==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX(PROTEINASE/INHIBITOR) 24-OCT-92 1MCT . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR Q.HUANG,S.LIU,Y.TANG . 251 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10098.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 32.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 2.0 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 . 1 0.4 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 . 21 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.0 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+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 0 1 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 . 5 3 2 6 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 1 0 0 0 1 0 0 1 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 1 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 119.0 -12.9 18.8 10.2 2 17 A V B +A 171 0A 8 169,-3.1 169,-1.8 1,-0.2 123,-0.1 -0.845 360.0 7.4 -97.6 132.1 -12.1 15.2 11.2 3 18 A G S S+ 0 0 47 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.681 101.6 116.3 74.7 19.7 -14.7 13.3 13.2 4 19 A G - 0 0 28 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.135 59.5-114.4 -99.9-157.6 -17.4 16.0 12.9 5 20 A Y E -B 137 0B 97 132,-2.4 132,-3.1 -2,-0.1 2,-0.4 -0.926 35.7 -86.8-138.1 158.3 -20.8 16.0 11.3 6 21 A T E -B 136 0B 77 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.547 52.6-119.3 -67.4 121.5 -22.4 17.8 8.3 7 22 A a - 0 0 3 128,-2.3 128,-0.1 -2,-0.4 3,-0.1 -0.321 30.0-106.8 -61.5 147.9 -23.8 21.1 9.7 8 23 A A > - 0 0 56 1,-0.1 3,-1.5 2,-0.1 -1,-0.1 -0.262 40.0 -92.6 -68.4 158.7 -27.5 21.6 9.3 9 24 A A T 3 S+ 0 0 63 1,-0.3 -1,-0.1 3,-0.0 3,-0.1 -0.441 116.4 29.7 -69.3 147.6 -28.8 24.1 6.8 10 25 A N T 3 S+ 0 0 123 1,-0.3 -1,-0.3 -2,-0.1 2,-0.1 0.196 98.4 118.0 81.2 -12.9 -29.3 27.4 8.4 11 26 A S < + 0 0 44 -3,-1.5 -1,-0.3 1,-0.2 -4,-0.0 -0.480 67.8 18.9 -80.8 162.4 -26.4 26.7 10.8 12 27 A I > + 0 0 7 -2,-0.1 3,-1.5 -3,-0.1 -1,-0.2 0.910 64.6 171.5 50.2 57.1 -23.2 28.7 11.0 13 28 A P T 3 S+ 0 0 29 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.672 75.1 59.5 -65.7 -15.9 -24.5 31.9 9.1 14 29 A Y T 3 S+ 0 0 25 86,-0.2 15,-2.3 88,-0.1 2,-0.2 0.491 80.2 110.7 -88.9 -10.3 -21.2 33.7 10.0 15 30 A Q E < -K 28 0C 2 -3,-1.5 36,-0.6 13,-0.2 37,-0.4 -0.478 45.7-175.5 -66.6 135.0 -19.0 31.2 8.2 16 31 A V E -KL 27 50C 1 11,-2.1 11,-1.1 -2,-0.2 2,-0.4 -0.905 19.7-138.1-126.0 160.4 -17.2 32.4 5.1 17 32 A S E -KL 26 49C 1 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.968 13.5-144.6-109.3 132.9 -15.0 30.7 2.5 18 33 A L E -KL 25 48C 0 7,-3.0 6,-2.4 -2,-0.4 7,-1.1 -0.890 24.6-169.5 -98.4 127.6 -11.9 32.5 1.3 19 34 A N E +KL 23 47C 18 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.962 30.3 166.5-127.3 129.7 -11.4 31.7 -2.4 20 37 A S S S- 0 0 28 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.480 96.4 -44.3-132.6 59.5 -8.4 32.4 -4.7 21 38 A G S S+ 0 0 67 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 -0.205 141.4 27.5 99.0 -39.4 -9.4 30.0 -7.5 22 39 A S S S- 0 0 60 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.943 101.4 -86.7-144.2 158.5 -10.3 27.4 -4.9 23 40 A H E +K 19 0C 25 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.538 