==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-JUL-94 1TNG . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR I.KURINOV,R.W.HARRISON . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9141.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 31.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 1 0 1 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 . 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 0 PARALLEL BRIDGES PER LADDER . 4 2 2 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 1 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 16 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.1 35.6 20.4 19.2 2 17 A V B +A 171 0A 7 169,-3.1 169,-1.9 1,-0.2 123,-0.1 -0.839 360.0 1.9-100.5 132.5 37.8 19.7 16.1 3 18 A G S S+ 0 0 35 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.789 101.8 125.0 67.0 31.5 39.6 22.5 14.3 4 19 A G - 0 0 34 -3,-0.4 2,-0.3 134,-0.1 134,-0.2 -0.156 55.7-113.5-102.6-163.6 38.5 25.2 16.8 5 20 A Y E -B 137 0B 100 132,-2.5 132,-3.3 -2,-0.1 2,-0.4 -0.902 36.0 -89.4-135.0 159.0 40.2 27.8 19.0 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.629 35.6-148.0 -68.2 121.2 40.6 28.2 22.8 7 22 A a - 0 0 17 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.880 34.7-116.2 -59.9 -40.6 37.6 30.3 23.8 8 23 A G > - 0 0 26 127,-0.5 3,-1.7 -3,-0.0 4,-0.3 0.043 47.0 -55.0 103.3 141.9 39.3 32.1 26.7 9 24 A A T 3 S- 0 0 53 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.213 117.8 -13.1 -56.5 120.8 38.2 31.8 30.3 10 25 A N T 3 S+ 0 0 27 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.666 91.7 125.5 59.3 24.2 34.5 32.6 31.0 11 26 A T S < S+ 0 0 84 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.619 76.0 49.1 -81.9 -11.1 34.0 34.1 27.5 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-2.2 87,-0.1 -1,-0.2 -0.644 76.0 174.8-120.8 75.7 31.0 31.7 27.0 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.590 70.7 56.2 -74.5 -12.7 29.3 32.3 30.3 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.493 81.0 111.1 -89.1 -9.8 26.2 30.2 29.7 15 30 A Q E < -J 28 0C 9 -3,-2.2 36,-0.4 13,-0.2 37,-0.4 -0.483 48.1-172.9 -67.0 123.6 28.3 27.0 29.0 16 31 A V E -J 27 0C 0 11,-2.7 11,-1.1 -2,-0.3 2,-0.5 -0.874 18.7-138.9-114.9 159.8 28.0 24.3 31.7 17 32 A S E -JK 26 49C 1 32,-2.7 32,-3.0 -2,-0.3 2,-0.6 -0.951 14.1-143.4-111.1 130.2 29.7 21.0 32.3 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.8 -2,-0.5 7,-1.1 -0.890 25.2-169.7 -92.8 125.0 27.7 18.1 33.4 19 34 A N E +JK 23 47C 22 28,-2.8 28,-2.5 -2,-0.6 4,-0.2 -0.949 31.9 168.1-122.6 128.6 29.7 16.0 35.8 20 37 A S S S- 0 0 33 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.380 96.8 -48.1-128.3 52.0 29.1 12.5 37.3 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.186 140.7 32.6 99.3 -12.9 32.7 12.2 38.8 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.955 102.4 -86.1-160.9 154.6 34.0 13.3 35.4 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.598 51.6 159.1 -62.2 124.6 32.8 15.7 32.6 24 41 A F E + 0 0 31 -6,-2.8 2,-0.3 1,-0.4 151,-0.2 0.566 58.4 5.7-123.7 -11.6 30.5 13.7 30.3 25 42 A b E -J 18 0C 7 -7,-1.1 -7,-2.9 151,-0.1 -1,-0.4 -0.987 63.3-124.1-165.7 