 11 HG3 ARG 11 7.284 5.692 9.590 90 HD2 ARG 11 HD2 ARG 11 9.742 5.926 9.863 91 HD3 ARG 11 HD3 ARG 11 9.910 5.806 8.111 92 HE ARG 11 HE ARG 11 9.349 8.004 7.982 93 HH11 ARG 11 HH11 ARG 11 8.078 6.772 11.009 94 HH12 ARG 11 HH12 ARG 11 7.460 8.309 11.512 95 HH21 ARG 11 HH21 ARG 11 8.540 10.020 8.663 96 HH22 ARG 11 HH22 ARG 11 7.719 10.148 10.182 97 H ARG 12 H ARG 12 5.340 4.966 8.963 98 HA ARG 12 HA ARG 12 4.773 5.285 11.705 99 HB2 ARG 12 HB2 ARG 12 4.453 7.042 9.961 100 HB3 ARG 12 HB3 ARG 12 3.059 6.149 9.370 101 HG2 ARG 12 HG2 ARG 12 2.439 6.389 12.000 102 HG3 ARG 12 HG3 ARG 12 3.335 7.882 11.719 103 HD2 ARG 12 HD2 ARG 12 0.993 8.276 11.322 104 HD3 ARG 12 HD3 ARG 12 1.864 8.358 9.790 105 HE ARG 12 HE ARG 12 0.947 5.747 10.089 106 HH11 ARG 12 HH11 ARG 12 -0.414 8.948 9.701 107 HH12 ARG 12 HH12 ARG 12 -1.841 8.378 8.904 108 HH21 ARG 12 HH21 ARG 12 -0.931 5.001 9.041 109 HH22 ARG 12 HH22 ARG 12 -2.136 6.135 8.529 110 H LYS 13 H LYS 13 3.042 3.600 9.114 111 HA LYS 13 HA LYS 13 0.771 2.912 10.635 112 HB2 LYS 13 HB2 LYS 13 0.696 2.886 8.217 113 HB3 LYS 13 HB3 LYS 13 1.928 1.633 8.158 114 HG2 LYS 13 HG2 LYS 13 -0.296 0.730 7.748 115 HG3 LYS 13 HG3 LYS 13 0.411 0.060 9.219 116 HD2 LYS 13 HD2 LYS 13 -0.872 1.999 10.394 117 HD3 LYS 13 HD3 LYS 13 -1.826 2.024 8.911 118 HE2 LYS 13 HE2 LYS 13 -2.899 0.615 10.560 119 HE3 LYS 13 HE3 LYS 13 -2.319 -0.370 9.217 120 HZ1 LYS 13 HZ1 LYS 13 -0.352 -0.859 10.726 121 H ARG 14 H ARG 14 3.752 1.087 9.921 122 HA ARG 14 HA ARG 14 2.954 -1.304 11.167 123 HB2 ARG 14 HB2 ARG 14 5.293 -1.935 11.180 124 HB3 ARG 14 HB3 ARG 14 4.883 -1.168 9.654 125 HG2 ARG 14 HG2 ARG 14 5.938 0.891 10.375 126 HG3 ARG 14 HG3 ARG 14 6.293 0.181 11.949 127 HD2 ARG 14 HD2 ARG 14 7.356 -0.765 9.287 128 HD3 ARG 14 HD3 ARG 14 8.257 0.150 10.493 129 HE ARG 14 HE ARG 14 7.866 -2.646 10.449 130 HH11 ARG 14 HH11 ARG 14 8.043 0.044 12.686 131 HH12 ARG 14 HH12 ARG 14 8.528 -0.942 14.022 132 HH21 ARG 14 HH21 ARG 14 8.507 -3.936 12.215 133 HH22 ARG 14 HH22 ARG 14 8.797 -3.198 13.755 134 H GLU 15 H GLU 15 4.471 1.590 12.495 135 HA GLU 15 HA GLU 15 5.093 0.509 15.033 136 HB2 GLU 15 HB2 GLU 15 4.632 3.356 14.142 137 HB3 GLU 15 HB3 GLU 15 5.180 2.919 15.753 138 HG2 GLU 15 HG2 GLU 15 6.637 2.214 13.217 139 HG3 GLU 15 HG3 GLU 15 6.989 3.626 14.210 140 H ARG 16 H ARG 16 2.303 2.395 13.884 141 HA ARG 16 HA ARG 16 1.008 2.490 16.387 142 HB2 ARG 16 HB2 ARG 16 0.032 2.909 13.575 143 HB3 ARG 16 HB3 ARG 16 -1.049 3.024 14.959 144 HG2 ARG 16 HG2 ARG 16 0.422 4.777 15.910 145 HG3 ARG 16 HG3 ARG 16 1.391 4.710 14.436 146 HD2 ARG 16 HD2 ARG 16 -0.259 5.659 13.141 147 HD3 ARG 16 HD3 ARG 16 -1.553 5.145 14.223 148 HE ARG 16 HE ARG 16 -0.176 7.614 14.295 149 HH11 ARG 16 HH11 ARG 16 -1.556 5.190 16.417 150 HH12 ARG 16 HH12 ARG 16 -1.832 6.304 17.713 151 HH21 ARG 16 HH21 ARG 16 -0.550 9.077 16.013 152 HH22 ARG 16 HH22 ARG 16 -1.264 8.506 17.484 153 H ASP 17 H ASP 17 0.490 0.332 13.593 154 HA ASP 17 HA ASP 17 -1.555 -1.177 14.885 155 HB2 ASP 17 HB2 ASP 17 0.186 -1.872 12.512 156 HB3 ASP 17 HB3 ASP 17 -1.175 -2.844 13.061 157 HN1 NH2 18 HN1 NH2 18 1.897 -1.798 14.329 158 HN2 NH2 18 HN2 NH2 18 2.049 -3.018 15.543 Start of MODEL 6 1 H1 ACE 1 H1 ACE 1 6.321 13.149 -3.463 2 H2 ACE 1 H2 ACE 1 7.827 12.258 -3.695 3 H3 ACE 1 H3 ACE 1 7.310 12.698 -2.073 4 H THR 2 H THR 2 6.785 10.665 -4.810 5 HA THR 2 HA THR 2 4.572 9.265 -3.746 6 HB THR 2 HB THR 2 6.650 8.391 -5.758 7 HG1 THR 2 HG1 THR 2 3.983 9.340 -6.116 8 HG21 THR 2 HG21 THR 2 4.079 7.087 -4.885 9 HG22 THR 2 HG22 THR 2 5.690 6.376 -4.974 10 HG23 THR 2 HG23 THR 2 4.814 6.763 -6.455 11 H ARG 3 H ARG 3 8.041 8.462 -3.803 12 HA ARG 3 HA ARG 3 7.666 6.171 -2.111 13 HB2 ARG 3 HB2 ARG 3 10.209 7.527 -3.024 14 HB3 ARG 3 HB3 ARG 3 10.123 5.977 -2.197 15 HG2 ARG 3 HG2 ARG 3 8.920 6.594 -4.892 16 HG3 ARG 3 HG3 ARG 3 10.416 5.701 -4.606 17 HD2 ARG 3 HD2 ARG 3 9.289 3.881 -3.665 18 HD3 ARG 3 HD3 ARG 3 7.829 4.820 -3.369 19 HE ARG 3 HE ARG 3 7.106 4.201 -5.427 20 HH11 ARG 3 HH11 ARG 3 10.602 3.929 -5.453 21 HH12 ARG 3 HH12 ARG 3 10.660 3.352 -7.084 22 HH21 ARG 3 HH21 ARG 3 7.197 3.441 -7.560 23 HH22 ARG 3 HH22 ARG 3 8.729 3.073 -8.280 24 H GLN 4 H GLN 4 8.867 9.469 -1.689 25 HA GLN 4 HA GLN 4 9.864 9.239 0.904 26 HB2 GLN 4 HB2 GLN 4 10.206 11.276 -0.344 27 HB3 GLN 4 HB3 GLN 4 8.475 11.568 -0.433 28 HG2 GLN 4 HG2 GLN 4 8.433 11.827 2.031 29 HG3 GLN 4 HG3 GLN 4 10.189 11.654 2.044 30 HE21 GLN 4 HE21 GLN 4 7.788 13.845 2.172 31 HE22 GLN 4 HE22 GLN 4 8.599 15.226 1.524 32 H ALA 5 H ALA 5 6.588 9.967 -0.217 33 HA ALA 5 HA ALA 5 5.441 10.165 2.374 34 HB1 ALA 5 HB1 ALA 5 3.311 10.222 1.256 35 HB2 ALA 5 HB2 ALA 5 4.027 9.588 -0.225 36 HB3 ALA 5 HB3 ALA 5 4.462 11.200 0.345 37 H LYS 6 H LYS 6 5.714 7.515 0.029 38 HA LYS 6 HA LYS 6 4.024 5.700 1.346 39 HB2 LYS 6 HB2 LYS 6 4.623 5.223 -0.907 40 HB3 LYS 6 HB3 LYS 6 6.340 5.278 -0.535 41 HG2 LYS 6 HG2 LYS 6 5.580 2.992 -0.861 42 HG3 LYS 6 HG3 LYS 6 6.135 3.247 0.793 43 HD2 LYS 6 HD2 LYS 6 3.595 3.765 1.227 44 HD3 LYS 6 HD3 LYS 6 3.370 2.815 -0.242 45 HE2 LYS 6 HE2 LYS 6 3.184 1.327 1.607 46 HE3 LYS 6 HE3 LYS 6 4.732 1.004 0.826 47 HZ1 LYS 6 HZ1 LYS 6 5.712 2.440 2.649 48 H ARG 7 H ARG 7 7.569 5.976 1.454 49 HA ARG 7 HA ARG 7 7.990 3.947 3.348 50 HB2 ARG 7 HB2 ARG 7 9.671 6.415 2.859 51 HB3 ARG 7 HB3 ARG 7 10.195 4.970 3.713 52 HG2 ARG 7 HG2 ARG 7 9.408 5.114 0.810 53 HG3 ARG 7 HG3 ARG 7 11.053 5.023 1.439 54 HD2 ARG 7 HD2 ARG 7 10.650 2.835 2.338 55 HD3 ARG 7 HD3 ARG 7 8.938 2.934 1.933 56 HE ARG 7 HE ARG 7 10.410 3.249 -0.421 57 HH11 ARG 7 HH11 ARG 7 9.755 0.769 1.963 58 HH12 ARG 7 HH12 ARG 7 9.950 -0.532 0.838 59 HH21 ARG 7 HH21 ARG 7 10.663 1.527 -1.894 60 HH22 ARG 7 HH22 ARG 7 10.466 -0.104 -1.347 61 H ASN 8 H ASN 8 7.374 7.386 3.712 62 HA ASN 8 HA ASN 8 7.754 7.501 6.516 63 HB2 ASN 8 HB2 ASN 8 7.840 9.511 5.141 64 HB3 ASN 8 HB3 ASN 8 6.160 9.290 4.670 65 HD21 ASN 8 HD21 ASN 8 5.042 10.869 5.557 66 HD22 ASN 8 HD22 ASN 8 5.132 11.369 7.208 67 H ARG 9 H ARG 9 4.874 7.037 4.492 68 HA ARG 9 HA ARG 9 2.998 6.989 6.612 69 HB2 ARG 9 HB2 ARG 9 2.896 5.897 3.801 70 HB3 ARG 9 HB3 ARG 9 1.538 5.792 4.910 71 HG2 ARG 9 HG2 ARG 9 2.840 8.372 4.064 72 HG3 ARG 9 HG3 ARG 9 1.398 7.686 3.317 73 HD2 ARG 9 HD2 ARG 9 1.674 8.480 6.215 74 HD3 ARG 9 HD3 ARG 9 0.851 9.417 4.970 75 HE ARG 9 HE ARG 9 -0.247 6.823 5.078 76 HH11 ARG 9 HH11 ARG 9 -0.165 9.800 6.920 77 HH12 ARG 9 HH12 ARG 9 -1.700 9.520 7.669 78 HH21 ARG 9 HH21 ARG 9 -2.270 6.466 6.063 79 HH22 ARG 9 HH22 ARG 9 -2.895 7.630 7.182 80 H ASP 10 H ASP 10 4.702 4.377 4.883 81 HA ASP 10 HA ASP 10 3.473 2.239 6.245 82 HB2 ASP 10 HB2 ASP 10 6.090 2.463 4.761 83 HB3 ASP 10 HB3 ASP 10 5.581 0.959 5.524 84 H ARG 11 H ARG 11 6.419 4.088 6.937 85 HA ARG 11 HA ARG 11 7.320 2.570 9.126 86 HB2 ARG 11 HB2 ARG 11 8.694 4.276 7.991 87 HB3 ARG 11 HB3 ARG 11 7.639 5.538 8.603 88 HG2 ARG 11 HG2 ARG 11 9.136 3.693 10.436 89 HG3 ARG 11 HG3 ARG 11 9.857 5.167 9.793 90 HD2 ARG 11 HD2 ARG 11 8.121 6.507 10.815 91 HD3 ARG 11 HD3 ARG 11 7.289 5.064 11.374 92 HE ARG 11 HE ARG 11 9.394 6.391 12.687 93 HH11 ARG 11 HH11 ARG 11 8.266 3.137 12.010 94 HH12 ARG 11 HH12 ARG 11 9.020 2.456 13.410 95 HH21 ARG 11 HH21 ARG 11 10.371 5.480 14.535 96 HH22 ARG 11 HH22 ARG 11 10.212 3.784 14.844 97 H ARG 12 H ARG 12 5.013 5.225 8.881 98 HA ARG 12 HA ARG 12 4.606 5.644 11.634 99 HB2 ARG 12 HB2 ARG 12 3.886 7.224 9.878 100 HB3 ARG 12 HB3 ARG 12 2.682 6.065 9.337 101 HG2 ARG 12 HG2 ARG 12 1.661 7.795 10.685 102 HG3 ARG 12 HG3 ARG 12 1.545 6.232 11.493 103 HD2 ARG 12 HD2 ARG 12 2.144 7.966 13.083 104 HD3 ARG 12 HD3 ARG 12 3.471 6.822 12.893 105 HE ARG 12 HE ARG 12 3.849 8.978 11.126 106 HH11 ARG 12 HH11 ARG 12 3.940 8.266 14.552 107 HH12 ARG 12 HH12 ARG 12 5.089 9.512 14.905 108 HH21 ARG 12 HH21 ARG 12 5.360 10.622 11.597 109 HH22 ARG 12 HH22 ARG 12 5.893 10.851 13.229 110 H LYS 13 H LYS 13 2.988 3.520 9.293 111 HA LYS 13 HA LYS 13 1.051 2.571 11.134 112 HB2 LYS 13 HB2 LYS 13 1.916 1.607 8.426 113 HB3 LYS 13 HB3 LYS 13 0.698 0.763 9.369 114 HG2 LYS 13 HG2 LYS 13 -0.388 3.161 9.491 115 HG3 LYS 13 HG3 LYS 13 0.569 3.415 8.032 116 HD2 LYS 13 HD2 LYS 13 -1.434 2.651 7.165 117 HD3 LYS 13 HD3 LYS 13 -0.492 1.163 7.264 118 HE2 LYS 13 HE2 LYS 13 -2.471 2.096 9.345 119 HE3 LYS 13 HE3 LYS 13 -2.822 0.919 8.082 120 HZ1 LYS 13 HZ1 LYS 13 -1.508 -0.651 9.196 121 H ARG 14 H ARG 14 4.171 1.182 10.048 122 HA ARG 14 HA ARG 14 3.885 -1.332 11.138 123 HB2 ARG 14 HB2 ARG 14 6.323 -1.428 11.415 124 HB3 ARG 14 HB3 ARG 14 5.861 -0.754 9.862 125 HG2 ARG 14 HG2 ARG 14 6.351 1.475 10.653 126 HG3 ARG 14 HG3 ARG 14 6.742 0.849 12.254 127 HD2 ARG 14 HD2 ARG 14 8.776 1.266 11.016 128 HD3 ARG 14 HD3 ARG 14 8.572 -0.468 11.256 129 HE ARG 14 HE ARG 14 7.454 0.207 8.784 130 HH11 ARG 14 HH11 ARG 14 10.605 0.103 10.308 131 HH12 ARG 14 HH12 ARG 14 11.446 -0.203 8.826 132 HH21 ARG 14 HH21 ARG 14 8.565 -0.198 6.839 133 HH22 ARG 14 HH22 ARG 14 10.288 -0.374 6.856 134 H GLU 15 H GLU 15 4.751 1.646 12.865 135 HA GLU 15 HA GLU 15 5.103 0.326 15.379 136 HB2 GLU 15 HB2 GLU 15 6.251 2.433 14.875 137 HB3 GLU 15 HB3 GLU 15 4.704 3.256 14.760 138 HG2 GLU 15 HG2 GLU 15 5.710 3.753 16.877 139 HG3 GLU 15 HG3 GLU 15 4.289 2.750 17.135 140 H ARG 16 H ARG 16 2.512 2.425 14.076 141 HA ARG 16 HA ARG 16 0.834 2.031 16.367 142 HB2 ARG 16 HB2 ARG 16 0.743 3.585 13.903 143 HB3 ARG 16 HB3 ARG 16 -0.826 2.931 14.343 144 HG2 ARG 16 HG2 ARG 16 -0.496 5.178 15.231 145 HG3 ARG 16 HG3 ARG 16 -0.696 3.990 16.517 146 HD2 ARG 16 HD2 ARG 16 2.009 4.893 15.564 147 HD3 ARG 16 HD3 ARG 16 1.123 5.748 16.823 148 HE ARG 16 HE ARG 16 2.609 3.365 17.129 149 HH11 ARG 16 HH11 ARG 16 -0.348 4.879 18.246 150 HH12 ARG 16 HH12 ARG 16 -0.362 4.017 19.746 151 HH21 ARG 16 HH21 ARG 16 2.580 2.239 19.110 152 HH22 ARG 16 HH22 ARG 16 1.297 2.523 20.239 153 H ASP 17 H ASP 17 0.445 1.034 12.976 154 HA ASP 17 HA ASP 17 -1.771 -0.632 13.308 155 HB2 ASP 17 HB2 ASP 17 0.479 -0.918 11.293 156 HB3 ASP 17 HB3 ASP 17 -1.110 -1.655 11.167 157 HN1 NH2 18 HN1 NH2 18 1.691 -1.338 13.583 158 HN2 NH2 18 HN2 NH2 18 1.498 -2.919 14.257 Start of MODEL 7 1 H1 ACE 1 H1 ACE 1 6.261 12.007 -4.575 2 H2 ACE 1 H2 ACE 1 6.681 12.719 -3.017 3 H3 ACE 1 H3 ACE 1 4.996 12.634 -3.515 4 H THR 2 H THR 2 5.521 9.995 -4.715 5 HA THR 2 HA THR 2 4.583 8.430 -2.621 6 HB THR 2 HB THR 2 6.098 7.542 -5.080 7 HG1 THR 2 HG1 THR 2 3.292 7.679 -4.585 8 HG21 THR 2 HG21 THR 2 4.514 5.998 -3.040 9 HG22 THR 2 HG22 THR 2 6.134 5.669 -3.656 10 HG23 THR 2 HG23 THR 2 4.729 5.408 -4.689 11 H ARG 3 H ARG 3 7.911 9.049 -3.620 12 HA ARG 3 HA ARG 3 9.286 7.065 -2.321 13 HB2 ARG 3 HB2 ARG 3 10.476 8.560 -3.720 14 HB3 ARG 3 HB3 ARG 3 9.980 9.957 -2.779 15 HG2 ARG 3 HG2 ARG 3 12.309 9.454 -2.393 16 HG3 ARG 3 HG3 ARG 3 11.376 9.203 -0.920 