==== 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 1GI1 . 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) . 9204.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.2 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 . 13 5.8 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,-0.3 0.000 360.0 360.0 360.0 128.7 35.6 20.6 18.9 2 17 A V B +A 171 0A 8 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.901 360.0 6.9-108.4 135.1 37.8 19.9 15.9 3 18 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.711 101.9 118.3 68.7 27.7 39.4 22.8 14.1 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.134 57.7-113.5-104.3-160.6 38.3 25.5 16.6 5 20 A Y E -B 137 0B 100 132,-2.4 132,-3.1 -3,-0.1 2,-0.5 -0.903 34.5 -88.0-135.7 164.9 40.0 27.9 18.8 6 21 A T E -B 136 0B 70 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.625 35.5-149.2 -75.8 120.9 40.4 28.4 22.6 7 22 A a - 0 0 17 128,-1.8 -1,-0.2 -2,-0.5 129,-0.1 0.912 34.3-116.1 -58.1 -48.0 37.5 30.6 23.6 8 23 A G > - 0 0 27 127,-0.5 3,-1.7 -3,-0.1 4,-0.2 -0.020 48.6 -52.5 113.2 141.5 39.2 32.4 26.5 9 24 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.217 117.8 -14.0 -53.4 125.0 38.1 32.1 30.1 10 25 A N T 3 S+ 0 0 26 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.667 89.4 126.1 53.2 33.7 34.5 32.8 30.7 11 26 A T S < S+ 0 0 84 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.500 76.4 50.6 -91.0 -1.8 33.8 34.4 27.3 12 27 A V S > S+ 0 0 7 -4,-0.2 3,-1.9 87,-0.1 -1,-0.2 -0.688 75.0 175.1-129.3 74.1 30.8 31.8 26.8 13 28 A P T 3 + 0 0 31 0, 0.0 88,-1.0 0, 0.0 38,-0.4 0.640 70.0 56.3 -66.6 -17.5 29.2 32.5 30.2 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.425 80.8 111.8 -92.8 -1.9 26.1 30.2 29.6 15 30 A Q E < -J 28 0C 7 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.557 46.1-175.6 -76.6 134.0 28.2 27.1 28.9 16 31 A V E -J 27 0C 0 11,-2.1 11,-1.0 -2,-0.3 2,-0.5 -0.885 20.5-139.3-126.5 160.9 28.0 24.4 31.6 17 32 A S E -JK 26 49C 1 32,-2.3 32,-3.0 -2,-0.3 2,-0.6 -0.975 15.7-142.4-117.6 132.8 29.7 21.1 32.0 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.5 -2,-0.5 7,-1.0 -0.864 25.9-168.9 -98.4 125.2 27.6 18.1 33.2 19 34 A N E +JK 23 47C 21 28,-2.9 28,-2.5 -2,-0.6 4,-0.2 -0.959 31.9 168.7-122.3 134.3 29.7 16.0 35.6 20 37 A S S S- 0 0 32 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.389 97.8 -44.3-132.8 48.8 29.1 12.6 37.1 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.176 141.2 26.1 107.9 -17.5 32.7 12.1 38.6 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.946 101.9 -80.1-164.3 163.8 34.0 13.5 35.2 23 40 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.580 51.3 157.7 -73.2 127.4 32.8 15.8 32.4 24 41 A F E + 0 0 34 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.518 59.1 4.7-130.2 -13.4 30.5 13.8 30.1 25 42 A b E -J 18 0C 8 -7,-1.0 -7,-2.9 151,-0.1 -1,-0.4 -0.975 62.1-121.6-164.1 163.4 28.4 16.4 28.2 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.386 27.9 175.5-101.5 179.6 27.8 20.1 27.8 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.1 -2,-0.2 2,-0.4 -0.947 24.6-116.8-170.8 174.1 24.6 22.1 28.5 28 45 A S E -JL 15 36C 2 8,-2.1 8,-2.3 -2,-0.3 2,-0.5 -0.997 18.9-128.0-132.8 136.3 23.4 25.8 28.4 29 46 A L E + L 0 35C 1 -15,-2.2 74,-2.3 -2,-0.4 6,-0.2 -0.702 28.1 174.2 -80.6 120.5 22.1 27.8 31.3 30 47 A I E - 0 0 17 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.609 69.5 -9.9-103.6 -16.4 18.7 29.3 30.3 31 48 A N E > S- L 0 34C 45 3,-1.2 3,-0.7 70,-0.1 -1,-0.3 -0.920 91.7 -76.3-163.8 175.6 17.8 30.9 33.6 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.634 127.8 27.3 -60.9 -15.9 19.2 30.8 37.2 33 50 A Q T 3 S+ 0 0 57 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.428 109.7 71.4-126.8 2.9 17.8 27.4 38.0 34 51 A W E < -LM 31 89C 7 -3,-0.7 -4,-2.3 55,-0.2 -3,-1.2 -0.969 47.0-173.8-130.5 142.8 17.5 25.5 34.6 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.6 -2,-0.4 2,-0.4 -0.961 12.7-150.1-124.9 141.1 19.8 24.0 32.1 36 53 A V E +LM 28 87C 1 -8,-2.3 -8,-2.1 -2,-0.4 2,-0.2 -0.891 30.1 149.2-111.5 145.1 19.0 22.5 28.7 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.2 -2,-0.4 2,-0.3 -0.787 51.0 -63.5-151.3-166.2 21.1 19.7 27.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.742 34.4-133.3 -94.2 138.8 20.7 16.6 25.0 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.822 106.4 64.0 -61.1 -32.6 18.3 13.8 26.1 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.588 93.4 63.5 -70.5 -4.9 21.1 11.3 25.1 41 58 A b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.454 78.5 129.9 -93.8 -2.9 23.2 12.8 27.9 42 59 A Y < + 0 0 131 -3,-1.8 2,-0.3 -4,-0.2 -3,-0.0 -0.202 19.8 135.2 -59.3 143.0 20.8 11.7 30.5 43 60 A K - 0 0 57 3,-0.0 3,-0.2 0, 0.0 2,-0.2 -0.913 51.9 -98.9-171.5 166.5 22.0 9.8 33.6 44 61 A S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.598 96.4 39.9 -95.1 159.2 21.3 10.0 37.4 45 62 A G S S+ 0 0 68 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.951 73.4 168.9 67.9 51.8 23.6 11.8 39.8 46 63 A I - 0 0 9 -3,-0.2 21,-1.9 21,-0.1 2,-0.5 -0.808 20.2-164.8 -99.6 135.3 24.5 14.9 37.6 47 64 A Q E -KN 19 66C 50 -28,-2.5 -28,-2.9 -2,-0.4 2,-0.5 -0.969 17.5-139.7-116.4 132.2 26.3 17.8 39.1 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.6 -2,-0.5 2,-0.6 -0.816 11.8-156.6 -96.9 131.2 26.2 20.9 36.9 49 65AA R E -KN 17 64C 52 -32,-3.0 -32,-2.3 -2,-0.5 3,-0.3 -0.939 14.4-179.8-116.5 113.3 29.4 22.9 36.7 50 66 A L E + N 0 63C 2 13,-2.6 13,-1.6 -2,-0.6 -34,-0.1 -0.625 60.5 33.3-104.5 161.3 29.0 26.7 35.7 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.4 2,-0.2 0.702 83.8 152.1 63.4 26.3 31.8 29.3 35.3 52 70 A E + 0 0 12 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.579 22.7 152.0 -90.6 147.4 34.3 26.8 34.1 53 71 A D S S+ 0 0 17 1,-0.4 2,-0.8 4,-0.3 82,-0.2 0.333 82.2 30.1-129.9 -78.6 37.2 27.3 31.7 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.3 3,-0.2 -1,-0.4 -0.734 73.2-159.6 -84.6 111.5 39.7 24.6 32.7 55 73 A I T 3 S+ 0 0 30 78,-2.4 -1,-0.1 -2,-0.8 79,-0.1 0.488 88.0 51.7 -72.3 -0.2 37.6 21.6 34.0 56 74 A N T 3 S+ 0 0 119 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.340 106.0 58.8-113.2 0.7 40.5 20.0 35.9 57 75 A V S < S- 0 0 75 -3,-1.3 2,-0.9 76,-0.2 -4,-0.3 -0.993 76.3-134.8-132.2 128.9 41.5 23.2 37.8 58 76 A V + 0 0 111 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.700 31.9 174.1 -80.5 111.0 39.4 25.2 40.2 59 77 A E - 0 0 98 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.535 52.5 -93.5 -99.1 -6.7 40.3 28.7 38.9 60 78 