==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-JUL-11 3T6J . COMPND 2 MOLECULE: DIPEPTIDYL PEPTIDASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.A.BEZERRA,K.GRUBER . 727 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27458.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 40 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 272 37.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 4 3 0 2 2 2 1 0 2 1 2 3 3 1 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 0 4 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A A > 0 0 78 0, 0.0 4,-0.6 0, 0.0 660,-0.0 0.000 360.0 360.0 360.0 1.2 -36.1 -24.3 -5.6 2 3 A D T >4 + 0 0 146 1,-0.2 3,-0.8 2,-0.2 0, 0.0 0.963 360.0 36.9 -56.4 -51.7 -37.9 -22.0 -8.0 3 4 A T G >4 S+ 0 0 57 1,-0.2 3,-0.8 2,-0.2 -1,-0.2 0.442 95.3 83.3 -89.1 -3.9 -40.6 -21.4 -5.4 4 5 A Q G 34 S+ 0 0 14 1,-0.2 -1,-0.2 3,-0.1 -2,-0.2 0.841 98.1 44.1 -60.9 -34.3 -38.3 -21.4 -2.4 5 6 A Y G << S+ 0 0 14 -3,-0.8 109,-2.8 -4,-0.6 2,-0.3 0.306 109.7 63.0 -98.7 6.0 -37.7 -17.8 -3.2 6 7 A I S < S- 0 0 24 -3,-0.8 -3,-0.0 107,-0.2 0, 0.0 -0.853 73.6-125.3-125.7 165.5 -41.2 -16.7 -3.9 7 8 A L - 0 0 13 107,-0.5 109,-0.2 -2,-0.3 87,-0.1 -0.954 31.7-121.4-113.6 116.2 -44.5 -16.4 -1.9 8 9 A P > - 0 0 33 0, 0.0 3,-1.5 0, 0.0 -5,-0.0 -0.145 14.5-127.4 -52.2 143.1 -47.5 -18.2 -3.3 9 10 A N T 3 S+ 0 0 49 1,-0.3 78,-0.0 77,-0.1 -2,-0.0 0.797 109.0 59.3 -61.9 -27.0 -50.6 -16.0 -4.1 10 11 A D T 3 S+ 0 0 140 2,-0.0 -1,-0.3 83,-0.0 3,-0.1 0.303 74.8 144.5 -89.1 8.6 -52.7 -18.4 -2.0 11 12 A I < - 0 0 20 -3,-1.5 679,-0.2 1,-0.1 2,-0.1 -0.161 55.6-109.8 -48.4 137.0 -50.6 -17.9 1.2 12 13 A G - 0 0 43 653,-0.3 656,-1.9 677,-0.1 2,-0.4 -0.449 34.3-166.9 -70.5 142.3 -52.8 -18.0 4.3 13 14 A V E -a 668 0A 32 654,-0.2 2,-0.3 675,-0.2 656,-0.2 -0.999 6.7-179.3-133.9 135.3 -53.3 -14.7 6.1 14 15 A S E -a 669 0A 37 654,-2.8 656,-2.3 -2,-0.4 2,-0.5 -0.965 22.5-130.1-132.8 148.7 -54.7 -14.3 9.6 15 16 A S E -a 670 0A 36 -2,-0.3 656,-0.2 654,-0.2 2,-0.2 -0.873 26.9-118.7-102.3 124.8 -55.4 -11.2 11.7 16 17 A L - 0 0 5 654,-2.4 2,-0.9 -2,-0.5 395,-0.1 -0.411 32.6-139.2 -56.8 125.0 -54.2 -11.1 15.3 17 18 A D + 0 0 99 393,-0.6 2,-0.3 -2,-0.2 -1,-0.1 -0.800 43.6 140.7-101.6 104.7 -57.3 -10.8 17.4 18 19 A C + 0 0 2 -2,-0.9 -2,-0.0 360,-0.1 358,-0.0 -0.902 22.1 