17 HD2 ARG 3 HD2 ARG 3 11.353 6.791 -1.354 18 HD3 ARG 3 HD3 ARG 3 12.293 7.049 -2.824 19 HE ARG 3 HE ARG 3 13.681 8.188 -0.674 20 HH11 ARG 3 HH11 ARG 3 12.742 5.023 -1.835 21 HH12 ARG 3 HH12 ARG 3 14.098 4.221 -1.115 22 HH21 ARG 3 HH21 ARG 3 15.468 7.133 0.269 23 HH22 ARG 3 HH22 ARG 3 15.649 5.420 0.081 24 H GLN 4 H GLN 4 8.977 10.316 -0.857 25 HA GLN 4 HA GLN 4 9.617 9.319 1.737 26 HB2 GLN 4 HB2 GLN 4 10.218 11.592 1.040 27 HB3 GLN 4 HB3 GLN 4 8.515 12.016 0.938 28 HG2 GLN 4 HG2 GLN 4 8.258 11.674 3.326 29 HG3 GLN 4 HG3 GLN 4 9.941 11.165 3.452 30 HE21 GLN 4 HE21 GLN 4 11.250 12.676 4.195 31 HE22 GLN 4 HE22 GLN 4 11.064 14.381 3.986 32 H ALA 5 H ALA 5 6.581 10.288 0.186 33 HA ALA 5 HA ALA 5 4.947 10.254 2.454 34 HB1 ALA 5 HB1 ALA 5 4.139 9.558 -0.363 35 HB2 ALA 5 HB2 ALA 5 4.293 11.196 0.274 36 HB3 ALA 5 HB3 ALA 5 3.078 10.101 0.936 37 H LYS 6 H LYS 6 5.646 7.637 0.146 38 HA LYS 6 HA LYS 6 3.983 5.727 1.421 39 HB2 LYS 6 HB2 LYS 6 4.557 5.379 -0.881 40 HB3 LYS 6 HB3 LYS 6 6.276 5.408 -0.516 41 HG2 LYS 6 HG2 LYS 6 5.533 3.149 -0.943 42 HG3 LYS 6 HG3 LYS 6 6.051 3.319 0.734 43 HD2 LYS 6 HD2 LYS 6 3.520 3.791 1.168 44 HD3 LYS 6 HD3 LYS 6 3.298 2.977 -0.383 45 HE2 LYS 6 HE2 LYS 6 3.087 1.328 1.320 46 HE3 LYS 6 HE3 LYS 6 4.642 1.069 0.528 47 HZ1 LYS 6 HZ1 LYS 6 5.633 2.281 2.470 48 H ARG 7 H ARG 7 7.525 6.157 1.495 49 HA ARG 7 HA ARG 7 8.071 4.045 3.243 50 HB2 ARG 7 HB2 ARG 7 9.565 6.636 2.824 51 HB3 ARG 7 HB3 ARG 7 10.178 5.300 3.788 52 HG2 ARG 7 HG2 ARG 7 10.065 3.851 1.794 53 HG3 ARG 7 HG3 ARG 7 9.553 5.245 0.843 54 HD2 ARG 7 HD2 ARG 7 11.944 4.851 0.585 55 HD3 ARG 7 HD3 ARG 7 11.645 6.390 1.389 56 HE ARG 7 HE ARG 7 12.825 5.605 3.165 57 HH11 ARG 7 HH11 ARG 7 11.678 2.827 1.363 58 HH12 ARG 7 HH12 ARG 7 12.432 1.681 2.419 59 HH21 ARG 7 HH21 ARG 7 13.817 4.091 4.542 60 HH22 ARG 7 HH22 ARG 7 13.646 2.397 4.222 61 H ASN 8 H ASN 8 7.235 7.407 3.941 62 HA ASN 8 HA ASN 8 7.654 7.255 6.737 63 HB2 ASN 8 HB2 ASN 8 7.599 9.386 5.512 64 HB3 ASN 8 HB3 ASN 8 5.892 9.146 5.161 65 HD21 ASN 8 HD21 ASN 8 8.011 10.683 7.142 66 HD22 ASN 8 HD22 ASN 8 6.977 10.986 8.492 67 H ARG 9 H ARG 9 4.744 6.837 4.732 68 HA ARG 9 HA ARG 9 2.967 6.553 6.926 69 HB2 ARG 9 HB2 ARG 9 2.720 5.813 4.021 70 HB3 ARG 9 HB3 ARG 9 1.422 5.563 5.180 71 HG2 ARG 9 HG2 ARG 9 1.345 7.937 5.653 72 HG3 ARG 9 HG3 ARG 9 2.697 8.219 4.555 73 HD2 ARG 9 HD2 ARG 9 0.023 7.068 3.768 74 HD3 ARG 9 HD3 ARG 9 0.510 8.747 3.540 75 HE ARG 9 HE ARG 9 2.408 7.064 2.325 76 HH11 ARG 9 HH11 ARG 9 -0.900 8.119 1.913 77 HH12 ARG 9 HH12 ARG 9 -0.882 7.918 0.193 78 HH21 ARG 9 HH21 ARG 9 2.439 6.801 0.062 79 HH22 ARG 9 HH22 ARG 9 1.020 7.167 -0.861 80 H ASP 10 H ASP 10 4.610 4.120 4.887 81 HA ASP 10 HA ASP 10 3.324 1.889 6.014 82 HB2 ASP 10 HB2 ASP 10 5.954 2.189 4.581 83 HB3 ASP 10 HB3 ASP 10 5.416 0.632 5.205 84 H ARG 11 H ARG 11 6.440 3.402 6.861 85 HA ARG 11 HA ARG 11 6.979 1.611 8.999 86 HB2 ARG 11 HB2 ARG 11 7.989 4.430 8.557 87 HB3 ARG 11 HB3 ARG 11 8.646 3.290 9.723 88 HG2 ARG 11 HG2 ARG 11 9.083 1.759 7.739 89 HG3 ARG 11 HG3 ARG 11 8.754 3.163 6.727 90 HD2 ARG 11 HD2 ARG 11 11.089 3.137 6.996 91 HD3 ARG 11 HD3 ARG 11 10.510 4.380 8.102 92 HE ARG 11 HE ARG 11 11.422 3.177 9.798 93 HH11 ARG 11 HH11 ARG 11 10.764 0.948 7.173 94 HH12 ARG 11 HH12 ARG 11 11.432 -0.415 8.004 95 HH21 ARG 11 HH21 ARG 11 12.314 1.375 10.874 96 HH22 ARG 11 HH22 ARG 11 12.315 -0.173 10.098 97 H ARG 12 H ARG 12 5.298 4.677 8.742 98 HA ARG 12 HA ARG 12 4.909 5.155 11.500 99 HB2 ARG 12 HB2 ARG 12 4.561 6.860 9.731 100 HB3 ARG 12 HB3 ARG 12 3.157 5.969 9.165 101 HG2 ARG 12 HG2 ARG 12 2.057 7.444 10.453 102 HG3 ARG 12 HG3 ARG 12 2.473 6.309 11.737 103 HD2 ARG 12 HD2 ARG 12 4.409 7.631 12.333 104 HD3 ARG 12 HD3 ARG 12 4.121 8.717 10.974 105 HE ARG 12 HE ARG 12 2.602 9.826 12.251 106 HH11 ARG 12 HH11 ARG 12 3.094 6.668 13.689 107 HH12 ARG 12 HH12 ARG 12 2.037 6.982 15.023 108 HH21 ARG 12 HH21 ARG 12 1.201 10.218 13.999 109 HH22 ARG 12 HH22 ARG 12 0.958 8.991 15.197 110 H LYS 13 H LYS 13 2.896 3.540 9.046 111 HA LYS 13 HA LYS 13 0.757 2.889 10.773 112 HB2 LYS 13 HB2 LYS 13 1.625 1.993 8.059 113 HB3 LYS 13 HB3 LYS 13 0.381 1.078 8.893 114 HG2 LYS 13 HG2 LYS 13 0.035 4.015 8.752 115 HG3 LYS 13 HG3 LYS 13 -0.166 3.098 7.260 116 HD2 LYS 13 HD2 LYS 13 -2.310 3.358 8.349 117 HD3 LYS 13 HD3 LYS 13 -1.826 1.666 8.392 118 HE2 LYS 13 HE2 LYS 13 -1.204 3.459 10.704 119 HE3 LYS 13 HE3 LYS 13 -2.826 2.800 10.515 120 HZ1 LYS 13 HZ1 LYS 13 -0.550 0.958 10.528 121 H ARG 14 H ARG 14 3.578 0.986 9.711 122 HA ARG 14 HA ARG 14 2.817 -1.415 10.958 123 HB2 ARG 14 HB2 ARG 14 5.556 -0.352 10.245 124 HB3 ARG 14 HB3 ARG 14 5.275 -1.981 10.846 125 HG2 ARG 14 HG2 ARG 14 4.048 -0.840 8.341 126 HG3 ARG 14 HG3 ARG 14 5.479 -1.869 8.393 127 HD2 ARG 14 HD2 ARG 14 4.270 -3.740 9.038 128 HD3 ARG 14 HD3 ARG 14 2.934 -2.782 9.669 129 HE ARG 14 HE ARG 14 1.961 -2.976 7.634 130 HH11 ARG 14 HH11 ARG 14 5.420 -3.308 7.122 131 HH12 ARG 14 HH12 ARG 14 5.264 -3.485 5.407 132 HH21 ARG 14 HH21 ARG 14 1.778 -3.227 5.383 133 HH22 ARG 14 HH22 ARG 14 3.203 -3.442 4.422 134 H GLU 15 H GLU 15 4.577 1.372 12.192 135 HA GLU 15 HA GLU 15 5.254 0.153 14.693 136 HB2 GLU 15 HB2 GLU 15 6.593 1.977 13.801 137 HB3 GLU 15 HB3 GLU 15 5.199 3.052 13.833 138 HG2 GLU 15 HG2 GLU 15 5.152 2.923 16.269 139 HG3 GLU 15 HG3 GLU 15 6.531 1.831 16.245 140 H ARG 16 H ARG 16 2.778 2.480 13.658 141 HA ARG 16 HA ARG 16 1.557 2.761 16.214 142 HB2 ARG 16 HB2 ARG 16 1.282 3.881 13.600 143 HB3 ARG 16 HB3 ARG 16 -0.303 3.368 14.148 144 HG2 ARG 16 HG2 ARG 16 1.494 5.055 15.851 145 HG3 ARG 16 HG3 ARG 16 0.411 5.754 14.648 146 HD2 ARG 16 HD2 ARG 16 -1.485 4.603 15.770 147 HD3 ARG 16 HD3 ARG 16 -0.364 4.060 17.020 148 HE ARG 16 HE ARG 16 -0.127 6.830 16.807 149 HH11 ARG 16 HH11 ARG 16 -2.536 4.483 17.789 150 HH12 ARG 16 HH12 ARG 16 -3.304 5.561 18.905 151 HH21 ARG 16 HH21 ARG 16 -1.144 8.241 18.275 152 HH22 ARG 16 HH22 ARG 16 -2.515 7.694 19.182 153 H ASP 17 H ASP 17 0.476 1.123 13.258 154 HA ASP 17 HA ASP 17 -1.743 -0.148 14.531 155 HB2 ASP 17 HB2 ASP 17 -0.481 -0.714 11.838 156 HB3 ASP 17 HB3 ASP 17 -2.067 -1.258 12.368 157 HN1 NH2 18 HN1 NH2 18 1.346 -1.378 13.248 158 HN2 NH2 18 HN2 NH2 18 1.344 -2.835 14.178 Start of MODEL 8 1 H1 ACE 1 H1 ACE 1 6.894 13.469 -2.210 2 H2 ACE 1 H2 ACE 1 6.411 13.227 -3.890 3 H3 ACE 1 H3 ACE 1 7.987 12.671 -3.344 4 H THR 2 H THR 2 6.389 10.994 -4.639 5 HA THR 2 HA THR 2 4.652 9.523 -2.987 6 HB THR 2 HB THR 2 6.240 8.619 -5.394 7 HG1 THR 2 HG1 THR 2 4.780 9.733 -6.428 8 HG21 THR 2 HG21 THR 2 4.072 7.284 -3.803 9 HG22 THR 2 HG22 THR 2 5.598 6.614 -4.378 10 HG23 THR 2 HG23 THR 2 4.290 6.929 -5.517 11 H ARG 3 H ARG 3 8.109 9.112 -3.700 12 HA ARG 3 HA ARG 3 8.510 6.724 -2.308 13 HB2 ARG 3 HB2 ARG 3 10.892 7.330 -2.264 14 HB3 ARG 3 HB3 ARG 3 10.178 7.601 -3.844 15 HG2 ARG 3 HG2 ARG 3 11.386 9.510 -3.642 16 HG3 ARG 3 HG3 ARG 3 9.879 10.050 -2.906 17 HD2 ARG 3 HD2 ARG 3 11.701 10.756 -1.515 18 HD3 ARG 3 HD3 ARG 3 10.828 9.477 -0.679 19 HE ARG 3 HE ARG 3 12.746 8.264 -0.680 20 HH11 ARG 3 HH11 ARG 3 12.980 10.607 -3.278 21 HH12 ARG 3 HH12 ARG 3 14.583 10.130 -3.724 22 HH21 ARG 3 HH21 ARG 3 14.858 7.650 -1.270 23 HH22 ARG 3 HH22 ARG 3 15.650 8.456 -2.583 24 H GLN 4 H GLN 4 8.623 10.074 -1.171 25 HA GLN 4 HA GLN 4 9.478 9.420 1.467 26 HB2 GLN 4 HB2 GLN 4 9.828 11.649 0.481 27 HB3 GLN 4 HB3 GLN 4 8.088 11.908 0.458 28 HG2 GLN 4 HG2 GLN 4 8.030 11.787 2.892 29 HG3 GLN 4 HG3 GLN 4 9.764 11.496 2.925 30 HE21 GLN 4 HE21 GLN 4 9.284 13.636 0.451 31 HE22 GLN 4 HE22 GLN 4 9.505 15.111 1.314 32 H ALA 5 H ALA 5 6.318 10.069 0.002 33 HA ALA 5 HA ALA 5 4.800 10.022 2.365 34 HB1 ALA 5 HB1 ALA 5 2.864 9.680 0.913 35 HB2 ALA 5 HB2 ALA 5 3.939 9.315 -0.436 36 HB3 ALA 5 HB3 ALA 5 3.936 10.928 0.277 37 H LYS 6 H LYS 6 5.624 7.424 0.086 38 HA LYS 6 HA LYS 6 4.099 5.417 1.377 39 HB2 LYS 6 HB2 LYS 6 4.820 5.133 -0.925 40 HB3 LYS 6 HB3 LYS 6 6.508 5.173 -0.433 41 HG2 LYS 6 HG2 LYS 6 5.814 2.901 -0.873 42 HG3 LYS 6 HG3 LYS 6 6.177 3.104 0.842 43 HD2 LYS 6 HD2 LYS 6 3.622 3.586 1.044 44 HD3 LYS 6 HD3 LYS 6 3.530 2.756 -0.510 45 HE2 LYS 6 HE2 LYS 6 3.147 1.156 1.232 46 HE3 LYS 6 HE3 LYS 6 4.724 0.833 0.512 47 HZ1 LYS 6 HZ1 LYS 6 5.676 2.032 2.479 48 H ARG 7 H ARG 7 7.539 6.270 1.567 49 HA ARG 7 HA ARG 7 8.409 4.279 3.295 50 HB2 ARG 7 HB2 ARG 7 9.323 7.140 2.990 51 HB3 ARG 7 HB3 ARG 7 10.173 5.958 3.975 52 HG2 ARG 7 HG2 ARG 7 9.599 5.226 1.162 53 HG3 ARG 7 HG3 ARG 7 10.827 6.458 1.454 54 HD2 ARG 7 HD2 ARG 7 10.796 3.733 2.747 55 HD3 ARG 7 HD3 ARG 7 11.728 4.141 1.307 56 HE ARG 7 HE ARG 7 12.451 4.677 3.983 57 HH11 ARG 7 HH11 ARG 7 12.592 6.114 0.785 58 HH12 ARG 7 HH12 ARG 7 13.949 7.119 1.166 59 HH21 ARG 7 HH21 ARG 7 14.242 5.999 4.468 60 HH22 ARG 7 HH22 ARG 7 14.887 7.052 3.253 61 H ASN 8 H ASN 8 7.046 7.458 4.078 62 HA ASN 8 HA ASN 8 7.249 7.101 6.905 63 HB2 ASN 8 HB2 ASN 8 7.256 9.327 5.836 64 HB3 ASN 8 HB3 ASN 8 5.591 9.078 5.326 65 HD21 ASN 8 HD21 ASN 8 7.519 10.451 7.621 66 HD22 ASN 8 HD22 ASN 8 6.365 10.625 8.895 67 H ARG 9 H ARG 9 4.625 6.755 4.551 68 HA ARG 9 HA ARG 9 2.515 6.396 6.348 69 HB2 ARG 9 HB2 ARG 9 2.171 6.842 3.975 70 HB3 ARG 9 HB3 ARG 9 2.863 5.281 3.561 71 HG2 ARG 9 HG2 ARG 9 1.022 4.125 4.548 72 HG3 ARG 9 HG3 ARG 9 0.378 5.623 5.222 73 HD2 ARG 9 HD2 ARG 9 -0.861 4.948 3.231 74 HD3 ARG 9 HD3 ARG 9 -0.023 6.477 2.975 75 HE ARG 9 HE ARG 9 1.617 4.390 2.063 76 HH11 ARG 9 HH11 ARG 9 -1.399 5.963 1.232 77 HH12 ARG 9 HH12 ARG 9 -1.254 5.618 -0.459 78 HH21 ARG 9 HH21 ARG 9 1.802 3.944 -0.169 79 HH22 ARG 9 HH22 ARG 9 0.561 4.474 -1.254 80 H ASP 10 H ASP 10 4.544 3.940 4.748 81 HA ASP 10 HA ASP 10 3.255 1.745 6.012 82 HB2 ASP 10 HB2 ASP 10 5.911 1.958 4.596 83 HB3 ASP 10 HB3 ASP 10 5.273 0.442 5.226 84 H ARG 11 H ARG 11 6.307 3.441 6.731 85 HA ARG 11 HA ARG 11 7.052 1.758 8.882 86 HB2 ARG 11 HB2 ARG 11 8.733 3.077 7.813 87 HB3 ARG 11 HB3 ARG 11 7.860 4.567 8.138 88 HG2 ARG 11 HG2 ARG 11 9.803 4.298 9.595 89 HG3 ARG 11 HG3 ARG 11 8.297 4.344 10.509 90 HD2 ARG 11 HD2 ARG 11 9.757 2.626 11.393 91 HD3 ARG 11 HD3 ARG 11 8.331 1.892 10.662 92 HE ARG 11 HE ARG 11 10.345 1.969 8.729 93 HH11 ARG 11 HH11 ARG 11 9.702 0.396 11.790 94 HH12 ARG 11 HH12 ARG 11 10.647 -1.003 11.409 95 HH21 ARG 11 HH21 ARG 11 11.585 0.120 8.232 96 HH22 ARG 11 HH22 ARG 11 11.716 -1.160 9.390 97 H ARG 12 H ARG 12 5.507 4.961 8.859 98 HA ARG 12 HA ARG 12 5.318 5.299 11.616 99 HB2 ARG 12 HB2 ARG 12 4.889 7.046 9.889 100 HB3 ARG 12 HB3 ARG 12 3.343 6.283 9.551 101 HG2 ARG 12 HG2 ARG 12 2.558 6.782 11.768 102 HG3 ARG 12 HG3 ARG 12 4.140 7.414 12.224 103 HD2 ARG 12 HD2 ARG 12 3.916 9.171 10.527 104 HD3 ARG 12 HD3 ARG 12 2.326 8.546 10.096 105 HE ARG 12 HE ARG 12 2.957 10.254 12.281 106 HH11 ARG 12 HH11 ARG 12 0.776 7.696 11.292 107 