==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE PROTEINASE) 26-OCT-81 3PTN . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.WALTER,W.STEIGEMANN,T.P.SINGH,H.BARTUNIK,W.BODE,R.HUBER . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9389.0 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 . 16 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 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 . 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 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 . 3 1 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 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 1 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 126.2 52.1 14.5 49.1 2 17 A V B +A 171 0A 11 169,-2.8 169,-2.1 1,-0.2 123,-0.1 -0.905 360.0 7.8-102.5 129.4 54.3 14.5 52.2 3 18 A G S S+ 0 0 52 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.669 102.8 117.8 80.7 18.7 55.9 11.2 53.3 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.113 57.4-111.9 -99.9-161.4 54.8 9.3 50.3 5 20 A Y E -B 137 0B 98 132,-2.5 132,-3.0 -3,-0.1 2,-0.5 -0.893 33.8 -88.4-133.4 164.6 56.5 7.5 47.4 6 21 A T E -B 136 0B 85 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.644 37.9-151.5 -75.8 110.8 57.1 7.9 43.7 7 22 A a - 0 0 12 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.768 34.5-117.3 -53.6 -39.7 54.1 6.0 42.3 8 23 A G > - 0 0 27 127,-0.5 3,-1.8 2,-0.1 4,-0.3 0.165 45.9 -50.5 98.2 138.8 55.8 5.0 39.1 9 24 A A T 3 S- 0 0 61 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.196 117.6 -14.2 -49.5 125.6 54.8 6.0 35.6 10 25 A N T 3 S+ 0 0 34 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.601 91.1 128.2 52.0 27.8 51.1 5.6 34.6 11 26 A T S < S+ 0 0 92 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.664 75.8 47.3 -79.0 -16.9 50.5 3.3 37.7 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-1.4 1,-0.1 -1,-0.2 -0.790 72.0 173.1-123.1 72.7 47.5 5.6 38.6 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.569 72.9 57.7 -67.0 -9.6 45.8 5.8 35.2 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.3 88,-0.1 2,-0.3 0.517 79.6 110.8 -95.6 -10.4 42.7 7.7 36.5 15 30 A Q E < -J 28 0C 4 -3,-1.4 36,-0.5 13,-0.2 37,-0.4 -0.529 50.3-167.0 -72.4 127.0 44.7 10.6 38.0 16 31 A V E -JK 27 50C 0 11,-2.3 11,-1.3 -2,-0.3 2,-0.6 -0.919 15.9-141.5-114.7 145.5 44.3 13.9 36.1 17 32 A S E -JK 26 49C 1 32,-2.9 32,-2.6 -2,-0.4 2,-0.5 -0.910 12.7-147.5-102.3 126.6 46.1 17.2 36.2 18 33 A L E -JK 25 48C 0 7,-3.3 6,-2.4 -2,-0.6 7,-1.1 -0.801 23.5-170.5 -90.8 123.6 44.1 20.4 36.0 19 34 A N E +JK 23 47C 20 28,-2.9 28,-2.4 -2,-0.5 4,-0.2 -0.978 30.8 169.5-122.7 129.2 46.1 23.0 34.1 20 37 A S S S- 0 0 28 2,-2.5 3,-0.1 -2,-0.4 26,-0.1 -0.357 96.5 -49.4-125.0 46.1 45.5 26.8 33.6 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 24,-0.0 -2,-0.1 0.238 140.1 31.7 100.9 -9.1 48.9 27.5 32.1 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.5 0, 0.0 2,-0.4 -0.933 101.8 -82.4-162.2 160.7 50.3 25.6 35.1 23 40 A H E +J 19 0C 39 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.561 52.0 153.4 -70.3 128.0 49.3 22.7 37.4 24 41 A F E + 0 0 35 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.608 58.4 8.1-126.9 -26.4 46.9 23.8 40.1 25 42 A b E -J 18 0C 7 -7,-1.1 -7,-3.3 151,-0.1 -1,-0.4 -0.991 60.6-123.0-150.7 162.9 44.8 20.8 41.1 26 43 A G E +J 17 0C 2 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.459 