==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-NOV-02 1N6X . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.B.G.RAVELLI,H.-K.S.LEIROS,B.PAN,M.CAFFREY,S.MCSWEENEY . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9344.0 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 . 15 6.7 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 . 13 5.8 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 1 0 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.0 35.4 -7.5 19.0 2 17 A V B +A 171 0A 11 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.891 360.0 5.7-100.9 132.8 37.7 -8.2 16.0 3 18 A G S S+ 0 0 44 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.711 103.2 119.5 74.4 20.2 39.4 -5.3 14.2 4 19 A G - 0 0 38 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.019 56.4-115.3 -99.4-154.9 38.3 -2.7 16.8 5 20 A Y E -B 137 0B 95 132,-2.4 132,-2.7 -3,-0.1 2,-0.5 -0.929 35.7 -83.7-143.8 159.9 40.0 -0.4 19.2 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.630 38.2-148.4 -69.9 123.0 40.3 0.1 23.0 7 22 A a - 0 0 19 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.899 37.5-107.5 -60.5 -45.8 37.2 2.1 24.0 8 23 A G > - 0 0 27 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 0.056 47.7 -65.2 112.3 129.5 38.8 4.0 26.9 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.167 115.2 -9.1 -54.5 127.0 38.0 3.3 30.5 10 25 A N T 3 S+ 0 0 33 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.571 92.8 122.2 64.6 16.0 34.4 4.0 31.5 11 26 A T S < S+ 0 0 87 -3,-2.0 -2,-0.1 1,-0.2 -1,-0.1 0.551 76.6 50.0 -79.2 -10.6 33.5 5.8 28.1 12 27 A V S > S+ 0 0 9 -4,-0.3 3,-2.1 87,-0.1 -1,-0.2 -0.701 73.3 170.7-122.7 71.7 30.7 3.2 27.6 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.604 71.0 56.6 -73.8 -7.2 29.1 3.6 31.0 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.446 81.8 107.9 -92.3 -10.5 26.0 1.5 30.1 15 30 A Q E < -J 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.600 50.2-173.0 -73.0 131.3 28.1 -1.6 29.1 16 31 A V E -J 27 0C 1 11,-2.6 11,-1.1 -2,-0.4 2,-0.5 -0.854 19.9-138.5-118.7 156.6 27.9 -4.4 31.6 17 32 A S E -JK 26 49C 1 32,-2.3 32,-2.7 -2,-0.3 2,-0.5 -0.963 15.5-143.1-105.5 130.6 29.6 -7.7 32.0 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-0.9 -0.854 23.3-166.0 -93.3 127.6 27.5 -10.8 32.9 19 34 A N E +JK 23 47C 20 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.953 30.3 167.1-124.7 127.6 29.6 -13.0 35.3 20 37 A S S S- 0 0 30 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.336 97.0 -47.5-125.6 48.5 28.9 -16.6 36.3 21 38 A G S S+ 0 0 68 26,-0.1 2,-0.3 24,-0.0 -2,-0.1 0.184 140.5 28.4 100.2 -12.1 32.4 -17.2 37.8 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.936 103.6 -80.4-169.6 153.6 33.9 -15.7 34.6 23 40 A H E +J 19 0C 34 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.512 53.1 157.7 -62.3 133.4 32.7 -13.1 32.0 24 41 A F E + 0 0 33 -6,-2.5 2,-0.3 1,-0.4 151,-0.3 0.540 56.4 4.3-134.8 -13.2 30.4 -14.8 29.5 25 42 A b E -J 18 0C 7 -7,-0.9 -7,-3.0 151,-0.1 -1,-0.4 -0.980 61.6-121.3-163.6 160.2 28.2 -12.1 27.9 26 43 A G E +J 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.437 27.2 175.6 -95.5 177.9 27.6 -8.4 27.6 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.6 -2,-0.2 2,-0.4 -0.953 24.9-115.4-169.3 176.1 24.5 -6.4 28.4 28 45 A S E -JL 15 36C 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.990 18.7-130.6-131.1 