HH12 ARG 12 HH12 ARG 12 -0.450 8.141 12.430 108 HH21 ARG 12 HH21 ARG 12 1.335 10.833 13.769 109 HH22 ARG 12 HH22 ARG 12 -0.136 9.921 13.831 110 H LYS 13 H LYS 13 2.884 3.908 9.385 111 HA LYS 13 HA LYS 13 1.035 3.316 11.443 112 HB2 LYS 13 HB2 LYS 13 -0.240 2.144 9.819 113 HB3 LYS 13 HB3 LYS 13 0.472 3.519 9.004 114 HG2 LYS 13 HG2 LYS 13 0.678 1.761 7.493 115 HG3 LYS 13 HG3 LYS 13 2.278 1.927 8.205 116 HD2 LYS 13 HD2 LYS 13 1.717 -0.414 8.022 117 HD3 LYS 13 HD3 LYS 13 1.763 0.032 9.719 118 HE2 LYS 13 HE2 LYS 13 -0.815 0.036 8.201 119 HE3 LYS 13 HE3 LYS 13 -0.156 -1.459 8.856 120 HZ1 LYS 13 HZ1 LYS 13 -1.200 0.810 10.384 121 H ARG 14 H ARG 14 3.750 1.515 10.109 122 HA ARG 14 HA ARG 14 3.046 -1.015 11.111 123 HB2 ARG 14 HB2 ARG 14 4.889 -0.508 9.457 124 HB3 ARG 14 HB3 ARG 14 5.868 0.035 10.811 125 HG2 ARG 14 HG2 ARG 14 4.791 -2.591 11.315 126 HG3 ARG 14 HG3 ARG 14 5.667 -2.550 9.786 127 HD2 ARG 14 HD2 ARG 14 7.274 -3.117 11.402 128 HD3 ARG 14 HD3 ARG 14 7.546 -1.410 11.062 129 HE ARG 14 HE ARG 14 7.071 -0.963 13.240 130 HH11 ARG 14 HH11 ARG 14 5.699 -4.099 12.478 131 HH12 ARG 14 HH12 ARG 14 5.183 -4.400 14.103 132 HH21 ARG 14 HH21 ARG 14 6.394 -1.374 15.375 133 HH22 ARG 14 HH22 ARG 14 5.576 -2.855 15.746 134 H GLU 15 H GLU 15 4.830 1.663 12.583 135 HA GLU 15 HA GLU 15 5.516 0.289 14.963 136 HB2 GLU 15 HB2 GLU 15 5.179 3.262 14.530 137 HB3 GLU 15 HB3 GLU 15 6.010 2.505 15.882 138 HG2 GLU 15 HG2 GLU 15 6.841 2.384 12.990 139 HG3 GLU 15 HG3 GLU 15 7.595 3.349 14.256 140 H ARG 16 H ARG 16 2.774 2.332 14.044 141 HA ARG 16 HA ARG 16 1.573 2.207 16.659 142 HB2 ARG 16 HB2 ARG 16 0.402 3.154 14.040 143 HB3 ARG 16 HB3 ARG 16 -0.287 3.426 15.634 144 HG2 ARG 16 HG2 ARG 16 1.594 4.801 16.260 145 HG3 ARG 16 HG3 ARG 16 2.394 4.455 14.727 146 HD2 ARG 16 HD2 ARG 16 -0.199 5.955 15.102 147 HD3 ARG 16 HD3 ARG 16 1.361 6.653 14.678 148 HE ARG 16 HE ARG 16 1.095 5.908 12.514 149 HH11 ARG 16 HH11 ARG 16 -1.507 4.652 14.500 150 HH12 ARG 16 HH12 ARG 16 -2.378 4.003 13.154 151 HH21 ARG 16 HH21 ARG 16 -0.072 5.069 10.752 152 HH22 ARG 16 HH22 ARG 16 -1.566 4.239 11.030 153 H ASP 17 H ASP 17 0.422 1.088 13.465 154 HA ASP 17 HA ASP 17 -1.474 -0.692 14.703 155 HB2 ASP 17 HB2 ASP 17 -2.466 -0.908 12.639 156 HB3 ASP 17 HB3 ASP 17 -1.680 0.648 12.454 157 HN1 NH2 18 HN1 NH2 18 1.612 -1.008 13.074 158 HN2 NH2 18 HN2 NH2 18 1.814 -2.694 13.382 Start of MODEL 9 1 H1 ACE 1 H1 ACE 1 7.378 12.925 -2.120 2 H2 ACE 1 H2 ACE 1 5.884 13.339 -2.964 3 H3 ACE 1 H3 ACE 1 7.267 12.746 -3.872 4 H THR 2 H THR 2 6.710 10.894 -4.676 5 HA THR 2 HA THR 2 4.869 9.153 -3.461 6 HB THR 2 HB THR 2 5.397 9.080 -5.865 7 HG1 THR 2 HG1 THR 2 5.978 6.587 -4.600 8 HG21 THR 2 HG21 THR 2 7.883 9.373 -5.559 9 HG22 THR 2 HG22 THR 2 7.409 8.137 -6.724 10 HG23 THR 2 HG23 THR 2 7.955 7.669 -5.114 11 H ARG 3 H ARG 3 8.426 9.180 -3.421 12 HA ARG 3 HA ARG 3 8.681 6.781 -1.930 13 HB2 ARG 3 HB2 ARG 3 10.543 7.562 -3.252 14 HB3 ARG 3 HB3 ARG 3 10.615 9.065 -2.342 15 HG2 ARG 3 HG2 ARG 3 11.692 8.117 -0.587 16 HG3 ARG 3 HG3 ARG 3 10.897 6.557 -0.800 17 HD2 ARG 3 HD2 ARG 3 13.044 7.637 -2.623 18 HD3 ARG 3 HD3 ARG 3 13.344 6.538 -1.278 19 HE ARG 3 HE ARG 3 11.373 5.447 -2.974 20 HH11 ARG 3 HH11 ARG 3 14.823 6.065 -2.886 21 HH12 ARG 3 HH12 ARG 3 15.204 4.766 -3.963 22 HH21 ARG 3 HH21 ARG 3 11.888 3.737 -4.389 23 HH22 ARG 3 HH22 ARG 3 13.541 3.445 -4.818 24 H GLN 4 H GLN 4 8.517 10.192 -1.013 25 HA GLN 4 HA GLN 4 9.091 9.884 1.727 26 HB2 GLN 4 HB2 GLN 4 9.084 12.065 0.598 27 HB3 GLN 4 HB3 GLN 4 7.351 11.941 0.346 28 HG2 GLN 4 HG2 GLN 4 8.643 12.019 3.062 29 HG3 GLN 4 HG3 GLN 4 8.062 13.444 2.210 30 HE21 GLN 4 HE21 GLN 4 7.291 11.578 4.663 31 HE22 GLN 4 HE22 GLN 4 5.567 11.559 4.553 32 H ALA 5 H ALA 5 6.022 9.853 -0.049 33 HA ALA 5 HA ALA 5 4.321 9.538 2.168 34 HB1 ALA 5 HB1 ALA 5 2.655 8.762 0.492 35 HB2 ALA 5 HB2 ALA 5 3.931 8.798 -0.725 36 HB3 ALA 5 HB3 ALA 5 3.432 10.289 0.075 37 H LYS 6 H LYS 6 5.866 7.142 0.048 38 HA LYS 6 HA LYS 6 4.571 4.885 1.161 39 HB2 LYS 6 HB2 LYS 6 5.577 4.710 -1.012 40 HB3 LYS 6 HB3 LYS 6 7.143 5.201 -0.395 41 HG2 LYS 6 HG2 LYS 6 7.411 2.938 -0.696 42 HG3 LYS 6 HG3 LYS 6 7.002 3.035 1.014 43 HD2 LYS 6 HD2 LYS 6 5.030 2.433 -1.192 44 HD3 LYS 6 HD3 LYS 6 5.831 1.210 -0.207 45 HE2 LYS 6 HE2 LYS 6 3.941 3.353 0.749 46 HE3 LYS 6 HE3 LYS 6 3.610 1.629 0.640 47 HZ1 LYS 6 HZ1 LYS 6 5.754 2.589 2.397 48 H ARG 7 H ARG 7 7.901 6.046 1.608 49 HA ARG 7 HA ARG 7 8.666 4.293 3.620 50 HB2 ARG 7 HB2 ARG 7 9.511 7.130 3.044 51 HB3 ARG 7 HB3 ARG 7 10.294 6.136 4.264 52 HG2 ARG 7 HG2 ARG 7 10.082 5.380 1.356 53 HG3 ARG 7 HG3 ARG 7 11.469 6.205 2.070 54 HD2 ARG 7 HD2 ARG 7 10.410 3.509 2.917 55 HD3 ARG 7 HD3 ARG 7 11.811 3.772 1.881 56 HE ARG 7 HE ARG 7 12.154 5.188 4.291 57 HH11 ARG 7 HH11 ARG 7 12.117 1.893 3.099 58 HH12 ARG 7 HH12 ARG 7 13.195 1.311 4.321 59 HH21 ARG 7 HH21 ARG 7 13.576 4.413 5.894 60 HH22 ARG 7 HH22 ARG 7 14.022 2.740 5.908 61 H ASN 8 H ASN 8 6.932 7.357 3.887 62 HA ASN 8 HA ASN 8 7.028 7.400 6.750 63 HB2 ASN 8 HB2 ASN 8 6.994 9.473 5.483 64 HB3 ASN 8 HB3 ASN 8 5.423 9.064 4.808 65 HD21 ASN 8 HD21 ASN 8 6.927 10.891 7.059 66 HD22 ASN 8 HD22 ASN 8 5.630 11.111 8.179 67 H ARG 9 H ARG 9 4.446 6.650 4.388 68 HA ARG 9 HA ARG 9 2.473 6.285 6.411 69 HB2 ARG 9 HB2 ARG 9 2.583 5.832 3.476 70 HB3 ARG 9 HB3 ARG 9 1.325 5.009 4.383 71 HG2 ARG 9 HG2 ARG 9 0.636 7.191 3.417 72 HG3 ARG 9 HG3 ARG 9 0.424 7.069 5.163 73 HD2 ARG 9 HD2 ARG 9 2.504 8.315 5.500 74 HD3 ARG 9 HD3 ARG 9 2.720 8.431 3.755 75 HE ARG 9 HE ARG 9 0.225 9.497 4.344 76 HH11 ARG 9 HH11 ARG 9 3.579 10.221 5.056 77 HH12 ARG 9 HH12 ARG 9 3.308 11.925 5.188 78 HH21 ARG 9 HH21 ARG 9 -0.123 11.734 4.513 79 HH22 ARG 9 HH22 ARG 9 1.204 12.787 4.876 80 H ASP 10 H ASP 10 4.406 3.944 4.546 81 HA ASP 10 HA ASP 10 3.143 1.654 5.620 82 HB2 ASP 10 HB2 ASP 10 5.896 1.955 4.405 83 HB3 ASP 10 HB3 ASP 10 5.109 0.417 4.742 84 H ARG 11 H ARG 11 6.169 3.293 6.543 85 HA ARG 11 HA ARG 11 6.736 1.479 8.665 86 HB2 ARG 11 HB2 ARG 11 7.804 4.230 8.056 87 HB3 ARG 11 HB3 ARG 11 8.404 3.218 9.362 88 HG2 ARG 11 HG2 ARG 11 9.049 1.509 7.730 89 HG3 ARG 11 HG3 ARG 11 8.464 2.541 6.427 90 HD2 ARG 11 HD2 ARG 11 10.883 2.703 6.645 91 HD3 ARG 11 HD3 ARG 11 10.114 4.240 7.029 92 HE ARG 11 HE ARG 11 11.597 2.525 8.826 93 HH11 ARG 11 HH11 ARG 11 9.410 5.247 8.543 94 HH12 ARG 11 HH12 ARG 11 9.696 5.801 10.155 95 HH21 ARG 11 HH21 ARG 11 11.977 3.273 10.947 96 HH22 ARG 11 HH22 ARG 11 11.159 4.689 11.516 97 H ARG 12 H ARG 12 5.529 4.854 8.693 98 HA ARG 12 HA ARG 12 5.233 5.060 11.453 99 HB2 ARG 12 HB2 ARG 12 4.942 6.951 9.819 100 HB3 ARG 12 HB3 ARG 12 3.353 6.301 9.430 101 HG2 ARG 12 HG2 ARG 12 2.880 6.491 11.944 102 HG3 ARG 12 HG3 ARG 12 4.304 7.530 11.994 103 HD2 ARG 12 HD2 ARG 12 2.342 8.901 11.770 104 HD3 ARG 12 HD3 ARG 12 3.254 8.968 10.263 105 HE ARG 12 HE ARG 12 1.424 8.124 9.215 106 HH11 ARG 12 HH11 ARG 12 1.189 7.238 12.599 107 HH12 ARG 12 HH12 ARG 12 -0.295 6.371 12.395 108 HH21 ARG 12 HH21 ARG 12 -0.532 6.984 8.958 109 HH22 ARG 12 HH22 ARG 12 -1.274 6.229 10.328 110 H LYS 13 H LYS 13 3.063 3.657 9.032 111 HA LYS 13 HA LYS 13 0.869 3.222 10.753 112 HB2 LYS 13 HB2 LYS 13 0.889 3.162 8.201 113 HB3 LYS 13 HB3 LYS 13 1.544 1.538 8.344 114 HG2 LYS 13 HG2 LYS 13 -0.831 1.906 9.970 115 HG3 LYS 13 HG3 LYS 13 -1.126 2.243 8.267 116 HD2 LYS 13 HD2 LYS 13 -1.589 -0.049 8.531 117 HD3 LYS 13 HD3 LYS 13 0.004 0.016 7.782 118 HE2 LYS 13 HE2 LYS 13 -0.072 -1.661 9.546 119 HE3 LYS 13 HE3 LYS 13 1.045 -0.370 9.959 120 HZ1 LYS 13 HZ1 LYS 13 -1.470 0.206 11.074 121 H ARG 14 H ARG 14 3.329 0.928 9.549 122 HA ARG 14 HA ARG 14 2.503 -1.253 11.096 123 HB2 ARG 14 HB2 ARG 14 4.672 -2.244 10.630 124 HB3 ARG 14 HB3 ARG 14 4.044 -1.454 9.190 125 HG2 ARG 14 HG2 ARG 14 5.501 0.465 9.619 126 HG3 ARG 14 HG3 ARG 14 6.145 -0.350 11.043 127 HD2 ARG 14 HD2 ARG 14 6.894 -2.205 9.572 128 HD3 ARG 14 HD3 ARG 14 6.355 -1.269 8.180 129 HE ARG 14 HE ARG 14 8.298 -0.102 8.307 130 HH11 ARG 14 HH11 ARG 14 7.696 -1.487 11.471 131 HH12 ARG 14 HH12 ARG 14 9.157 -0.864 12.156 132 HH21 ARG 14 HH21 ARG 14 10.226 0.710 9.220 133 HH22 ARG 14 HH22 ARG 14 10.594 0.379 10.879 134 H GLU 15 H GLU 15 4.705 1.384 11.864 135 HA GLU 15 HA GLU 15 5.653 0.282 14.301 136 HB2 GLU 15 HB2 GLU 15 6.899 2.012 13.108 137 HB3 GLU 15 HB3 GLU 15 5.583 3.153 13.350 138 HG2 GLU 15 HG2 GLU 15 7.453 3.531 14.887 139 HG3 GLU 15 HG3 GLU 15 5.957 3.142 15.735 140 H ARG 16 H ARG 16 2.954 2.425 13.474 141 HA ARG 16 HA ARG 16 2.277 2.942 16.211 142 HB2 ARG 16 HB2 ARG 16 1.736 4.344 14.047 143 HB3 ARG 16 HB3 ARG 16 0.302 3.327 13.997 144 HG2 ARG 16 HG2 ARG 16 -0.274 5.334 15.139 145 HG3 ARG 16 HG3 ARG 16 -0.192 4.045 16.343 146 HD2 ARG 16 HD2 ARG 16 2.393 5.070 16.224 147 HD3 ARG 16 HD3 ARG 16 1.350 6.488 16.139 148 HE ARG 16 HE ARG 16 1.865 4.901 18.420 149 HH11 ARG 16 HH11 ARG 16 -0.718 6.692 16.870 150 HH12 ARG 16 HH12 ARG 16 -1.594 6.934 18.342 151 HH21 ARG 16 HH21 ARG 16 0.712 5.228 20.349 152 HH22 ARG 16 HH22 ARG 16 -0.781 6.107 20.320 153 H ASP 17 H ASP 17 0.625 1.070 13.638 154 HA ASP 17 HA ASP 17 -1.218 -0.088 15.480 155 HB2 ASP 17 HB2 ASP 17 -1.930 -1.530 13.611 156 HB3 ASP 17 HB3 ASP 17 -1.877 0.166 13.172 157 HN1 NH2 18 HN1 NH2 18 1.937 -1.011 14.368 158 HN2 NH2 18 HN2 NH2 18 2.009 -2.510 15.214 Start of MODEL 10 1 H1 ACE 1 H1 ACE 1 7.047 13.102 -2.775 2 H2 ACE 1 H2 ACE 1 5.540 13.303 -3.670 3 H3 ACE 1 H3 ACE 1 6.898 12.474 -4.418 4 H THR 2 H THR 2 5.363 10.815 -4.803 5 HA THR 2 HA THR 2 4.089 9.426 -2.732 6 HB THR 2 HB THR 2 3.505 9.132 -5.102 7 HG1 THR 2 HG1 THR 2 2.708 7.324 -4.354 8 HG21 THR 2 HG21 THR 2 5.903 9.080 -5.904 9 HG22 THR 2 HG22 THR 2 4.833 7.875 -6.621 10 HG23 THR 2 HG23 THR 2 5.965 7.406 -5.352 11 H ARG 3 H ARG 3 7.350 9.102 -4.053 12 HA ARG 3 HA ARG 3 8.078 6.660 -2.919 13 HB2 ARG 3 HB2 ARG 3 9.449 7.842 -4.580 14 HB3 ARG 3 HB3 ARG 3 9.812 9.093 -3.398 15 HG2 ARG 3 HG2 ARG 3 10.854 7.279 -1.983 16 HG3 ARG 3 HG3 ARG 3 10.691 6.219 -3.384 17 HD2 ARG 3 HD2 ARG 3 12.916 7.154 -3.332 18 HD3 ARG 3 HD3 ARG 3 12.032 7.810 -4.708 19 HE ARG 3 HE ARG 3 11.703 9.577 -2.581 20 HH11 ARG 3 HH11 ARG 3 14.318 8.380 -4.580 21 HH12 ARG 3 HH12 ARG 3 15.244 9.837 -4.451 22 HH21 ARG 3 HH21 ARG 3 12.930 11.487 -2.409 23 HH22 ARG 3 HH22 ARG 3 14.457 11.601 -3.218 24 H GLN 4 H GLN 4 8.592 9.939 -1.623 25 HA GLN 4 HA GLN 4 9.608 9.056 0.873 26 HB2 GLN 4 HB2 GLN 4 10.100 11.290 0.017 27 HB3 GLN 4 HB3 GLN 4 8.398 11.717 0.097 28 HG2 GLN 4 HG2 GLN 4 9.554 12.691 1.957 29 HG3 GLN 4 HG3 GLN 4 8.456 11.444 2.536 30 HE21 GLN 4 HE21 GLN 4 11.261 10.167 1.054 31 HE22 GLN 4 HE22 GLN 4 12.134 9.813 2.499 32 H ALA 5 H ALA 5 6.386 9.972 -0.242 33 HA ALA 5 HA ALA 5 5.094 10.049 2.237 34 HB1 ALA 5 HB1 ALA 5 3.416 10.700 0.947 35 HB2 ALA 5 HB2 ALA 5 