==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING 16-APR-04 1T1F . COMPND 2 MOLECULE: ANTITHROMBIN-III; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.J.D.JOHNSON,J.A.HUNTINGTON . 1257 6 12 6 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52972.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 828 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 51 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 237 18.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 108 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 276 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.2 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 0 3 3 3 0 3 6 3 0 3 0 3 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 0 3 3 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 . 9 3 3 3 0 9 6 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 3 0 0 3 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 G 0 0 133 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-160.0 51.0 -29.8 11.2 2 3 A S + 0 0 125 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.868 360.0 45.8-100.1 -60.8 47.9 -29.2 9.0 3 4 A P S S- 0 0 99 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.034 89.9 -88.6 -75.7-171.7 48.7 -26.3 6.6 4 5 A V - 0 0 69 1,-0.1 2,-0.3 2,-0.0 -2,-0.1 -0.736 48.6 -89.2-101.0 147.8 51.7 -25.6 4.4 5 6 A D >> - 0 0 98 -2,-0.3 4,-1.8 1,-0.2 3,-0.6 -0.403 38.7-146.5 -56.3 113.3 54.8 -23.6 5.5 6 7 A I T 34 S+ 0 0 13 -2,-0.3 -1,-0.2 1,-0.2 107,-0.1 0.838 88.6 68.6 -54.0 -38.7 53.6 -20.1 4.5 7 8 A a T 34 S+ 0 0 58 1,-0.2 -1,-0.2 105,-0.1 110,-0.1 0.905 110.0 31.6 -49.2 -53.3 57.2 -19.0 3.6 8 9 A T T <4 S+ 0 0 112 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.849 104.3 94.2 -75.0 -35.9 57.5 -21.2 0.6 9 10 A A < - 0 0 15 -4,-1.8 4,-0.1 1,-0.1 -3,-0.0 -0.168 65.7-145.2 -58.3 148.7 53.8 -21.1 -0.2 10 11 A K - 0 0 118 2,-0.2 3,-0.1 1,-0.0 -1,-0.1 -0.496 32.2 -96.5-107.6 178.6 52.5 -18.5 -2.7 11 12 A P S S+ 0 0 90 0, 0.0 2,-3.1 0, 0.0 5,-0.2 0.852 116.0 77.8 -65.0 -30.2 49.3 -16.4 -2.9 12 13 A R S S+ 0 0 81 3,-0.1 2,-0.3 0, 0.0 -2,-0.2 -0.253 104.5 35.4 -73.4 52.6 48.0 -19.1 -5.3 13 14 A D S S+ 0 0 46 -2,-3.1 3,-0.2 1,-0.2 0, 0.0 -0.908 89.1 59.3 174.7 172.3 47.5 -21.2 -2.2 14 15 A I S S- 0 0 30 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.973 80.9-123.1 50.6 79.5 46.4 -20.6 1.5 15 16 A P - 0 0 127 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 -0.329 33.3-172.8 -55.4 109.5 43.0 -19.0 1.0 16 17 A M + 0 0 53 -2,-0.4 93,-0.1 -3,-0.2 92,-0.0 -0.907 5.4 178.3-113.1 107.5 43.3 -15.7 2.8 17 18 A N - 0 0 105 -2,-0.7 2,-0.7 128,-0.0 132,-0.1 -0.880 14.5-160.7-116.4 