53.2 158.4 -58.6 132.9 -11.4 27.4 -1.3 24 41 A F E + 0 0 1 -6,-2.4 207,-2.1 1,-0.5 2,-0.3 0.583 58.6 8.0-134.3 -17.7 -8.2 27.6 0.8 25 42 A b E -K 18 0C 0 -7,-1.1 -7,-3.0 205,-0.2 -1,-0.5 -0.944 62.8-131.6-156.5 159.7 -9.2 29.0 4.2 26 43 A G E +K 17 0C 3 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.435 22.0 179.8-101.8-173.5 -12.3 29.9 6.2 27 44 A G E -K 16 0C 0 -11,-1.1 -11,-2.1 -2,-0.2 2,-0.4 -0.947 23.7-111.3-172.2 180.0 -13.2 33.1 8.2 28 45 A S E -KM 15 36C 1 8,-2.1 8,-2.5 -2,-0.3 2,-0.5 -0.994 19.4-129.9-133.9 134.1 -16.0 34.7 10.3 29 46 A L E + M 0 35C 0 -15,-2.3 74,-2.1 -2,-0.4 6,-0.2 -0.725 27.9 172.8 -82.3 121.1 -18.2 37.6 9.5 30 47 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.589 68.9 -5.3-108.6 -14.2 -18.2 40.0 12.5 31 48 A N E > S- M 0 34C 49 3,-1.1 3,-0.7 70,-0.1 -1,-0.3 -0.923 92.3 -80.5-159.2 179.9 -20.1 43.0 11.0 32 49 A S T 3 S+ 0 0 41 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.656 126.6 30.3 -66.9 -15.4 -21.6 43.6 7.5 33 50 A Q T 3 S+ 0 0 67 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.487 108.3 69.2-117.4 -5.2 -18.2 44.8 6.1 34 51 A W E < -MN 31 89C 4 -3,-0.7 -4,-2.3 55,-0.2 -3,-1.1 -0.962 48.5-171.1-129.5 140.0 -15.4 42.9 8.0 35 52 A V E -MN 29 88C 0 53,-2.8 53,-2.6 -2,-0.4 2,-0.4 -0.933 12.7-148.9-119.8 140.8 -14.2 39.3 8.1 36 53 A V E +MN 28 87C 0 -8,-2.5 -8,-2.1 -2,-0.4 2,-0.2 -0.905 31.5 146.4-109.4 140.7 -11.7 37.9 10.6 37 54 A S E - N 0 86C 0 49,-2.5 49,-2.3 -2,-0.4 2,-0.3 -0.785 51.7 -64.8-149.8-166.1 -9.4 35.0 9.5 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.726 35.3-132.3 -92.6 141.6 -5.8 33.7 10.2 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.821 106.0 64.4 -66.9 -26.0 -2.9 35.9 9.0 40 57 A H G 3 S+ 0 0 9 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.619 91.2 67.3 -73.6 -5.7 -1.2 32.8 7.4 41 58 A b G < S+ 0 0 0 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.301 75.0 135.1 -86.2 8.1 -4.2 32.8 5.0 42 59 A Y < + 0 0 118 -3,-1.8 2,-0.3 2,-0.0 -3,-0.0 -0.382 21.8 160.5 -61.0 131.6 -3.0 36.1 3.5 43 60 A K - 0 0 69 -2,-0.1 3,-0.1 1,-0.0 -2,-0.0 -0.946 46.1-123.3-141.5 154.8 -3.0 36.3 -0.3 44 61 A S S S+ 0 0 95 -2,-0.3 2,-0.4 1,-0.2 -2,-0.0 0.721 102.3 41.3 -76.5 -17.7 -3.0 39.5 -2.3 45 62 A R S S+ 0 0 178 2,-0.0 2,-0.4 -25,-0.0 -1,-0.2 -0.993 71.7 165.7-131.1 121.4 -6.3 38.6 -4.1 46 63 A I - 0 0 3 -2,-0.4 21,-2.6 21,-0.3 2,-0.5 -0.999 22.6-159.2-137.8 130.4 -9.1 37.0 -2.1 47 64 A Q E -LO 19 66C 44 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.945 19.4-145.2-103.3 128.1 -12.8 36.6 -3.0 48 65 A V E -LO 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.840 9.2-157.8 -96.7 129.0 -15.0 36.1 0.1 49 66 A R E -LO 17 64C 51 -32,-2.9 -32,-2.3 -2,-0.5 2,-0.3 -0.955 13.1-177.0-114.7 118.4 -17.9 33.7 -0.3 50 67 A L E +LO 16 63C 2 13,-2.9 13,-2.0 -2,-0.6 -34,-0.1 -0.776 60.7 32.3-110.3 157.2 -20.8 34.1 2.1 51 69 A G S S+ 0 0 2 -36,-0.6 2,-0.3 -38,-0.3 10,-0.2 0.747 82.9 151.9 67.5 26.1 -24.0 32.1 2.6 52 70 A E + 0 0 4 -37,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.614 17.6 148.7 -88.3 142.8 -22.2 28.9 1.4 53 71 A H S S+ 0 0 30 1,-0.3 82,-1.6 -2,-0.3 2,-0.8 0.456 79.8 35.2-132.6 -58.2 -23.2 25.4 2.5 54 72 A N B > S-Q 134 0D 27 3,-0.2 3,-1.2 80,-0.2 -1,-0.3 -0.889 72.2-165.6 -97.2 106.2 -22.3 23.2 -0.4 55 73 A I T 3 S+ 0 0 35 78,-2.3 -1,-0.1 -2,-0.8 79,-0.1 0.619 84.0 53.2 -69.4 -11.7 -19.1 24.9 -1.7 56 74 A D T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.554 105.1 55.5 -98.3 -9.5 -19.3 22.9 -5.0 57 75 A V S < S- 0 0 79 -3,-1.2 2,-0.9 76,-0.2 -4,-0.2 -0.976 79.6-126.4-126.1 134.7 -22.9 23.8 -6.0 58 76 A L + 0 0 127 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.770 30.9 176.7 -80.1 108.1 -24.5 27.3 -6.5 59 77 A E - 0 0 69 -2,-0.9 -1,-0.2 -5,-0.2 -4,-0.0 0.521 46.8-111.2 -89.6 -13.6 -27.5 27.0 -4.2 60 78 A G S S+ 0 0 68 -3,-0.1 -2,-0.1 0, 0.0 -9,-0.0 0.534 99.8 86.7 93.3 7.0 -28.7 30.6 -4.7 61 79 A N + 0 0 76 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.412 64.2 115.8-110.3 -3.5 -28.0 32.0 -1.2 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.371 45.2-165.5 -74.3 146.8 -24.4 32.9 -1.9 63 81 A Q E -O 50 0C 32 -13,-2.0 -13,-2.9 -2,-0.1 2,-0.6 -1.000 7.1-163.4-122.3 123.7 -22.8 36.4 -1.9 64 82 A F E +O 49 0C 76 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.958 17.9 171.1-107.9 115.6 -19.3 36.6 -3.5 65 83 A I E -O 48 0C 18 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.987 29.6-123.7-130.4 130.2 -17.6 39.9 -2.5 66 84 A N E -O 47 0C 83 -2,-0.4 25,-2.9 -19,-0.2 2,-0.4 -0.432 28.0-111.2 -72.2 144.9 -14.0 40.8 -3.2 67 85 A A E +P 90 0C 18 -21,-2.6 -21,-0.3 23,-0.2 23,-0.2 -0.637 32.3 179.9 -72.8 127.4 -11.7 41.7 -0.3 68 86 A A E S+ 0 0 63 21,-3.1 2,-0.4 -2,-0.4 22,-0.2 0.829 71.6 30.4 -93.1 -53.7 -10.8 45.5 -0.5 69 87 A K E -P 89 0C 79 20,-1.7 20,-2.2 2,-0.0 2,-0.4 -0.904 62.9-174.7-109.5 142.2 -8.5 45.7 2.6 70 88 A I E +P 88 0C 37 -2,-0.4 2,-0.6 18,-0.2 18,-0.2 -0.941 10.9 178.2-138.3 106.2 -6.4 42.8 3.8 71 89 A I E -P 87 0C 45 16,-3.1 16,-2.8 -2,-0.4 2,-0.2 -0.941 11.1-162.8-122.5 109.0 -4.7 43.6 7.1 72 90 A T E -P 86 0C 50 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.563 42.5 -86.5 -82.7 151.3 -2.5 41.1 8.9 73 91 A H > - 0 0 18 12,-2.2 3,-2.1 10,-0.3 -1,-0.1 -0.375 36.7-125.4 -56.2 134.6 -1.6 41.6 12.6 74 92 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.783 109.1 44.3 -55.1 -28.1 1.5 43.9 12.8 75 93 A N T 3 S+ 0 0 104 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.175 77.3 140.5-105.6 15.3 3.3 41.2 15.0 76 94 A F < - 0 0 58 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.404 37.8-155.7 -55.9 131.8 2.3 38.1 13.1 77 95 A N > - 0 0 61 5,-2.2 4,-2.3 1,-0.1 5,-0.4 -0.957 7.2-161.3-116.1 115.2 5.3 35.7 13.0 78 96 A G T 4 S+ 0 0 42 -2,-0.6 164,-0.1 1,-0.2 -1,-0.1 0.708 88.8 50.5 -66.3 -23.0 5.1 33.3 10.1 79 97 A N T 4 S+ 0 0 137 1,-0.1 -1,-0.2 163,-0.1 164,-0.1 0.909 125.0 23.4 -83.6 -45.4 7.6 30.9 11.7 80 98 A T T 4 S- 0 0 60 2,-0.1 -2,-0.2 162,-0.1 -1,-0.1 0.590 94.8-132.6 -97.0 -12.4 5.9 30.5 15.1 81 99 A L >< + 0 0 2 -4,-2.3 3,-0.7 1,-0.2 -3,-0.2 0.649 48.8 157.8 63.6 20.6 2.4 31.5 14.0 82 100 A D T 3 + 0 0 37 -5,-0.4 -5,-2.2 1,-0.2 -1,-0.2 -0.494 65.5 17.8 -70.9 144.4 2.2 33.9 17.0 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-1.8 1,-0.2 -10,-0.3 0.887 80.7 177.1 57.8 46.9 -0.5 36.6 16.5 84 102 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.516 31.0 115.0 -83.3 76.6 -2.1 34.6 13.7 85 103 A I - 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