113.2-136.8 113.1 -57.1 -8.5 20.3 19 20 A R S > S+ 0 0 128 -2,-0.3 4,-2.3 3,-0.0 3,-0.3 0.433 76.8 44.8-133.6 -65.6 -60.2 -6.3 21.1 20 21 A E H >> S+ 0 0 110 1,-0.2 4,-2.6 2,-0.2 3,-0.8 0.953 114.1 51.1 -46.6 -62.0 -61.8 -7.3 24.4 21 22 A A H 3> S+ 0 0 13 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.830 114.2 45.8 -50.0 -34.4 -58.4 -7.5 26.1 22 23 A F H 34 S+ 0 0 13 -3,-0.3 -1,-0.3 2,-0.1 -2,-0.2 0.796 112.0 52.9 -76.7 -29.6 -57.7 -4.0 24.8 23 24 A R H << S+ 0 0 137 -4,-2.3 -2,-0.2 -3,-0.8 -3,-0.2 0.922 98.2 60.9 -71.7 -48.4 -61.1 -2.9 25.8 24 25 A L H < S+ 0 0 123 -4,-2.6 2,-0.2 -5,-0.1 -1,-0.2 0.751 84.7 99.0 -54.2 -28.2 -61.0 -3.9 29.5 25 26 A L S < S- 0 0 8 -4,-0.5 308,-0.0 -5,-0.3 -3,-0.0 -0.460 76.6-130.7 -63.9 127.7 -58.0 -1.6 29.9 26 27 A S >> - 0 0 69 -2,-0.2 4,-2.5 1,-0.1 3,-0.6 -0.451 38.5 -91.1 -72.9 158.0 -59.0 1.7 31.5 27 28 A P H 3> S+ 0 0 86 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.770 126.2 54.3 -46.2 -39.3 -57.6 4.8 29.6 28 29 A T H 3> S+ 0 0 82 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.964 112.1 41.7 -60.8 -54.9 -54.4 4.9 31.7 29 30 A E H <> S+ 0 0 45 -3,-0.6 4,-0.9 2,-0.2 -1,-0.2 0.905 113.7 58.9 -55.0 -42.1 -53.5 1.2 31.0 30 31 A R H >X S+ 0 0 55 -4,-2.5 4,-2.4 2,-0.2 3,-1.8 0.964 108.7 38.7 -53.7 -65.0 -54.6 2.0 27.4 31 32 A L H 3X S+ 0 0 24 -4,-2.8 4,-2.3 1,-0.3 5,-0.4 0.881 109.6 63.1 -54.8 -40.2 -52.2 4.8 26.7 32 33 A Y H 3< S+ 0 0 12 -4,-2.5 -1,-0.3 -5,-0.3 4,-0.2 0.698 110.6 39.7 -60.8 -21.1 -49.5 2.9 28.7 33 34 A A H S+ 0 0 6 -5,-0.4 4,-2.8 -4,-0.2 -1,-0.3 0.898 107.9 52.1 -66.9 -41.2 -45.0 1.5 23.8 37 38 A S H X S+ 0 0 0 -4,-2.4 4,-2.6 -3,-0.3 -2,-0.2 0.915 111.8 46.5 -59.0 -43.4 -46.7 0.2 20.7 38 39 A R H X S+ 0 0 55 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.859 112.6 48.8 -70.6 -35.6 -45.6 3.3 18.8 39 40 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.953 112.6 47.8 -66.1 -50.7 -42.0 3.1 20.1 40 41 A A H X S+ 0 0 2 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.943 111.7 51.0 -52.4 -51.2 -41.8 -0.6 19.2 41 42 A W H < S+ 0 0 22 -4,-2.6 4,-0.4 -5,-0.2 -1,-0.2 0.886 110.3 50.2 -54.6 -41.9 -43.2 0.3 15.8 42 43 A Y H >< S+ 0 0 5 -4,-2.1 3,-0.8 1,-0.2 4,-0.2 0.924 114.6 41.9 -63.2 -46.2 -40.7 3.0 15.4 43 44 A G H >< S+ 0 0 0 -4,-2.6 3,-1.6 1,-0.2 4,-0.3 0.776 97.9 75.0 -74.7 -27.2 -37.7 0.8 16.3 44 45 A G T >< S+ 0 0 1 -4,-2.3 3,-0.9 1,-0.3 -1,-0.2 0.626 81.6 71.4 -63.0 -14.6 -38.8 -2.2 14.3 45 46 A L T X> S+ 0 0 5 -3,-0.8 3,-2.6 -4,-0.4 4,-0.6 0.805 79.1 73.7 -71.9 -30.0 -37.8 -0.5 11.0 46 47 A A H <> S+ 0 0 1 -3,-1.6 4,-1.5 1,-0.3 3,-0.2 0.712 79.3 77.0 -57.1 -19.2 -34.1 -0.9 11.8 47 48 A V H <> S+ 0 0 0 -3,-0.9 4,-1.1 -4,-0.3 -1,-0.3 0.820 86.1 60.7 -61.4 -30.4 -34.7 -4.6 11.0 48 49 A L H X> S+ 0 0 0 -3,-2.6 4,-1.5 1,-0.2 3,-0.6 0.940 107.6 43.6 -56.8 -46.9 -34.7 -3.5 7.4 49 50 A L H 3< S+ 0 0 10 -4,-0.6 -2,-0.2 -3,-0.2 -1,-0.2 0.720 114.3 50.4 -73.0 -22.7 -31.1 -2.2 8.0 50 51 A Q H 3< S+ 0 0 5 -4,-1.5 119,-0.5 277,-0.1 120,-0.2 0.568 116.0 42.6 -90.5 -10.0 -30.3 -5.4 9.9 51 52 A T H << S- 0 0 2 -4,-1.1 118,-0.5 -3,-0.6 -2,-0.2 0.894 119.2 -3.4 -98.4 -70.3 -31.6 -7.7 7.1 52 53 A S < - 0 0 1 -4,-1.5 -1,-0.3 -5,-0.2 3,-0.1 -0.892 51.9-127.8-131.8 155.1 -30.7 -6.5 3.7 53 54 A P S S+ 0 0 23 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.871 114.2 40.2 -64.6 -39.5 -28.8 -3.6 2.0 54 55 A E S > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.1 5,-0.1 0.512 92.1 92.6 -90.4 -6.5 -31.8 -3.0 -0.4 55 56 A A H > S+ 0 0 0 -7,-0.3 4,-2.7 1,-0.2 5,-0.2 0.906 80.9 51.0 -56.1 -51.4 -34.5 -3.5 2.2 56 57 A P H > S+ 0 0 2 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.926 110.3 49.7 -57.4 -46.7 -35.0 0.1 3.5 57 58 A Y H > S+ 0 0 20 -4,-0.3 4,-2.9 1,-0.2 -2,-0.2 0.905 110.3 51.8 -57.1 -44.5 -35.4 1.4 -0.0 58 59 A I H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 5,-0.3 0.945 108.3 50.2 -57.8 -50.3 -37.9 -1.3 -0.8 59 60 A Y H X S+ 0 0 5 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.909 112.5 47.8 -55.9 -43.9 -40.0 -0.4 2.3 60 61 A A H X S+ 0 0 1 -4,-2.5 4,-2.7 -5,-0.2 5,-0.3 0.965 112.4 47.9 -59.4 -54.5 -39.9 3.3 1.3 61 62 A L H X S+ 0 0 2 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.912 115.2 45.6 -53.4 -49.0 -41.0 2.6 -2.3 62 63 A L H X S+ 0 0 3 -4,-2.9 4,-2.7 2,-0.2 5,-0.3 0.952 111.5 51.0 -60.4 -53.1 -43.8 0.3 -1.2 63 64 A S H X S+ 0 0 4 -4,-2.7 4,-1.6 -5,-0.3 -2,-0.2 0.906 114.7 43.6 -54.1 -46.5 -45.1 2.6 1.5 64 65 A R H X S+ 0 0 40 -4,-2.7 4,-2.4 2,-0.2 3,-0.3 0.965 111.1 54.6 -62.4 -52.2 -45.2 5.5 -0.9 65 66 A L H X S+ 0 0 2 -4,-2.7 4,-1.9 1,-0.3 66,-0.3 0.897 115.2 38.8 -47.5 -50.1 -46.8 3.4 -3.7 66 67 A F