==== 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 04-APR-03 1OYH . COMPND 2 MOLECULE: ANTITHROMBIN-III; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.J.D.JOHNSON,J.A.HUNTINGTON . 826 5 6 1 5 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33167.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 596 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 183 22.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 70 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 1 1 2 0 0 5 2 1 0 0 1 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 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 PARALLEL BRIDGES PER LADDER . 5 1 3 2 2 6 2 2 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 1 0 1 0 2 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 5 I V 0 0 131 0, 0.0 2,-0.3 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 124.7 -12.3 20.0 13.0 2 6 I D >> - 0 0 77 1,-0.0 3,-1.9 149,-0.0 4,-1.0 -0.854 360.0 -94.5-128.7 165.2 -9.2 18.2 11.6 3 7 I I T 34 S+ 0 0 22 -2,-0.3 111,-0.2 1,-0.3 3,-0.1 0.749 120.5 53.5 -46.4 -32.6 -8.4 15.1 9.7 4 8 I a T 34 S+ 0 0 43 1,-0.2 -1,-0.3 110,-0.1 111,-0.0 0.696 115.9 35.0 -83.2 -17.5 -7.8 13.1 12.9 5 9 I T T <4 S+ 0 0 83 -3,-1.9 -2,-0.2 2,-0.1 -1,-0.2 0.326 86.9 132.9-114.4 6.6 -11.1 13.8 14.7 6 10 I A < - 0 0 8 -4,-1.0 -3,-0.0 -3,-0.1 105,-0.0 -0.290 37.7-162.4 -61.7 138.0 -13.2 13.8 11.5 7 11 I K >> - 0 0 106 1,-0.0 3,-3.2 103,-0.0 4,-0.6 -0.831 36.5-100.0-117.5 155.8 -16.4 11.8 11.7 8 12 I P G >4 S+ 0 0 65 0, 0.0 3,-1.2 0, 0.0 -2,-0.0 0.813 123.9 57.3 -45.7 -37.2 -18.5 10.7 8.7 9 13 I R G 34 S+ 0 0 180 1,-0.3 -3,-0.0 3,-0.1 0, 0.0 0.588 100.9 59.0 -72.8 -7.8 -21.0 13.6 9.1 10 14 I D G <4 S+ 0 0 43 -3,-3.2 -1,-0.3 1,-0.2 -4,-0.1 0.583 101.7 56.0 -91.7 -15.1 -17.9 15.9 8.8 11 15 I I S << S- 0 0 2 -3,-1.2 -1,-0.2 -4,-0.6 2,-0.2 -0.616 80.7-173.8-115.1 67.2 -17.2 14.5 5.3 12 16 I P - 0 0 72 0, 0.0 2,-0.6 0, 0.0 135,-0.1 -0.447 8.1-159.9 -67.3 131.3 -20.6 15.1 3.6 13 17 I M - 0 0 35 -2,-0.2 4,-0.1 134,-0.0 90,-0.1 -0.920 20.9-125.2-118.0 106.4 -20.8 13.6 0.2 14 18 I N - 0 0 71 -2,-0.6 3,-0.3 2,-0.1 0, 0.0 -0.261 30.5-135.4 -50.1 117.9 -23.5 15.2 -2.0 15 19 I P S S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.443 83.5 80.1 -57.0-155.6 -25.8 12.3 -3.2 16 20 I M