==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JAN-01 1GI4 . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,K.ELROD,C.LUONG,M.RICE,R.L.MACKMAN,P.A.SPRENGELER, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9054.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 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 . 16 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 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 4 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 126.6 52.6 -3.5 25.4 2 17 A V B +A 171 0A 9 169,-2.8 169,-1.9 1,-0.2 123,-0.1 -0.890 360.0 6.1-105.8 132.1 52.5 -7.2 24.5 3 18 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.686 101.6 122.7 69.8 24.7 54.7 -8.4 21.6 4 19 A G - 0 0 31 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.180 55.0-120.1-101.1-167.9 56.4 -5.0 21.2 5 20 A Y E -B 137 0B 92 132,-2.3 132,-2.9 -2,-0.1 2,-0.5 -0.863 35.1 -84.1-132.4 166.2 60.1 -4.0 21.3 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.621 36.4-148.7 -73.2 122.0 62.2 -1.7 23.5 7 22 A a - 0 0 19 128,-1.7 -1,-0.2 -2,-0.5 129,-0.1 0.880 36.6-113.0 -57.8 -45.8 61.8 1.7 22.0 8 23 A G > - 0 0 27 127,-0.5 3,-1.6 -3,-0.1 4,-0.3 -0.027 50.1 -54.0 116.2 142.9 65.3 3.0 22.9 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.263 117.7 -13.7 -54.5 121.2 65.8 5.8 25.5 10 25 A N T 3 S+ 0 0 37 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.664 89.7 127.8 60.4 27.1 64.0 8.9 24.7 11 26 A T S < S+ 0 0 82 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.562 76.4 49.6 -85.0 -7.4 63.0 8.0 21.1 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 1,-0.1 -1,-0.3 -0.655 73.2 173.4-126.4 71.6 59.4 8.8 22.0 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.590 71.0 57.8 -65.4 -13.0 59.9 12.2 23.6 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.1 88,-0.1 2,-0.3 0.462 80.8 108.4 -94.9 -3.0 56.2 13.1 23.9 15 30 A Q E < -J 28 0C 5 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.569 48.3-174.6 -77.5 133.8 55.5 10.0 26.0 16 31 A V E -J 27 0C 0 11,-2.2 11,-1.0 -2,-0.3 2,-0.4 -0.875 19.7-137.9-126.1 160.0 54.8 10.7 29.7 17 32 A S E -JK 26 49C 0 32,-2.2 32,-3.0 -2,-0.3 2,-0.6 -0.962 14.0-143.8-115.9 132.4 54.2 8.4 32.7 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.4 -2,-0.4 7,-1.1 -0.896 28.1-169.9-100.2 124.5 51.4 9.3 35.2 19 34 A N E +JK 23 47C 16 28,-3.0 28,-2.0 -2,-0.6 4,-0.2 -0.960 34.9 167.9-124.5 136.2 52.6 8.4 38.7 20 37 A S S S- 0 0 37 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.388 97.4 -46.7-135.6 48.5 51.0 8.2 42.2 21 38 A G S S+ 0 0 73 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.370 140.4 31.4 100.2 -3.5 53.9 6.3 43.9 22 39 A Y S S- 0 0 129 -4,-0.0 -2,-2.1 0, 0.0 2,-0.4 -0.931 101.5 -85.8-170.3 162.1 54.0 3.9 40.9 23 40 A H E +J 19 0C 25 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.663 49.0 160.2 -79.6 127.5 53.3 4.2 37.1 24 41 A F E + 0 0 21 -6,-2.4 2,-0.3 -2,-0.4 151,-0.2 0.577 59.7 3.7-125.1 -17.7 49.6 3.6 36.5 25 42 A b E -J 18 0C 7 -7,-1.1 -7,-3.0 151,-0.1 -1,-0.4 -0.988 60.3-125.7-161.5 165.9 49.0 5.2 33.0 26 43 A G E +J 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.408 24.8 175.9-106.0-178.0 