105.2 40.0 -13.8 3.1 18 19 A P - 0 0 41 0, 0.0 63,-0.1 0, 0.0 -2,-0.0 -0.721 22.1-135.7 -83.8 116.1 39.7 -10.5 4.9 19 20 A M S S+ 0 0 125 -2,-0.7 2,-0.4 61,-0.2 62,-0.1 0.694 93.5 45.8 -43.0 -20.8 36.1 -9.8 5.8 20 21 A b S S- 0 0 21 60,-0.3 2,-0.2 62,-0.1 62,-0.1 -0.983 71.6-161.0-135.3 126.9 36.8 -6.3 4.6 21 22 A I - 0 0 116 -2,-0.4 63,-0.2 1,-0.1 84,-0.1 -0.605 9.8-157.0 -98.6 160.9 38.5 -5.1 1.4 22 23 A Y 0 0 49 -2,-0.2 -1,-0.1 79,-0.1 83,-0.0 0.113 360.0 360.0-125.4 19.3 40.0 -1.7 0.8 23 24 A R 0 0 109 78,-0.0 78,-0.0 82,-0.0 -2,-0.0 0.632 360.0 360.0 -87.8 360.0 40.0 -1.6 -3.0 24 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 25 37 A E 0 0 164 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -68.1 58.8 0.8 -12.8 26 38 A Q - 0 0 81 1,-0.1 0, 0.0 2,-0.0 0, 0.0 0.930 360.0 -91.0 75.1 50.4 60.5 2.6 -10.0 27 39 A K - 0 0 87 1,-0.1 -1,-0.1 2,-0.0 3,-0.0 0.610 52.6-170.8 7.6 87.0 63.9 1.0 -10.3 28 40 A I - 0 0 35 1,-0.1 -1,-0.1 4,-0.1 4,-0.1 -0.831 31.7-101.6 -95.8 133.2 63.7 -2.1 -8.0 29 41 A P - 0 0 69 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.144 42.1 -95.2 -55.0 146.7 67.0 -3.8 -7.5 30 42 A E S S+ 0 0 188 1,-0.2 0, 0.0 -3,-0.0 0, 0.0 -0.204 108.4 33.2 -59.1 155.2 67.7 -7.0 -9.4 31 43 A A S S+ 0 0 111 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.968 92.4 135.3 61.1 57.9 66.9 -10.2 -7.5 32 44 A T - 0 0 59 -4,-0.1 2,-0.8 -3,-0.1 -1,-0.2 -0.998 61.3-122.5-143.0 142.1 64.0 -8.8 -5.6 33 45 A N > - 0 0 66 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 -0.731 24.2-151.6 -81.9 110.7 60.4 -9.8 -4.6 34 46 A R H > S+ 0 0 165 -2,-0.8 4,-2.2 1,-0.2 -1,-0.2 0.917 91.7 48.0 -49.2 -51.8 58.3 -7.0 -6.1 35 47 A R H > S+ 0 0 14 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.933 112.8 44.7 -59.3 -52.5 55.6 -7.5 -3.5 36 48 A V H > S+ 0 0 6 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.946 111.1 56.3 -57.9 -47.3 57.8 -7.6 -0.4 37 49 A W H X S+ 0 0 28 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.905 109.2 45.4 -51.2 -47.5 59.8 -4.6 -1.7 38 50 A E H X S+ 0 0 55 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.967 109.3 54.0 -63.3 -51.4 56.7 -2.5 -2.0 39 51 A L H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 3,-0.4 0.905 110.8 48.2 -47.6 -45.1 55.4 -3.5 1.4 40 52 A S H X S+ 0 0 1 -4,-2.7 4,-2.7 1,-0.3 5,-0.3 0.948 103.5 58.5 -62.1 -47.8 58.7 -2.4 2.8 41 53 A K H < S+ 0 0 54 -4,-2.6 4,-0.5 1,-0.2 -1,-0.3 0.825 107.9 51.8 -50.1 -29.9 58.6 0.9 0.9 42 54 A A H >X S+ 0 0 0 -4,-1.8 4,-2.1 -3,-0.4 3,-0.8 0.928 107.4 47.8 -73.6 -47.9 55.3 1.3 2.9 43 55 A N H 3X S+ 0 0 4 -4,-1.8 4,-2.8 1,-0.3 -2,-0.2 0.906 107.7 56.1 -61.4 -42.4 56.8 0.6 6.3 44 56 A