H < S+ 0 0 5 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.725 108.6 62.7 -79.7 -21.1 -49.6 2.3 -1.5 67 68 A R H < S+ 0 0 102 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.903 108.5 43.3 -66.2 -40.5 -50.0 5.7 0.2 68 69 A A H < S+ 0 0 23 -4,-2.4 2,-0.4 1,-0.3 -2,-0.2 0.950 133.7 11.9 -68.2 -49.9 -50.8 7.1 -3.2 69 70 A Q S < S- 0 0 21 -4,-1.9 -1,-0.3 -5,-0.2 62,-0.0 -0.992 75.7-137.7-134.4 127.6 -53.2 4.3 -4.2 70 71 A D > - 0 0 41 -2,-0.4 4,-3.6 -3,-0.2 5,-0.4 -0.100 45.4 -85.1 -70.2 177.7 -54.5 1.5 -1.9 71 72 A P H > S+ 0 0 2 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.912 132.3 44.7 -52.4 -44.9 -54.7 -2.1 -3.1 72 73 A D H > S+ 0 0 82 2,-0.2 4,-1.0 1,-0.2 -3,-0.0 0.837 118.0 43.9 -70.6 -34.1 -58.0 -1.5 -4.8 73 74 A Q H > S+ 0 0 96 2,-0.2 4,-0.9 1,-0.2 3,-0.3 0.928 115.5 45.5 -75.6 -47.9 -57.0 1.8 -6.3 74 75 A L H X S+ 0 0 0 -4,-3.6 4,-2.7 1,-0.2 -2,-0.2 0.769 103.5 69.8 -67.1 -25.1 -53.5 0.6 -7.5 75 76 A R H X S+ 0 0 55 -4,-1.6 4,-3.0 -5,-0.4 5,-0.3 0.944 94.5 51.8 -53.4 -53.6 -55.3 -2.5 -8.8 76 77 A Q H X S+ 0 0 143 -4,-1.0 4,-2.3 -3,-0.3 -1,-0.2 0.866 113.2 45.4 -56.8 -41.0 -57.1 -0.7 -11.6 77 78 A H H X S+ 0 0 32 -4,-0.9 4,-1.4 2,-0.2 -1,-0.2 0.948 112.9 49.6 -65.1 -51.8 -53.8 0.9 -12.7 78 79 A A H ><>S+ 0 0 0 -4,-2.7 5,-1.6 2,-0.2 3,-0.6 0.939 116.0 41.8 -53.6 -54.4 -51.8 -2.4 -12.5 79 80 A L H ><5S+ 0 0 64 -4,-3.0 3,-2.5 1,-0.2 -1,-0.2 0.933 111.1 56.1 -59.1 -48.8 -54.4 -4.3 -14.5 80 81 A A H 3<5S+ 0 0 86 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.751 99.5 63.0 -55.8 -24.3 -54.9 -1.4 -17.0 81 82 A E T <<5S- 0 0 68 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.480 131.0 -91.1 -81.9 -2.0 -51.1 -1.7 -17.6 82 83 A G T < 5S+ 0 0 55 -3,-2.5 2,-0.5 1,-0.3 -3,-0.2 0.500 80.3 142.2 104.4 7.7 -51.5 -5.2 -19.0 83 84 A L < - 0 0 6 -5,-1.6 -1,-0.3 -4,-0.2 -2,-0.1 -0.706 47.9-134.0 -82.8 124.4 -51.0 -7.1 -15.8 84 85 A T >> - 0 0 67 -2,-0.5 4,-1.6 1,-0.1 3,-1.3 -0.423 27.1-113.9 -64.4 153.5 -53.2 -10.2 -15.3 85 86 A E H 3> S+ 0 0 82 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.908 114.2 64.4 -59.0 -44.0 -54.6 -10.3 -11.8 86 87 A E H 34 S+ 0 0 142 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.676 106.5 47.0 -57.2 -17.8 -52.7 -13.4 -10.8 87 88 A E H X> S+ 0 0 36 -3,-1.3 4,-1.7 2,-0.2 3,-0.6 0.927 111.7 44.9 -84.1 -62.1 -49.5 -11.2 -11.2 88 89 A Y H 3X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.3 3,-0.3 0.897 110.8 56.6 -48.5 -47.4 -50.6 -8.1 -9.4 89 90 A Q H 3X S+ 0 0 58 -4,-3.0 4,-2.4 1,-0.3 -1,-0.3 0.884 105.1 51.8 -51.8 -42.9 -51.9 -10.3 -6.6 90 91 A A H <> S+ 0 0 2 -3,-0.6 4,-2.2 -4,-0.5 26,-0.3 0.832 107.5 52.7 -65.7 -33.5 -48.4 -11.8 -6.3 91 92 A F H X S+ 0 0 3 -4,-1.7 4,-2.5 -3,-0.3 -2,-0.2 0.962 107.4 50.2 -63.4 -51.6 -47.0 -8.3 -6.0 92 93 A L H X S+ 0 0 2 -4,-2.6 4,-2.8 1,-0.3 5,-0.3 0.915 109.5 53.1 -50.8 -46.3 -49.3 -7.5 -3.2 93 94 A V H X S+ 0 0 6 -4,-2.4 4,-2.2 1,-0.2 -1,-0.3 0.932 107.6 50.7 -53.6 -48.1 -48.2 -10.7 -1.6 94 95 A Y H X S+ 0 0 3 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.883 111.0 48.0 -60.7 -40.8 -44.5 -9.6 -2.0 95 96 A A H >X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 3,-0.6 0.947 112.4 47.5 -64.7 -49.8 -45.2 -6.3 -0.3 96 97 A A H 3X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.870 111.1 53.9 -57.7 -35.9 -47.1 -7.8 2.6 97 98 A G H 3X S+ 0 0 0 -4,-2.2 4,-1.1 -5,-0.3 -1,-0.2 0.745 107.9 48.6 -73.2 -25.9 -44.2 -10.3 2.9 98 99 A V H <<>S+ 0 0 1 -4,-1.2 5,-1.5 -3,-0.6 4,-0.4 0.824 112.9 49.4 -78.9 -34.6 -41.7 -7.5 3.1 99 100 A Y H ><5S+ 0 0 1 -4,-2.3 3,-0.8 3,-0.2 -2,-0.2 0.953 113.4 43.4 -66.3 -52.5 -43.9 -5.7 5.7 100 101 A S H 3<5S+ 0 0 27 -4,-2.8 -1,-0.2 1,-0.2 -3,-0.2 0.863 122.3 39.4 -64.7 -36.2 -44.3 -8.8 8.0 101 102 A N T 3<5S- 0 0 24 -4,-1.1 -1,-0.2 2,-0.3 4,-0.2 0.407 99.9-134.0 -93.2 1.0 -40.7 -9.8 7.6 102 103 A M T < 5S+ 0 0 8 -3,-0.8 2,-0.3 -4,-0.4 -3,-0.2 0.879 83.6 32.1 45.4 42.1 -39.4 -6.2 7.8 103 104 A G S - 0 0 36 5,-2.8 4,-1.1 -2,-0.4 5,-0.2 -0.366 12.7-144.4 -63.5 130.9 -37.8 -14.8 5.6 107 108 A S T 4 S+ 0 0 36 276,-0.3 2,-0.7 1,-0.2 -1,-0.2 0.821 97.2 59.2 -59.6 -30.8 -37.6 -14.5 9.4 108 109 A F T 4 S+ 0 0 24 1,-0.2 3,-0.2 275,-0.1 -1,-0.2 -0.875 125.1 1.5-105.7 107.0 -38.0 -18.2 9.3 109 110 A G T 4 S- 0 0 1 -2,-0.7 -1,-0.2 453,-0.4 -2,-0.1 0.306 94.7-116.0 101.3 -8.4 -35.2 -19.9 7.4 110 111 A D < + 0 0 24 -4,-1.1 50,-1.0 1,-0.2 2,-0.4 0.857 65.8 144.5 46.0 49.0 -33.3 -16.7 6.6 111 112 A T B -C 159 0C 6 -3,-0.2 -5,-2.8 -5,-0.2 48,-0.2 -0.936 49.6-111.4-121.0 144.1 -33.9 -17.1 2.8 112 113 A K B -B 105 0B 2 46,-3.1 2,-0.3 -2,-0.4 -7,-0.2 -0.219 30.0-167.5 -68.1 156.1 -34.4 -14.4 0.2 113 