3.278 9.076 0.274 36 HB3 ALA 5 HB3 ALA 5 4.346 10.256 -0.482 37 H LYS 6 H LYS 6 5.530 7.341 -0.029 38 HA LYS 6 HA LYS 6 4.033 5.473 1.482 39 HB2 LYS 6 HB2 LYS 6 4.927 5.354 -0.993 40 HB3 LYS 6 HB3 LYS 6 6.330 4.609 -0.244 41 HG2 LYS 6 HG2 LYS 6 3.497 3.613 -0.288 42 HG3 LYS 6 HG3 LYS 6 4.942 2.842 -0.939 43 HD2 LYS 6 HD2 LYS 6 4.429 3.334 1.991 44 HD3 LYS 6 HD3 LYS 6 4.117 1.811 1.164 45 HE2 LYS 6 HE2 LYS 6 6.346 1.317 0.937 46 HE3 LYS 6 HE3 LYS 6 6.834 3.011 0.950 47 HZ1 LYS 6 HZ1 LYS 6 7.343 2.585 3.129 48 H ARG 7 H ARG 7 7.553 5.814 1.095 49 HA ARG 7 HA ARG 7 8.426 3.976 2.934 50 HB2 ARG 7 HB2 ARG 7 9.649 6.670 2.333 51 HB3 ARG 7 HB3 ARG 7 10.472 5.358 3.165 52 HG2 ARG 7 HG2 ARG 7 9.442 5.282 0.336 53 HG3 ARG 7 HG3 ARG 7 11.124 5.482 0.824 54 HD2 ARG 7 HD2 ARG 7 11.108 3.279 1.848 55 HD3 ARG 7 HD3 ARG 7 9.404 3.082 1.444 56 HE ARG 7 HE ARG 7 11.621 2.607 -0.261 57 HH11 ARG 7 HH11 ARG 7 8.315 3.773 -0.298 58 HH12 ARG 7 HH12 ARG 7 8.064 3.374 -1.963 59 HH21 ARG 7 HH21 ARG 7 11.280 2.082 -2.454 60 HH22 ARG 7 HH22 ARG 7 9.745 2.413 -3.187 61 H ASN 8 H ASN 8 7.453 7.317 3.570 62 HA ASN 8 HA ASN 8 8.119 7.301 6.319 63 HB2 ASN 8 HB2 ASN 8 7.893 9.384 5.096 64 HB3 ASN 8 HB3 ASN 8 6.200 9.044 4.765 65 HD21 ASN 8 HD21 ASN 8 5.038 10.451 5.864 66 HD22 ASN 8 HD22 ASN 8 5.255 10.867 7.527 67 H ARG 9 H ARG 9 5.112 6.601 4.585 68 HA ARG 9 HA ARG 9 3.496 6.320 6.899 69 HB2 ARG 9 HB2 ARG 9 3.122 5.362 4.066 70 HB3 ARG 9 HB3 ARG 9 1.906 5.162 5.320 71 HG2 ARG 9 HG2 ARG 9 3.028 7.832 4.519 72 HG3 ARG 9 HG3 ARG 9 1.590 7.123 3.787 73 HD2 ARG 9 HD2 ARG 9 1.935 7.712 6.726 74 HD3 ARG 9 HD3 ARG 9 1.082 8.746 5.585 75 HE ARG 9 HE ARG 9 -0.654 7.181 5.481 76 HH11 ARG 9 HH11 ARG 9 1.848 6.161 7.716 77 HH12 ARG 9 HH12 ARG 9 0.892 4.887 8.388 78 HH21 ARG 9 HH21 ARG 9 -1.898 5.497 6.378 79 HH22 ARG 9 HH22 ARG 9 -1.228 4.508 7.633 80 H ASP 10 H ASP 10 5.401 3.979 5.031 81 HA ASP 10 HA ASP 10 4.317 1.621 6.065 82 HB2 ASP 10 HB2 ASP 10 7.162 2.157 5.191 83 HB3 ASP 10 HB3 ASP 10 6.474 0.560 5.454 84 H ARG 11 H ARG 11 7.055 3.539 7.254 85 HA ARG 11 HA ARG 11 7.496 1.841 9.522 86 HB2 ARG 11 HB2 ARG 11 8.516 4.589 8.795 87 HB3 ARG 11 HB3 ARG 11 8.946 3.791 10.300 88 HG2 ARG 11 HG2 ARG 11 10.668 3.552 8.562 89 HG3 ARG 11 HG3 ARG 11 10.024 2.001 9.101 90 HD2 ARG 11 HD2 ARG 11 8.682 1.799 7.130 91 HD3 ARG 11 HD3 ARG 11 9.068 3.444 6.637 92 HE ARG 11 HE ARG 11 10.610 1.106 6.148 93 HH11 ARG 11 HH11 ARG 11 10.888 4.550 6.739 94 HH12 ARG 11 HH12 ARG 11 12.424 4.683 5.953 95 HH21 ARG 11 HH21 ARG 11 12.634 1.294 5.112 96 HH22 ARG 11 HH22 ARG 11 13.415 2.838 5.027 97 H ARG 12 H ARG 12 5.725 4.795 8.897 98 HA ARG 12 HA ARG 12 5.187 5.482 11.584 99 HB2 ARG 12 HB2 ARG 12 4.908 6.884 9.429 100 HB3 ARG 12 HB3 ARG 12 3.333 6.115 9.302 101 HG2 ARG 12 HG2 ARG 12 3.040 8.224 10.358 102 HG3 ARG 12 HG3 ARG 12 2.816 6.976 11.586 103 HD2 ARG 12 HD2 ARG 12 5.006 7.354 12.468 104 HD3 ARG 12 HD3 ARG 12 5.419 8.425 11.131 105 HE ARG 12 HE ARG 12 4.440 10.129 12.274 106 HH11 ARG 12 HH11 ARG 12 3.187 7.127 13.572 107 HH12 ARG 12 HH12 ARG 12 2.248 7.909 14.796 108 HH21 ARG 12 HH21 ARG 12 3.200 11.151 13.892 109 HH22 ARG 12 HH22 ARG 12 2.253 10.191 14.979 110 H LYS 13 H LYS 13 3.261 3.664 9.179 111 HA LYS 13 HA LYS 13 1.073 3.168 10.893 112 HB2 LYS 13 HB2 LYS 13 0.321 1.552 9.263 113 HB3 LYS 13 HB3 LYS 13 0.928 2.970 8.430 114 HG2 LYS 13 HG2 LYS 13 2.257 1.682 7.223 115 HG3 LYS 13 HG3 LYS 13 3.091 1.174 8.685 116 HD2 LYS 13 HD2 LYS 13 0.588 -0.123 7.610 117 HD3 LYS 13 HD3 LYS 13 2.222 -0.708 7.307 118 HE2 LYS 13 HE2 LYS 13 1.590 -2.027 9.081 119 HE3 LYS 13 HE3 LYS 13 2.403 -0.706 9.907 120 HZ1 LYS 13 HZ1 LYS 13 -0.334 -0.110 9.703 121 H ARG 14 H ARG 14 4.028 1.317 10.235 122 HA ARG 14 HA ARG 14 3.354 -1.082 11.396 123 HB2 ARG 14 HB2 ARG 14 5.527 -0.450 10.230 124 HB3 ARG 14 HB3 ARG 14 6.059 0.191 11.778 125 HG2 ARG 14 HG2 ARG 14 6.002 -1.939 12.793 126 HG3 ARG 14 HG3 ARG 14 5.127 -2.643 11.432 127 HD2 ARG 14 HD2 ARG 14 7.102 -2.192 9.997 128 HD3 ARG 14 HD3 ARG 14 7.964 -1.619 11.422 129 HE ARG 14 HE ARG 14 8.409 -3.788 11.927 130 HH11 ARG 14 HH11 ARG 14 5.544 -3.761 9.903 131 HH12 ARG 14 HH12 ARG 14 5.405 -5.486 9.871 132 HH21 ARG 14 HH21 ARG 14 8.215 -6.059 11.873 133 HH22 ARG 14 HH22 ARG 14 6.919 -6.789 10.984 134 H GLU 15 H GLU 15 4.333 1.897 13.018 135 HA GLU 15 HA GLU 15 4.368 0.694 15.628 136 HB2 GLU 15 HB2 GLU 15 4.357 3.607 14.822 137 HB3 GLU 15 HB3 GLU 15 4.647 3.003 16.445 138 HG2 GLU 15 HG2 GLU 15 6.373 2.459 14.037 139 HG3 GLU 15 HG3 GLU 15 6.717 3.627 15.310 140 H ARG 16 H ARG 16 2.102 2.729 13.786 141 HA ARG 16 HA ARG 16 0.223 3.000 15.908 142 HB2 ARG 16 HB2 ARG 16 0.441 4.460 13.813 143 HB3 ARG 16 HB3 ARG 16 -0.432 3.191 12.969 144 HG2 ARG 16 HG2 ARG 16 -1.481 4.684 15.369 145 HG3 ARG 16 HG3 ARG 16 -1.866 5.070 13.693 146 HD2 ARG 16 HD2 ARG 16 -2.441 2.424 15.025 147 HD3 ARG 16 HD3 ARG 16 -3.609 3.724 14.840 148 HE ARG 16 HE ARG 16 -2.778 1.857 12.837 149 HH11 ARG 16 HH11 ARG 16 -4.041 5.083 13.350 150 HH12 ARG 16 HH12 ARG 16 -4.718 5.203 11.762 151 HH21 ARG 16 HH21 ARG 16 -3.671 2.026 10.744 152 HH22 ARG 16 HH22 ARG 16 -4.507 3.472 10.284 153 H ASP 17 H ASP 17 0.043 1.088 12.899 154 HA ASP 17 HA ASP 17 -2.200 -0.415 13.774 155 HB2 ASP 17 HB2 ASP 17 -1.943 -1.726 11.771 156 HB3 ASP 17 HB3 ASP 17 -1.647 -0.040 11.388 157 HN1 NH2 18 HN1 NH2 18 1.204 -0.805 14.234 158 HN2 NH2 18 HN2 NH2 18 1.126 -2.339 15.017 Start of MODEL 11 1 H1 ACE 1 H1 ACE 1 5.533 13.239 -3.733 2 H2 ACE 1 H2 ACE 1 7.231 12.860 -3.432 3 H3 ACE 1 H3 ACE 1 6.230 13.488 -2.131 4 H THR 2 H THR 2 5.703 11.028 -4.575 5 HA THR 2 HA THR 2 4.377 9.317 -2.777 6 HB THR 2 HB THR 2 4.089 9.174 -5.216 7 HG1 THR 2 HG1 THR 2 3.477 7.343 -4.123 8 HG21 THR 2 HG21 THR 2 5.713 8.234 -6.668 9 HG22 THR 2 HG22 THR 2 6.753 7.766 -5.323 10 HG23 THR 2 HG23 THR 2 6.554 9.470 -5.735 11 H ARG 3 H ARG 3 7.771 9.596 -3.663 12 HA ARG 3 HA ARG 3 8.706 7.147 -2.709 13 HB2 ARG 3 HB2 ARG 3 9.922 9.039 -4.021 14 HB3 ARG 3 HB3 ARG 3 10.322 9.659 -2.426 15 HG2 ARG 3 HG2 ARG 3 11.419 7.543 -1.879 16 HG3 ARG 3 HG3 ARG 3 11.022 6.925 -3.481 17 HD2 ARG 3 HD2 ARG 3 12.920 9.130 -2.735 18 HD3 ARG 3 HD3 ARG 3 13.251 7.655 -3.639 19 HE ARG 3 HE ARG 3 12.465 10.126 -4.716 20 HH11 ARG 3 HH11 ARG 3 11.845 6.697 -5.150 21 HH12 ARG 3 HH12 ARG 3 11.334 6.884 -6.793 22 HH21 ARG 3 HH21 ARG 3 11.787 10.349 -6.865 23 HH22 ARG 3 HH22 ARG 3 11.306 8.951 -7.767 24 H GLN 4 H GLN 4 8.803 10.291 -1.004 25 HA GLN 4 HA GLN 4 9.536 9.152 1.488 26 HB2 GLN 4 HB2 GLN 4 10.031 11.478 1.033 27 HB3 GLN 4 HB3 GLN 4 8.318 11.840 0.839 28 HG2 GLN 4 HG2 GLN 4 7.890 11.648 3.122 29 HG3 GLN 4 HG3 GLN 4 9.374 10.751 3.423 30 HE21 GLN 4 HE21 GLN 4 10.876 11.863 4.430 31 HE22 GLN 4 HE22 GLN 4 11.121 13.571 4.337 32 H ALA 5 H ALA 5 6.434 10.010 0.046 33 HA ALA 5 HA ALA 5 4.771 9.794 2.261 34 HB1 ALA 5 HB1 ALA 5 3.009 9.114 0.571 35 HB2 ALA 5 HB2 ALA 5 4.285 9.179 -0.646 36 HB3 ALA 5 HB3 ALA 5 3.847 10.632 0.250 37 H LYS 6 H LYS 6 5.838 7.277 0.000 38 HA LYS 6 HA LYS 6 4.470 5.140 1.286 39 HB2 LYS 6 HB2 LYS 6 5.108 4.901 -1.023 40 HB3 LYS 6 HB3 LYS 6 6.802 5.162 -0.634 41 HG2 LYS 6 HG2 LYS 6 6.434 2.827 -1.041 42 HG3 LYS 6 HG3 LYS 6 6.788 3.060 0.672 43 HD2 LYS 6 HD2 LYS 6 4.199 3.178 0.908 44 HD3 LYS 6 HD3 LYS 6 4.201 2.361 -0.657 45 HE2 LYS 6 HE2 LYS 6 4.096 0.661 0.992 46 HE3 LYS 6 HE3 LYS 6 5.749 0.655 0.376 47 HZ1 LYS 6 HZ1 LYS 6 6.393 1.867 2.400 48 H ARG 7 H ARG 7 7.820 6.292 1.429 49 HA ARG 7 HA ARG 7 8.909 4.330 3.074 50 HB2 ARG 7 HB2 ARG 7 9.562 7.277 2.905 51 HB3 ARG 7 HB3 ARG 7 10.562 6.089 3.726 52 HG2 ARG 7 HG2 ARG 7 9.854 5.802 0.831 53 HG3 ARG 7 HG3 ARG 7 11.214 6.793 1.356 54 HD2 ARG 7 HD2 ARG 7 12.120 4.805 2.545 55 HD3 ARG 7 HD3 ARG 7 10.806 3.848 1.861 56 HE ARG 7 HE ARG 7 12.025 3.695 -0.049 57 HH11 ARG 7 HH11 ARG 7 13.098 6.567 1.651 58 HH12 ARG 7 HH12 ARG 7 14.289 6.971 0.462 59 HH21 ARG 7 HH21 ARG 7 13.605 4.236 -1.603 60 HH22 ARG 7 HH22 ARG 7 14.581 5.649 -1.378 61 H ASN 8 H ASN 8 7.256 7.332 3.947 62 HA ASN 8 HA ASN 8 7.562 6.893 6.768 63 HB2 ASN 8 HB2 ASN 8 7.551 9.158 5.879 64 HB3 ASN 8 HB3 ASN 8 5.925 8.924 5.243 65 HD21 ASN 8 HD21 ASN 8 4.295 9.552 6.467 66 HD22 ASN 8 HD22 ASN 8 4.371 9.881 8.160 67 H ARG 9 H ARG 9 4.880 6.600 4.449 68 HA ARG 9 HA ARG 9 2.845 6.160 6.322 69 HB2 ARG 9 HB2 ARG 9 2.484 6.679 3.907 70 HB3 ARG 9 HB3 ARG 9 2.957 5.027 3.524 71 HG2 ARG 9 HG2 ARG 9 1.090 4.175 4.838 72 HG3 ARG 9 HG3 ARG 9 0.624 5.823 5.255 73 HD2 ARG 9 HD2 ARG 9 -0.780 4.989 3.472 74 HD3 ARG 9 HD3 ARG 9 0.236 6.298 2.876 75 HE ARG 9 HE ARG 9 0.363 3.494 2.129 76 HH11 ARG 9 HH11 ARG 9 1.848 6.664 1.904 77 HH12 ARG 9 HH12 ARG 9 2.854 6.222 0.567 78 HH21 ARG 9 HH21 ARG 9 1.691 2.933 0.378 79 HH22 ARG 9 HH22 ARG 9 2.764 4.111 -0.301 80 H ASP 10 H ASP 10 4.913 3.804 4.623 81 HA ASP 10 HA ASP 10 3.649 1.514 5.673 82 HB2 ASP 10 HB2 ASP 10 6.407 1.960 4.542 83 HB3 ASP 10 HB3 ASP 10 5.900 0.386 5.150 84 H ARG 11 H ARG 11 6.482 3.335 6.828 85 HA ARG 11 HA ARG 11 6.928 1.643 9.075 86 HB2 ARG 11 HB2 ARG 11 7.852 4.446 8.450 87 HB3 ARG 11 HB3 ARG 11 8.343 3.570 9.892 88 HG2 ARG 11 HG2 ARG 11 8.859 2.707 7.053 89 HG3 ARG 11 HG3 ARG 11 10.032 3.454 8.137 90 HD2 ARG 11 HD2 ARG 11 8.686 0.781 8.479 91 HD3 ARG 11 HD3 ARG 11 10.380 1.069 8.103 92 HE ARG 11 HE ARG 11 10.641 1.976 10.337 93 HH11 ARG 11 HH11 ARG 11 7.748 0.073 9.765 94 HH12 ARG 11 HH12 ARG 11 7.443 -0.183 11.447 95 HH21 ARG 11 HH21 ARG 11 10.221 1.622 12.552 96 HH22 ARG 11 HH22 ARG 11 8.840 0.689 13.025 97 H ARG 12 H ARG 12 5.326 4.780 8.678 98 HA ARG 12 HA ARG 12 4.711 5.297 11.337 99 HB2 ARG 12 HB2 ARG 12 4.334 6.967 9.632 100 HB3 ARG 12 HB3 ARG 12 3.142 5.947 8.838 101 HG2 ARG 12 HG2 ARG 12 1.776 6.105 10.955 102 HG3 ARG 12 HG3 ARG 12 2.903 7.356 11.480 103 HD2 ARG 12 HD2 ARG 12 2.338 8.730 9.582 104 HD3 ARG 12 HD3 ARG 12 1.329 7.451 8.908 105 HE ARG 12 HE ARG 12 0.544 9.374 10.816 106 HH11 ARG 12 HH11 ARG 12 0.114 5.976 10.044 107 HH12 ARG 12 HH12 ARG 12 -1.408 5.863 10.861 108 HH21 ARG 12 HH21 ARG 12 -1.461 9.203 11.888 109 HH22 ARG 12 HH22 ARG 12 -2.303 7.689 11.899 110 H LYS 13 H LYS 13 2.822 3.509 8.924 111 HA LYS 13 HA LYS 13 0.638 2.918 10.595 112 HB2 LYS 13 HB2 LYS 13 0.405 2.793 8.203 113 HB3 LYS 13 HB3 LYS 13 1.667 1.574 8.093 114 HG2 LYS 13 HG2 LYS 13 -0.861 1.079 9.627 115 HG3 LYS 13 HG3 LYS 13 -0.769 0.825 7.885 116 HD2 LYS 13 HD2 LYS 13 0.694 -0.950 8.083 117 HD3 LYS 13 HD3 LYS 13 1.301 -0.420 9.645 118 HE2 LYS 13 HE2 LYS 13 -1.366 -1.683 9.058 119 HE3 LYS 13 HE3 LYS 13 -0.028 -2.388 9.961 120 HZ1 LYS 13 HZ1 LYS 13 -1.685 -0.132 10.883 121 H ARG 14 H ARG 14 3.525 1.023 9.763 122 HA ARG 14 HA ARG 14 2.783 -1.270 11.231 123 HB2 ARG 14 HB2 ARG 14 5.024 -0.406 9.647 124 HB3 ARG 14 HB3 ARG 14 