152.3 28.4 16.3 28.4 26 43 A G E +J 17 0C 2 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.362 29.3 177.2 -91.9-177.3 28.0 20.0 28.0 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.7 -2,-0.1 2,-0.4 -0.978 24.0-111.7-172.5 175.3 24.8 22.1 28.6 28 45 A S E -JL 15 36C 0 8,-2.5 8,-2.4 -2,-0.3 2,-0.5 -0.979 17.5-133.2-131.2 127.3 23.4 25.6 28.6 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.5 -2,-0.4 6,-0.2 -0.630 27.1 172.4 -74.8 117.1 22.2 27.7 31.4 30 47 A I E - 0 0 17 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.605 68.9 -8.4-105.4 -16.1 18.8 29.2 30.4 31 48 A N E > S- L 0 34C 52 3,-1.3 3,-0.6 70,-0.1 -1,-0.3 -0.938 90.7 -79.3-157.9-174.9 17.8 30.8 33.7 32 49 A S T 3 S+ 0 0 42 -2,-0.3 62,-3.5 1,-0.2 60,-0.1 0.706 127.6 28.4 -70.2 -9.2 19.3 30.7 37.3 33 50 A Q T 3 S+ 0 0 66 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.447 110.1 70.0-125.3 -3.0 17.8 27.3 38.1 34 51 A W E < -LM 31 89C 5 -3,-0.6 -4,-2.4 55,-0.2 -3,-1.3 -0.962 48.2-173.0-130.1 137.0 17.4 25.4 34.7 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.4 -0.937 12.2-150.5-118.0 140.0 19.9 23.9 32.3 36 53 A V E +LM 28 87C 0 -8,-2.4 -8,-2.5 -2,-0.4 2,-0.2 -0.907 29.5 148.7-113.6 139.4 19.0 22.4 28.8 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.3 -2,-0.4 2,-0.4 -0.810 51.5 -62.1-142.5-166.5 21.1 19.6 27.4 38 55 A A > - 0 0 0 -12,-0.4 3,-2.0 47,-0.3 47,-0.3 -0.767 34.8-135.7 -87.3 134.7 20.7 16.6 25.1 39 56 A A G > S+ 0 0 2 -2,-0.4 3,-2.0 1,-0.3 -1,-0.1 0.839 106.9 64.9 -58.0 -29.3 18.3 13.7 26.2 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.637 93.0 62.4 -72.0 -10.0 21.1 11.2 25.2 41 58 A b G < S+ 0 0 5 -3,-2.0 -1,-0.3 -15,-0.0 -2,-0.2 0.472 77.7 135.5 -84.9 -5.4 23.2 12.8 28.0 42 59 A Y < + 0 0 134 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.1 -0.132 20.7 149.9 -52.1 135.0 20.6 11.6 30.6 43 60 A K - 0 0 56 3,-0.0 3,-0.4 0, 0.0 2,-0.2 -0.976 45.5-112.7-158.7 151.1 22.1 10.1 33.7 44 61 A S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.653 97.3 34.5 -85.7 153.6 21.1 9.8 37.4 45 62 A G S S+ 0 0 67 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.899 77.4 174.4 74.9 37.6 23.3 11.8 39.9 46 63 A I - 0 0 5 -3,-0.4 21,-2.7 -26,-0.1 2,-0.5 -0.611 16.7-164.5 -81.5 126.8 24.3 14.8 37.7 47 64 A Q E -KN 19 66C 52 -28,-2.5 -28,-2.8 -2,-0.4 2,-0.5 -0.964 16.0-140.3-106.8 130.8 26.2 17.7 39.2 48 65 A V E -KN 18 65C 0 17,-2.8 17,-2.7 -2,-0.5 2,-0.6 -0.755 10.7-157.3 -92.1 126.4 26.2 20.9 37.1 49 66 A R E -KN 17 64C 52 -32,-3.0 -32,-2.7 -2,-0.5 3,-0.3 -0.931 14.4-178.4-112.4 113.7 29.4 22.8 36.9 50 67 A L E + N 0 63C 2 13,-2.7 13,-2.0 -2,-0.6 -34,-0.1 -0.721 60.4 30.5-104.6 158.4 29.1 26.5 36.1 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.733 84.7 156.2 66.7 21.9 31.7 29.2 35.6 52 70 A E + 0 0 13 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.543 22.8 149.3 -85.6 139.9 34.3 26.6 34.2 53 71 A D S S+ 0 0 13 1,-0.3 2,-0.9 4,-0.3 -1,-0.2 0.313 82.1 30.9-120.4 -79.9 37.2 27.1 32.0 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.3 1,-0.2 -1,-0.3 -0.643 72.5-162.7 -75.9 111.1 39.8 24.4 33.0 55 73 A I T 3 S+ 0 0 31 78,-2.4 -1,-0.2 -2,-0.9 79,-0.1 