129.4 23.2 -2.8 28.6 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.6 -2,-0.4 6,-0.2 -0.657 32.3 165.9 -77.2 121.4 22.0 -0.9 31.6 30 47 A I E + 0 0 20 4,-2.5 2,-0.3 -2,-0.5 75,-0.2 0.552 67.4 9.3-112.2 -10.3 18.6 0.7 30.6 31 48 A N E > S- L 0 34C 56 3,-1.3 3,-1.1 70,-0.1 -1,-0.3 -0.939 87.9 -95.3-160.4 159.1 17.3 1.7 34.1 32 49 A S T 3 S+ 0 0 36 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.741 127.7 32.8 -57.9 -17.9 18.9 1.7 37.5 33 50 A Q T 3 S+ 0 0 73 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.419 111.2 69.2-117.7 2.0 17.3 -1.7 38.1 34 51 A W E < -LM 31 89C 5 -3,-1.1 -4,-2.5 55,-0.2 -3,-1.3 -0.979 47.2-169.8-138.2 138.3 17.4 -3.4 34.6 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.8 -2,-0.4 2,-0.5 -0.930 14.2-148.1-117.7 138.6 19.8 -4.8 32.1 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.930 33.3 147.7-102.7 132.8 18.9 -5.8 28.5 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.732 50.0 -68.4-142.2-168.1 20.9 -8.7 27.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.717 31.8-132.7 -88.2 143.4 20.4 -11.6 24.5 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.853 107.9 64.8 -60.3 -30.4 18.1 -14.5 25.4 40 57 A H G 3 S+ 0 0 65 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.640 93.6 63.1 -70.9 -10.3 20.9 -16.8 24.3 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.372 77.1 131.4 -86.1 0.5 22.9 -15.4 27.2 42 59 A Y < + 0 0 131 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.297 22.2 138.2 -54.4 132.3 20.4 -16.8 29.7 43 60 A K - 0 0 56 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.929 50.7-104.3-161.3 161.5 21.7 -18.8 32.7 44 61 A S S S+ 0 0 94 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.428 96.5 38.7 -77.8 157.4 21.1 -19.1 36.4 45 62 A G S S+ 0 0 69 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.864 74.4 170.3 75.6 37.4 23.5 -17.4 38.9 46 63 A I - 0 0 8 -3,-0.3 21,-2.5 -26,-0.1 2,-0.5 -0.695 19.2-165.6 -84.9 131.1 24.2 -14.2 37.0 47 64 A Q E -KN 19 66C 53 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.979 17.1-140.6-105.9 129.0 26.1 -11.4 38.7 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.8 -2,-0.5 2,-0.6 -0.771 12.4-158.6 -88.6 130.5 25.9 -8.1 36.8 49 66 A R E -KN 17 64C 50 -32,-2.7 -32,-2.3 -2,-0.5 3,-0.3 -0.942 13.7-179.1-116.9 112.1 29.2 -6.2 36.8 50 67 A L E + N 0 63C 1 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.669 60.7 32.4-104.2 156.9 28.8 -2.4 36.1 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.714 84.1 154.4 72.0 20.6 31.6 0.2 35.9 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.595 22.0 151.3 -84.9 141.8 34.1 -2.3 34.4 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.362 81.7 30.4-117.5 -78.3 37.1 -1.6 32.2 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.665 72.9-161.0 -76.9 113.2 39.6 -4.4 33.0 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.569 87.3 52.2 -73.8 -9.0 37.4 -7.3 33.9 56 74 A N T 3 S+ 0 0 126 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.392 105.5 57.4-104.4 0.1 40.3 -9.1 35.7 57 75 A V S < S- 0 0 77 -3,-1.2 2,-0.8 76,-0.1 -4,-0.3 -0.999 78.0-128.5-133.3 133.2 41.4 -6.2 38.0 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.755 34.3 172.1 -77.3 111.2 39.4 -4.3 40.6 59 77 A E - 0 0 100 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.582 51.1 -99.4-103.1 -16.6 40.1 -0.7 39.5 60 78 A G S S+ 0 0 57 