A G S S+ 0 0 60 -3,-0.1 -8,-0.1 -9,-0.0 -2,-0.1 0.172 106.4 75.3 120.2 -23.8 37.9 30.8 40.9 61 79 A N + 0 0 57 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.311 65.4 121.0-107.8 11.1 34.7 31.3 39.0 62 80 A E - 0 0 30 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.389 39.2-170.2 -77.5 152.5 33.0 28.0 39.3 63 81 A Q E -N 50 0C 38 -13,-1.6 -13,-2.6 -2,-0.1 2,-0.5 -0.977 9.5-164.5-135.4 118.6 29.6 27.2 40.8 64 82 A F E +N 49 0C 76 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.969 17.9 167.6-111.3 122.2 29.0 23.4 41.3 65 83 A I E -N 48 0C 16 -17,-2.6 -17,-3.3 -2,-0.5 2,-0.1 -0.998 29.7-127.4-136.9 137.6 25.3 22.6 41.9 66 84 A S E -N 47 0C 57 -2,-0.4 25,-2.9 -19,-0.3 26,-0.3 -0.471 27.8-110.9 -82.8 158.1 23.5 19.3 41.8 67 85 A A E -O 90 0C 27 -21,-1.9 23,-0.3 23,-0.2 3,-0.1 -0.648 18.9-164.7 -84.9 145.0 20.4 18.7 39.7 68 86 A S E S- 0 0 77 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.659 76.3 -0.3-100.6 -31.1 17.1 18.2 41.7 69 87 A K E -O 89 0C 84 20,-1.2 20,-3.0 2,-0.0 -1,-0.4 -0.983 57.2-152.1-160.4 153.2 15.3 16.8 38.6 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.964 9.2-164.6-124.9 140.1 15.9 15.9 35.0 71 89 A I E -O 87 0C 36 16,-2.7 16,-2.2 -2,-0.4 2,-0.3 -0.957 6.2-158.3-130.3 107.8 13.1 15.9 32.4 72 90 A V E -O 86 0C 50 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.626 40.8 -90.2 -84.3 144.0 13.8 14.1 29.1 73 91 A H > - 0 0 20 12,-2.0 3,-1.9 -2,-0.3 -1,-0.1 -0.267 35.5-122.8 -51.8 133.7 11.5 15.3 26.2 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.771 108.9 42.0 -52.2 -32.6 8.3 13.1 26.0 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.091 78.5 142.9-104.4 22.0 8.9 12.0 22.4 76 94 A Y < - 0 0 58 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.462 31.9-164.4 -65.1 131.4 12.7 11.4 22.7 77 95 A N B >> -P 82 0D 65 5,-2.0 4,-2.3 -2,-0.2 5,-0.6 -0.961 7.3-163.4-118.2 108.0 13.6 8.3 20.5 78 96 A S T 45S+ 0 0 76 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.671 87.1 57.3 -70.6 -15.5 17.1 7.0 21.4 79 97 A N T 45S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.909 123.6 21.5 -82.7 -39.0 17.4 5.0 18.2 80 98 A T T 45S- 0 0 72 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.555 95.0-132.3-100.0 -12.7 16.9 8.0 15.8 81 99 A L T ><5 + 0 0 33 -4,-2.3 3,-0.8 1,-0.3 2,-0.3 0.650 49.9 157.8 66.8 20.2 17.9 10.8 18.3 82 100 A N B 3 < +P 77 0D 35 -5,-0.6 -5,-2.0 1,-0.2 -1,-0.3 -0.587 66.9 17.1 -74.4 135.8 14.7 12.7 17.2 83 101 A N T 3 S+ 0 0 18 -2,-0.3 2,-1.9 -7,-0.2 -1,-0.2 0.888 81.0 176.7 67.1 47.6 13.7 15.2 20.0 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.549 34.2 109.6 -83.7 77.5 17.2 15.0 21.6 85 103 A I + 0 0 0 -2,-1.9 -12,-2.0 -47,-0.3 2,-0.3 -0.987 37.9 177.7-151.5 145.4 16.6 17.6 24.3 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.5 -2,-0.3 2,-0.4 -0.975 19.3-136.9-148.4 155.3 16.3 17.5 28.1 87 105 A L E -MO 36 71C 0 -16,-2.2 -16,-2.7 -2,-0.3 2,-0.4 -0.901 13.1-163.7-115.3 141.1 15.9 20.0 30.9 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.4 -2,-0.4 2,-0.5 -0.998 7.5-151.3-127.1 127.1 17.7 19.9 34.2 89 107 A K E -MO 34 69C 42 -20,-3.0 -21,-3.0 -2,-0.4 -20,-1.2 -0.841 18.9-130.5-101.3 135.0 16.6 21.9 37.3 90 108 A L E - 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