==== 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) 27-SEP-82 3PTB . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR W.BODE,P.SCHWAGER,J.WALTER . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9239.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 61.0 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 . 69 30.9 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 . 15 6.7 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 . 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 . 3 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 0.000 360.0 360.0 360.0 125.0 -8.1 8.7 19.1 2 17 A V B +A 171 0A 12 169,-3.2 169,-2.0 1,-0.2 123,-0.1 -0.864 360.0 6.3-100.8 134.8 -10.3 9.4 16.1 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.789 103.4 115.7 74.6 23.7 -12.0 6.6 14.2 4 19 A G - 0 0 34 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.191 58.5-110.6-108.6-154.5 -10.8 3.9 16.7 5 20 A Y E -B 137 0B 96 132,-2.9 132,-3.3 -2,-0.1 2,-0.5 -0.872 34.9 -88.0-140.9 162.0 -12.6 1.5 19.1 6 21 A T E -B 136 0B 77 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.665 35.5-149.1 -74.8 115.5 -12.9 1.0 22.8 7 22 A a - 0 0 16 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.831 34.7-115.1 -58.6 -40.4 -10.0 -1.1 23.7 8 23 A G > - 0 0 26 127,-0.5 3,-1.9 2,-0.0 4,-0.3 0.069 48.1 -54.7 102.9 138.0 -11.7 -3.0 26.7 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.279 118.2 -11.9 -56.4 125.7 -10.6 -2.6 30.3 10 25 A N T 3 S+ 0 0 35 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.567 91.0 127.6 57.3 25.8 -6.9 -3.4 31.0 11 26 A T S < S+ 0 0 82 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.620 75.8 47.0 -78.3 -7.7 -6.5 -4.9 27.5 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.816 75.2 176.9-125.5 70.3 -3.5 -2.5 27.1 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.609 72.8 55.8 -69.0 -12.0 -1.7 -3.1 30.4 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.413 80.2 115.4 -92.5 -6.0 1.4 -0.9 29.8 15 30 A Q E < -J 28 0C 7 -3,-2.0 36,-0.5 13,-0.2 37,-0.4 -0.569 46.7-172.0 -67.5 131.9 -0.8 2.2 29.1 16 31 A V E -J 27 0C 0 11,-2.7 11,-1.1 -2,-0.4 2,-0.5 -0.864 17.4-144.6-115.5 158.1 -0.4 5.0 31.6 17 32 A S E -JK 26 49C 1 32,-2.4 32,-3.3 -2,-0.3 2,-0.6 -0.964 14.0-142.1-113.1 134.3 -2.2 8.2 32.2 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.6 -2,-0.5 7,-1.0 -0.861 24.8-167.4 -92.4 123.2 -0.2 11.2 33.4 19 34 A N E +JK 23 47C 22 28,-2.8 28,-3.1 -2,-0.6 4,-0.2 -0.949 31.0 165.5-119.1 129.0 -2.2 13.2 35.9 20 37 A S S S- 0 0 32 2,-2.5 26,-0.1 -2,-0.4 3,-0.1 -0.355 96.5 -49.0-125.4 40.8 -1.7 16.6 37.3 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.193 140.1 31.5 106.8 -13.1 -5.2 17.1 38.8 22 39 A Y S S- 0 0 126 -4,-0.0 -2,-2.5 0, 0.0 2,-0.3 -0.936 101.1 -85.1-165.1 155.3 -6.5 15.9 35.4 23 40 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.570 50.8 157.4 -66.2 128.8 -5.4 13.6 32.6 24 41 A F E + 0 0 33 -6,-2.6 2,-0.3 1,-0.5 151,-0.2 0.504 57.3 1.7-127.9 -18.2 -3.1 15.5 30.3 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.5 -0.956 62.3-120.2-162.5 159.1 -0.9 12.9 28.4 26 43 A G E +J 17 0C 0 151,-2.3 12,-0.4 -2,-0.3 2,-0.3 -0.287 27.9 176.5 -91.3-176.3 -0.4 9.2 28.0 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.7 10,-0.1 2,-0.4 -0.945 23.9-114.5-174.9 172.6 2.8 7.2 