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.318 103.9 76.8 123.0 -8.1 37.8 1.2 41.8 61 79 A N + 0 0 58 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.355 66.2 121.0-113.6 5.7 34.6 2.1 39.7 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.315 40.2-168.2 -73.0 150.1 32.9 -1.3 39.8 63 81 A Q E -N 50 0C 48 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.972 8.0-163.9-129.0 123.3 29.5 -2.2 41.1 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.932 16.3 170.9-107.6 119.2 28.8 -6.0 41.4 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-2.9 -2,-0.6 2,-0.1 -0.993 28.3-128.4-133.7 126.3 25.0 -6.7 41.8 66 84 A S E -N 47 0C 56 -2,-0.4 25,-2.7 -19,-0.2 2,-0.3 -0.368 28.8-110.3 -71.6 149.3 23.4 -10.1 41.6 67 85 A A E -O 90 0C 28 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.625 24.9-170.3 -72.2 140.0 20.4 -10.7 39.3 68 86 A S E S+ 0 0 74 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.685 72.5 6.5 -98.0 -25.2 17.1 -11.2 41.2 69 87 A K E -O 89 0C 89 20,-1.1 20,-2.7 2,-0.0 2,-0.4 -0.974 57.9-156.1-154.6 144.1 15.1 -12.2 38.1 70 88 A S E -O 88 0C 44 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.969 8.6-167.1-120.3 139.3 15.7 -13.0 34.4 71 89 A I E -O 87 0C 34 16,-3.0 16,-2.5 -2,-0.4 2,-0.2 -0.907 4.9-161.1-130.1 99.3 12.9 -12.7 31.8 72 90 A V E -O 86 0C 50 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.584 42.8 -87.8 -71.5 140.9 13.6 -14.3 28.4 73 91 A H > - 0 0 22 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.240 35.3-123.2 -51.1 139.0 11.3 -12.9 25.6 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.821 110.4 40.3 -54.6 -34.2 8.1 -14.9 25.5 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.160 79.5 143.4-106.1 17.4 8.7 -15.8 21.8 76 94 A Y < - 0 0 55 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.384 30.5-166.2 -57.6 126.9 12.4 -16.4 21.9 77 95 A N B >> -P 82 0D 65 5,-2.2 4,-2.4 -2,-0.1 5,-0.5 -0.949 8.1-165.3-116.9 110.0 13.4 -19.3 19.5 78 96 A S T 45S+ 0 0 72 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.699 85.8 60.4 -69.0 -20.4 16.9 -20.5 20.2 79 97 A N T 45S+ 0 0 144 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.901 122.9 18.8 -72.2 -42.3 17.0 -22.4 16.9 80 98 A T T 45S- 0 0 69 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.1 0.569 97.2-128.9-100.2 -15.1 16.5 -19.3 14.7 81 99 A L T ><5 + 0 0 33 -4,-2.4 3,-1.0 1,-0.3 2,-0.2 0.566 51.1 158.7 65.2 16.2 17.5 -16.6 17.3 82 100 A N B 3 < +P 77 0D 38 -5,-0.5 -5,-2.2 1,-0.3 -1,-0.3 -0.491 68.8 13.5 -63.8 134.5 14.2 -14.8 16.5 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.0 -2,-0.2 -10,-0.3 0.891 80.8 177.0 65.0 42.6 13.4 -12.5 19.5 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 123,-0.2 -0.509 34.9 112.3 -81.5 77.2 16.9 -12.9 21.0 85 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.996 37.9 179.5-149.5 147.7 16.4 -10.5 23.9 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.7 -2,-0.3 2,-0.4 -0.993 18.9-139.3-149.4 144.5 16.2 -10.9 27.7 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-3.0 -2,-0.3 2,-0.5 -0.895 13.8-162.3-104.6 141.3 15.7 -8.6 30.7 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.7 -2,-0.4 2,-0.4 -0.991 7.8-149.6-123.9 123.8 17.7 -9.0 33.9 89 107 A K E -MO 34 69C 39 -20,-2.7 -21,-2.8 -2,-0.5 -20,-1.1 -0.782 16.4-130.6 -93.3 136.6 16.5 -7.3 37.1 90 108 A L E - 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