S S+ 0 0 99 1,-0.1 66,-0.3 2,-0.0 2,-0.2 0.358 104.4 61.0 66.7 -11.7 -27.0 11.9 -6.8 17 21 I b S S+ 0 0 31 -3,-0.3 2,-0.4 -4,-0.1 63,-0.1 -0.661 70.8 123.3-146.4 81.9 -23.4 10.6 -6.9 18 22 I I - 0 0 77 -2,-0.2 2,-0.5 84,-0.1 68,-0.1 -0.996 45.0-143.7-143.1 138.1 -22.9 7.6 -4.7 19 23 I Y - 0 0 31 -2,-0.4 83,-1.5 66,-0.1 2,-0.8 -0.913 6.7-151.9-107.1 130.1 -21.6 4.2 -5.5 20 24 I R B -A 101 0A 151 -2,-0.5 81,-0.2 81,-0.2 80,-0.1 -0.875 19.1-144.5-100.4 104.4 -23.0 1.2 -3.7 21 25 I S - 0 0 5 79,-2.0 75,-0.1 -2,-0.8 74,-0.0 -0.419 22.4-105.0 -70.8 146.6 -20.3 -1.5 -3.7 22 26 I P - 0 0 71 0, 0.0 2,-0.2 0, 0.0 78,-0.2 -0.062 34.9-105.1 -63.2 167.2 -21.4 -5.2 -4.0 23 27 I E 0 0 65 76,-0.1 76,-0.1 1,-0.1 75,-0.1 -0.569 360.0 360.0 -92.3 161.8 -21.4 -7.6 -1.1 24 28 I K 0 0 133 -2,-0.2 -1,-0.1 72,-0.0 73,-0.0 -0.596 360.0 360.0-149.5 360.0 -18.8 -10.3 -0.7 25 ! 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 26 40 I I 0 0 114 0, 0.0 2,-0.2 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 -46.4 -7.8 -9.0 12.8 27 41 I P > - 0 0 58 0, 0.0 3,-1.2 0, 0.0 5,-0.0 -0.481 360.0-109.0 -72.0 137.0 -4.7 -7.6 14.4 28 42 I E T 3 S+ 0 0 96 1,-0.2 3,-0.1 -2,-0.2 0, 0.0 -0.271 98.7 23.8 -65.8 150.6 -5.2 -5.8 17.7 29 43 I A T 3 S+ 0 0 118 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.423 97.6 117.8 74.3 0.8 -4.7 -2.0 18.0 30 44 I T S < S- 0 0 42 -3,-1.2 2,-0.6 3,-0.0 -1,-0.2 -0.844 70.2-120.4-103.0 135.3 -5.4 -1.8 14.2 31 45 I N > - 0 0 65 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 -0.623 11.6-148.0 -77.2 114.9 -8.4 0.1 12.9 32 46 I R H > S+ 0 0 65 -2,-0.6 4,-2.3 1,-0.2 5,-0.2 0.820 97.8 58.5 -49.5 -34.5 -10.7 -2.2 10.9 33 47 I R H > S+ 0 0 20 2,-0.2 4,-2.2 1,-0.2 3,-0.4 0.994 112.5 34.4 -61.2 -63.5 -11.6 0.8 8.8 34 48 I V H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.763 115.1 61.3 -64.2 -23.9 -8.0 1.6 7.6 35 49 I W H X S+ 0 0 56 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.911 106.3 43.8 -70.0 -41.8 -7.3 -2.1 7.6 36 50 I E H X S+ 0 0 50 -4,-2.3 4,-2.0 -3,-0.4 3,-0.3 0.951 114.3 50.7 -66.6 -46.3 -9.9 -2.8 5.0 37 51 I L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.872 107.0 54.5 -58.7 -38.7 -8.8 0.2 3.0 38 52 I S H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.879 106.7 50.3 -64.7 -36.8 -5.2 -1.0 3.1 39 