114 A F - 0 0 0 -9,-1.9 -107,-0.2 37,-0.1 39,-0.1 -0.993 2.9-165.0-147.5 146.3 -37.7 -13.9 -1.6 114 115 A V - 0 0 9 -109,-2.8 -107,-0.5 -2,-0.3 37,-0.2 -0.837 34.8 -88.9-126.6 159.8 -38.8 -11.9 -4.7 115 116 A P - 0 0 4 0, 0.0 2,-0.9 0, 0.0 -24,-0.1 -0.456 41.2-126.1 -65.6 143.5 -42.0 -10.7 -6.2 116 117 A N S S+ 0 0 84 -26,-0.3 -26,-0.2 -109,-0.2 -25,-0.1 -0.805 71.2 81.7 -99.4 104.6 -43.4 -13.3 -8.7 117 118 A L S S- 0 0 17 -2,-0.9 2,-0.1 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228 A S S > S- 0 0 19 1,-0.1 4,-0.9 59,-0.1 -1,-0.1 -0.680 71.6 -85.7-126.2-174.4 -21.9 7.9 30.8 228 229 A E H >> S+ 0 0 63 -2,-0.2 4,-0.8 1,-0.2 3,-0.8 0.986 127.8 50.2 -55.7 -62.0 -20.3 4.4 30.6 229 230 A V H >> S+ 0 0 5 1,-0.2 4,-0.8 2,-0.2 3,-0.7 0.772 96.6 76.0 -49.5 -31.3 -20.0 4.5 26.8 230 231 A T H >4 S+ 0 0 36 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.948 100.0 37.8 -44.9 -64.9 -18.4 7.9 27.1 231 232 A S H << S+ 0 0 83 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.664 112.7 63.8 -63.0 -15.7 -15.0 6.4 28.3 232 233 A K H << S+ 0 0 62 -4,-0.8 2,-0.9 -3,-0.7 -1,-0.3 0.542 76.2 93.1 -90.5 -7.9 -15.5 3.6 25.8 233 234 A L << + 0 0 33 -3,-1.6 2,-0.3 -4,-0.8 13,-0.1 -0.769 65.1 87.3 -93.0 107.4 -15.5 5.6 22.6 234 235 A K S S- 0 0 118 -2,-0.9 11,-1.6 11,-0.5 2,-0.4 -0.946 76.9 -69.1-173.3-175.9 -11.9 5.6 21.4 235 236 A S E -G 244 0D 78 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.813 44.8-179.8-100.3 141.1 -9.2 3.8 19.3 236 237 A Y E -G 243 0D 25 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.816 20.9-130.1-129.7 174.1 -7.8 0.4 20.4 237 238 A E E +G 242 0D 123 -2,-0.3 2,-0.4 5,-0.2 -2,-0.0 -0.992 21.1 177.2-132.9 125.7 -5.2 -2.1 19.1 238 239 A F E > -G 241 0D 32 3,-2.6 3,-1.9 -2,-0.4 -52,-0.0 -0.947 63.9 -38.5-133.7 114.2 -5.8 -5.8 18.7 239 240 A R T 3 S- 0 0 170 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.866 120.3 -39.2 42.3 66.6 -3.2 -8.3 17.3 240 241 A G T 3 S+ 0 0 66 1,-0.1 -1,-0.3 -32,-0.0 -3,-0.0 0.523 125.9 90.7 68.4 4.4 -1.7 -6.2 14.4 241 242 A S E < S- G 0 238D 14 -3,-1.9 -3,-2.6 -33,-0.1 -31,-0.1 -0.999 73.8-120.1-137.6 138.9 -5.1 -4.8 13.5 242 243 A P E - G 0 237D 17 0, 0.0 -31,-2.4 0, 0.0 2,-0.3 -0.371 20.9-162.2 -76.5 145.8 -6.9 -1.6 14.7 243 244 A F E -fG 211 236D 1 -7,-2.4 -7,-3.0 -33,-0.2 2,-0.4 -0.961 4.1-169.8-127.3 