5.605 -1.174 11.117 125 HG2 ARG 14 HG2 ARG 14 3.552 -2.444 9.332 126 HG3 ARG 14 HG3 ARG 14 5.287 -2.674 9.111 127 HD2 ARG 14 HD2 ARG 14 3.737 -3.314 11.621 128 HD3 ARG 14 HD3 ARG 14 4.258 -4.493 10.417 129 HE ARG 14 HE ARG 14 6.511 -3.079 11.271 130 HH11 ARG 14 HH11 ARG 14 4.184 -5.359 12.559 131 HH12 ARG 14 HH12 ARG 14 5.280 -5.997 13.738 132 HH21 ARG 14 HH21 ARG 14 7.950 -3.924 12.820 133 HH22 ARG 14 HH22 ARG 14 7.420 -5.181 13.888 134 H GLU 15 H GLU 15 4.746 1.550 12.124 135 HA GLU 15 HA GLU 15 5.528 0.527 14.657 136 HB2 GLU 15 HB2 GLU 15 6.267 2.770 15.167 137 HB3 GLU 15 HB3 GLU 15 6.715 2.375 13.514 138 HG2 GLU 15 HG2 GLU 15 4.832 3.684 12.686 139 HG3 GLU 15 HG3 GLU 15 4.362 4.064 14.336 140 H ARG 16 H ARG 16 2.849 2.502 13.545 141 HA ARG 16 HA ARG 16 1.816 3.071 16.136 142 HB2 ARG 16 HB2 ARG 16 1.374 4.584 14.318 143 HB3 ARG 16 HB3 ARG 16 0.601 3.309 13.387 144 HG2 ARG 16 HG2 ARG 16 -1.235 3.217 14.941 145 HG3 ARG 16 HG3 ARG 16 -0.434 4.371 16.006 146 HD2 ARG 16 HD2 ARG 16 -1.379 4.920 13.191 147 HD3 ARG 16 HD3 ARG 16 -2.183 5.445 14.669 148 HE ARG 16 HE ARG 16 -0.025 6.729 13.379 149 HH11 ARG 16 HH11 ARG 16 -1.226 5.990 16.590 150 HH12 ARG 16 HH12 ARG 16 -0.427 7.337 17.327 151 HH21 ARG 16 HH21 ARG 16 1.017 8.500 14.363 152 HH22 ARG 16 HH22 ARG 16 0.837 8.762 16.066 153 H ASP 17 H ASP 17 0.501 1.002 13.516 154 HA ASP 17 HA ASP 17 -1.340 -0.182 15.399 155 HB2 ASP 17 HB2 ASP 17 -2.401 -1.239 13.607 156 HB3 ASP 17 HB3 ASP 17 -1.859 0.297 12.958 157 HN1 NH2 18 HN1 NH2 18 1.792 -0.941 14.261 158 HN2 NH2 18 HN2 NH2 18 1.882 -2.533 14.917 Start of MODEL 12 1 H1 ACE 1 H1 ACE 1 7.155 13.060 -2.353 2 H2 ACE 1 H2 ACE 1 6.089 13.062 -3.759 3 H3 ACE 1 H3 ACE 1 7.726 12.441 -3.905 4 H THR 2 H THR 2 7.018 10.508 -4.664 5 HA THR 2 HA THR 2 5.123 8.941 -3.259 6 HB THR 2 HB THR 2 7.243 8.136 -5.245 7 HG1 THR 2 HG1 THR 2 5.851 9.174 -6.469 8 HG21 THR 2 HG21 THR 2 6.709 6.123 -4.164 9 HG22 THR 2 HG22 THR 2 5.638 6.149 -5.565 10 HG23 THR 2 HG23 THR 2 5.014 6.572 -3.971 11 H ARG 3 H ARG 3 8.687 8.806 -3.370 12 HA ARG 3 HA ARG 3 9.069 6.620 -1.701 13 HB2 ARG 3 HB2 ARG 3 10.892 7.505 -2.980 14 HB3 ARG 3 HB3 ARG 3 10.792 9.053 -2.156 15 HG2 ARG 3 HG2 ARG 3 11.287 6.709 -0.441 16 HG3 ARG 3 HG3 ARG 3 12.582 7.151 -1.552 17 HD2 ARG 3 HD2 ARG 3 11.261 8.983 0.452 18 HD3 ARG 3 HD3 ARG 3 12.847 8.239 0.631 19 HE ARG 3 HE ARG 3 12.258 10.613 -0.763 20 HH11 ARG 3 HH11 ARG 3 14.281 7.759 -1.023 21 HH12 ARG 3 HH12 ARG 3 15.450 8.538 -2.032 22 HH21 ARG 3 HH21 ARG 3 13.813 11.626 -2.077 23 HH22 ARG 3 HH22 ARG 3 15.189 10.730 -2.626 24 H GLN 4 H GLN 4 8.837 10.052 -0.806 25 HA GLN 4 HA GLN 4 9.246 9.646 1.970 26 HB2 GLN 4 HB2 GLN 4 9.617 11.819 1.000 27 HB3 GLN 4 HB3 GLN 4 7.950 11.914 0.463 28 HG2 GLN 4 HG2 GLN 4 7.973 11.491 3.279 29 HG3 GLN 4 HG3 GLN 4 9.082 12.804 2.896 30 HE21 GLN 4 HE21 GLN 4 6.147 12.385 3.973 31 HE22 GLN 4 HE22 GLN 4 5.300 13.675 3.197 32 H ALA 5 H ALA 5 6.287 10.087 0.053 33 HA ALA 5 HA ALA 5 4.497 9.950 2.224 34 HB1 ALA 5 HB1 ALA 5 3.658 10.924 0.280 35 HB2 ALA 5 HB2 ALA 5 2.810 9.383 0.400 36 HB3 ALA 5 HB3 ALA 5 4.156 9.564 -0.725 37 H LYS 6 H LYS 6 5.600 7.421 -0.027 38 HA LYS 6 HA LYS 6 3.919 5.412 1.046 39 HB2 LYS 6 HB2 LYS 6 4.753 5.118 -1.177 40 HB3 LYS 6 HB3 LYS 6 6.420 5.236 -0.627 41 HG2 LYS 6 HG2 LYS 6 5.781 2.935 -1.151 42 HG3 LYS 6 HG3 LYS 6 6.216 3.127 0.549 43 HD2 LYS 6 HD2 LYS 6 3.644 3.508 0.858 44 HD3 LYS 6 HD3 LYS 6 3.532 2.660 -0.686 45 HE2 LYS 6 HE2 LYS 6 3.304 1.034 1.038 46 HE3 LYS 6 HE3 LYS 6 4.904 0.823 0.325 47 HZ1 LYS 6 HZ1 LYS 6 5.765 2.083 2.289 48 H ARG 7 H ARG 7 7.429 5.938 1.470 49 HA ARG 7 HA ARG 7 7.741 3.867 3.352 50 HB2 ARG 7 HB2 ARG 7 9.398 6.258 2.646 51 HB3 ARG 7 HB3 ARG 7 9.822 5.277 4.044 52 HG2 ARG 7 HG2 ARG 7 9.861 3.283 2.545 53 HG3 ARG 7 HG3 ARG 7 9.630 4.376 1.178 54 HD2 ARG 7 HD2 ARG 7 11.711 5.470 1.606 55 HD3 ARG 7 HD3 ARG 7 11.900 4.631 3.145 56 HE ARG 7 HE ARG 7 12.829 2.894 2.015 57 HH11 ARG 7 HH11 ARG 7 10.960 4.748 -0.310 58 HH12 ARG 7 HH12 ARG 7 11.459 3.777 -1.651 59 HH21 ARG 7 HH21 ARG 7 13.470 1.634 0.239 60 HH22 ARG 7 HH22 ARG 7 12.875 2.014 -1.342 61 H ASN 8 H ASN 8 7.227 7.356 3.824 62 HA ASN 8 HA ASN 8 7.318 7.294 6.626 63 HB2 ASN 8 HB2 ASN 8 7.342 9.404 5.351 64 HB3 ASN 8 HB3 ASN 8 5.669 9.129 4.869 65 HD21 ASN 8 HD21 ASN 8 4.210 10.150 6.032 66 HD22 ASN 8 HD22 ASN 8 4.391 10.670 7.669 67 H ARG 9 H ARG 9 4.687 6.634 4.356 68 HA ARG 9 HA ARG 9 2.646 6.421 6.329 69 HB2 ARG 9 HB2 ARG 9 2.057 6.841 4.022 70 HB3 ARG 9 HB3 ARG 9 2.822 5.341 3.513 71 HG2 ARG 9 HG2 ARG 9 1.131 4.179 5.053 72 HG3 ARG 9 HG3 ARG 9 0.272 5.721 5.040 73 HD2 ARG 9 HD2 ARG 9 -0.074 5.622 2.710 74 HD3 ARG 9 HD3 ARG 9 1.094 4.317 2.515 75 HE ARG 9 HE ARG 9 -1.658 4.049 3.095 76 HH11 ARG 9 HH11 ARG 9 1.445 2.612 3.866 77 HH12 ARG 9 HH12 ARG 9 0.767 1.062 4.227 78 HH21 ARG 9 HH21 ARG 9 -2.528 2.005 3.538 79 HH22 ARG 9 HH22 ARG 9 -1.487 0.715 4.038 80 H ASP 10 H ASP 10 4.475 3.931 4.511 81 HA ASP 10 HA ASP 10 3.331 1.718 5.790 82 HB2 ASP 10 HB2 ASP 10 5.996 2.056 4.407 83 HB3 ASP 10 HB3 ASP 10 5.453 0.509 5.053 84 H ARG 11 H ARG 11 6.239 3.583 6.607 85 HA ARG 11 HA ARG 11 6.986 1.941 8.812 86 HB2 ARG 11 HB2 ARG 11 7.704 4.801 8.136 87 HB3 ARG 11 HB3 ARG 11 8.459 3.867 9.416 88 HG2 ARG 11 HG2 ARG 11 8.492 3.025 6.529 89 HG3 ARG 11 HG3 ARG 11 9.747 4.023 7.266 90 HD2 ARG 11 HD2 ARG 11 10.164 2.248 8.916 91 HD3 ARG 11 HD3 ARG 11 8.941 1.247 8.135 92 HE ARG 11 HE ARG 11 10.645 1.814 6.116 93 HH11 ARG 11 HH11 ARG 11 11.156 0.558 9.346 94 HH12 ARG 11 HH12 ARG 11 12.511 -0.414 8.883 95 HH21 ARG 11 HH21 ARG 11 12.420 0.534 5.513 96 HH22 ARG 11 HH22 ARG 11 13.230 -0.429 6.702 97 H ARG 12 H ARG 12 5.494 5.165 8.654 98 HA ARG 12 HA ARG 12 5.069 5.598 11.347 99 HB2 ARG 12 HB2 ARG 12 4.705 7.287 9.605 100 HB3 ARG 12 HB3 ARG 12 3.313 6.398 9.010 101 HG2 ARG 12 HG2 ARG 12 3.484 7.595 11.764 102 HG3 ARG 12 HG3 ARG 12 2.787 8.418 10.370 103 HD2 ARG 12 HD2 ARG 12 1.253 6.412 10.131 104 HD3 ARG 12 HD3 ARG 12 1.817 5.909 11.722 105 HE ARG 12 HE ARG 12 -0.140 7.850 11.182 106 HH11 ARG 12 HH11 ARG 12 2.548 7.282 13.363 107 HH12 ARG 12 HH12 ARG 12 1.905 8.303 14.602 108 HH21 ARG 12 HH21 ARG 12 -0.975 9.173 12.826 109 HH22 ARG 12 HH22 ARG 12 -0.089 9.375 14.300 110 H LYS 13 H LYS 13 2.801 4.076 9.038 111 HA LYS 13 HA LYS 13 0.884 3.455 11.037 112 HB2 LYS 13 HB2 LYS 13 0.242 3.763 8.706 113 HB3 LYS 13 HB3 LYS 13 1.185 2.352 8.240 114 HG2 LYS 13 HG2 LYS 13 -1.195 1.844 8.363 115 HG3 LYS 13 HG3 LYS 13 -0.275 0.917 9.549 116 HD2 LYS 13 HD2 LYS 13 -0.875 2.863 11.162 117 HD3 LYS 13 HD3 LYS 13 -2.134 3.231 9.980 118 HE2 LYS 13 HE2 LYS 13 -3.065 1.818 11.681 119 HE3 LYS 13 HE3 LYS 13 -2.931 0.886 10.191 120 HZ1 LYS 13 HZ1 LYS 13 -0.862 -0.082 11.178 121 H ARG 14 H ARG 14 3.446 1.518 9.510 122 HA ARG 14 HA ARG 14 2.682 -0.979 10.539 123 HB2 ARG 14 HB2 ARG 14 4.363 -0.637 8.750 124 HB3 ARG 14 HB3 ARG 14 5.484 0.003 9.941 125 HG2 ARG 14 HG2 ARG 14 6.145 -2.214 9.563 126 HG3 ARG 14 HG3 ARG 14 5.295 -2.239 11.110 127 HD2 ARG 14 HD2 ARG 14 3.314 -3.117 10.068 128 HD3 ARG 14 HD3 ARG 14 4.026 -2.927 8.466 129 HE ARG 14 HE ARG 14 5.752 -4.575 9.810 130 HH11 ARG 14 HH11 ARG 14 2.331 -4.675 9.087 131 HH12 ARG 14 HH12 ARG 14 2.285 -6.399 8.948 132 HH21 ARG 14 HH21 ARG 14 5.691 -6.842 9.620 133 HH22 ARG 14 HH22 ARG 14 4.195 -7.631 9.251 134 H GLU 15 H GLU 15 4.806 1.514 11.946 135 HA GLU 15 HA GLU 15 5.435 -0.076 14.243 136 HB2 GLU 15 HB2 GLU 15 5.798 2.881 13.772 137 HB3 GLU 15 HB3 GLU 15 6.456 1.988 15.136 138 HG2 GLU 15 HG2 GLU 15 7.668 0.548 13.445 139 HG3 GLU 15 HG3 GLU 15 7.181 1.729 12.231 140 H ARG 16 H ARG 16 3.087 2.480 13.571 141 HA ARG 16 HA ARG 16 2.231 2.974 16.198 142 HB2 ARG 16 HB2 ARG 16 1.589 4.012 13.783 143 HB3 ARG 16 HB3 ARG 16 0.174 3.016 14.070 144 HG2 ARG 16 HG2 ARG 16 -0.366 5.146 14.877 145 HG3 ARG 16 HG3 ARG 16 -0.038 4.160 16.302 146 HD2 ARG 16 HD2 ARG 16 2.374 5.423 15.348 147 HD3 ARG 16 HD3 ARG 16 1.112 6.618 15.631 148 HE ARG 16 HE ARG 16 2.617 5.281 17.594 149 HH11 ARG 16 HH11 ARG 16 -0.676 6.316 16.980 150 HH12 ARG 16 HH12 ARG 16 -1.067 6.466 18.658 151 HH21 ARG 16 HH21 ARG 16 2.101 5.509 19.794 152 HH22 ARG 16 HH22 ARG 16 0.511 6.012 20.258 153 H ASP 17 H ASP 17 0.908 0.787 13.742 154 HA ASP 17 HA ASP 17 -0.989 -0.403 15.533 155 HB2 ASP 17 HB2 ASP 17 -0.064 -1.227 12.772 156 HB3 ASP 17 HB3 ASP 17 -1.402 -1.966 13.631 157 HN1 NH2 18 HN1 NH2 18 1.927 -1.672 13.908 158 HN2 NH2 18 HN2 NH2 18 2.242 -2.909 15.072 Start of MODEL 13 1 H1 ACE 1 H1 ACE 1 6.588 13.326 -2.336 2 H2 ACE 1 H2 ACE 1 5.886 13.166 -3.946 3 H3 ACE 1 H3 ACE 1 7.468 12.477 -3.610 4 H THR 2 H THR 2 5.564 10.968 -4.722 5 HA THR 2 HA THR 2 3.981 9.595 -2.834 6 HB THR 2 HB THR 2 3.525 9.494 -5.238 7 HG1 THR 2 HG1 THR 2 2.659 7.808 -4.063 8 HG21 THR 2 HG21 THR 2 5.843 9.373 -6.053 9 HG22 THR 2 HG22 THR 2 4.848 8.079 -6.720 10 HG23 THR 2 HG23 THR 2 5.978 7.738 -5.409 11 H ARG 3 H ARG 3 7.304 9.124 -3.912 12 HA ARG 3 HA ARG 3 7.669 6.559 -2.755 13 HB2 ARG 3 HB2 ARG 3 9.116 7.637 -4.528 14 HB3 ARG 3 HB3 ARG 3 9.812 8.624 -3.252 15 HG2 ARG 3 HG2 ARG 3 11.275 6.789 -3.684 16 HG3 ARG 3 HG3 ARG 3 10.528 6.544 -2.104 17 HD2 ARG 3 HD2 ARG 3 9.017 4.921 -2.985 18 HD3 ARG 3 HD3 ARG 3 9.493 5.293 -4.642 19 HE ARG 3 HE ARG 3 11.753 4.441 -3.193 20 HH11 ARG 3 HH11 ARG 3 8.770 3.157 -4.505 21 HH12 ARG 3 HH12 ARG 3 9.416 1.570 -4.748 22 HH21 ARG 3 HH21 ARG 3 12.598 2.343 -3.522 23 HH22 ARG 3 HH22 ARG 3 11.585 1.108 -4.191 24 H GLN 4 H GLN 4 8.670 9.800 -1.650 25 HA GLN 4 HA GLN 4 9.734 9.026 0.815 26 HB2 GLN 4 HB2 GLN 4 9.987 11.292 -0.192 27 HB3 GLN 4 HB3 GLN 4 8.303 11.620 0.186 28 HG2 GLN 4 HG2 GLN 4 8.966 11.109 2.620 29 HG3 GLN 4 HG3 GLN 4 10.626 11.316 2.052 30 HE21 GLN 4 HE21 GLN 4 11.397 13.279 2.382 31 HE22 GLN 4 HE22 GLN 4 10.482 14.747 2.376 32 H ALA 5 H ALA 5 6.443 9.964 -0.083 33 HA ALA 5 HA ALA 5 5.251 9.917 2.440 34 HB1 ALA 5 HB1 ALA 5 3.144 9.709 1.285 35 HB2 ALA 5 HB2 ALA 5 3.961 9.146 -0.175 36 HB3 ALA 5 HB3 ALA 5 4.196 10.802 0.386 37 H LYS 6 H LYS 6 5.751 7.326 0.088 38 HA LYS 6 HA LYS 6 4.364 5.308 1.488 39 HB2 LYS 6 HB2 LYS 6 4.757 4.804 -0.759 40 HB3 LYS 6 HB3 LYS 6 6.431 5.334 -0.687 41 HG2 LYS 6 HG2 LYS 6 6.397 2.963 -0.932 42 HG3 LYS 6 HG3 LYS 6 6.948 3.338 0.700 43 HD2 LYS 6 HD2 LYS 6 4.409 3.068 1.290 44 HD3 LYS 6 HD3 LYS 6 4.367 2.147 -0.214 45 HE2 LYS 6 HE2 LYS 6 4.773 0.548 1.451 46 HE3 LYS 6 HE3 LYS 6 6.351 0.846 0.720 47 HZ1 LYS 6 HZ1 LYS 6 6.869 2.246 2.658 48 H ARG 7 H ARG 7 7.830 6.094 1.335 49 HA ARG 7 HA ARG 7 8.743 4.113 3.087 50 HB2 ARG 7 HB2 ARG 7 9.898 6.870 2.597 51 HB3 ARG 7 HB3 ARG 7 10.752 5.529 3.351 52 HG2 ARG 7 HG2 ARG 7 9.630 5.381 0.564 53 HG3 ARG 7 HG3 ARG 7 11.260 5.955 0.915 54 HD2 ARG 7 HD2 ARG 7 10.232 