53 I K H X S+ 0 0 62 -4,-1.5 4,-1.2 -3,-0.3 -1,-0.2 0.886 112.1 48.3 -67.8 -37.6 -6.1 -4.4 1.7 40 54 I A H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.919 112.6 47.7 -66.6 -44.6 -8.0 -2.6 -1.1 41 55 I N H X S+ 0 0 9 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.857 111.3 51.2 -65.1 -35.5 -5.0 -0.3 -1.8 42 56 I S H X S+ 0 0 20 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.750 105.4 56.6 -73.2 -23.8 -2.7 -3.2 -1.8 43 57 I R H X S+ 0 0 60 -4,-1.2 4,-1.8 2,-0.2 -2,-0.2 0.903 110.1 43.8 -72.6 -40.0 -4.9 -5.0 -4.3 44 58 I F H X S+ 0 0 0 -4,-1.8 4,-3.4 48,-0.3 5,-0.3 0.923 111.5 58.3 -67.2 -40.7 -4.5 -2.1 -6.6 45 59 I A H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.932 110.4 37.3 -54.5 -55.8 -0.8 -2.0 -5.8 46 60 I T H X S+ 0 0 7 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.898 118.2 52.7 -68.3 -35.3 0.0 -5.6 -6.9 47 61 I T H X S+ 0 0 44 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.950 111.7 43.5 -62.2 -51.1 -2.4 -5.3 -9.9 48 62 I F H X S+ 0 0 0 -4,-3.4 4,-2.5 1,-0.2 -1,-0.2 0.896 114.5 53.3 -61.1 -39.1 -0.9 -2.1 -11.2 49 63 I Y H X S+ 0 0 11 -4,-2.1 4,-2.7 -5,-0.3 5,-0.2 0.875 108.3 47.0 -64.6 -41.8 2.5 -3.5 -10.6 50 64 I Q H X S+ 0 0 59 -4,-2.5 4,-1.0 2,-0.2 -1,-0.2 0.844 113.2 50.4 -70.1 -32.2 1.9 -6.7 -12.6 51 65 I H H X S+ 0 0 58 -4,-1.9 4,-0.8 -5,-0.2 -2,-0.2 0.917 114.0 44.7 -70.6 -41.8 0.4 -4.7 -15.4 52 66 I L H >< S+ 0 0 10 -4,-2.5 3,-1.5 1,-0.2 4,-0.3 0.971 114.9 44.9 -65.5 -56.0 3.4 -2.3 -15.4 53 67 I A H >< S+ 0 0 9 -4,-2.7 3,-0.6 1,-0.3 -1,-0.2 0.734 106.9 63.2 -61.7 -22.3 6.2 -5.0 -15.2 54 68 I D H 3< S+ 0 0 106 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.781 107.3 41.5 -74.6 -24.2 4.3 -7.0 -17.8 55 69 I S T << S+ 0 0 90 -3,-1.5 2,-0.2 -4,-0.8 -1,-0.2 0.299 107.6 80.0-102.9 5.7 4.8 -4.2 -20.4 56 70 I K S < S- 0 0 59 -3,-0.6 2,-0.5 -4,-0.3 -3,-0.0 -0.687 85.6-101.0-112.6 165.9 8.4 -3.5 -19.4 57 71 I N > - 0 0 88 -2,-0.2 3,-2.5 1,-0.1 -2,-0.1 -0.751 31.1-126.8 -86.5 129.6 11.8 -5.0 -20.1 58 72 I D T 3 S+ 0 0 68 -2,-0.5 170,-0.1 1,-0.3 -1,-0.1 0.746 104.9 61.3 -43.1 -37.9 13.1 -7.2 -17.3 59 73 I N T 3 S+ 0 0 31 168,-0.1 2,-0.4 169,-0.0 -1,-0.3 0.413 87.4 92.4 -77.0 3.6 16.4 -5.4 -17.1 60 74 I D S < S- 0 0 78 -3,-2.5 -4,-0.0 352,-0.1 2,-0.0 -0.786 74.4-125.3-101.4 143.5 