28.6 28 45 A S E -JL 15 36C 0 8,-2.4 8,-2.9 -2,-0.3 2,-0.5 -0.999 18.7-128.1-133.2 136.5 4.1 3.6 28.6 29 46 A L E + L 0 35C 1 -15,-2.4 74,-2.8 -2,-0.4 6,-0.2 -0.668 28.2 172.1 -82.7 118.3 5.4 1.4 31.4 30 47 A I E - 0 0 19 4,-2.4 2,-0.3 -2,-0.5 75,-0.2 0.581 67.0 -13.1-111.2 -8.4 8.8 0.0 30.5 31 48 A N E > S- L 0 34C 48 3,-1.4 3,-0.7 70,-0.1 -1,-0.4 -0.903 88.9 -73.7-170.9-174.0 9.6 -1.6 33.8 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.652 128.2 24.4 -66.0 -15.4 8.4 -1.5 37.3 33 50 A Q T 3 S+ 0 0 60 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.378 110.0 73.7-127.6 1.3 9.8 1.9 38.1 34 51 A W E < -LM 31 89C 6 -3,-0.7 -4,-2.4 55,-0.2 -3,-1.4 -0.988 47.8-170.5-132.0 134.3 10.1 3.8 34.7 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.9 -2,-0.4 2,-0.4 -0.953 12.8-148.2-118.7 138.7 7.6 5.4 32.3 36 53 A V E +LM 28 87C 0 -8,-2.9 -8,-2.4 -2,-0.4 2,-0.2 -0.885 32.5 148.1-107.9 129.4 8.4 6.7 28.8 37 54 A S E - M 0 86C 0 49,-2.9 49,-2.3 -2,-0.4 2,-0.4 -0.795 50.2 -67.6-137.0-168.5 6.4 9.7 27.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.761 31.5-135.8 -91.6 130.3 6.8 12.7 25.1 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-2.3 1,-0.2 -1,-0.1 0.848 106.5 66.1 -54.0 -34.3 9.1 15.5 26.2 40 57 A H G 3 S+ 0 0 68 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.684 93.0 61.5 -63.8 -11.2 6.3 17.9 25.1 41 58 A b G < S+ 0 0 5 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.345 76.3 137.1 -85.4 -4.8 4.2 16.5 28.0 42 59 A Y < + 0 0 134 -3,-2.3 2,-0.3 -5,-0.0 -3,-0.0 -0.286 19.7 148.5 -56.6 134.6 6.8 17.7 30.6 43 60 A K - 0 0 65 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.939 45.6-111.4-153.6 156.0 5.2 19.3 33.7 44 61 A S S S+ 0 0 105 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.575 96.4 35.3 -80.5 157.7 6.2 19.5 37.5 45 62 A G S S+ 0 0 62 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.940 77.1 174.9 71.1 40.5 4.0 17.6 39.9 46 63 A I - 0 0 9 -3,-0.3 21,-2.6 -26,-0.1 2,-0.5 -0.740 18.1-163.9 -83.9 133.5 3.1 14.5 37.8 47 64 A Q E -KN 19 66C 51 -28,-3.1 -28,-2.8 -2,-0.5 2,-0.5 -0.958 16.0-141.7-107.2 125.9 1.2 11.6 39.2 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.9 -2,-0.5 2,-0.6 -0.758 11.6-157.5 -88.1 132.8 1.4 8.4 37.2 49 66 A R E -KN 17 64C 54 -32,-3.3 -32,-2.4 -2,-0.5 3,-0.3 -0.927 13.0-177.2-113.5 111.4 -1.9 6.4 36.9 50 67 A L E + N 0 63C 2 13,-3.1 13,-1.8 -2,-0.6 -34,-0.1 -0.703 61.7 29.4 -96.2 160.9 -1.5 2.7 36.1 51 69 A G S S+ 0 0 7 -36,-0.5 10,-0.3 -38,-0.3 2,-0.3 0.757 84.0 156.6 67.3 21.9 -4.3 0.0 35.5 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.632 20.9 149.5 -85.3 144.5 -6.8 2.7 34.2 53 71 A D S S+ 0 0 16 1,-0.4 2,-0.6 -2,-0.3 -1,-0.1 0.337 81.4 30.6-122.5 -73.3 -9.8 2.1 32.0 54 72 A N S > S- 0 0 29 1,-0.2 3,-1.0 80,-0.2 -1,-0.4 -0.610 72.8-161.4 -83.0 111.5 -12.3 4.8 33.0 55 73 A I T 3 S+ 0 0 30 78,-2.7 -1,-0.2 -2,-0.6 79,-0.1 0.577 87.6 52.0 -74.3 -3.1 -10.1 7.7 34.1 56 74 A N T 3 S+ 0 0 119 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.406 105.5 57.1-107.3 -4.1 -13.1 9.2 36.0 57 75 A V S < S- 0 0 78 -3,-1.0 2,-0.6 76,-0.2 -4,-0.3 -0.993 77.5-127.4-132.4 133.4 -14.2 6.2 38.1 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.768 35.1 170.0 -81.1 113.6 -12.2 4.0 40.5 59 77 A E - 0 0 97 -2,-0.6 -1,-0.2 -5,-0.1 -7,-0.0 0.580 51.4 -99.1-111.9 -4.0 -12.8 0.6 39.2 60 78 A G S S+ 0 0 54 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.308 102.9 76.6 119.0 -20.4 -10.4 -1.5 41.2 61 79 A N + 0 0 51 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.288 66.5 121.3-103.3 3.8 -7.2 -2.1 39.2 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.450 38.4-170.7 -67.8 153.0 -5.6 1.3 39.6 63 81 A Q E -N 50 0C 33 -13,-1.8 -13,-3.1 -2,-0.1 2,-0.6 -0.991 8.1-164.8-134.2 118.4 -2.1 2.2 41.0 64 82 A F E +N 49 0C 75 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.978 16.8 169.9-107.5 111.6 -1.5 5.9 41.5 65 83 A I E -N 48 0C 21 -17,-2.9 -17,-3.1 -2,-0.6 2,-0.1 -0.999 28.1-127.6-127.5 129.6 2.2 6.6 42.0 66 84 A S E -N 47 0C 44 -2,-0.4 25,-2.9 -19,-0.3 26,-0.3 -0.440 28.9-105.9 -74.7 154.7 3.9 10.0 42.0 67 85 A A E -O 90 0C 25 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.612 23.8-170.0 -78.5 134.2 7.0 10.8 39.9 68 86 A S E S+ 0 0 75 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.698 75.3 3.4 -79.9 -43.5 10.4 11.0 41.7 69 87 A K E -O 89 0C 61 20,-1.3 20,-3.0 2,-0.0 2,-0.4 -0.994 57.7-155.0-153.1 142.9 12.3 12.4 38.7 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.986 10.6-167.2-121.1 131.2 11.6 13.5 35.1 71 89 A I E -O 87 0C 36 16,-3.5 16,-2.4 -2,-0.4 2,-0.3 -0.907 4.2-160.4-122.5 110.0 14.3 13.4 32.5 72 90 A V E -O 86 0C 47 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.639 42.2 -88.1 -83.8 137.3 13.7 15.2 29.2 73 91 A H > - 0 0 25 12,-2.2 3,-2.0 10,-0.3 -1,-0.1 -0.255 35.2-123.5 -42.8 128.4 16.0 14.1 26.2 74 92 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.726 109.7 41.7 -48.6 -28.4 19.2 16.2 26.3 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.144 76.9 143.7-111.3 22.5 18.4 17.3 22.7 76 94 A Y < - 0 0 57 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.418 31.8-162.1 -68.6 130.9 14.8 17.9 22.8 77 95 A N B >> -P 82 0D 63 5,-2.2 4,-2.5 -2,-0.2 5,-0.6 -0.961 6.3-164.4-114.8 106.1 13.8 20.9 20.5 78 96 A S T 45S+ 0 0 77 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.670 86.7 54.3 -68.3 -16.6 10.4 22.2 21.4 79 97 A N T 45S+ 0 0 147 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.926 123.1 24.4 -82.7 -38.7 10.0 24.1 18.2 80 98 A T T 45S- 0 0 73 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.572 96.2-132.3 -93.5 -16.3 10.7 21.2 15.8 81 99 A L T ><5 + 0 0 34 -4,-2.5 3,-0.8 1,-0.3 -3,-0.2 0.624 49.9 158.6 65.2 16.7 9.6 18.5 18.2 82 100 A N B 3 < +P 77 0D 35 -5,-0.6 -5,-2.2 1,-0.2 -1,-0.3 -0.522 65.7 15.7 -66.0 137.4 12.8 16.7 17.3 83 101 A N T 3 S- 0 0 18 -7,-0.2 2,-1.9 1,-0.2 -10,-0.3 0.902 81.0-179.6 66.1 39.7 13.8 14.1 20.1 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.540 36.1 108.8 -78.3 75.0 10.2 14.3 21.6 85 103 A I + 0 0 0 -2,-1.9 -12,-2.2 -47,-0.3 2,-0.3 -0.991 38.9 178.8-151.9 142.8 10.8 11.8 24.4 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.9 -2,-0.3 2,-0.4 -0.988 19.8-134.8-144.7 156.1 11.2 11.8 28.2 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-3.5 -2,-0.3 2,-0.5 -0.852 14.5-165.6-108.3 133.3 11.7 9.4 31.1 88 106 A I E -MO 35 70C 0 -53,-2.9 -53,-2.7 -2,-0.4 2,-0.5 -0.987 8.0-152.5-119.7 126.0 9.7 9.5 34.3 89 107 A K E -MO 34 69C 35 -20,-3.0 -21,-3.1 -2,-0.5 -20,-1.3 -0.842 17.9-130.2 -97.8 132.3 10.9 7.5 37.4 90 108 A L E - 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