27.8 177.7 -96.0 175.9 44.2 17.1 40.7 27 44 A G E -J 16 0C 0 -11,-1.3 -11,-2.3 -2,-0.2 2,-0.4 -0.943 24.1-115.6-165.6 176.7 41.2 15.2 39.5 28 45 A S E -JL 15 36C 0 8,-2.0 8,-2.8 -2,-0.3 2,-0.5 -0.993 18.9-133.8-130.0 127.4 39.7 11.8 38.7 29 46 A L E + L 0 35C 0 -15,-2.3 74,-2.4 -2,-0.4 6,-0.2 -0.634 25.9 173.2 -76.6 116.6 38.5 10.4 35.3 30 47 A I E - 0 0 14 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.709 68.0 -12.2-103.3 -18.8 35.1 8.8 35.9 31 48 A N E > S- L 0 34C 55 3,-1.5 3,-0.8 70,-0.1 -1,-0.4 -0.918 87.1 -79.0-166.0 173.8 34.3 8.1 32.2 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.603 129.2 31.2 -57.3 -13.1 35.6 9.1 28.8 33 50 A Q T 3 S+ 0 0 83 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.486 110.7 67.4-117.4 -16.2 33.9 12.5 29.0 34 51 A W E < -LM 31 89C 6 -3,-0.8 -4,-2.7 55,-0.2 -3,-1.5 -0.973 47.5-173.6-125.0 139.3 33.8 13.4 32.8 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.8 -2,-0.4 2,-0.5 -0.931 13.7-148.4-119.8 139.3 36.2 14.3 35.5 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.0 -2,-0.4 2,-0.2 -0.940 31.3 143.9-108.5 132.6 35.5 14.8 39.2 37 54 A S E - M 0 86C 0 49,-2.3 49,-2.3 -2,-0.5 2,-0.3 -0.677 50.8 -64.4-139.5-163.1 37.5 17.3 41.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.2 47,-0.3 47,-0.3 -0.713 32.5-132.1 -94.1 143.5 37.0 19.7 44.3 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.805 106.7 63.8 -63.4 -30.7 34.7 22.7 44.0 40 57 A H G 3 S+ 0 0 69 1,-0.3 -1,-0.3 41,-0.1 152,-0.0 0.697 91.5 67.6 -71.2 -8.1 37.4 24.9 45.5 41 58 A b G < S+ 0 0 3 -3,-1.2 -1,-0.3 -15,-0.1 2,-0.3 0.288 74.2 135.4 -86.9 4.9 39.5 24.1 42.5 42 59 A Y < + 0 0 136 -3,-1.8 2,-0.3 -5,-0.0 -3,-0.1 -0.452 19.6 143.3 -61.8 129.3 37.0 26.1 40.3 43 60 A K - 0 0 66 -2,-0.3 3,-0.4 0, 0.0 2,-0.3 -0.953 47.6-110.8-145.4 167.4 38.6 28.4 37.7 44 61 A S S S+ 0 0 101 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.732 95.0 39.9 -93.7 151.3 37.8 29.5 34.2 45 62 A G S S+ 0 0 59 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.778 76.3 175.6 86.2 31.9 40.1 28.3 31.4 46 63 A I - 0 0 11 -3,-0.4 21,-2.4 -26,-0.1 2,-0.5 -0.529 16.8-169.3 -75.2 132.4 40.7 24.7 32.5 47 64 A Q E -KN 19 66C 51 -28,-2.4 -28,-2.9 -2,-0.3 2,-0.5 -0.979 16.5-141.5-115.3 130.6 42.6 22.2 30.5 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.9 -2,-0.5 2,-0.6 -0.801 12.0-159.5 -93.6 124.3 42.5 18.6 31.6 49 66 A R E -KN 17 64C 51 -32,-2.6 -32,-2.9 -2,-0.5 3,-0.3 -0.966 12.6-174.5-112.7 111.7 45.8 16.6 31.3 50 67 A L E +KN 16 63C 0 13,-2.9 13,-2.1 -2,-0.6 -34,-0.1 -0.736 59.0 26.6-105.4 153.9 45.5 12.8 31.2 51 69 A G S S+ 0 0 6 -36,-0.5 2,-0.3 48,-0.3 -1,-0.2 0.764 85.0 155.1 69.0 26.3 48.2 10.1 31.2 52 70 A E + 0 0 9 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.648 24.8 151.7 -82.0 153.7 50.7 12.2 33.0 53 71 A D S S+ 0 0 18 1,-0.3 2,-0.9 -2,-0.3 -1,-0.2 0.440 80.5 34.5-131.8 -65.6 53.7 11.4 35.1 54 72 A N > - 0 0 28 80,-0.2 3,-1.1 1,-0.1 -1,-0.3 -0.756 68.0-166.2 -89.4 107.0 56.2 14.2 34.7 55 73 A I T 3 S+ 0 0 33 78,-2.3 -1,-0.1 -2,-0.9 79,-0.1 0.476 84.5 56.8 -74.4 0.3 54.1 17.3 34.3 56 74 A N T 3 S+ 0 0 118 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.508 104.1 52.7-111.8 -2.5 57.1 19.2 33.0 57 75 A V S < S- 0 0 72 -3,-1.1 2,-0.8 76,-0.2 -4,-0.2 -0.986 78.2-124.9-133.5 140.8 58.1 17.0 30.1 58 76 A V + 0 0 118 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.766 