14.8 -2.1 -16.2 61 75 I N - 0 0 41 -2,-0.4 2,-0.3 353,-0.2 351,-0.2 -0.283 23.1-158.3 -76.2 168.6 14.3 -0.9 -12.7 62 76 I I E +B 411 0B 0 349,-1.8 349,-2.1 251,-0.0 2,-0.2 -0.992 17.7 163.4-148.6 145.5 10.9 0.2 -11.4 63 77 I F E +B 410 0B 2 -2,-0.3 294,-0.3 347,-0.2 2,-0.3 -0.783 10.3 146.9-167.9 120.3 9.7 2.4 -8.5 64 78 I L E -B 409 0B 0 345,-1.9 345,-1.8 -2,-0.2 3,-0.1 -0.871 44.6-120.2-144.2 174.7 6.3 4.0 -7.8 65 79 I S >> - 0 0 0 -2,-0.3 4,-2.1 343,-0.2 3,-0.9 -0.770 24.4-179.1-123.5 83.9 4.2 4.9 -4.8 66 80 I P H 3> S+ 0 0 1 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.856 84.8 58.2 -50.9 -37.0 0.9 3.0 -5.3 67 81 I L H 3> S+ 0 0 3 339,-0.5 4,-2.0 340,-0.5 5,-0.2 0.906 106.8 48.9 -59.0 -40.9 -0.3 4.6 -2.0 68 82 I S H <> S+ 0 0 0 -3,-0.9 4,-2.9 339,-0.5 5,-0.2 0.934 112.4 46.6 -63.5 -49.1 0.2 7.9 -3.7 69 83 I I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.951 113.3 48.5 -59.3 -50.8 -1.6 7.0 -6.8 70 84 I S H X S+ 0 0 0 -4,-3.1 4,-1.1 1,-0.2 -1,-0.2 0.858 114.9 46.5 -57.9 -37.2 -4.5 5.5 -4.9 71 85 I T H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.918 109.4 51.1 -72.5 -48.0 -4.7 8.6 -2.8 72 86 I A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.944 114.9 44.7 -54.9 -49.6 -4.5 11.2 -5.5 73 87 I F H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.755 109.1 55.5 -68.6 -25.4 -7.3 9.4 -7.4 74 88 I A H < S+ 0 0 0 -4,-1.1 4,-0.3 -5,-0.2 -1,-0.2 0.924 109.9 47.3 -70.9 -42.0 -9.4 8.9 -4.3 75 89 I M H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 4,-0.3 0.905 111.3 51.1 -63.3 -44.5 -9.2 12.7 -3.8 76 90 I T H >< S+ 0 0 3 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.917 100.3 63.2 -60.5 -44.7 -10.1 13.4 -7.4 77 91 I K G >< S+ 0 0 5 -4,-2.0 3,-1.4 1,-0.3 -1,-0.3 0.561 78.3 87.0 -61.1 -8.2 -13.1 11.1 -7.2 78 92 I L G < S+ 0 0 36 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.848 98.2 37.3 -59.4 -32.7 -14.7 13.4 -4.6 79 93 I G G < S+ 0 0 6 -3,-1.9 260,-1.0 -4,-0.3 261,-0.3 0.253 99.9 106.6-103.4 13.6 -16.1 15.3 -7.6 80 94 I A < + 0 0 6 -3,-1.4 2,-0.3 257,-0.2 257,-0.2 -0.376 42.6 178.2 -89.1 169.5 -16.9 12.4 -9.8 81 95 I b >> + 0 0 8 255,-1.2 4,-1.6 -2,-0.1 3,-1.0 -0.976 41.1 3.7-162.8 166.9 -20.2 10.8 -10.7 82 96 I N H 3> S- 0 0 95 -2,-0.3 4,-2.2 -66,-0.3 5,-0.1 -0.244 124.9 -11.5 56.2-131.4 -22.0 8.1 -12.7 83 97 I D H 3> S+ 0 0 95 2,-0.2 4,-3.6 1,-0.2 -1,-0.3 0.821 138.0 58.1 -68.6 -36.2 -19.7 5.7 -14.6 84 98 I T H <> S+ 0 0 1 -3,-1.0 4,-1.9 250,-0.3 -2,-0.2 0.962 110.2 43.8 -59.3 -49.8 -16.7 7.9 -14.0 85 99 I L H X S+ 0 0 6 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.912 116.3 47.3 -60.4 -45.1 -17.4 7.5 -10.3 86 100 I Q H X S+ 0 0 70 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.908 107.9 54.9 -65.3 -42.4 -18.0 3.8 -10.6 87 101 I Q H X S+ 0 0 28 -4,-3.6 4,-3.0 1,-0.2 5,-0.3 0.903 107.7 50.5 -57.7 -41.2 -14.9 3.2 -12.8 88 102 I L H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 6,-0.4 0.915 108.7 52.3 -63.8 -41.3 -12.7 4.8 -10.1 89 103 I M H <>S+ 0 0 0 -4,-1.8 6,-1.8 1,-0.2 5,-0.8 0.866 117.1 38.1 -62.9 -36.0 -14.3 2.6 -7.5 90 104 I E H ><5S+ 0 0 78 -4,-2.0 3,-1.3 3,-0.2 -2,-0.2 0.911 114.3 49.5 -83.5 -46.1 -13.5 -0.5 -9.5 91 105 I V H 3<5S+ 0 0 15 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.2 0.909 116.3 44.0 -60.3 -42.9 -10.1 0.2 -11.0 92 106 I F T 3<5S- 0 0 0 -4,-1.8 -48,-0.3 -5,-0.3 -1,-0.3 0.293 110.8-123.0 -88.3 12.5 -8.8 1.2 -7.6 93 107 I K T X 5S+ 0 0 58 -3,-1.3 3,-1.8 -50,-0.1 -3,-0.2 0.579 70.6 133.3 59.6 14.6 -10.4 -1.7 -5.9 94 108 I F G > < + 0 0 1 -5,-0.8 3,-1.0 -6,-0.4 6,-0.2 0.788 67.6 62.0 -64.6 -22.5 -12.3 0.4 -3.4 95 109 I D G 3 S+ 0 0 26 -6,-1.8 -1,-0.3 1,-0.3 -5,-0.1 0.531 82.5 79.0 -79.8 -6.4 -15.4 -1.7 -4.2 96 110 I T G < + 0 0 52 -3,-1.8 2,-0.8 -7,-0.3 -1,-0.3 0.384 69.9 100.3 -82.8 4.8 -13.8 -4.8 -2.9 97 111 I I S X S- 0 0 0 -3,-1.0 3,-2.1 1,-0.1 -76,-0.1 -0.841 98.4 -95.4 -95.2 109.6 -14.6 -3.5 0.6 98 112 I S T 3 S- 0 0 50 -2,-0.8 -1,-0.1 1,-0.3 0, 0.0 0.222 90.0 -34.7 20.0 -96.6 -17.7 -5.4 1.7 99 113 I E T 3 S+ 0 0 101 -76,-0.1 -1,-0.3 -3,-0.1 2,-0.2 -0.302 85.9 154.5-144.7 55.6 -20.5 -3.0 0.8 100 114 I K < - 0 0 56 -3,-2.1 -79,-2.0 -6,-0.2 2,-0.3 -0.500 39.3-125.6 -88.4 158.7 -19.2 0.5 1.3 101 115 I T B >> -A 20 0A 17 -81,-0.2 3,-1.9 -2,-0.2 4,-1.1 -0.728 27.7-113.1 -96.7 149.0 -20.4 3.5 -0.5 102 116 I S H 3> S+ 0 0 4 -83,-1.5 4,-0.7 -2,-0.3 3,-0.2 0.794 117.7 61.1 -50.1 -32.1 -18.0 5.7 -2.3 103 117 I D H 34 S+ 0 0 42 1,-0.2 4,-0.5 -84,-0.2 3,-0.3 0.797 99.8 54.8 -69.3 -26.4 -18.6 8.4 0.2 104 118 I Q H X> S+ 0 0 62 -3,-1.9 4,-2.0 1,-0.2 3,-0.7 0.793 93.9 68.9 -75.6 -30.4 -17.4 6.1 3.0 105 119 I I H 3X S+ 0 0 0 -4,-1.1 4,-1.7 1,-0.3 -1,-0.2 0.854 95.6 54.6 -55.9 -37.0 -14.1 5.5 1.3 106 120 I H H 3X S+ 0 0 4 -4,-0.7 4,-1.5 -3,-0.3 -1,-0.3 0.785 105.8 53.1 -70.1 -25.6 -13.1 9.2 1.9 107 121 I F H <> S+ 0 0 36 -3,-0.7 4,-2.0 -4,-0.5 -2,-0.2 0.894 107.3 50.7 -74.0 -39.1 -13.8 8.6 5.6 108 122 I F H X S+ 0 0 9 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.835 110.0 51.0 -65.7 -32.7 -11.5 5.6 5.6 109 123 I F H X S+ 0 0 0 -4,-1.7 4,-3.9 2,-0.2 5,-0.3 0.848 104.2 56.4 -73.2 -33.7 -8.8 7.7 4.0 110 124 I A H X S+ 0 0 1 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.973 112.4 43.4 -58.6 -49.8 -9.3 10.4 6.6 111 125 I K H X S+ 0 0 47 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.922 117.9 45.2 -59.3 -47.9 -8.5 7.7 9.2 112 126 I L H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 3,-0.4 0.959 114.8 45.7 -62.7 -53.6 -5.6 6.4 7.1 113 127 I N H X>S+ 0 0 3 -4,-3.9 4,-2.0 1,-0.2 5,-0.6 0.806 104.0 63.9 -61.6 -31.4 -4.1 9.7 6.2 114 128 I a H X>S+ 0 0 3 -4,-2.2 4,-1.7 -5,-0.3 5,-0.6 0.941 108.8 40.1 -59.2 -46.7 -4.3 10.9 9.8 115 129 I R H X5S+ 0 0 80 -4,-1.3 4,-0.6 -3,-0.4 -1,-0.2 0.847 113.6 54.4 -72.5 -33.9 -1.9 8.2 11.0 116 130 I L H <5S+ 0 0 11 -4,-1.7 10,-0.5 1,-0.1 -1,-0.2 0.842 128.1 12.7 -69.7 -35.1 0.4 8.5 8.0 117 131 I Y H <5S+ 0 0 32 -4,-2.0 -2,-0.2 8,-0.1 -3,-0.2 0.693 130.4 46.3-115.0 -26.2 1.2 12.2 8.2 118 132 I R H < - 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0 0 5 -3,-1.3 2,-0.3 -4,-0.3 -60,-0.3 -0.365 42.3-176.0 -81.0 161.5 68.3 -6.1 45.7 495 95 L e >> - 0 0 13 255,-1.6 3,-0.9 -2,-0.1 4,-0.9 -0.982 41.0 -4.5-155.1 161.6 72.0 -6.4 44.9 496 96 L N H 3> S- 0 0 103 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 -0.299 125.8 -7.4 56.9-125.1 74.5 -7.9 42.4 497 97 L D H 3> S+ 0 0 84 2,-0.2 4,-3.4 1,-0.2 5,-0.3 0.900 135.7 57.7 -69.7 -41.2 73.0 -10.0 39.7 498 98 L T H <> S+ 0 0 0 -3,-0.9 4,-1.4 250,-0.3 -2,-0.2 0.931 110.0 46.0 -53.2 -47.3 69.5 -9.9 41.2 499 99 L L H >X S+ 0 0 6 -4,-0.9 4,-1.6 2,-0.2 3,-0.6 0.962 113.7 46.6 -60.6 -56.4 69.7 -6.1 41.0 500 100 L Q H >X S+ 0 0 55 -4,-2.2 4,-1.8 1,-0.2 3,-0.7 0.936 110.7 53.5 -52.4 -50.3 71.0 -6.0 37.5 501 101 L Q H 3X S+ 0 0 20 -4,-3.4 4,-1.9 1,-0.3 -1,-0.2 0.798 107.1 51.3 -57.5 -30.0 68.3 -8.5 36.3 502 102 L L H