==== 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 PROTEINASE INHIBITOR (TRYPSIN) 05-OCT-84 5PTI .

COMPND 2 MOLECULE: TRYPSIN INHIBITOR; .

SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; .

AUTHOR A.WLODAWER,R.HUBER .

58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) .

4110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) .

29 50.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES .

0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .

10 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .

1 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES .

0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES .

0 0.0 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 .

7 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES .

3 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES .

7 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES .

1 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 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX .

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 0 0 0 0 PARALLEL BRIDGES PER LADDER .

1 0 0 0 0 0 1 0 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 .

0 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 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 1 A R 0 0 168 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 139.2 32.2 14.7 -11.8

2 2 A P > - 0 0 45 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.194 360.0-122.0 -61.4 144.9 34.9 13.6 -9.4

3 3 A D G > S+ 0 0 122 1,-0.3 3,-1.6 2,-0.2 4,-0.2 0.790 108.3 71.4 -62.8 -28.5 35.8 10.0 -9.5

4 4 A F G > S+ 0 0 26 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.725 83.7 70.4 -64.1 -23.3 35.0 9.7 -5.9

5 5 A a G < S+ 0 0 0 -3,-1.8 20,-0.4 1,-0.3 -1,-0.3 0.646 93.5 56.9 -65.3 -16.2 31.3 10.0 -6.8

6 6 A L G < S+ 0 0 142 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.527 85.3 104.4 -91.7 -8.0 31.5 6.6 -8.4

7 7 A E S < S- 0 0 43 -3,-1.7 18,-0.1 -4,-0.2 16,-0.1 -0.471 77.5-111.6 -79.1 147.1 32.7 4.9 -5.1

8 8 A P - 0 0 101 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.287 45.3 -86.3 -67.5 155.2 30.2 2.9 -3.1

9 9 A P - 0 0 51 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.363 40.8-146.0 -63.5 144.7 29.2 4.2 0.3

10 10 A Y - 0 0 79 33,-0.3 31,-0.3 1,-0.2 26,-0.1 -0.936 19.6-177.6-120.9 110.1 31.5 3.3 3.2

11 11 A T - 0 0 77 -2,-0.6 25,-2.6 24,-0.2 27,-0.4 0.905 35.5-155.7 -71.7 -39.7 30.0 2.7 6.6

12 12 A G - 0 0 19 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.236 32.2 -65.2 88.6 178.5 33.5 2.1 8.1

13 13 A P S S+ 0 0 56 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.487 97.9 99.0 -82.4 -3.4 34.5 0.2 11.2

14 14 A b - 0 0 46 24,-0.4 23,-0.1 -3,-0.3 24,-0.1 -0.459 68.3-134.6 -84.4 154.7 32.8 2.3 14.0

15 15 A K + 0 0 191 -2,-0.1 22,-0.2 22,-0.1 2,-0.1 0.090 62.0 115.3-108.1 21.4 29.5 1.4 15.5

16 16 A A - 0 0 37 20,-2.5 2,-0.4 2,-0.0 22,-0.1 -0.355 61.2-135.3 -76.0 168.4 27.5 4.6 15.5

17 17 A R + 0 0 212 -2,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.829 36.8 163.2-128.9 86.2 24.4 4.9 13.2

18 18 A I E -A 35 0A 85 17,-2.3 17,-3.4 -2,-0.4 2,-0.5 -0.949 33.8-135.3-108.8 117.5 24.7 8.3 11.5

19 19 A I E +A 34 0A 102 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.677 36.6 164.6 -83.3 121.8 22.5 8.9 8.5

20 20 A R E -A 33 0A 55 13,-2.6 13,-2.4 -2,-0.5 2,-0.3 -0.844 33.3-111.9-129.0 168.0 24.4 10.5 5.7

21 21 A Y E -AB 32 45A 66 24,-2.9 24,-2.6 -2,-0.3 2,-0.3 -0.803 27.6-178.7-102.0 148.7 24.0 10.9 1.9

22 22 A F E -A 31 0A 22 9,-2.7 9,-2.6 -2,-0.3 2,-0.6 -0.959 32.9-110.6-136.4 155.0 26.0 9.3 -0.8

23 23 A Y E -A 30 0A 10 -2,-0.3 2,-1.0 7,-0.3 7,-0.3 -0.753 23.6-155.3 -86.2 121.1 25.8 9.7 -4.6

24 24 A N E >> -A 29 0A 52 5,-2.6 4,-2.1 -2,-0.6 5,-1.1 -0.815 7.7-169.3 -96.1 98.8 24.5 6.5 -6.1

25 25 A A T 45S+ 0 0 37 -2,-1.0 -1,-0.1 -20,-0.4 -19,-0.1 0.720 82.9 59.8 -65.5 -23.6 25.9 6.8 -9.7

26 26 A K T 45S+ 0 0 194 1,-0.1 -1,-0.2 3,-0.1 -2,-0.1 0.843 117.8 30.1 -71.4 -38.1 23.8 3.8 -10.9

27 27 A A T 45S- 0 0 43 -3,-0.3 -2,-0.2 2,-0.2 -1,-0.1 0.710 101.6-131.5 -94.4 -17.8 20.6 5.7 -10.0

28 28 A G T <5S+ 0 0 12 -4,-2.1 2,-0.3 1,-0.3 29,-0.3 0.752 72.8 98.6 65.8 32.8 22.0 9.2 -10.6

29 29 A L E <S-A 24 0A 127 -5,-1.1 -5,-2.6 29,-0.1 2,-0.4 -0.951 78.0-109.2-141.5 157.0 20.6 10.5 -7.3

30 30 A c E +A 23 0A 16 -2,-0.3 2,-0.3 -7,-0.3 -7,-0.3 -0.749 42.1 179.6 -86.7 133.2 21.9 11.0 -3.7