S H 3X S+ 0 0 13 -4,-2.7 4,-1.6 2,-0.2 -1,-0.3 0.722 106.3 52.4 -63.9 -20.5 59.7 3.0 5.7 45 57 A R H <> S+ 0 0 56 -3,-0.8 4,-2.5 -4,-0.5 5,-0.2 0.943 109.7 45.6 -78.9 -53.2 57.2 5.8 5.0 46 58 A F H X S+ 0 0 0 -4,-2.1 4,-3.1 48,-0.4 5,-0.3 0.913 112.4 59.4 -52.7 -39.6 55.3 5.2 8.2 47 59 A A H X S+ 0 0 0 -4,-2.8 4,-3.2 2,-0.2 -2,-0.2 0.968 110.3 33.2 -51.4 -79.1 58.7 5.1 9.8 48 60 A T H X S+ 0 0 3 -4,-1.6 4,-2.8 2,-0.2 5,-0.3 0.869 120.3 54.7 -48.5 -42.8 60.1 8.5 9.0 49 61 A T H X S+ 0 0 43 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.988 113.3 39.3 -53.5 -67.2 56.6 10.0 9.2 50 62 A F H X S+ 0 0 0 -4,-3.1 4,-2.2 -5,-0.2 -2,-0.2 0.828 114.0 56.1 -52.2 -38.4 56.0 8.7 12.7 51 63 A Y H X S+ 0 0 2 -4,-3.2 4,-3.0 -5,-0.3 -1,-0.2 0.971 109.0 45.4 -61.2 -52.5 59.6 9.5 13.7 52 64 A Q H X S+ 0 0 47 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.916 112.3 50.8 -55.8 -47.9 59.3 13.2 12.7 53 65 A H H X S+ 0 0 50 -4,-2.3 4,-1.1 -5,-0.3 -1,-0.2 0.892 114.0 45.2 -58.6 -41.6 55.9 13.6 14.4 54 66 A L H X S+ 0 0 1 -4,-2.2 4,-1.7 -5,-0.2 3,-0.4 0.911 107.7 58.2 -68.4 -43.1 57.3 12.1 17.6 55 67 A A H < S+ 0 0 8 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.823 101.1 56.4 -57.6 -33.8 60.5 14.2 17.4 56 68 A D H < S+ 0 0 139 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.911 106.4 50.1 -65.1 -40.7 58.3 17.4 17.4 57 69 A S H < S+ 0 0 75 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.852 108.1 62.7 -66.3 -35.0 56.8 16.3 20.7 58 70 A K S < S- 0 0 78 -4,-1.7 2,-0.4 1,-0.1 6,-0.1 -0.199 92.7-102.7 -82.6 179.5 60.2 15.6 22.3 59 71 A N > - 0 0 83 4,-0.1 3,-3.6 1,-0.1 -2,-0.1 -0.901 27.0-115.9-109.0 133.9 62.9 18.1 22.9 60 72 A D T 3 S+ 0 0 72 -2,-0.4 170,-0.2 1,-0.3 220,-0.1 0.550 115.2 59.3 -41.5 -10.0 66.0 18.3 20.7 61 73 A N T 3 S+ 0 0 31 169,-0.1 2,-0.3 168,-0.1 -1,-0.3 0.323 88.0 90.0-105.3 5.0 68.0 17.3 23.8 62 74 A D S < S- 0 0 72 -3,-3.6 2,-0.2 353,-0.1 -4,-0.1 -0.791 76.7-120.0-104.2 148.5 66.3 13.9 24.4 63 75 A N - 0 0 47 -2,-0.3 2,-0.3 353,-0.2 351,-0.2 -0.512 29.9-155.2 -79.1 151.0 67.3 10.6 23.0 64 76 A I E +A 413 0A 5 349,-1.9 349,-2.0 -2,-0.2 2,-0.2 -0.939 19.2 162.9-128.2 153.9 64.7 8.9 20.9 65 77 A F E +A 412 0A 1 -2,-0.3 294,-0.3 347,-0.3 347,-0.2 -0.739 7.4 140.0-173.9 122.0 64.1 5.3 20.0 66 78 A L E -A 411 0A 0 345,-2.0 345,-1.2 -2,-0.2 3,-0.1 -0.707 44.6-118.0-141.4-167.0 61.3 3.2 18.6 67 79 A S >> - 0 0 0 -2,-0.2 4,-1.8 343,-0.2 3,-0.6 -0.729 19.8-173.4-142.9 85.1 60.8 0.3 16.2 68 80 A P H 3> S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.845 87.9 54.7 -50.3 -34.1 58.6 1.4 13.2 69 81 A L H 3> S+ 0 0 0 340,-0.5 4,-2.3 339,-0.5 5,-0.2 0.888 104.3 53.6 -66.8 -42.0 58.6 -2.2 12.0 70 82 A S H <> S+ 0 0 0 -3,-0.6 4,-3.0 339,-0.5 -1,-0.2 0.965 115.5 38.8 -55.7 -56.3 57.3 -3.5 15.3 71 83 A I H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.4 0.931 113.1 53.6 -63.1 -49.6 54.3 -1.1 15.3 72 84 A S H X S+ 0 0 0 -4,-2.8 4,-1.3 -5,-0.2 -1,-0.2 0.921 115.8 44.3 -51.0 -43.0 53.6 -1.3 11.6 73 85 A T H X S+ 0 0 2 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.929 111.6 49.5 -66.8 -52.2 53.5 -5.1 12.2 74 86 A A H X S+ 0 0 0 -4,-3.0 4,-1.5 1,-0.2 -2,-0.2 0.890 115.3 44.2 -57.7 -42.3 51.4 -5.1 15.4 75 87 A F H X S+ 0 0 2 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.764 104.1 62.2 -75.5 -26.2 48.8 -2.8 13.8 76 88 A A H < S+ 0 0 0 -4,-1.3 -1,-0.2 -5,-0.4 -2,-0.2 0.936 103.6 52.8 -62.3 -42.3 48.7 -4.7 10.5 77 89 A M H >< S+ 0 0 1 -4,-1.8 3,-3.0 1,-0.2 4,-0.5 0.962 106.0 52.1 -53.6 -56.2 47.5 -7.6 12.7 78 90 A T H >< S+ 0 0 2 -4,-1.5 3,-1.5 1,-0.3 -1,-0.2 0.934 107.7 52.4 -46.1 -52.7 44.8 -5.3 14.1 79 91 A K G >< S+ 0 0 4 -4,-2.7 3,-0.6 1,-0.3 -1,-0.3 0.425 82.0 91.9 -68.6 4.4 43.7 -4.5 10.6 80 92 A L G < S+ 0 0 10 -3,-3.0 -60,-0.3 1,-0.2 -1,-0.3 0.870 107.9 17.9 -65.4 -31.8 43.4 -8.2 9.8 81 93 A G G < S+ 0 0 3 -3,-1.5 260,-2.7 -4,-0.5 261,-0.5 -0.023 101.2 118.2-128.6 32.2 39.8 -7.9 10.8 82 94 A A < - 0 0 3 -3,-0.6 2,-0.3 257,-0.2 257,-0.2 -0.290 39.6-168.2 -89.2 178.9 39.1 -4.2 10.7 83 95 A b B > -J 86 0B 17 255,-1.1 3,-1.2 3,-0.8 5,-0.1 -0.995 39.4 -7.6-164.8 162.6 36.6 -2.4 8.5 84 96 A N T >> S- 0 0 114 -2,-0.3 4,-2.9 1,-0.3 3,-0.5 -0.145 127.2 -9.6 48.2-133.7 35.3 0.9 7.1 85 97 A D H 3> S+ 0 0 98 1,-0.3 4,-1.9 2,-0.2 2,-1.1 0.832 131.7 67.1 -63.4 -32.3 36.9 3.9 8.8 86 98 A T H <4 S+J 83 0B 2 -3,-1.2 -3,-0.8 250,-0.2 -1,-0.3 -0.132 116.5 30.4 -79.3 40.2 38.5 1.7 11.3 87 99 A L H <> S+ 0 0 6 -2,-1.1 4,-2.8 -3,-0.5 5,-0.3 0.168 110.8 58.7-158.1 -56.7 40.5 0.5 8.3 88 100 A Q H X S+ 0 0 44 -4,-2.9 4,-3.2 1,-0.2 5,-0.2 0.945 110.2 50.6 -50.1 -48.4 40.8 3.3 5.9 89 101 A Q H X S+ 0 0 21 -4,-1.9 4,-3.8 2,-0.2 5,-0.3 0.918 110.0 48.3 -55.8 -48.7 42.5 5.1 8.7 90 102 A L H > S+ 0 0 2 -5,-0.3 4,-3.0 2,-0.2 6,-0.3 0.993 113.4 46.6 -54.7 -65.5 44.9 2.2 9.3 91 103 A M H <>S+ 0 0 9 -4,-2.8 5,-1.8 1,-0.2 6,-1.1 0.874 118.8 43.0 -41.6 -49.8 45.7 1.9 5.6 92 104 A E H ><5S+ 0 0 113 -4,-3.2 3,-1.4 -5,-0.3 -1,-0.2 0.944 114.0 47.6 -66.0 -51.4 46.2 5.7 5.4 93 105 A V H 3<5S+ 0 0 16 -4,-3.8 -2,-0.2 1,-0.3 -1,-0.2 0.847 117.7 42.9 -60.0 -36.6 48.2 6.2 8.6 94 106 A F T 3<5S- 0 0 0 -4,-3.0 -48,-0.4 -5,-0.3 -1,-0.3 0.240 109.3-120.4 -96.6 13.2 50.5 3.3 7.8 95 107 A K T X 5S+ 0 0 56 -3,-1.4 3,-1.4 -5,-0.2 -3,-0.2 0.676 71.4 133.9 59.7 19.4 51.0 4.2 4.2 96 108 A F G > < + 0 