0.606 88.3 51.8 -71.6 -10.9 37.5 21.6 34.1 56 74 A N T 3 S+ 0 0 120 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.427 107.1 60.7 -99.8 -1.9 40.5 19.9 36.0 57 75 A V S < S- 0 0 76 -3,-1.3 2,-0.8 76,-0.2 -4,-0.3 -0.991 75.0-134.5-130.3 135.7 41.5 23.1 37.9 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.810 32.1 169.4 -83.7 114.3 39.6 25.1 40.4 59 77 A E - 0 0 95 -2,-0.8 -1,-0.1 -5,-0.1 -7,-0.0 0.444 53.3 -98.0-110.6 -10.6 40.3 28.6 39.2 60 78 A G S S+ 0 0 61 -3,-0.1 -8,-0.1 0, 0.0 -2,-0.1 0.185 103.6 78.7 113.6 -16.8 37.9 30.6 41.3 61 79 A N + 0 0 62 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.451 67.0 119.5-103.3 7.0 34.7 31.3 39.2 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.268 40.3-170.6 -74.1 147.7 33.0 27.9 39.5 63 81 A Q E -N 50 0C 37 -13,-2.0 -13,-2.7 -2,-0.1 2,-0.6 -0.966 8.6-162.1-131.3 119.8 29.7 27.1 41.0 64 82 A F E +N 49 0C 75 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.928 17.5 170.6-106.3 110.6 29.0 23.3 41.5 65 83 A I E -N 48 0C 17 -17,-2.7 -17,-2.8 -2,-0.6 2,-0.1 -0.976 27.1-131.9-123.7 126.1 25.3 22.7 42.0 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.6 -19,-0.2 26,-0.3 -0.394 27.4-108.9 -75.5 150.9 23.7 19.2 42.0 67 85 A A E -O 90 0C 15 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.538 25.1-172.4 -75.6 137.0 20.6 18.5 39.9 68 86 A S E S+ 0 0 58 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.767 73.0 10.2 -96.4 -25.6 17.2 18.0 41.7 69 87 A K E -O 89 0C 92 20,-1.1 20,-2.9 2,-0.0 2,-0.4 -0.995 58.4-162.2-152.5 139.1 15.2 16.9 38.7 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.992 7.4-165.2-123.6 138.8 15.8 15.9 35.1 71 89 A I E -O 87 0C 34 16,-3.0 16,-2.5 -2,-0.4 2,-0.3 -0.948 4.9-157.6-127.1 108.9 13.1 15.9 32.4 72 90 A V E -O 86 0C 48 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.639 41.6 -90.3 -84.2 142.5 13.7 14.1 29.1 73 91 A H > - 0 0 22 12,-2.1 3,-2.1 10,-0.3 -1,-0.1 -0.307 36.9-124.4 -46.3 134.6 11.5 15.3 26.2 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.779 108.0 42.4 -63.8 -24.3 8.3 13.1 26.3 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.032 78.0 145.4-106.3 21.4 8.9 11.9 22.7 76 94 A Y < - 0 0 60 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.445 31.7-161.9 -58.7 124.9 12.7 11.4 22.7 77 95 A N B >> -P 82 0D 66 5,-2.7 4,-2.6 -2,-0.2 5,-0.6 -0.909 7.2-166.2-111.4 108.8 13.6 8.5 20.5 78 96 A S T 45S+ 0 0 76 -2,-0.6 -1,-0.1 1,-0.2 5,-0.0 0.715 86.0 56.4 -69.9 -15.8 17.1 7.1 21.3 79 97 A N T 45S+ 0 0 142 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.957 123.0 22.0 -78.0 -45.7 17.3 5.2 18.1 80 98 A T T 45S- 0 0 72 2,-0.1 -2,-0.2 76,-0.0 -1,-0.1 0.626 97.5-130.8 -92.7 -11.5 16.7 8.0 15.7 81 99 A L T ><5 + 0 0 36 -4,-2.6 3,-1.0 1,-0.3 2,-0.2 0.621 50.0 159.0 65.1 16.0 17.8 10.8 18.2 82 100 A N B 3 < +P 77 0D 33 -5,-0.6 -5,-2.7 1,-0.2 -1,-0.3 -0.547 66.1 13.7 -68.3 136.9 14.6 12.7 17.3 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.830 79.5 176.5 66.1 40.0 13.7 15.2 20.1 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 123,-0.2 -0.459 33.5 114.5 -76.9 79.5 17.2 14.9 21.7 85 103 A I - 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