3.286 1.848 55 HD3 ARG 7 HD3 ARG 7 11.024 3.506 0.288 56 HE ARG 7 HE ARG 7 12.282 3.316 2.827 57 HH11 ARG 7 HH11 ARG 7 12.564 4.919 -0.277 58 HH12 ARG 7 HH12 ARG 7 14.272 5.157 -0.134 59 HH21 ARG 7 HH21 ARG 7 14.529 3.630 3.004 60 HH22 ARG 7 HH22 ARG 7 15.389 4.426 1.726 61 H ASN 8 H ASN 8 7.544 7.377 3.735 62 HA ASN 8 HA ASN 8 8.135 7.352 6.517 63 HB2 ASN 8 HB2 ASN 8 7.875 9.457 5.337 64 HB3 ASN 8 HB3 ASN 8 6.216 9.054 4.912 65 HD21 ASN 8 HD21 ASN 8 8.115 10.766 6.995 66 HD22 ASN 8 HD22 ASN 8 6.987 10.994 8.284 67 H ARG 9 H ARG 9 5.122 6.739 4.692 68 HA ARG 9 HA ARG 9 3.585 6.297 7.032 69 HB2 ARG 9 HB2 ARG 9 3.051 5.665 4.141 70 HB3 ARG 9 HB3 ARG 9 1.911 5.262 5.422 71 HG2 ARG 9 HG2 ARG 9 2.159 7.757 6.084 72 HG3 ARG 9 HG3 ARG 9 2.789 7.950 4.451 73 HD2 ARG 9 HD2 ARG 9 0.119 6.705 5.086 74 HD3 ARG 9 HD3 ARG 9 0.340 8.410 4.715 75 HE ARG 9 HE ARG 9 0.699 7.873 2.494 76 HH11 ARG 9 HH11 ARG 9 0.369 4.951 4.397 77 HH12 ARG 9 HH12 ARG 9 0.253 3.919 3.014 78 HH21 ARG 9 HH21 ARG 9 0.510 6.512 0.681 79 HH22 ARG 9 HH22 ARG 9 0.328 4.804 0.904 80 H ASP 10 H ASP 10 5.493 4.088 5.043 81 HA ASP 10 HA ASP 10 4.365 1.688 5.969 82 HB2 ASP 10 HB2 ASP 10 7.027 2.393 4.800 83 HB3 ASP 10 HB3 ASP 10 6.797 0.796 5.511 84 H ARG 11 H ARG 11 6.983 3.672 7.313 85 HA ARG 11 HA ARG 11 7.490 1.869 9.484 86 HB2 ARG 11 HB2 ARG 11 8.349 4.684 8.864 87 HB3 ARG 11 HB3 ARG 11 8.692 3.968 10.431 88 HG2 ARG 11 HG2 ARG 11 10.625 3.678 9.111 89 HG3 ARG 11 HG3 ARG 11 9.848 2.100 9.216 90 HD2 ARG 11 HD2 ARG 11 8.850 2.469 6.994 91 HD3 ARG 11 HD3 ARG 11 9.682 4.020 6.896 92 HE ARG 11 HE ARG 11 10.782 1.472 6.330 93 HH11 ARG 11 HH11 ARG 11 11.626 4.604 7.664 94 HH12 ARG 11 HH12 ARG 11 13.319 4.406 7.366 95 HH21 ARG 11 HH21 ARG 11 13.011 1.230 5.937 96 HH22 ARG 11 HH22 ARG 11 14.105 2.495 6.388 97 H ARG 12 H ARG 12 5.677 4.889 9.116 98 HA ARG 12 HA ARG 12 4.942 5.162 11.822 99 HB2 ARG 12 HB2 ARG 12 4.726 7.050 10.380 100 HB3 ARG 12 HB3 ARG 12 3.680 6.175 9.274 101 HG2 ARG 12 HG2 ARG 12 2.820 6.642 12.099 102 HG3 ARG 12 HG3 ARG 12 2.666 7.919 10.893 103 HD2 ARG 12 HD2 ARG 12 1.475 6.164 9.459 104 HD3 ARG 12 HD3 ARG 12 1.359 5.217 10.941 105 HE ARG 12 HE ARG 12 0.353 7.636 11.649 106 HH11 ARG 12 HH11 ARG 12 -0.379 5.360 9.086 107 HH12 ARG 12 HH12 ARG 12 -2.042 5.830 8.981 108 HH21 ARG 12 HH21 ARG 12 -1.834 8.255 11.495 109 HH22 ARG 12 HH22 ARG 12 -2.864 7.476 10.341 110 H LYS 13 H LYS 13 3.267 3.600 9.092 111 HA LYS 13 HA LYS 13 0.942 2.871 10.482 112 HB2 LYS 13 HB2 LYS 13 1.162 2.800 8.017 113 HB3 LYS 13 HB3 LYS 13 2.250 1.428 8.165 114 HG2 LYS 13 HG2 LYS 13 -0.265 0.980 9.545 115 HG3 LYS 13 HG3 LYS 13 -0.494 1.343 7.835 116 HD2 LYS 13 HD2 LYS 13 -0.238 -0.944 7.769 117 HD3 LYS 13 HD3 LYS 13 1.423 -0.414 7.506 118 HE2 LYS 13 HE2 LYS 13 1.293 -2.253 9.121 119 HE3 LYS 13 HE3 LYS 13 1.931 -0.789 9.858 120 HZ1 LYS 13 HZ1 LYS 13 -0.879 -0.966 10.221 121 H ARG 14 H ARG 14 3.980 1.104 9.935 122 HA ARG 14 HA ARG 14 3.260 -1.285 11.183 123 HB2 ARG 14 HB2 ARG 14 5.354 -0.822 9.828 124 HB3 ARG 14 HB3 ARG 14 6.025 -0.067 11.265 125 HG2 ARG 14 HG2 ARG 14 6.803 -2.358 11.009 126 HG3 ARG 14 HG3 ARG 14 5.842 -2.167 12.477 127 HD2 ARG 14 HD2 ARG 14 3.891 -3.088 11.309 128 HD3 ARG 14 HD3 ARG 14 4.861 -3.290 9.852 129 HE ARG 14 HE ARG 14 5.642 -5.233 10.732 130 HH11 ARG 14 HH11 ARG 14 4.477 -3.263 13.383 131 HH12 ARG 14 HH12 ARG 14 4.814 -4.464 14.582 132 HH21 ARG 14 HH21 ARG 14 6.068 -6.814 12.311 133 HH22 ARG 14 HH22 ARG 14 5.716 -6.482 13.974 134 H GLU 15 H GLU 15 4.500 1.730 12.544 135 HA GLU 15 HA GLU 15 4.761 0.753 15.215 136 HB2 GLU 15 HB2 GLU 15 6.060 2.672 14.535 137 HB3 GLU 15 HB3 GLU 15 4.610 3.551 14.083 138 HG2 GLU 15 HG2 GLU 15 5.499 4.393 16.160 139 HG3 GLU 15 HG3 GLU 15 3.926 3.647 16.424 140 H ARG 16 H ARG 16 2.231 2.400 13.385 141 HA ARG 16 HA ARG 16 0.490 2.937 15.545 142 HB2 ARG 16 HB2 ARG 16 0.264 4.099 13.421 143 HB3 ARG 16 HB3 ARG 16 -0.086 2.586 12.596 144 HG2 ARG 16 HG2 ARG 16 -2.049 2.508 14.383 145 HG3 ARG 16 HG3 ARG 16 -1.817 4.257 14.326 146 HD2 ARG 16 HD2 ARG 16 -1.826 3.118 11.671 147 HD3 ARG 16 HD3 ARG 16 -3.287 2.677 12.551 148 HE ARG 16 HE ARG 16 -2.731 5.179 11.416 149 HH11 ARG 16 HH11 ARG 16 -4.023 3.847 14.390 150 HH12 ARG 16 HH12 ARG 16 -5.050 5.205 14.692 151 HH21 ARG 16 HH21 ARG 16 -4.112 6.953 11.816 152 HH22 ARG 16 HH22 ARG 16 -5.103 6.964 13.235 153 H ASP 17 H ASP 17 0.327 0.382 13.045 154 HA ASP 17 HA ASP 17 -1.757 -1.005 14.439 155 HB2 ASP 17 HB2 ASP 17 -1.381 -2.807 12.712 156 HB3 ASP 17 HB3 ASP 17 -1.806 -1.225 12.089 157 HN1 NH2 18 HN1 NH2 18 1.721 -1.397 14.226 158 HN2 NH2 18 HN2 NH2 18 1.826 -2.675 15.378 Start of MODEL 14 1 H1 ACE 1 H1 ACE 1 8.853 12.067 -3.363 2 H2 ACE 1 H2 ACE 1 7.910 12.867 -2.103 3 H3 ACE 1 H3 ACE 1 7.426 13.013 -3.788 4 H THR 2 H THR 2 7.464 10.648 -4.803 5 HA THR 2 HA THR 2 5.172 9.437 -3.703 6 HB THR 2 HB THR 2 7.191 8.292 -5.641 7 HG1 THR 2 HG1 THR 2 5.894 9.144 -7.203 8 HG21 THR 2 HG21 THR 2 4.464 7.336 -4.783 9 HG22 THR 2 HG22 THR 2 5.974 6.428 -4.854 10 HG23 THR 2 HG23 THR 2 5.155 6.893 -6.344 11 H ARG 3 H ARG 3 8.573 8.384 -3.688 12 HA ARG 3 HA ARG 3 8.133 6.092 -2.098 13 HB2 ARG 3 HB2 ARG 3 10.595 6.142 -1.725 14 HB3 ARG 3 HB3 ARG 3 10.128 6.192 -3.417 15 HG2 ARG 3 HG2 ARG 3 10.642 8.506 -3.571 16 HG3 ARG 3 HG3 ARG 3 10.828 8.640 -1.823 17 HD2 ARG 3 HD2 ARG 3 12.575 6.832 -3.470 18 HD3 ARG 3 HD3 ARG 3 12.955 8.536 -3.241 19 HE ARG 3 HE ARG 3 13.549 8.105 -1.072 20 HH11 ARG 3 HH11 ARG 3 12.109 5.198 -2.408 21 HH12 ARG 3 HH12 ARG 3 12.372 4.272 -0.971 22 HH21 ARG 3 HH21 ARG 3 13.894 6.876 0.795 23 HH22 ARG 3 HH22 ARG 3 13.387 5.221 0.845 24 H GLN 4 H GLN 4 9.106 9.404 -1.276 25 HA GLN 4 HA GLN 4 9.645 8.993 1.438 26 HB2 GLN 4 HB2 GLN 4 10.126 11.072 0.056 27 HB3 GLN 4 HB3 GLN 4 8.436 11.510 0.296 28 HG2 GLN 4 HG2 GLN 4 9.777 12.667 1.903 29 HG3 GLN 4 HG3 GLN 4 8.812 11.452 2.737 30 HE21 GLN 4 HE21 GLN 4 9.879 10.416 4.258 31 HE22 GLN 4 HE22 GLN 4 11.565 10.041 4.250 32 H ALA 5 H ALA 5 6.628 9.863 -0.205 33 HA ALA 5 HA ALA 5 5.026 10.123 2.096 34 HB1 ALA 5 HB1 ALA 5 4.512 9.725 -0.804 35 HB2 ALA 5 HB2 ALA 5 4.005 11.033 0.264 36 HB3 ALA 5 HB3 ALA 5 3.180 9.476 0.326 37 H LYS 6 H LYS 6 5.610 7.354 -0.054 38 HA LYS 6 HA LYS 6 3.856 5.578 1.264 39 HB2 LYS 6 HB2 LYS 6 4.504 5.085 -0.979 40 HB3 LYS 6 HB3 LYS 6 6.213 5.122 -0.561 41 HG2 LYS 6 HG2 LYS 6 5.483 2.845 -0.856 42 HG3 LYS 6 HG3 LYS 6 5.900 3.132 0.834 43 HD2 LYS 6 HD2 LYS 6 3.359 3.665 1.077 44 HD3 LYS 6 HD3 LYS 6 3.215 2.734 -0.416 45 HE2 LYS 6 HE2 LYS 6 2.889 1.227 1.400 46 HE3 LYS 6 HE3 LYS 6 4.479 0.893 0.716 47 HZ1 LYS 6 HZ1 LYS 6 5.394 2.218 2.600 48 H ARG 7 H ARG 7 7.406 5.877 1.422 49 HA ARG 7 HA ARG 7 7.856 3.918 3.359 50 HB2 ARG 7 HB2 ARG 7 9.346 6.320 2.416 51 HB3 ARG 7 HB3 ARG 7 9.864 5.583 3.924 52 HG2 ARG 7 HG2 ARG 7 11.055 4.823 1.837 53 HG3 ARG 7 HG3 ARG 7 10.408 3.552 2.873 54 HD2 ARG 7 HD2 ARG 7 8.524 3.245 1.405 55 HD3 ARG 7 HD3 ARG 7 9.012 4.629 0.426 56 HE ARG 7 HE ARG 7 11.148 2.895 0.379 57 HH11 ARG 7 HH11 ARG 7 7.772 2.714 -0.523 58 HH12 ARG 7 HH12 ARG 7 8.052 1.614 -1.828 59 HH21 ARG 7 HH21 ARG 7 11.518 1.453 -1.337 60 HH22 ARG 7 HH22 ARG 7 10.187 0.897 -2.294 61 H ASN 8 H ASN 8 7.181 7.371 3.712 62 HA ASN 8 HA ASN 8 7.376 7.499 6.517 63 HB2 ASN 8 HB2 ASN 8 7.309 9.459 4.900 64 HB3 ASN 8 HB3 ASN 8 5.572 9.197 4.788 65 HD21 ASN 8 HD21 ASN 8 7.846 11.028 6.238 66 HD22 ASN 8 HD22 ASN 8 7.001 11.478 7.675 67 H ARG 9 H ARG 9 4.526 7.131 4.400 68 HA ARG 9 HA ARG 9 2.619 6.977 6.442 69 HB2 ARG 9 HB2 ARG 9 2.636 6.108 3.573 70 HB3 ARG 9 HB3 ARG 9 1.252 5.768 4.605 71 HG2 ARG 9 HG2 ARG 9 2.216 8.541 4.698 72 HG3 ARG 9 HG3 ARG 9 1.560 8.024 3.144 73 HD2 ARG 9 HD2 ARG 9 -0.136 9.038 4.646 74 HD3 ARG 9 HD3 ARG 9 -0.515 7.388 4.160 75 HE ARG 9 HE ARG 9 0.840 7.326 6.620 76 HH11 ARG 9 HH11 ARG 9 -2.237 8.358 5.313 77 HH12 ARG 9 HH12 ARG 9 -3.106 8.040 6.776 78 HH21 ARG 9 HH21 ARG 9 -0.297 6.916 8.547 79 HH22 ARG 9 HH22 ARG 9 -2.001 7.217 8.618 80 H ASP 10 H ASP 10 4.260 4.323 4.699 81 HA ASP 10 HA ASP 10 2.922 2.254 6.079 82 HB2 ASP 10 HB2 ASP 10 5.605 2.324 4.703 83 HB3 ASP 10 HB3 ASP 10 4.963 0.865 5.451 84 H ARG 11 H ARG 11 5.883 4.040 6.750 85 HA ARG 11 HA ARG 11 6.775 2.571 8.954 86 HB2 ARG 11 HB2 ARG 11 7.760 4.646 7.548 87 HB3 ARG 11 HB3 ARG 11 7.202 5.508 8.976 88 HG2 ARG 11 HG2 ARG 11 8.643 4.308 10.391 89 HG3 ARG 11 HG3 ARG 11 8.956 3.081 9.163 90 HD2 ARG 11 HD2 ARG 11 10.868 4.549 9.355 91 HD3 ARG 11 HD3 ARG 11 10.093 4.784 7.789 92 HE ARG 11 HE ARG 11 9.680 6.942 8.373 93 HH11 ARG 11 HH11 ARG 11 10.315 5.152 11.315 94 HH12 ARG 11 HH12 ARG 11 10.249 6.556 12.323 95 HH21 ARG 11 HH21 ARG 11 9.588 8.777 9.702 96 HH22 ARG 11 HH22 ARG 11 9.835 8.617 11.408 97 H ARG 12 H ARG 12 4.421 5.206 8.711 98 HA ARG 12 HA ARG 12 4.050 5.655 11.478 99 HB2 ARG 12 HB2 ARG 12 2.031 5.951 9.237 100 HB3 ARG 12 HB3 ARG 12 1.855 6.616 10.849 101 HG2 ARG 12 HG2 ARG 12 3.941 7.967 10.381 102 HG3 ARG 12 HG3 ARG 12 3.783 7.443 8.705 103 HD2 ARG 12 HD2 ARG 12 2.662 9.479 8.709 104 HD3 ARG 12 HD3 ARG 12 1.362 8.306 8.886 105 HE ARG 12 HE ARG 12 2.194 9.090 11.445 106 HH11 ARG 12 HH11 ARG 12 0.521 10.408 8.663 107 HH12 ARG 12 HH12 ARG 12 -0.329 11.602 9.583 108 HH21 ARG 12 HH21 ARG 12 1.082 10.683 12.651 109 HH22 ARG 12 HH22 ARG 12 -0.009 11.761 11.846 110 H LYS 13 H LYS 13 2.217 3.675 9.158 111 HA LYS 13 HA LYS 13 0.481 2.567 11.101 112 HB2 LYS 13 HB2 LYS 13 0.124 2.866 8.570 113 HB3 LYS 13 HB3 LYS 13 1.014 1.360 8.404 114 HG2 LYS 13 HG2 LYS 13 -1.452 1.100 8.383 115 HG3 LYS 13 HG3 LYS 13 -0.644 0.162 9.636 116 HD2 LYS 13 HD2 LYS 13 -1.178 2.521 10.933 117 HD3 LYS 13 HD3 LYS 13 -2.572 2.362 9.866 118 HE2 LYS 13 HE2 LYS 13 -2.830 1.334 12.149 119 HE3 LYS 13 HE3 LYS 13 -3.149 0.252 10.794 120 HZ1 LYS 13 HZ1 LYS 13 -0.500 -0.118 11.387 121 H ARG 14 H ARG 14 3.415 1.280 9.528 122 HA ARG 14 HA ARG 14 3.199 -1.305 10.637 123 HB2 ARG 14 HB2 ARG 14 5.511 -1.635 10.067 124 HB3 ARG 14 HB3 ARG 14 4.758 -0.715 8.776 125 HG2 ARG 14 HG2 ARG 14 6.123 1.022 9.068 126 HG3 ARG 14 HG3 ARG 14 5.989 0.967 10.819 127 HD2 ARG 14 HD2 ARG 14 8.223 0.489 10.474 128 HD3 ARG 14 HD3 ARG 14 7.514 -1.113 10.634 129 HE ARG 14 HE ARG 14 7.594 -0.315 7.913 130 HH11 ARG 14 HH11 ARG 14 9.569 -1.573 10.507 131 HH12 ARG 14 HH12 ARG 14 10.795 -2.186 9.452 132 HH21 ARG 14 HH21 ARG 14 9.220 -1.119 6.511 133 HH22 ARG 14 HH22 ARG 14 10.601 -1.923 7.178 134 H GLU 15 H GLU 15 4.624 1.679 11.854 135 HA GLU 15 HA GLU 15 5.883 0.532 14.111 136 HB2 GLU 15 HB2 GLU 15 6.502 2.712 13.119 137 HB3 GLU 15 HB3 GLU 15 4.979 3.382 13.688 138 HG2 GLU 15 HG2 GLU 15 6.736 4.034 15.176 139 HG3 GLU 15 HG3 GLU 15 5.667 2.902 16.002 140 H ARG 16 H ARG 16 2.809 2.337 13.809 141 HA ARG 16 HA ARG 16 2.129 2.099 16.536 