146.5 -10.3 -1.4 16.5 244 245 A Q E -fG 212 235D 99 -33,-1.4 -31,-2.4 -2,-0.3 2,-0.7 -0.932 11.1-153.5-139.0 118.5 -12.6 1.5 17.0 245 246 A V E +f 213 0D 2 -11,-1.6 -11,-0.5 -2,-0.4 2,-0.2 -0.793 31.9 159.3 -93.4 113.4 -15.7 1.7 19.2 246 247 A T E -f 214 0D 18 -33,-2.6 -31,-1.4 -2,-0.7 2,-0.2 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115.2 52.0 -47.4 -48.9 -38.5 8.6 18.1 257 258 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.951 107.2 47.9 -60.2 -56.8 -38.4 5.4 20.3 258 259 A V H X S+ 0 0 7 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.892 111.4 56.5 -52.0 -39.9 -37.1 7.0 23.5 259 260 A E H X S+ 0 0 55 -4,-2.4 4,-2.5 -5,-0.3 3,-0.4 0.991 107.6 44.1 -51.6 -67.0 -39.7 9.7 22.9 260 261 A Q H X S+ 0 0 8 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.831 113.6 53.0 -52.0 -35.5 -42.6 7.2 22.9 261 262 A L H X S+ 0 0 2 -4,-2.5 4,-1.6 2,-0.2 3,-0.4 0.923 107.4 48.9 -67.6 -45.1 -41.2 5.4 25.9 262 263 A E H X S+ 0 0 87 -4,-2.6 4,-0.8 -3,-0.4 3,-0.2 0.900 109.3 53.6 -61.4 -37.6 -40.9 8.5 28.0 263 264 A K H < S+ 0 0 81 -4,-2.5 -1,-0.3 -5,-0.2 4,-0.2 0.774 106.2 55.6 -63.6 -24.4 -44.5 9.2 27.0 264 265 A A H >< S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.4 -2,-0.2 0.846 94.2 72.8 -72.1 -35.9 -45.1 5.7 28.3 265 266 A K H >< S+ 0 0 56 -4,-1.6 3,-3.4 1,-0.2 9,-0.2 0.896 86.2 54.7 -46.1 -65.1 -43.6 6.5 31.7 266 267 A A T 3< S+ 0 0 95 -4,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.653 105.8 55.7 -54.8 -18.6 -46.2 8.7 33.4 267 268 A Y T < S+ 0 0 74 -3,-1.2 -1,-0.3 -4,-0.2 -2,-0.2 0.405 78.4 133.4 -94.8 0.8 -48.9 6.1 32.9 268 269 A A < - 0 0 24 -3,-3.4 3,-0.1 -4,-0.2 -239,-0.0 -0.224 58.2-138.3 -57.9 138.0 -46.9 3.3 34.7 269 270 A A S S+ 0 0 95 1,-0.1 2,-0.3 -240,-0.1 -1,-0.1 0.720 84.6 3.3 -70.4 -22.6 -48.9 1.3 37.2 270 271 A N S >> S- 0 0 70 1,-0.1 4,-1.4 32,-0.0 3,-0.6 -0.978 86.3 -90.1-157.1 166.0 -45.9 1.4 39.5 271 272 A S H 3> S+ 0 0 93 -2,-0.3 4,-2.1 1,-0.2 5,-0.3 0.828 113.2 72.5 -47.1 -38.2 -42.4 2.8 40.0 272 273 A H H 3> S+ 0 0 49 1,-0.2 4,-2.8 2,-0.2 3,-0.4 0.909 103.7 34.4 -46.2 -62.1 -41.0 -0.3 38.3 273 274 A Q H <> S+ 0 0 6 -3,-0.6 4,-2.8 1,-0.2 5,-0.3 0.968 113.8 58.5 -58.4 -54.0 -42.1 0.5 34.7 274 275 A G H X S+ 0 0 19 -4,-1.4 4,-0.7 1,-0.2 -1,-0.2 0.771 118.9 32.6 -50.3 -29.1 -41.7 4.3 35.1 275 276 A Q H X