==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE ZYMOGEN (SERINE PROTEINASE) 26-OCT-81 1TGT . COMPND 2 MOLECULE: TRYPSINOGEN; . 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) . 9640.0 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 . 67 30.0 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 . 19 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.5 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 . 2 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 0 169 0, 0.0 2,-0.9 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 107.0 58.5 3.9 52.4 2 17 A V - 0 0 125 136,-0.1 2,-0.4 2,-0.0 136,-0.0 -0.806 360.0 -8.5 -91.6 97.3 56.0 4.8 55.1 3 18 A G S S+ 0 0 8 -2,-0.9 136,-0.3 136,-0.1 2,-0.1 -0.913 114.3 30.6 121.2-142.7 54.0 7.6 53.5 4 19 A G + 0 0 57 -2,-0.4 2,-0.3 134,-0.1 134,-0.2 -0.370 64.2 156.3 -63.5 132.8 54.6 9.6 50.3 5 20 A Y E -A 137 0A 61 132,-2.3 132,-3.0 -2,-0.1 2,-0.5 -0.961 49.5 -83.7-148.7 167.5 56.3 7.9 47.4 6 21 A T E -A 136 0A 77 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.630 34.4-152.2 -77.2 117.3 56.6 8.0 43.7 7 22 A a - 0 0 18 128,-2.4 -1,-0.2 -2,-0.5 129,-0.1 0.842 37.6-113.0 -54.1 -47.5 53.7 6.2 42.2 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 4,-0.0 4,-0.3 0.027 47.9 -56.3 107.6 138.6 55.4 5.1 39.0 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.339 119.4 -10.0 -55.1 124.6 54.5 6.4 35.5 10 25 A N T 3 S+ 0 0 34 42,-0.3 -1,-0.3 -2,-0.2 43,-0.1 0.545 90.0 129.8 65.5 17.9 50.8 5.8 34.6 11 26 A T S < S+ 0 0 82 -3,-1.9 -2,-0.1 1,-0.2 3,-0.1 0.689 76.8 45.9 -70.4 -18.2 50.2 3.6 37.7 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.8 1,-0.1 -1,-0.2 -0.810 74.3 176.5-122.7 73.1 47.1 5.7 38.5 13 28 A P T 3 S+ 0 0 29 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.634 73.2 58.7 -70.8 -10.1 45.6 5.9 35.0 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.3 88,-0.1 2,-0.3 0.457 79.6 113.2 -86.6 -14.2 42.5 7.9 36.2 15 30 A Q E < -I 28 0B 5 -3,-1.8 36,-0.5 13,-0.2 37,-0.3 -0.556 48.1-169.0 -68.9 128.2 44.6 10.7 37.6 16 31 A V E -I 27 0B 0 11,-2.8 11,-1.1 -2,-0.3 2,-0.5 -0.819 15.7-143.5-121.6 145.2 44.2 14.0 35.8 17 32 A S E -IJ 26 49B 1 32,-2.5 32,-2.8 -2,-0.3 2,-0.5 -0.966 11.7-146.6-103.6 131.8 46.1 17.3 35.9 18 33 A L E -IJ 25 48B 0 7,-3.2 6,-3.0 -2,-0.5 7,-1.1 -0.893 21.5-168.1 -99.0 122.5 44.1 20.6 35.5 19 34 A N E +IJ 23 47B 22 28,-2.7 28,-2.9 -2,-0.5 4,-0.2 -0.979 28.6 170.3-117.4 126.0 46.3 23.1 33.7 20 37 A S S S- 0 0 35 2,-2.7 26,-0.1 -2,-0.5 3,-0.1 -0.423 96.6 -50.8-116.7 35.9 45.7 26.9 33.3 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.269 141.4 35.0 103.6 -9.1 49.2 27.5 31.9 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.7 0, 0.0 2,-0.4 -0.926 104.4 -84.4-160.5 158.7 50.5 25.6 34.9 23 40 A H E +I 19 0B 43 -2,-0.3 -4,-0.3 -4,-0.2 3,-0.1 -0.538 51.9 159.9 -68.7 122.3 49.2 22.6 37.0 24 41 A F E + 0 0 38 -6,-3.0 2,-0.3 1,-0.4 153,-0.2 0.629 56.5 1.3-120.4 -20.3 46.8 24.0 39.5 25 42 A b E -I 18 0B 4 -7,-1.1 -7,-3.2 151,-0.1 -1,-0.4 -0.968 60.5-120.9-157.3 165.5 44.7 21.0 40.7 26 43 A G E +I 17 0B 0 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.345 28.7 170.2 -94.9-176.9 44.1 17.3 40.3 27 44 A G E -I 16 0B 0 -11,-1.1 -11,-2.8 10,-0.1 2,-0.4 -0.942 26.5-113.9 176.3 169.6 41.0 15.5 39.3 28 45 A S