31 31 A Q E -A 22 0A 81 -9,-2.6 -9,-2.7 -2,-0.4 2,-0.2 -0.821 27.2 -99.5-133.8 164.4 20.5 8.5 -1.3

32 32 A T E +A 21 0A 83 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.484 37.0 171.0 -89.0 156.5 20.9 7.8 2.5

33 33 A F E -A 20 0A 14 -13,-2.4 -13,-2.6 -2,-0.2 2,-0.6 -0.985 38.3-100.0-151.4 165.8 23.2 5.3 4.1

34 34 A V E -A 19 0A 42 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.799 32.5-161.1 -98.4 114.9 24.3 4.5 7.6

35 35 A Y E -A 18 0A 12 -17,-3.4 -17,-2.3 -2,-0.6 -24,-0.2 -0.860 13.1-143.2 -94.8 136.5 27.8 5.9 8.5

36 36 A G - 0 0 1 -25,-2.6 -20,-2.5 -2,-0.4 -24,-0.1 0.502 44.1-104.7 -81.0 -8.6 29.5 4.3 11.5

37 37 A G S S+ 0 0 31 -26,-0.3 2,-0.3 -22,-0.2 -25,-0.1 0.355 86.6 62.7 104.9 -7.4 31.2 7.4 12.7

38 38 A b S S+ 0 0 28 -27,-0.4 -24,-0.4 -24,-0.1 -2,-0.2 -0.997 88.1 24.3-146.3 158.2 34.8 7.2 11.9

39 39 A R S S- 0 0 225 -2,-0.3 -1,-0.1 1,-0.1 -3,-0.0 0.823 71.6-169.7 61.1 41.0 37.0 7.1 8.8

40 40 A A - 0 0 48 1,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.097 9.5-144.0 -56.0 149.7 34.6 8.6 6.4

41 41 A K - 0 0 102 -31,-0.3 3,-0.1 2,-0.1 -1,-0.1 -0.458 33.4 -92.8-105.0 179.6 35.5 8.5 2.6

42 42 A R S S+ 0 0 199 1,-0.2 2,-2.0 -2,-0.2 -37,-0.1 0.855 112.9 70.9 -75.1 -30.4 34.7 11.4 0.2

43 43 A N S S+ 0 0 3 -39,-0.2 -33,-0.3 -35,-0.2 2,-0.3 -0.550 79.0 100.2 -90.0 71.1 31.2 10.2 -1.1

44 44 A N + 0 0 19 -2,-2.0 2,-0.3 -35,-0.1 -22,-0.2 -0.865 49.3 174.9-158.9 114.9 29.7 11.0 2.3

45 45 A F B -B 21 0A 13 -24,-2.6 -24,-2.9 -2,-0.3 3,-0.1 -0.948 34.9-141.6-133.5 153.3 27.7 14.2 2.7

46 46 A K S S+ 0 0 165 -2,-0.3 2,-0.3 -26,-0.2 -1,-0.1 0.659 88.4 32.8 -88.1 -17.2 25.7 15.8 5.4

47 47 A S S > S- 0 0 26 -26,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.977 71.5-128.6-141.3 151.2 23.1 17.2 3.1

48 48 A A H > S+ 0 0 23 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.811 109.3 57.9 -61.8 -32.5 21.5 16.2 -0.2

49 49 A E H > S+ 0 0 115 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.925 107.1 45.5 -66.8 -45.9 22.2 19.6 -1.7

50 50 A D H > S+ 0 0 65 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.888 114.1 50.8 -65.9 -39.1 26.0 19.3 -1.1

51 51 A c H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.4 0.944 114.6 42.1 -57.9 -52.2 25.8 15.8 -2.5

52 52 A M H X S+ 0 0 65 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.911 112.7 53.4 -64.8 -42.9 24.0 16.9 -5.6

53 53 A R H < S+ 0 0 216 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.828 117.0 38.4 -60.4 -36.7 26.1 20.0 -6.0

54 54 A T H < S+ 0 0 66 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.863 133.3 15.0 -82.3 -41.7 29.3 17.9 -5.9

55 55 A a H < S+ 0 0 0 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.625 101.6 89.1-113.9 -15.9 28.3 14.8 -7.8

56 56 A G < + 0 0 27 -4,-2.3 2,-0.2 -5,-0.4 -27,-0.1 0.037 25.6 160.4 -88.1-167.2 25.2 15.2 -9.8

57 57 A G 0 0 45 -29,-0.3 -1,-0.1 -56,-0.0 -2,-0.1 -0.711 360.0 360.0-163.8-138.1 23.5 16.2 -13.0

58 58 A A 0 0 160 -2,-0.2 -29,-0.1 -29,-0.0 -30,-0.1 -0.906 360.0 360.0-131.6 360.0 20.1 15.1 -14.1