0 1 -5,-1.8 3,-0.6 -6,-0.3 -4,-0.2 0.693 67.4 62.7 -71.8 -14.5 49.6 0.9 3.0 97 109 A D G 3 S+ 0 0 85 -6,-1.1 -1,-0.3 1,-0.2 -5,-0.1 0.190 86.5 73.9 -92.8 14.0 47.5 2.9 0.5 98 110 A T G < S+ 0 0 55 -3,-1.4 2,-0.3 -7,-0.2 -1,-0.2 0.047 90.5 67.5-112.8 21.4 50.6 4.2 -1.3 99 111 A I S < S- 0 0 19 -3,-0.6 -4,-0.0 1,-0.1 -60,-0.0 -0.820 99.2 -60.1-133.0 172.0 51.4 0.9 -3.0 100 112 A S > - 0 0 43 -2,-0.3 4,-4.0 1,-0.1 3,-0.4 -0.137 42.5-121.1 -55.6 146.6 49.8 -1.3 -5.7 101 113 A E H > S+ 0 0 62 1,-0.2 4,-0.9 2,-0.2 5,-0.2 0.816 115.9 62.4 -57.4 -28.1 46.3 -2.5 -5.1 102 114 A K H > S+ 0 0 70 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.935 115.1 28.5 -61.8 -49.5 47.9 -5.9 -5.5 103 115 A T H 4 S+ 0 0 3 -3,-0.4 -2,-0.2 2,-0.2 7,-0.2 0.917 116.0 60.0 -77.5 -47.9 50.1 -5.4 -2.5 104 116 A S H < S+ 0 0 13 -4,-4.0 3,-0.3 1,-0.1 -2,-0.2 0.675 111.1 45.9 -55.6 -18.1 47.7 -3.1 -0.7 105 117 A D H < S+ 0 0 61 -4,-0.9 2,-2.5 -5,-0.3 3,-0.4 0.915 115.1 38.5 -86.5 -75.0 45.3 -6.0 -0.8 106 118 A Q S X S+ 0 0 36 -4,-1.5 4,-2.1 1,-0.2 5,-0.2 -0.187 73.8 139.2 -73.0 50.1 47.3 -9.1 0.3 107 119 A I H > + 0 0 0 -2,-2.5 4,-1.4 -3,-0.3 -1,-0.2 0.808 69.6 53.0 -65.3 -29.8 49.2 -7.1 2.9 108 120 A H H > S+ 0 0 7 -3,-0.4 4,-1.4 2,-0.2 -1,-0.2 0.819 107.9 51.8 -74.8 -31.2 49.0 -9.9 5.4 109 121 A F H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 3,-0.4 0.984 113.6 41.7 -67.0 -57.5 50.5 -12.3 2.9 110 122 A F H X S+ 0 0 26 -4,-2.1 4,-2.3 1,-0.3 -2,-0.2 0.765 111.4 56.3 -62.8 -26.4 53.4 -10.1 2.1 111 123 A F H X S+ 0 0 0 -4,-1.4 4,-2.6 -5,-0.2 -1,-0.3 0.873 106.8 51.0 -72.6 -32.9 53.9 -9.3 5.8 112 124 A A H X S+ 0 0 1 -4,-1.4 4,-1.6 -3,-0.4 -2,-0.2 0.957 109.4 49.9 -65.0 -48.5 54.1 -13.0 6.3 113 125 A K H X S+ 0 0 14 -4,-2.3 4,-1.9 1,-0.2 5,-0.2 0.902 111.1 49.0 -56.7 -43.1 56.8 -13.3 3.6 114 126 A L H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.945 109.1 52.3 -62.8 -45.7 58.8 -10.4 5.1 115 127 A N H X S+ 0 0 21 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.782 106.8 56.6 -60.3 -26.4 58.5 -12.1 8.6 116 128 A a H X S+ 0 0 23 -4,-1.6 4,-0.9 2,-0.2 -1,-0.2 0.947 111.2 38.0 -70.7 -51.4 59.9 -15.2 6.9 117 129 A R H < S+ 0 0 95 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.673 121.9 53.2 -72.2 -15.1 63.1 -13.7 5.5 118 130 A L H < S+ 0 0 13 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.904 114.4 29.1 -87.1 -48.3 63.2 -11.7 8.8 119 131 A Y H < S+ 0 0 54 -4,-2.7 -2,-0.1 -5,-0.1 -3,-0.1 0.380 94.7 95.3 -99.7 3.2 62.9 -14.1 11.7 120 132 A R S < S- 0 0 184 -4,-0.9 2,-0.3 -5,-0.2 8,-0.2 0.191 70.8-136.4 -67.9-153.8 64.5 -17.2 10.1 121 133 A K - 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