S+ 0 0 3 -4,-1.6 6,-2.5 -3,-0.7 5,-0.6 0.798 115.9 37.9 -75.0 -31.9 66.9 -3.4 35.9 504 104 L E H ><5S+ 0 0 80 -4,-1.8 3,-0.8 3,-0.2 -2,-0.2 0.869 112.8 52.8 -89.9 -40.3 67.0 -5.1 32.6 505 105 L V H 3<5S+ 0 0 17 -4,-1.9 -3,-0.1 1,-0.3 -2,-0.1 0.879 118.3 37.4 -64.5 -38.8 63.8 -7.1 32.7 506 106 L F T 3<5S- 0 0 0 -4,-1.1 -1,-0.3 -5,-0.2 -48,-0.3 0.299 110.6-124.8 -95.3 9.9 61.7 -4.1 33.6 507 107 L K T X 5 + 0 0 17 -3,-0.8 3,-1.5 1,-0.1 -3,-0.2 0.683 67.6 137.8 56.2 23.0 63.7 -2.0 31.3 508 108 L F G > < + 0 0 2 -5,-0.6 3,-1.2 -6,-0.4 -4,-0.2 0.777 64.8 69.6 -66.3 -20.9 64.6 0.5 34.0 509 109 L D G 3 S+ 0 0 44 -6,-2.5 -1,-0.3 1,-0.3 -5,-0.1 0.211 79.4 74.9 -81.8 15.4 68.1 0.4 32.5 510 110 L T G < S+ 0 0 49 -3,-1.5 -1,-0.3 -7,-0.2 2,-0.2 0.296 77.0 101.7-105.3 5.3 66.9 2.2 29.4 511 111 L I S < S- 0 0 14 -3,-1.2 -64,-0.1 2,-0.2 8,-0.0 -0.488 80.0-120.9 -86.2 159.1 66.8 5.5 31.3 512 112 L S S S+ 0 0 71 -2,-0.2 -1,-0.1 -65,-0.1 -65,-0.0 0.952 85.9 90.5 -66.2 -54.8 69.5 8.2 31.1 513 113 L E S S- 0 0 31 1,-0.2 -2,-0.2 2,-0.1 6,-0.1 -0.214 72.6-144.0 -46.4 125.2 70.6 8.4 34.7 514 114 L K S S+ 0 0 61 -76,-0.1 2,-0.4 4,-0.1 -75,-0.3 0.466 71.1 81.9 -76.3 -1.1 73.4 5.8 35.0 515 115 L T S >> S- 0 0 56 -77,-0.2 3,-1.6 1,-0.1 4,-0.8 -0.913 70.6-139.5-118.3 134.0 72.5 4.7 38.6 516 116 L S H >> S+ 0 0 2 -79,-1.4 3,-0.8 -2,-0.4 4,-0.7 0.907 103.6 57.0 -43.1 -60.3 69.9 2.2 39.8 517 117 L D H 3> S+ 0 0 42 1,-0.2 4,-0.6 2,-0.2 3,-0.3 0.752 96.7 67.5 -47.7 -28.7 68.9 4.4 42.8 518 118 L Q H X> S+ 0 0 17 -3,-1.6 3,-2.1 1,-0.2 4,-1.0 0.953 88.4 62.4 -59.0 -54.6 68.0 7.2 40.4 519 119 L I H S+ 0 0 16 -4,-1.7 4,-3.2 2,-0.2 5,-0.6 0.798 106.4 58.9 -74.9 -28.6 53.0 8.2 40.3 528 128 L d H X5S+ 0 0 18 -4,-1.3 4,-1.5 2,-0.2 -2,-0.2 0.924 108.0 45.3 -63.8 -45.3 52.6 11.8 41.6 529 129 L R H <5S+ 0 0 80 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.896 119.5 43.5 -63.5 -41.3 51.4 12.9 38.2 530 130 L L H <5S+ 0 0 2 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.946 129.1 17.7 -71.0 -55.0 49.2 9.8 38.0 531 131 L Y H <5S+ 0 0 46 -4,-3.2 2,-1.2 1,-0.2 -3,-0.2 0.622 107.8 78.0 -98.6 -16.5 47.5 9.5 41.4 532 132 L R << + 0 0 65 -4,-1.5 2,-0.4 -5,-0.6 -1,-0.2 -0.701 64.7 143.2 -97.7 83.9 48.0 13.0 42.9 533 133 L K - 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