36.4 171.2 -79.9 101.2 56.1 15.7 27.1 59 77 A E - 0 0 93 -2,-0.8 2,-0.2 -5,-0.2 -1,-0.1 0.334 47.4-105.6-103.3 4.1 56.7 12.0 27.5 60 78 A G S S+ 0 0 60 2,-0.0 -2,-0.1 1,-0.0 -9,-0.0 -0.322 101.0 78.1 110.8 -60.0 54.3 10.5 24.9 61 79 A N S S+ 0 0 56 -2,-0.2 2,-0.3 -10,-0.2 38,-0.1 0.306 71.0 119.9 -70.9 2.3 51.3 9.0 26.7 62 80 A E - 0 0 32 -13,-0.0 2,-0.5 2,-0.0 -11,-0.2 -0.567 43.0-166.2 -84.0 146.8 49.6 12.3 27.4 63 81 A Q E -N 50 0C 41 -13,-2.1 -13,-2.9 -2,-0.3 2,-0.7 -0.985 6.0-164.8-124.6 117.3 46.2 13.7 26.3 64 82 A F E +N 49 0C 82 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.923 18.3 168.5-104.6 107.9 45.5 17.4 26.7 65 83 A I E -N 48 0C 18 -17,-2.9 -17,-3.1 -2,-0.7 2,-0.1 -0.987 28.1-127.9-125.5 130.2 41.8 18.2 26.5 66 84 A S E -N 47 0C 42 -2,-0.4 25,-3.2 -19,-0.3 26,-0.3 -0.402 27.4-108.9 -71.7 152.0 39.9 21.4 27.3 67 85 A A E -O 90 0C 26 -21,-2.4 23,-0.3 23,-0.2 3,-0.1 -0.576 22.9-170.6 -77.2 136.0 36.9 21.6 29.5 68 86 A S E S+ 0 0 64 21,-3.2 2,-0.3 1,-0.4 22,-0.2 0.780 71.9 1.3 -95.1 -34.7 33.6 22.4 27.9 69 87 A K E -O 89 0C 72 20,-1.2 20,-2.7 2,-0.0 2,-0.4 -0.994 56.4-153.1-152.6 153.2 31.7 22.9 31.1 70 88 A S E -O 88 0C 42 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.975 7.4-168.7-126.3 137.7 32.1 23.0 34.9 71 89 A I E -O 87 0C 37 16,-2.6 16,-2.7 -2,-0.4 2,-0.2 -0.940 5.3-161.8-128.2 106.3 29.4 22.3 37.4 72 90 A V E -O 86 0C 48 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.616 42.4 -87.0 -82.4 142.1 30.0 23.0 41.1 73 91 A H > - 0 0 24 12,-2.1 3,-2.1 10,-0.3 -1,-0.1 -0.288 34.5-122.2 -50.2 131.1 27.7 21.3 43.6 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.743 110.1 40.9 -46.1 -32.4 24.5 23.2 44.2 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.156 78.2 145.3-114.1 25.5 25.2 23.4 48.0 76 94 A Y < - 0 0 58 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.330 31.1-162.4 -58.9 127.9 28.9 24.2 48.0 77 95 A N B >>> -P 82 0D 69 5,-2.2 4,-2.6 1,-0.1 3,-0.6 -0.926 7.3-166.0-117.6 102.0 29.9 26.5 50.9 78 96 A S T 345S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.730 87.2 56.9 -60.2 -23.1 33.3 28.1 50.2 79 97 A N T 345S+ 0 0 151 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 0.872 123.1 21.1 -77.3 -36.4 33.5 29.2 53.9 80 98 A T T <45S- 0 0 72 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.544 95.2-130.2-104.4 -14.2 33.1 25.7 55.4 81 99 A L T ><5 + 0 0 36 -4,-2.6 3,-0.8 1,-0.3 -3,-0.2 0.539 51.2 158.0 62.0 20.3 34.2 23.6 52.4 82 100 A N B 3 < +P 77 0D 36 -5,-0.6 -5,-2.2 1,-0.2 -1,-0.3 -0.454 65.6 16.9 -69.8 134.8 31.0 21.6 52.9 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-1.9 1,-0.2 -10,-0.3 0.894 79.6 179.9 64.7 46.9 30.0 19.8 49.6 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.533 33.7 114.8 -81.2 74.0 33.5 20.3 48.1 85 103 A I + 0 0 0 -2,-1.9 -12,-2.1 -47,-0.3 2,-0.3 -0.995 36.1 179.6-147.3 142.1 32.9 18.6 44.7 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.3 -2,-0.3 2,-0.4 -0.994 18.6-138.9-140.4 146.7 32.7 19.6 41.1 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-2.6 -2,-0.3 2,-0.5 -0.890 14.0-164.9-107.7 138.6 32.2 17.9 37.7 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.7 -2,-0.4 2,-0.5 -0.987 6.1-154.3-126.6 115.1 34.2 18.8 34.6 89 107 A K E -MO 34 69C 40 -20,-2.7 -21,-3.2 -2,-0.5 -20,-1.2 -0.833 18.0-129.4 -92.4 129.6 33.1 17.8 31.1 90 108 A L E - 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