50.6 6.9 30.1 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.2 -2,-0.2 2,-0.4 -0.959 25.8-113.0-174.5 173.3 49.9 10.2 28.3 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.4 -2,-0.3 2,-0.6 -0.983 19.4-131.8-127.1 134.4 51.1 12.5 25.6 29 46 A L E + L 0 35C 0 -15,-2.1 74,-2.1 -2,-0.4 6,-0.2 -0.717 26.7 174.4 -82.0 121.1 52.6 16.0 26.0 30 47 A I E - 0 0 19 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.605 69.0 -9.8-106.6 -9.9 50.8 18.2 23.5 31 48 A N E > S- L 0 34C 49 3,-1.1 3,-0.6 70,-0.1 -1,-0.3 -0.916 92.5 -75.9-165.8 179.1 52.5 21.6 24.6 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-2.8 1,-0.2 60,-0.1 0.655 127.0 28.8 -68.9 -11.1 54.7 22.6 27.5 33 50 A Q T 3 S+ 0 0 57 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.409 110.0 69.4-126.3 4.0 51.9 22.7 30.1 34 51 A W E < -LM 31 89C 11 -3,-0.6 -4,-2.4 55,-0.2 -3,-1.1 -0.985 47.4-174.3-134.0 142.0 49.3 20.1 28.9 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.9 -2,-0.4 2,-0.4 -0.939 15.5-146.1-124.3 143.5 49.1 16.4 28.6 36 53 A V E +LM 28 87C 0 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.2 -0.912 33.8 147.4-111.6 137.2 46.3 14.3 27.0 37 54 A S E - M 0 86C 0 49,-2.9 49,-2.4 -2,-0.4 2,-0.3 -0.723 49.0 -67.3-146.7-164.6 45.5 10.9 28.6 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.742 29.9-131.4-101.0 146.6 42.4 8.7 29.1 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.821 107.2 64.1 -64.3 -31.2 39.5 9.6 31.4 40 57 A H G 3 S+ 0 0 71 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.521 93.0 64.9 -74.1 1.7 39.7 6.1 32.9 41 58 A b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.349 77.9 131.0 -98.3 1.7 43.2 7.1 34.2 42 59 A Y < + 0 0 125 -3,-1.8 2,-0.3 -4,-0.1 -3,-0.0 -0.338 18.5 127.9 -65.4 140.7 41.7 9.8 36.4 43 60 A K - 0 0 55 -2,-0.0 3,-0.2 3,-0.0 2,-0.2 -0.918 54.6-100.7-172.6 166.3 42.7 10.0 40.1 44 61 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.578 95.5 47.8 -95.2 164.4 43.9 12.8 42.4 45 62 A G S S+ 0 0 65 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.921 72.4 166.5 74.4 44.6 47.6 13.0 43.3 46 63 A I - 0 0 10 -3,-0.2 21,-2.2 21,-0.1 2,-0.5 -0.782 20.7-170.0 -99.5 135.7 49.1 12.7 39.9 47 64 A Q E -KN 19 66C 51 -28,-2.0 -28,-3.0 -2,-0.4 2,-0.5 -0.977 18.2-141.8-118.4 130.5 52.7 13.5 39.2 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.7 -2,-0.5 2,-0.6 -0.829 12.0-157.2 -97.1 130.8 53.6 13.6 35.5 49 65AA R E -KN 17 64C 49 -32,-3.0 -32,-2.2 -2,-0.5 3,-0.3 -0.945 13.2-177.7-117.6 113.9 57.0 12.2 34.7 50 66 A L E + N 0 63C 1 13,-2.7 13,-1.5 -2,-0.6 -34,-0.1 -0.602 60.4 32.7-102.9 161.5 58.6 13.3 31.4 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.690 84.6 151.7 62.3 25.0 61.9 12.3 29.8 52 70 A E + 0 0 11 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.512 24.0 150.4 -88.5 152.1 61.6 8.8 31.1 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.215 82.8 33.5-137.3 -79.9 63.0 5.6 29.8 54 72 A N S > S- 0 0 23 80,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.722 72.2-163.2 -81.7 111.9 63.6 3.4 32.9 55 73 A I T 3 S+ 0 0 26 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.544 86.2 52.5 -73.5 -5.7 60.7 4.4 35.3 56 74 A N T 3 S+ 