S+ 0 0 70 -4,-2.1 4,-2.2 -3,-0.4 5,-0.2 0.917 114.0 53.2 -91.6 -60.1 -38.1 3.6 35.9 276 277 A M H X S+ 0 0 0 -4,-2.8 4,-2.3 -5,-0.3 19,-0.2 0.851 108.4 56.2 -46.2 -40.7 -37.0 0.6 33.9 277 278 A L H >X S+ 0 0 1 -4,-2.8 4,-2.3 -5,-0.3 3,-0.5 0.983 105.3 49.5 -51.6 -61.0 -38.4 2.4 30.9 278 279 A A H 3X S+ 0 0 39 -4,-0.7 4,-2.6 -5,-0.3 -2,-0.2 0.851 107.5 55.8 -47.0 -40.4 -36.1 5.3 31.6 279 280 A Q H 3X S+ 0 0 43 -4,-2.2 4,-2.4 2,-0.2 -1,-0.3 0.929 106.1 50.1 -58.5 -45.4 -33.3 2.7 31.9 280 281 A Y H S+ 0 0 68 -4,-2.6 4,-2.5 1,-0.2 6,-0.7 0.903 112.2 50.1 -54.6 -44.0 -30.5 5.4 28.7 283 284 A S H X5S+ 0 0 6 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.902 114.3 41.5 -64.4 -44.5 -29.6 2.2 26.8 284 285 A F H <5S+ 0 0 6 -4,-2.7 -66,-1.5 3,-0.2 -1,-0.2 0.487 120.5 47.3 -83.7 -4.4 -31.0 3.4 23.5 285 286 A T H <5S+ 0 0 29 -4,-0.9 -66,-1.4 -3,-0.5 -2,-0.2 0.869 123.0 25.1 -98.5 -64.3 -29.5 6.8 24.0 286 287 A Q H <5S- 0 0 11 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.738 101.7-121.9 -72.1 -23.4 -25.9 6.3 25.2 287 288 A G << + 0 0 0 -4,-1.0 2,-0.5 -5,-0.6 -4,-0.2 0.560 61.8 152.1 85.0 11.4 -25.8 2.9 23.5 288 289 A S > - 0 0 3 -6,-0.7 4,-0.6 1,-0.2 -1,-0.3 -0.664 35.7-163.3 -81.2 121.2 -25.0 1.5 26.9 289 290 A I H >> S+ 0 0 24 -2,-0.5 4,-2.1 1,-0.2 3,-1.2 0.875 86.5 65.4 -71.7 -39.3 -26.2 -2.1 27.3 290 291 A E H 3> S+ 0 0 91 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.879 95.3 60.5 -49.7 -41.0 -25.9 -2.1 31.1 291 292 A A H 3> S+ 0 0 0 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.870 106.5 45.6 -55.3 -39.3 -28.7 0.5 31.0 292 293 A H H X S+ 0 0 89 -4,-2.5 4,-2.7 1,-0.2 3,-0.7 0.956 112.0 44.9 -57.2 -55.5 -31.1 -2.7 34.7 295 296 A G H 3X S+ 0 0 0 -4,-1.5 4,-2.1 1,-0.3 -1,-0.2 0.790 108.6 61.4 -57.5 -27.6 -34.5 -2.2 33.2 296 297 A S H 3X S+ 0 0 0 -4,-1.5 4,-0.7 2,-0.2 -1,-0.3 0.861 107.6 42.1 -68.2 -37.2 -34.3 -5.9 32.4 297 298 A R H XX S+ 0 0 99 -4,-1.8 4,-2.5 -3,-0.7 3,-1.3 0.940 112.5 52.7 -70.3 -51.1 -34.1 -6.7 36.1 298 299 A F H 3X S+ 0 0 42 -4,-2.7 4,-1.3 1,-0.3 -2,-0.2 0.891 101.1 64.0 -49.1 -41.2 -36.7 -4.1 37.1 299 300 A W H 3< S+ 0 0 2 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.796 108.1 39.0 -59.7 -33.0 -39.0 -5.8 34.5 300 301 A I H << S+ 0 0 11 -3,-1.3 -1,-0.3 -4,-0.7 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