E -IK 15 36B 3 8,-2.6 8,-2.8 -2,-0.3 2,-0.5 -0.994 18.3-128.3-125.3 137.1 39.7 12.0 38.3 29 46 A L E + K 0 35B 0 -15,-2.3 74,-2.7 -2,-0.4 6,-0.3 -0.714 27.7 173.0 -81.5 122.7 38.4 10.7 35.0 30 47 A I E - 0 0 22 4,-2.9 2,-0.3 -2,-0.5 5,-0.2 0.645 69.7 -6.9-109.7 -15.3 35.0 9.0 35.6 31 48 A N E > S- K 0 34B 51 3,-1.4 3,-1.2 70,-0.1 -1,-0.5 -0.911 89.3 -81.6-160.7 173.0 34.1 8.3 32.0 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-3.0 1,-0.3 3,-0.1 0.606 128.1 32.5 -52.4 -19.6 35.6 9.3 28.6 33 50 A Q T 3 S+ 0 0 84 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.465 110.5 68.9-116.4 -9.6 33.9 12.7 28.7 34 51 A W E < -KL 31 89B 6 -3,-1.2 -4,-2.9 55,-0.2 -3,-1.4 -0.983 47.0-171.9-130.5 142.4 33.9 13.6 32.4 35 52 A V E -KL 29 88B 0 53,-3.0 53,-3.2 -2,-0.4 2,-0.4 -0.959 12.7-149.6-122.5 135.8 36.2 14.6 35.2 36 53 A V E +KL 28 87B 2 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.2 -0.893 31.1 146.8-103.9 137.4 35.4 15.0 38.9 37 54 A S E - L 0 86B 0 49,-3.0 49,-2.4 -2,-0.4 2,-0.3 -0.757 50.6 -67.3-143.5-167.6 37.4 17.5 41.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.653 34.2-129.7 -89.4 147.7 37.0 19.9 43.9 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.839 107.6 67.1 -68.2 -23.6 34.8 22.9 43.6 40 57 A H G 3 S+ 0 0 58 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.609 90.9 65.1 -71.8 -2.6 37.6 25.0 45.0 41 58 A b G < S+ 0 0 2 -3,-1.5 -1,-0.3 2,-0.0 -2,-0.2 0.203 72.8 139.0 -95.4 7.8 39.5 24.2 41.8 42 59 A Y < + 0 0 145 -3,-2.0 2,-0.3 -5,-0.0 -3,-0.0 -0.399 22.0 148.1 -61.3 130.1 36.9 26.1 39.7 43 60 A K - 0 0 60 -2,-0.1 3,-0.4 3,-0.0 2,-0.1 -0.936 44.9-111.7-154.4 153.9 38.6 28.1 37.0 44 61 A S S S+ 0 0 109 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.419 94.3 23.1 -81.8 155.0 37.9 29.4 33.5 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.858 78.4 177.1 54.1 51.3 39.9 28.0 30.5 46 63 A I - 0 0 8 -3,-0.4 21,-2.5 -26,-0.1 2,-0.5 -0.622 19.3-157.7 -75.5 135.1 41.0 24.7 32.0 47 64 A Q E -JM 19 66B 50 -28,-2.9 -28,-2.7 -2,-0.4 2,-0.4 -0.979 14.7-143.3-108.1 126.3 43.0 22.3 29.9 48 65 A V E -JM 18 65B 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.739 11.5-157.7 -89.3 129.2 42.7 18.7 31.3 49 66 A R E -JM 17 64B 52 -32,-2.8 -32,-2.5 -2,-0.4 2,-0.3 -0.973 12.3-177.8-118.7 112.9 45.8 16.7 31.0 50 67 A L E + M 0 63B 1 13,-2.8 13,-2.6 -2,-0.6 -34,-0.1 -0.731 62.1 31.5-104.4 157.1 45.5 12.9 31.0 51 69 A G S S+ 0 0 6 -36,-0.5 2,-0.3 -38,-0.3 10,-0.3 0.598 85.5 153.2 67.9 18.0 48.3 10.2 30.8 52 70 A E + 0 0 10 -37,-0.3 -42,-0.3 -3,-0.3 -1,-0.2 -0.549 21.3 150.1 -74.8 149.4 50.7 12.5 32.7 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 -2,-0.3 -1,-0.1 0.484 79.4 32.2-127.4 -77.6 53.5 11.6 34.9 54 72 A N S > S- 0 0 30 1,-0.2 3,-0.9 80,-0.2 -1,-0.4 -0.658 74.2-161.0 -76.7 107.9 56.2 14.3 34.8 55 73 A I T 3 S+ 0 0 26 78,-2.3 -1,-0.2 -2,-0.8 79,-0.1 0.577 85.9 51.9 -74.5 -4.4 54.0 17.3 34.3 56 74 A N T 3 S+ 0 0 120 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.529 106.1 59.5-102.6 -10.8 56.9 19.4 33.0 57 75 A V S < S- 0 0 70 -3,-0.9 2,-0.7 76,-0.2 -4,-0.3 -0.976 79.7-124.7-125.8 134.6 58.0 17.0 30.3 58 76 A V + 0 0 119 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.689 34.2 171.5 -76.1 103.7 56.3 15.4 27.3 59 77 A E - 0 0 96 