142 HB2 ARG 16 HB2 ARG 16 -0.094 2.875 15.884 143 HB3 ARG 16 HB3 ARG 16 1.166 3.829 15.121 144 HG2 ARG 16 HG2 ARG 16 0.842 2.499 13.052 145 HG3 ARG 16 HG3 ARG 16 -0.514 1.693 13.838 146 HD2 ARG 16 HD2 ARG 16 -0.297 4.667 13.376 147 HD3 ARG 16 HD3 ARG 16 -1.210 3.555 12.366 148 HE ARG 16 HE ARG 16 -2.850 3.453 13.971 149 HH11 ARG 16 HH11 ARG 16 -0.123 5.241 15.265 150 HH12 ARG 16 HH12 ARG 16 -0.960 5.697 16.707 151 HH21 ARG 16 HH21 ARG 16 -3.933 4.066 15.864 152 HH22 ARG 16 HH22 ARG 16 -3.120 5.031 17.050 153 H ASP 17 H ASP 17 1.037 0.231 13.707 154 HA ASP 17 HA ASP 17 -0.580 -1.532 15.284 155 HB2 ASP 17 HB2 ASP 17 0.386 -1.702 12.430 156 HB3 ASP 17 HB3 ASP 17 -0.695 -2.882 13.158 157 HN1 NH2 18 HN1 NH2 18 2.578 -1.869 13.683 158 HN2 NH2 18 HN2 NH2 18 3.079 -3.251 14.589 Start of MODEL 15 1 H1 ACE 1 H1 ACE 1 6.237 12.500 -3.816 2 H2 ACE 1 H2 ACE 1 5.383 13.207 -2.442 3 H3 ACE 1 H3 ACE 1 4.491 12.749 -3.885 4 H THR 2 H THR 2 4.763 10.454 -4.535 5 HA THR 2 HA THR 2 3.797 8.883 -2.407 6 HB THR 2 HB THR 2 3.214 8.433 -4.748 7 HG1 THR 2 HG1 THR 2 4.538 6.219 -3.521 8 HG21 THR 2 HG21 THR 2 4.666 7.748 -6.375 9 HG22 THR 2 HG22 THR 2 5.775 6.997 -5.228 10 HG23 THR 2 HG23 THR 2 5.764 8.749 -5.426 11 H ARG 3 H ARG 3 7.034 9.281 -3.730 12 HA ARG 3 HA ARG 3 8.258 7.020 -2.609 13 HB2 ARG 3 HB2 ARG 3 9.313 9.733 -3.375 14 HB3 ARG 3 HB3 ARG 3 10.364 8.487 -2.719 15 HG2 ARG 3 HG2 ARG 3 9.754 7.008 -4.578 16 HG3 ARG 3 HG3 ARG 3 8.729 8.282 -5.241 17 HD2 ARG 3 HD2 ARG 3 10.654 9.726 -5.532 18 HD3 ARG 3 HD3 ARG 3 11.696 8.536 -4.754 19 HE ARG 3 HE ARG 3 10.495 7.291 -6.936 20 HH11 ARG 3 HH11 ARG 3 12.733 9.921 -6.352 21 HH12 ARG 3 HH12 ARG 3 13.560 9.716 -7.858 22 HH21 ARG 3 HH21 ARG 3 11.595 7.022 -8.919 23 HH22 ARG 3 HH22 ARG 3 12.915 8.072 -9.314 24 H GLN 4 H GLN 4 8.125 10.343 -1.357 25 HA GLN 4 HA GLN 4 9.365 9.694 1.118 26 HB2 GLN 4 HB2 GLN 4 9.503 11.947 0.281 27 HB3 GLN 4 HB3 GLN 4 7.753 12.097 0.251 28 HG2 GLN 4 HG2 GLN 4 7.734 11.904 2.710 29 HG3 GLN 4 HG3 GLN 4 9.494 11.853 2.693 30 HE21 GLN 4 HE21 GLN 4 10.367 13.721 3.225 31 HE22 GLN 4 HE22 GLN 4 9.742 15.287 2.850 32 H ALA 5 H ALA 5 6.000 10.067 0.095 33 HA ALA 5 HA ALA 5 4.810 9.897 2.637 34 HB1 ALA 5 HB1 ALA 5 3.504 10.722 0.840 35 HB2 ALA 5 HB2 ALA 5 2.759 9.213 1.361 36 HB3 ALA 5 HB3 ALA 5 3.744 9.243 -0.100 37 H LYS 6 H LYS 6 5.631 7.372 0.272 38 HA LYS 6 HA LYS 6 4.463 5.257 1.781 39 HB2 LYS 6 HB2 LYS 6 4.877 5.123 -0.668 40 HB3 LYS 6 HB3 LYS 6 6.604 5.045 -0.342 41 HG2 LYS 6 HG2 LYS 6 4.865 3.070 1.020 42 HG3 LYS 6 HG3 LYS 6 5.127 2.878 -0.713 43 HD2 LYS 6 HD2 LYS 6 7.312 2.318 -0.456 44 HD3 LYS 6 HD3 LYS 6 7.537 3.397 0.920 45 HE2 LYS 6 HE2 LYS 6 5.777 1.063 1.359 46 HE3 LYS 6 HE3 LYS 6 7.488 0.714 1.117 47 HZ1 LYS 6 HZ1 LYS 6 7.498 2.703 2.972 48 H ARG 7 H ARG 7 7.842 6.297 1.343 49 HA ARG 7 HA ARG 7 9.115 4.431 2.937 50 HB2 ARG 7 HB2 ARG 7 9.701 7.282 2.250 51 HB3 ARG 7 HB3 ARG 7 10.689 6.482 3.462 52 HG2 ARG 7 HG2 ARG 7 10.262 5.199 0.798 53 HG3 ARG 7 HG3 ARG 7 11.441 6.498 0.982 54 HD2 ARG 7 HD2 ARG 7 12.633 4.473 1.272 55 HD3 ARG 7 HD3 ARG 7 12.440 5.170 2.877 56 HE ARG 7 HE ARG 7 10.348 3.339 2.323 57 HH11 ARG 7 HH11 ARG 7 13.725 3.481 3.214 58 HH12 ARG 7 HH12 ARG 7 13.733 1.901 3.920 59 HH21 ARG 7 HH21 ARG 7 10.355 1.261 3.259 60 HH22 ARG 7 HH22 ARG 7 11.819 0.637 3.944 61 H ASN 8 H ASN 8 7.695 7.520 3.925 62 HA ASN 8 HA ASN 8 8.284 7.188 6.698 63 HB2 ASN 8 HB2 ASN 8 7.960 9.386 5.535 64 HB3 ASN 8 HB3 ASN 8 6.243 9.021 5.419 65 HD21 ASN 8 HD21 ASN 8 8.419 10.730 7.101 66 HD22 ASN 8 HD22 ASN 8 7.616 10.835 8.626 67 H ARG 9 H ARG 9 5.478 6.509 4.664 68 HA ARG 9 HA ARG 9 3.655 5.953 6.762 69 HB2 ARG 9 HB2 ARG 9 2.892 6.520 4.518 70 HB3 ARG 9 HB3 ARG 9 3.631 5.060 3.875 71 HG2 ARG 9 HG2 ARG 9 2.092 3.687 5.155 72 HG3 ARG 9 HG3 ARG 9 1.375 5.132 5.871 73 HD2 ARG 9 HD2 ARG 9 1.377 4.412 2.939 74 HD3 ARG 9 HD3 ARG 9 0.007 4.264 4.036 75 HE ARG 9 HE ARG 9 0.870 6.614 2.694 76 HH11 ARG 9 HH11 ARG 9 -0.638 5.512 5.658 77 HH12 ARG 9 HH12 ARG 9 -1.365 7.044 5.998 78 HH21 ARG 9 HH21 ARG 9 -0.101 8.627 3.151 79 HH22 ARG 9 HH22 ARG 9 -1.063 8.809 4.580 80 H ASP 10 H ASP 10 6.076 3.971 5.160 81 HA ASP 10 HA ASP 10 5.043 1.443 5.770 82 HB2 ASP 10 HB2 ASP 10 7.749 2.498 5.102 83 HB3 ASP 10 HB3 ASP 10 7.646 0.878 5.781 84 H ARG 11 H ARG 11 7.312 3.466 7.650 85 HA ARG 11 HA ARG 11 7.385 1.559 9.807 86 HB2 ARG 11 HB2 ARG 11 9.148 3.420 9.087 87 HB3 ARG 11 HB3 ARG 11 8.237 4.383 10.242 88 HG2 ARG 11 HG2 ARG 11 9.443 3.492 11.868 89 HG3 ARG 11 HG3 ARG 11 8.714 1.927 11.507 90 HD2 ARG 11 HD2 ARG 11 10.493 1.641 9.737 91 HD3 ARG 11 HD3 ARG 11 11.275 3.070 10.406 92 HE ARG 11 HE ARG 11 11.440 0.444 11.411 93 HH11 ARG 11 HH11 ARG 11 11.205 3.758 12.546 94 HH12 ARG 11 HH12 ARG 11 11.928 3.404 14.078 95 HH21 ARG 11 HH21 ARG 11 12.401 0.003 13.415 96 HH22 ARG 11 HH22 ARG 11 12.609 1.277 14.570 97 H ARG 12 H ARG 12 5.832 4.695 9.235 98 HA ARG 12 HA ARG 12 4.642 5.061 11.737 99 HB2 ARG 12 HB2 ARG 12 3.780 5.910 8.969 100 HB3 ARG 12 HB3 ARG 12 2.906 6.385 10.416 101 HG2 ARG 12 HG2 ARG 12 5.808 7.000 9.905 102 HG3 ARG 12 HG3 ARG 12 4.474 8.106 9.572 103 HD2 ARG 12 HD2 ARG 12 3.838 7.907 11.994 104 HD3 ARG 12 HD3 ARG 12 5.337 7.018 12.249 105 HE ARG 12 HE ARG 12 5.047 9.816 12.083 106 HH11 ARG 12 HH11 ARG 12 7.272 7.258 11.161 107 HH12 ARG 12 HH12 ARG 12 8.632 8.323 11.067 108 HH21 ARG 12 HH21 ARG 12 6.837 11.192 11.962 109 HH22 ARG 12 HH22 ARG 12 8.387 10.556 11.522 110 H LYS 13 H LYS 13 3.559 3.268 8.902 111 HA LYS 13 HA LYS 13 0.971 2.626 9.823 112 HB2 LYS 13 HB2 LYS 13 1.585 2.475 7.469 113 HB3 LYS 13 HB3 LYS 13 2.757 1.221 7.830 114 HG2 LYS 13 HG2 LYS 13 0.974 0.063 6.928 115 HG3 LYS 13 HG3 LYS 13 0.759 -0.147 8.659 116 HD2 LYS 13 HD2 LYS 13 -0.655 1.990 7.073 117 HD3 LYS 13 HD3 LYS 13 -1.330 0.382 7.321 118 HE2 LYS 13 HE2 LYS 13 -0.775 2.523 9.360 119 HE3 LYS 13 HE3 LYS 13 -2.311 1.756 8.964 120 HZ1 LYS 13 HZ1 LYS 13 -0.212 0.078 10.091 121 H ARG 14 H ARG 14 3.933 0.628 9.725 122 HA ARG 14 HA ARG 14 2.803 -1.545 11.125 123 HB2 ARG 14 HB2 ARG 14 5.112 -2.317 11.452 124 HB3 ARG 14 HB3 ARG 14 4.821 -1.805 9.798 125 HG2 ARG 14 HG2 ARG 14 5.905 0.357 10.328 126 HG3 ARG 14 HG3 ARG 14 6.297 -0.277 11.927 127 HD2 ARG 14 HD2 ARG 14 7.179 -1.442 9.289 128 HD3 ARG 14 HD3 ARG 14 8.183 -0.498 10.387 129 HE ARG 14 HE ARG 14 7.214 -2.641 11.849 130 HH11 ARG 14 HH11 ARG 14 9.208 -2.180 9.012 131 HH12 ARG 14 HH12 ARG 14 10.148 -3.607 9.287 132 HH21 ARG 14 HH21 ARG 14 8.448 -4.521 12.211 133 HH22 ARG 14 HH22 ARG 14 9.715 -4.940 11.108 134 H GLU 15 H GLU 15 4.502 1.333 12.267 135 HA GLU 15 HA GLU 15 4.695 0.484 14.986 136 HB2 GLU 15 HB2 GLU 15 4.929 3.209 13.704 137 HB3 GLU 15 HB3 GLU 15 5.224 2.906 15.410 138 HG2 GLU 15 HG2 GLU 15 6.726 1.596 13.157 139 HG3 GLU 15 HG3 GLU 15 7.278 3.018 14.038 140 H ARG 16 H ARG 16 2.464 2.636 13.251 141 HA ARG 16 HA ARG 16 0.952 3.308 15.567 142 HB2 ARG 16 HB2 ARG 16 1.071 4.740 13.558 143 HB3 ARG 16 HB3 ARG 16 0.161 3.529 12.664 144 HG2 ARG 16 HG2 ARG 16 -1.795 4.180 13.529 145 HG3 ARG 16 HG3 ARG 16 -1.125 4.386 15.148 146 HD2 ARG 16 HD2 ARG 16 -0.023 6.502 14.246 147 HD3 ARG 16 HD3 ARG 16 -1.077 6.326 12.844 148 HE ARG 16 HE ARG 16 -2.740 7.233 14.100 149 HH11 ARG 16 HH11 ARG 16 -0.430 5.785 16.306 150 HH12 ARG 16 HH12 ARG 16 -1.300 6.261 17.723 151 HH21 ARG 16 HH21 ARG 16 -3.869 7.870 15.983 152 HH22 ARG 16 HH22 ARG 16 -3.246 7.442 17.541 153 H ASP 17 H ASP 17 0.246 1.147 12.813 154 HA ASP 17 HA ASP 17 -2.219 0.248 13.902 155 HB2 ASP 17 HB2 ASP 17 -0.493 -1.078 11.803 156 HB3 ASP 17 HB3 ASP 17 -2.176 -1.455 12.138 157 HN1 NH2 18 HN1 NH2 18 0.911 -1.412 13.551 158 HN2 NH2 18 HN2 NH2 18 0.663 -2.520 14.852 Start of MODEL 16 1 H1 ACE 1 H1 ACE 1 6.885 12.932 -3.179 2 H2 ACE 1 H2 ACE 1 6.481 12.458 -4.832 3 H3 ACE 1 H3 ACE 1 7.949 11.852 -4.078 4 H THR 2 H THR 2 6.273 10.138 -5.205 5 HA THR 2 HA THR 2 4.300 9.143 -3.442 6 HB THR 2 HB THR 2 5.847 7.716 -5.609 7 HG1 THR 2 HG1 THR 2 4.628 8.983 -6.793 8 HG21 THR 2 HG21 THR 2 3.683 6.276 -5.577 9 HG22 THR 2 HG22 THR 2 3.501 6.887 -3.932 10 HG23 THR 2 HG23 THR 2 4.936 5.962 -4.375 11 H ARG 3 H ARG 3 7.700 8.230 -3.960 12 HA ARG 3 HA ARG 3 7.702 6.080 -2.137 13 HB2 ARG 3 HB2 ARG 3 9.989 7.747 -3.183 14 HB3 ARG 3 HB3 ARG 3 10.184 6.280 -2.232 15 HG2 ARG 3 HG2 ARG 3 8.946 5.042 -3.992 16 HG3 ARG 3 HG3 ARG 3 8.932 6.519 -4.956 17 HD2 ARG 3 HD2 ARG 3 10.751 5.210 -5.739 18 HD3 ARG 3 HD3 ARG 3 11.441 6.528 -4.797 19 HE ARG 3 HE ARG 3 11.516 3.704 -4.178 20 HH11 ARG 3 HH11 ARG 3 12.019 6.956 -2.934 21 HH12 ARG 3 HH12 ARG 3 12.922 6.409 -1.563 22 HH21 ARG 3 HH21 ARG 3 12.724 3.021 -2.385 23 HH22 ARG 3 HH22 ARG 3 13.330 4.187 -1.257 24 H GLN 4 H GLN 4 8.712 9.490 -1.699 25 HA GLN 4 HA GLN 4 9.629 9.143 0.942 26 HB2 GLN 4 HB2 GLN 4 10.206 11.141 -0.316 27 HB3 GLN 4 HB3 GLN 4 8.518 11.627 -0.369 28 HG2 GLN 4 HG2 GLN 4 8.468 12.053 1.964 29 HG3 GLN 4 HG3 GLN 4 10.037 11.283 2.205 30 HE21 GLN 4 HE21 GLN 4 11.626 12.652 2.530 31 HE22 GLN 4 HE22 GLN 4 11.750 14.251 1.884 32 H ALA 5 H ALA 5 6.443 10.037 -0.322 33 HA ALA 5 HA ALA 5 5.209 10.431 2.200 34 HB1 ALA 5 HB1 ALA 5 4.331 11.225 -0.029 35 HB2 ALA 5 HB2 ALA 5 3.141 10.482 1.040 36 HB3 ALA 5 HB3 ALA 5 3.799 9.569 -0.318 37 H LYS 6 H LYS 6 5.578 7.626 0.088 38 HA LYS 6 HA LYS 6 3.957 5.889 1.665 39 HB2 LYS 6 HB2 LYS 6 4.226 5.470 -0.700 40 HB3 LYS 6 HB3 LYS 6 5.967 5.307 -0.509 41 HG2 LYS 6 HG2 LYS 6 4.179 3.499 1.033 42 HG3 LYS 6 HG3 LYS 6 4.420 3.207 -0.690 43 HD2 LYS 6 HD2 LYS 6 6.659 2.736 -0.436 44 HD3 LYS 6 HD3 LYS 6 6.797 3.671 1.052 45 HE2 LYS 6 HE2 LYS 6 4.970 1.385 1.209 46 HE3 LYS 6 HE3 LYS 6 6.655 0.957 0.913 47 HZ1 LYS 6 HZ1 LYS 6 7.209 2.187 2.953 48 H ARG 7 H ARG 7 7.472 6.269 1.294 49 HA ARG 7 HA ARG 7 8.308 4.218 2.982 50 HB2 ARG 7 HB2 ARG 7 9.552 6.894 2.348 51 HB3 ARG 7 HB3 ARG 7 10.361 5.688 3.335 52 HG2 ARG 7 HG2 ARG 7 9.380 4.735 0.729 53 HG3 ARG 7 HG3 ARG 7 10.677 5.930 0.672 54 HD2 ARG 7 HD2 ARG 7 11.619 3.704 0.693 55 HD3 ARG 7 HD3 ARG 7 12.002 4.526 2.204 56 HE ARG 7 HE ARG 7 9.637 2.978 2.463 57 HH11 ARG 7 HH11 ARG 7 13.121 2.699 2.331 58 HH12 ARG 7 HH12 ARG 7 13.159 1.218 3.228 59 HH21 ARG 7 HH21 ARG 7 9.689 1.027 3.646 60 HH22 ARG 7 HH22 ARG 7 11.211 0.268 3.973 61 H ASN 8 H ASN 8 7.494 7.565 3.710 62 HA ASN 8 HA ASN 8 8.110 7.485 6.465 63 HB2 ASN 8 HB2 ASN 8 8.039 9.602 5.395 64 HB3 ASN 8 HB3 ASN 8 6.428 9.308 4.757 65 HD21 ASN 8 HD21 ASN 8 5.031 10.578 5.650 66 HD22 ASN 8 HD22 ASN 8 4.962 11.028 7.316 67 H ARG 9 H ARG 9 5.044 7.079 4.694 68 HA ARG 9 HA ARG 9 3.451 6.772 7.018 69 HB2 ARG 9 HB2 ARG 9 1.695 5.951 5.511 70 HB3 ARG 9 HB3 ARG 9 2.427 7.439 4.936 71 HG2 ARG 9 HG2 ARG 9 3.760 6.162 3.341 72 HG3 ARG 9 HG3 ARG 9 3.014 4.671 3.910 73 HD2 ARG 9 HD2 