0 0 116 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.444 106.5 55.4-106.6 -5.4 62.5 2.9 38.3 57 75 A V S < S- 0 0 73 -3,-0.9 2,-0.9 76,-0.2 -4,-0.3 -0.997 76.1-133.5-129.8 133.4 65.9 4.6 37.8 58 76 A V + 0 0 113 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.782 37.0 164.5 -85.8 112.4 66.6 8.3 37.6 59 77 A E - 0 0 106 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.516 55.1 -90.0-105.1 -13.2 69.0 8.2 34.6 60 78 A G S S+ 0 0 32 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.144 102.6 68.0 111.6 154.3 68.8 11.9 33.8 61 79 A N + 0 0 62 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.174 69.5 130.0 88.7 -9.7 66.4 13.8 31.5 62 80 A E - 0 0 32 -11,-0.1 2,-0.4 -13,-0.0 -1,-0.3 -0.457 37.4-170.8 -76.2 149.5 63.5 13.3 33.7 63 81 A Q E -N 50 0C 33 -13,-1.5 -13,-2.7 -2,-0.1 2,-0.6 -0.987 6.9-160.4-137.0 123.3 61.3 16.2 34.8 64 82 A F E +N 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.954 18.8 170.9-110.1 118.8 58.7 15.3 37.5 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-3.3 -2,-0.6 2,-0.1 -0.993 29.7-124.4-131.5 137.0 55.9 17.9 37.6 66 84 A S E -N 47 0C 52 -2,-0.4 25,-2.9 -19,-0.2 2,-0.3 -0.472 28.2-113.0 -79.3 153.2 52.6 17.7 39.5 67 85 A A E -O 90 0C 23 -21,-2.2 23,-0.3 23,-0.2 -21,-0.1 -0.692 20.7-163.8 -81.1 135.4 49.3 18.0 37.7 68 86 A S E S- 0 0 81 21,-3.1 2,-0.3 1,-0.4 -1,-0.2 0.851 74.9 -4.5 -88.7 -43.3 47.6 21.3 38.7 69 87 A K E -O 89 0C 85 20,-1.1 20,-2.7 2,-0.0 2,-0.4 -0.995 57.3-150.0-149.3 153.2 44.2 20.0 37.3 70 88 A S E -O 88 0C 32 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.985 13.0-159.8-121.9 132.7 42.8 17.0 35.4 71 89 A I E -O 87 0C 33 16,-3.2 16,-2.1 -2,-0.4 2,-0.3 -0.923 2.9-162.2-121.1 102.6 39.8 17.6 33.1 72 90 A V E -O 86 0C 47 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.633 40.5 -94.8 -81.5 140.2 37.8 14.5 32.3 73 91 A H > - 0 0 21 12,-2.1 3,-2.0 10,-0.3 -1,-0.1 -0.316 33.8-128.1 -54.7 130.1 35.6 14.9 29.2 74 92 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.775 107.0 48.8 -55.4 -28.7 32.1 15.9 30.6 75 93 A S T 3 S+ 0 0 75 2,-0.1 2,-0.2 8,-0.1 -2,-0.1 0.107 77.5 138.4-100.4 21.6 30.4 13.2 28.5 76 94 A Y < - 0 0 57 -3,-2.0 2,-0.5 9,-0.1 7,-0.2 -0.504 37.8-159.9 -68.1 136.3 32.8 10.4 29.6 77 95 A N B >> -P 82 0D 65 5,-1.7 4,-2.6 -2,-0.2 5,-0.6 -0.977 7.1-161.6-120.2 109.4 30.8 7.3 30.2 78 96 A S T 45S+ 0 0 75 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.613 89.5 55.5 -70.1 -11.3 32.7 4.8 32.4 79 97 A N T 45S+ 0 0 144 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.865 123.9 20.6 -89.7 -37.9 30.5 2.0 31.4 80 98 A T T 45S- 0 0 67 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.614 94.2-134.4-100.6 -15.9 31.0 2.3 27.5 81 99 A L T ><5 + 0 0 35 -4,-2.6 3,-0.8 1,-0.3 2,-0.2 0.672 47.6 159.4 67.2 25.2 34.2 4.3 27.7 82 100 A N B 3 < +P 77 0D 34 -5,-0.6 -5,-1.7 1,-0.3 -1,-0.3 -0.552 65.6 18.7 -74.7 142.8 32.8 6.6 25.1 83 101 A N T 3 S+ 0 0 21 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.903 80.1 175.3 61.9 46.1 34.7 10.0 25.2 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.483 32.2 115.3 -84.5 75.9 37.6 8.4 27.1 85 103 A I - 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