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.561 48.8-107.1-103.8 -2.2 56.7 11.7 27.9 60 78 A G S S+ 0 0 58 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.342 99.9 79.1 106.5 -15.7 54.5 10.4 25.2 61 79 A N + 0 0 49 -10,-0.3 2,-0.1 2,-0.0 -9,-0.1 0.319 67.5 120.1-104.0 0.6 51.4 9.1 26.8 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.3 -0.403 42.8-164.4 -68.2 158.7 49.6 12.3 27.4 63 81 A Q E -M 50 0B 33 -13,-2.6 -13,-2.8 -2,-0.1 2,-0.6 -0.998 8.0-160.6-135.8 122.3 46.3 13.6 26.1 64 82 A F E +M 49 0B 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.959 18.9 167.1-110.1 115.1 45.5 17.3 26.3 65 83 A I E -M 48 0B 19 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.994 31.4-123.8-134.7 127.1 41.8 18.2 26.1 66 84 A S E -M 47 0B 55 -2,-0.4 25,-3.5 -19,-0.2 26,-0.3 -0.385 27.2-118.2 -64.3 145.9 40.1 21.5 26.8 67 85 A A E -N 90 0B 25 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.547 25.0-173.8 -78.9 138.0 37.3 21.6 29.3 68 86 A S E + 0 0 67 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.569 66.6 17.6 -99.5 -27.1 34.0 22.6 27.8 69 87 A K E -N 89 0B 81 20,-1.3 20,-2.4 2,-0.0 -1,-0.4 -0.978 53.4-165.7-148.8 145.3 31.9 22.8 30.9 70 88 A S E -N 88 0B 42 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.992 6.3-170.0-135.5 134.4 32.3 23.0 34.7 71 89 A I E -N 87 0B 37 16,-2.6 16,-2.6 -2,-0.4 2,-0.3 -0.950 8.9-156.5-127.0 109.7 29.4 22.4 37.1 72 90 A V E -N 86 0B 49 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.624 38.1 -91.8 -82.4 140.2 30.0 23.3 40.7 73 91 A H > - 0 0 22 12,-2.2 3,-2.3 10,-0.3 -1,-0.1 -0.318 35.1-124.7 -52.5 127.1 27.8 21.5 43.3 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.718 108.3 43.0 -50.7 -27.8 24.7 23.6 43.9 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.177 78.7 144.5-110.7 21.3 25.4 23.7 47.7 76 94 A Y < - 0 0 55 -3,-2.3 2,-0.6 9,-0.1 7,-0.2 -0.344 31.0-164.3 -60.6 125.9 29.1 24.3 47.6 77 95 A N > - 0 0 66 5,-2.7 4,-1.4 -2,-0.1 5,-0.4 -0.968 8.8-165.6-114.8 113.8 30.1 26.6 50.4 78 96 A S T 4 S+ 0 0 78 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.569 86.4 56.8 -82.6 -1.3 33.5 28.1 49.9 79 97 A N T 4 S+ 0 0 150 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.907 123.1 21.7 -85.0 -47.7 33.8 29.2 53.5 80 98 A T T 4 S- 0 0 70 2,-0.1 -2,-0.2 76,-0.0 3,-0.1 0.457 97.3-129.1 -95.1 -11.4 33.3 25.8 55.1 81 99 A L >< + 0 0 33 -4,-1.4 3,-0.9 1,-0.2 2,-0.2 0.621 51.1 159.8 59.0 26.4 34.3 23.7 52.1 82 100 A N T 3 + 0 0 36 -5,-0.4 -5,-2.7 1,-0.3 -1,-0.2 -0.464 65.6 12.7 -78.8 133.2 31.1 21.8 52.5 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.878 79.7 178.7 61.1 44.7 30.1 20.1 49.2 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.533 33.2 117.2 -75.5 73.1 33.5 20.6 47.7 85 103 A I + 0 0 0 -2,-2.0 -12,-2.2 -47,-0.3 2,-0.3 -0.996 35.8 179.0-149.2 138.9 32.9 18.9 44.4 86 104 A M E -LN 37 72B 0 -49,-2.4 -49,-3.0 -2,-0.3 2,-0.4 -0.991 18.7-140.1-142.8 142.6 32.8 19.9 40.7 87 105 A L E -LN 36 71B 0 -16,-2.6 -16,-2.6 -2,-0.3 2,-0.5 -0.828 14.8-163.6-105.0 133.8 32.2 18.1 37.4 88 106 A I E -LN 35 70B 0 -53,-3.2 -53,-3.0 -2,-0.4 2,-0.4 -0.978 6.3-151.4-121.9 121.6 34.2 19.0 34.3 89 107 A K E -LN 34 69B 38 -20,-2.4 -21,-3.4 -2,-0.5 -20,-1.3 -0.784 16.5-129.8 -93.7 136.2 33.2 18.0 30.8 90 108 A L E - 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