ARG 9 1.407 6.975 2.842 74 HD3 ARG 9 HD3 ARG 9 2.057 5.716 1.792 75 HE ARG 9 HE ARG 9 -0.235 5.527 3.453 76 HH11 ARG 9 HH11 ARG 9 2.448 3.645 2.214 77 HH12 ARG 9 HH12 ARG 9 1.625 2.133 2.386 78 HH21 ARG 9 HH21 ARG 9 -1.312 3.528 3.675 79 HH22 ARG 9 HH22 ARG 9 -0.509 2.066 3.208 80 H ASP 10 H ASP 10 5.220 4.429 5.033 81 HA ASP 10 HA ASP 10 4.010 2.088 5.990 82 HB2 ASP 10 HB2 ASP 10 6.824 2.601 5.029 83 HB3 ASP 10 HB3 ASP 10 6.270 1.004 5.510 84 H ARG 11 H ARG 11 6.794 3.899 7.218 85 HA ARG 11 HA ARG 11 7.378 2.130 9.342 86 HB2 ARG 11 HB2 ARG 11 9.028 3.667 8.403 87 HB3 ARG 11 HB3 ARG 11 8.103 5.040 8.987 88 HG2 ARG 11 HG2 ARG 11 8.662 4.625 11.213 89 HG3 ARG 11 HG3 ARG 11 9.151 2.964 10.875 90 HD2 ARG 11 HD2 ARG 11 11.073 4.457 11.273 91 HD3 ARG 11 HD3 ARG 11 11.093 3.732 9.668 92 HE ARG 11 HE ARG 11 11.002 5.827 8.786 93 HH11 ARG 11 HH11 ARG 11 9.827 6.018 12.083 94 HH12 ARG 11 HH12 ARG 11 9.657 7.739 12.048 95 HH21 ARG 11 HH21 ARG 11 10.783 8.092 8.755 96 HH22 ARG 11 HH22 ARG 11 10.201 8.918 10.162 97 H ARG 12 H ARG 12 5.493 5.169 9.267 98 HA ARG 12 HA ARG 12 5.046 5.273 12.051 99 HB2 ARG 12 HB2 ARG 12 3.123 6.766 11.496 100 HB3 ARG 12 HB3 ARG 12 4.646 7.248 10.767 101 HG2 ARG 12 HG2 ARG 12 3.966 6.648 8.637 102 HG3 ARG 12 HG3 ARG 12 2.687 5.593 9.232 103 HD2 ARG 12 HD2 ARG 12 2.677 8.577 9.608 104 HD3 ARG 12 HD3 ARG 12 1.929 7.775 8.227 105 HE ARG 12 HE ARG 12 0.875 7.974 10.863 106 HH11 ARG 12 HH11 ARG 12 0.968 5.887 8.049 107 HH12 ARG 12 HH12 ARG 12 -0.498 5.065 8.460 108 HH21 ARG 12 HH21 ARG 12 -1.060 6.881 11.395 109 HH22 ARG 12 HH22 ARG 12 -1.648 5.627 10.355 110 H LYS 13 H LYS 13 3.069 3.856 9.441 111 HA LYS 13 HA LYS 13 1.000 3.023 11.199 112 HB2 LYS 13 HB2 LYS 13 0.054 1.853 9.334 113 HB3 LYS 13 HB3 LYS 13 0.678 3.385 8.756 114 HG2 LYS 13 HG2 LYS 13 1.818 2.316 7.198 115 HG3 LYS 13 HG3 LYS 13 2.754 1.508 8.449 116 HD2 LYS 13 HD2 LYS 13 0.090 0.514 7.447 117 HD3 LYS 13 HD3 LYS 13 1.637 -0.016 6.794 118 HE2 LYS 13 HE2 LYS 13 1.199 -1.676 8.320 119 HE3 LYS 13 HE3 LYS 13 2.176 -0.575 9.284 120 HZ1 LYS 13 HZ1 LYS 13 -0.499 0.129 9.646 121 H ARG 14 H ARG 14 3.900 1.418 9.936 122 HA ARG 14 HA ARG 14 3.303 -1.192 10.673 123 HB2 ARG 14 HB2 ARG 14 5.365 -0.245 9.410 124 HB3 ARG 14 HB3 ARG 14 6.082 -0.095 11.009 125 HG2 ARG 14 HG2 ARG 14 6.795 -2.162 10.074 126 HG3 ARG 14 HG3 ARG 14 5.631 -2.529 11.352 127 HD2 ARG 14 HD2 ARG 14 3.877 -2.558 9.490 128 HD3 ARG 14 HD3 ARG 14 5.239 -2.610 8.374 129 HE ARG 14 HE ARG 14 5.486 -4.814 8.869 130 HH11 ARG 14 HH11 ARG 14 3.667 -3.328 11.465 131 HH12 ARG 14 HH12 ARG 14 3.404 -4.821 12.299 132 HH21 ARG 14 HH21 ARG 14 5.127 -6.776 9.971 133 HH22 ARG 14 HH22 ARG 14 4.225 -6.775 11.449 134 H GLU 15 H GLU 15 4.589 1.448 12.624 135 HA GLU 15 HA GLU 15 5.040 -0.138 14.952 136 HB2 GLU 15 HB2 GLU 15 4.696 2.859 14.737 137 HB3 GLU 15 HB3 GLU 15 5.383 1.985 16.100 138 HG2 GLU 15 HG2 GLU 15 6.558 1.945 13.333 139 HG3 GLU 15 HG3 GLU 15 7.042 3.081 14.589 140 H ARG 16 H ARG 16 2.394 1.960 13.852 141 HA ARG 16 HA ARG 16 0.892 1.629 16.276 142 HB2 ARG 16 HB2 ARG 16 -0.007 2.688 13.595 143 HB3 ARG 16 HB3 ARG 16 -0.894 2.831 15.107 144 HG2 ARG 16 HG2 ARG 16 1.797 4.046 14.518 145 HG3 ARG 16 HG3 ARG 16 0.255 4.902 14.560 146 HD2 ARG 16 HD2 ARG 16 0.001 4.390 16.914 147 HD3 ARG 16 HD3 ARG 16 1.473 3.420 16.887 148 HE ARG 16 HE ARG 16 2.666 5.332 17.151 149 HH11 ARG 16 HH11 ARG 16 -0.474 6.216 15.879 150 HH12 ARG 16 HH12 ARG 16 -0.145 7.914 15.925 151 HH21 ARG 16 HH21 ARG 16 3.085 7.567 17.212 152 HH22 ARG 16 HH22 ARG 16 1.869 8.682 16.687 153 H ASP 17 H ASP 17 0.306 0.492 12.925 154 HA ASP 17 HA ASP 17 -1.836 -1.215 13.731 155 HB2 ASP 17 HB2 ASP 17 -1.953 -1.966 11.460 156 HB3 ASP 17 HB3 ASP 17 -1.628 -0.243 11.432 157 HN1 NH2 18 HN1 NH2 18 1.597 -1.640 13.493 158 HN2 NH2 18 HN2 NH2 18 1.618 -3.321 13.875 Start of MODEL 17 1 H1 ACE 1 H1 ACE 1 7.219 12.465 -3.447 2 H2 ACE 1 H2 ACE 1 5.682 12.522 -4.312 3 H3 ACE 1 H3 ACE 1 7.042 11.638 -4.994 4 H THR 2 H THR 2 6.148 9.704 -5.115 5 HA THR 2 HA THR 2 4.607 8.535 -3.074 6 HB THR 2 HB THR 2 6.264 7.224 -5.234 7 HG1 THR 2 HG1 THR 2 4.520 7.474 -6.466 8 HG21 THR 2 HG21 THR 2 5.872 5.474 -3.739 9 HG22 THR 2 HG22 THR 2 4.504 5.362 -4.846 10 HG23 THR 2 HG23 THR 2 4.295 6.108 -3.262 11 H ARG 3 H ARG 3 8.083 8.458 -3.727 12 HA ARG 3 HA ARG 3 8.837 6.489 -1.910 13 HB2 ARG 3 HB2 ARG 3 10.381 7.295 -3.565 14 HB3 ARG 3 HB3 ARG 3 10.337 8.916 -2.888 15 HG2 ARG 3 HG2 ARG 3 11.152 6.932 -0.931 16 HG3 ARG 3 HG3 ARG 3 12.203 6.958 -2.349 17 HD2 ARG 3 HD2 ARG 3 11.437 9.380 -0.717 18 HD3 ARG 3 HD3 ARG 3 12.950 8.490 -0.551 19 HE ARG 3 HE ARG 3 12.645 9.249 -3.233 20 HH11 ARG 3 HH11 ARG 3 13.257 10.708 -0.108 21 HH12 ARG 3 HH12 ARG 3 14.129 12.048 -0.772 22 HH21 ARG 3 HH21 ARG 3 13.793 11.011 -4.097 23 HH22 ARG 3 HH22 ARG 3 14.434 12.221 -3.036 24 H GLN 4 H GLN 4 8.774 10.021 -1.388 25 HA GLN 4 HA GLN 4 9.502 9.812 1.356 26 HB2 GLN 4 HB2 GLN 4 9.927 11.824 -0.019 27 HB3 GLN 4 HB3 GLN 4 8.196 12.135 -0.072 28 HG2 GLN 4 HG2 GLN 4 8.185 12.355 2.375 29 HG3 GLN 4 HG3 GLN 4 9.929 12.106 2.390 30 HE21 GLN 4 HE21 GLN 4 7.626 14.395 2.560 31 HE22 GLN 4 HE22 GLN 4 8.503 15.754 1.954 32 H ALA 5 H ALA 5 6.393 10.166 -0.305 33 HA ALA 5 HA ALA 5 4.866 10.616 2.038 34 HB1 ALA 5 HB1 ALA 5 4.084 11.302 -0.154 35 HB2 ALA 5 HB2 ALA 5 2.921 10.226 0.622 36 HB3 ALA 5 HB3 ALA 5 3.973 9.615 -0.655 37 H LYS 6 H LYS 6 5.211 7.672 0.037 38 HA LYS 6 HA LYS 6 3.609 6.103 1.767 39 HB2 LYS 6 HB2 LYS 6 3.982 5.575 -0.633 40 HB3 LYS 6 HB3 LYS 6 5.623 5.078 -0.227 41 HG2 LYS 6 HG2 LYS 6 3.930 3.736 1.567 42 HG3 LYS 6 HG3 LYS 6 3.176 3.602 -0.021 43 HD2 LYS 6 HD2 LYS 6 4.932 2.406 -0.901 44 HD3 LYS 6 HD3 LYS 6 6.100 3.077 0.243 45 HE2 LYS 6 HE2 LYS 6 3.878 1.219 1.062 46 HE3 LYS 6 HE3 LYS 6 5.476 0.648 0.581 47 HZ1 LYS 6 HZ1 LYS 6 6.395 1.746 2.493 48 H ARG 7 H ARG 7 7.158 6.235 1.363 49 HA ARG 7 HA ARG 7 7.886 4.256 3.147 50 HB2 ARG 7 HB2 ARG 7 9.217 6.871 2.479 51 HB3 ARG 7 HB3 ARG 7 9.939 5.735 3.606 52 HG2 ARG 7 HG2 ARG 7 9.215 5.070 0.762 53 HG3 ARG 7 HG3 ARG 7 10.820 5.569 1.299 54 HD2 ARG 7 HD2 ARG 7 10.738 3.631 2.921 55 HD3 ARG 7 HD3 ARG 7 9.301 3.084 2.060 56 HE ARG 7 HE ARG 7 10.663 2.255 0.441 57 HH11 ARG 7 HH11 ARG 7 12.457 4.748 2.138 58 HH12 ARG 7 HH12 ARG 7 13.918 4.468 1.252 59 HH21 ARG 7 HH21 ARG 7 12.598 1.884 -0.708 60 HH22 ARG 7 HH22 ARG 7 14.001 2.842 -0.364 61 H ASN 8 H ASN 8 7.040 7.611 3.867 62 HA ASN 8 HA ASN 8 7.641 7.516 6.622 63 HB2 ASN 8 HB2 ASN 8 7.376 9.616 5.314 64 HB3 ASN 8 HB3 ASN 8 5.650 9.298 5.204 65 HD21 ASN 8 HD21 ASN 8 7.987 10.917 6.882 66 HD22 ASN 8 HD22 ASN 8 7.121 11.225 8.344 67 H ARG 9 H ARG 9 4.530 7.224 4.891 68 HA ARG 9 HA ARG 9 3.014 6.713 7.221 69 HB2 ARG 9 HB2 ARG 9 1.207 6.044 5.736 70 HB3 ARG 9 HB3 ARG 9 1.967 7.522 5.169 71 HG2 ARG 9 HG2 ARG 9 3.162 6.277 3.463 72 HG3 ARG 9 HG3 ARG 9 2.470 4.766 4.058 73 HD2 ARG 9 HD2 ARG 9 1.266 5.562 2.092 74 HD3 ARG 9 HD3 ARG 9 0.228 5.575 3.515 75 HE ARG 9 HE ARG 9 1.417 8.110 3.196 76 HH11 ARG 9 HH11 ARG 9 -1.008 6.061 1.717 77 HH12 ARG 9 HH12 ARG 9 -1.920 7.390 1.084 78 HH21 ARG 9 HH21 ARG 9 0.204 9.858 2.361 79 HH22 ARG 9 HH22 ARG 9 -1.233 9.541 1.448 80 H ASP 10 H ASP 10 4.672 4.533 4.970 81 HA ASP 10 HA ASP 10 3.525 2.129 5.863 82 HB2 ASP 10 HB2 ASP 10 6.183 2.757 4.588 83 HB3 ASP 10 HB3 ASP 10 5.776 1.120 5.082 84 H ARG 11 H ARG 11 6.468 3.819 6.915 85 HA ARG 11 HA ARG 11 7.206 1.916 8.868 86 HB2 ARG 11 HB2 ARG 11 8.709 3.652 7.850 87 HB3 ARG 11 HB3 ARG 11 7.894 4.858 8.833 88 HG2 ARG 11 HG2 ARG 11 9.848 4.353 10.002 89 HG3 ARG 11 HG3 ARG 11 8.580 3.459 10.841 90 HD2 ARG 11 HD2 ARG 11 10.302 2.232 8.701 91 HD3 ARG 11 HD3 ARG 11 10.746 2.214 10.405 92 HE ARG 11 HE ARG 11 8.204 1.171 10.303 93 HH11 ARG 11 HH11 ARG 11 11.307 0.359 8.895 94 HH12 ARG 11 HH12 ARG 11 10.973 -1.338 8.836 95 HH21 ARG 11 HH21 ARG 11 7.777 -1.070 10.227 96 HH22 ARG 11 HH22 ARG 11 8.972 -2.149 9.589 97 H ARG 12 H ARG 12 5.446 5.000 9.123 98 HA ARG 12 HA ARG 12 5.115 4.944 11.920 99 HB2 ARG 12 HB2 ARG 12 3.387 6.266 9.819 100 HB3 ARG 12 HB3 ARG 12 3.299 6.589 11.543 101 HG2 ARG 12 HG2 ARG 12 5.685 7.114 9.780 102 HG3 ARG 12 HG3 ARG 12 4.538 8.323 10.350 103 HD2 ARG 12 HD2 ARG 12 6.399 8.498 11.782 104 HD3 ARG 12 HD3 ARG 12 5.184 7.614 12.702 105 HE ARG 12 HE ARG 12 6.852 5.774 11.383 106 HH11 ARG 12 HH11 ARG 12 7.011 8.104 13.996 107 HH12 ARG 12 HH12 ARG 12 8.235 7.232 14.856 108 HH21 ARG 12 HH21 ARG 12 8.461 4.637 12.524 109 HH22 ARG 12 HH22 ARG 12 9.057 5.270 14.022 110 H LYS 13 H LYS 13 3.090 3.720 9.291 111 HA LYS 13 HA LYS 13 0.933 2.902 10.930 112 HB2 LYS 13 HB2 LYS 13 1.775 2.375 8.120 113 HB3 LYS 13 HB3 LYS 13 0.543 1.343 8.829 114 HG2 LYS 13 HG2 LYS 13 0.167 4.258 9.138 115 HG3 LYS 13 HG3 LYS 13 -0.008 3.599 7.512 116 HD2 LYS 13 HD2 LYS 13 -2.170 3.627 8.550 117 HD3 LYS 13 HD3 LYS 13 -1.642 1.952 8.419 118 HE2 LYS 13 HE2 LYS 13 -1.162 3.505 10.935 119 HE3 LYS 13 HE3 LYS 13 -2.742 2.796 10.616 120 HZ1 LYS 13 HZ1 LYS 13 -0.379 1.066 10.527 121 H ARG 14 H ARG 14 3.760 1.144 9.667 122 HA ARG 14 HA ARG 14 2.970 -1.397 10.595 123 HB2 ARG 14 HB2 ARG 14 4.955 -0.608 9.017 124 HB3 ARG 14 HB3 ARG 14 5.868 -0.654 10.518 125 HG2 ARG 14 HG2 ARG 14 4.281 -2.974 9.451 126 HG3 ARG 14 HG3 ARG 14 6.000 -2.728 9.145 127 HD2 ARG 14 HD2 ARG 14 6.563 -3.042 11.392 128 HD3 ARG 14 HD3 ARG 14 4.909 -2.792 11.936 129 HE ARG 14 HE ARG 14 6.084 -5.248 11.173 130 HH11 ARG 14 HH11 ARG 14 3.048 -3.493 10.992 131 HH12 ARG 14 HH12 ARG 14 2.087 -4.930 10.898 132 HH21 ARG 14 HH21 ARG 14 4.805 -7.129 11.062 133 HH22 ARG 14 HH22 ARG 14 3.082 -6.991 10.940 134 H GLU 15 H GLU 15 4.965 1.131 12.103 135 HA GLU 15 HA GLU 15 5.528 -0.311 14.473 136 HB2 GLU 15 HB2 GLU 15 6.902 1.555 13.776 137 HB3 GLU 15 HB3 GLU 15 5.536 2.654 13.894 138 HG2 GLU 15 HG2 GLU 15 5.471 2.249 16.330 139 HG3 GLU 15 HG3 GLU 15 6.909 1.238 16.173 140 H ARG 16 H ARG 16 3.049 2.115 13.693 141 HA ARG 16 HA ARG 16 1.904 2.146 16.306 142 HB2 ARG 16 HB2 ARG 16 1.770 3.853 14.260 143 HB3 ARG 16 HB3 ARG 16 0.300 2.952 13.931 144 HG2 ARG 16 HG2 ARG 16 -0.626 4.493 15.268 145 HG3 ARG 16 HG3 ARG 16 -0.030 3.444 16.557 146 HD2 ARG 16 HD2 ARG 16 1.388 5.853 15.419 147 HD3 ARG 16 HD3 ARG 16 0.561 5.780 16.973 148 HE ARG 16 HE ARG 16 2.427 3.775 17.069 149 HH11 ARG 16 HH11 ARG 16 2.559 7.232 16.506 150 HH12 ARG 16 HH12 ARG 16 4.124 7.407 17.226 151 HH21 ARG 16 HH21 ARG 16 4.484 4.021 18.014 152 HH22 ARG 16 HH22 ARG 16 5.215 5.590 18.077 153 H ASP 17 H ASP 17 0.600 0.971 13.213 154 HA ASP 17 HA ASP 17 -1.591 -0.399 14.367 155 HB2 ASP 17 HB2 ASP 17 -0.306 -0.749 11.647 156 HB3 ASP 17 HB3 ASP 17 -1.876 -1.383 12.115 157 HN1 NH2 18 HN1 NH2 18 1.498 -1.575 13.061 158 HN2 NH2 18 HN2 NH2 18 1.457 -3.101 13.871