==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-NOV-04 1Y3X . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.FOKKENS,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9082.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 68 30.5 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 . 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 1 6 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 0.000 360.0 360.0 360.0 121.4 -3.6 9.2 10.9 2 17 A V B +A 171 0A 5 169,-3.1 169,-1.7 1,-0.2 123,-0.1 -0.841 360.0 8.2 -99.6 130.5 -7.3 10.3 11.1 3 18 A G S S+ 0 0 39 121,-0.6 -1,-0.2 -2,-0.4 169,-0.1 0.726 102.4 122.2 81.1 16.4 -8.4 13.2 9.0 4 19 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.044 53.7-117.0 -99.9-161.9 -5.1 13.5 7.1 5 20 A Y E -B 137 0B 100 132,-2.6 132,-3.0 -3,-0.1 2,-0.4 -0.951 34.8 -86.7-137.5 158.0 -3.9 13.4 3.5 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.499 35.9-151.9 -62.3 120.4 -1.7 11.3 1.3 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.902 34.7-112.1 -64.0 -42.2 1.7 12.6 1.7 8 23 A G > - 0 0 26 127,-0.4 3,-1.9 4,-0.0 4,-0.2 0.110 47.8 -60.5 107.8 133.5 3.2 11.7 -1.7 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.220 117.8 -9.1 -53.4 125.6 5.9 9.0 -2.2 10 25 A N T 3 S+ 0 0 36 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.635 91.2 125.7 65.5 21.5 9.1 9.9 -0.4 11 26 A T S < S+ 0 0 81 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.583 77.1 47.6 -81.8 -6.6 8.0 13.4 0.6 12 27 A V S > S+ 0 0 8 -4,-0.2 3,-1.8 87,-0.1 -1,-0.3 -0.690 74.1 173.7-130.9 72.4 8.8 12.6 4.2 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.575 70.2 57.7 -68.0 -14.1 12.2 11.0 3.8 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.415 80.6 111.0 -92.4 -4.1 13.1 10.6 7.5 15 30 A Q E < -J 28 0C 6 -3,-1.8 36,-0.5 13,-0.2 37,-0.4 -0.586 48.0-171.8 -75.8 132.2 10.0 8.5 8.2 16 31 A V E -JK 27 50C 0 11,-2.4 11,-1.2 -2,-0.3 2,-0.4 -0.855 17.8-140.1-121.5 156.0 10.6 4.8 9.0 17 32 A S E -JK 26 49C 0 32,-2.1 32,-3.2 -2,-0.3 2,-0.6 -0.972 12.2-145.0-110.9 129.5 8.4 1.8 9.5 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.6 -2,-0.4 7,-1.1 -0.901 26.7-170.2 -95.9 123.0 9.2 -0.7 12.2 19 34 A N E +JK 23 47C 16 28,-2.6 28,-2.6 -2,-0.6 4,-0.2 -0.944 32.6 166.5-126.8 130.7 8.3 -4.1 10.9 20 37 A S S S- 0 0 35 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.381 96.3 -48.6-130.0 51.4 8.1 -7.6 12.6 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.394 139.2 33.3 95.3 -2.9 6.3 -9.3 9.8 22 39 A Y S S- 0 0 125 -4,-0.0 -2,-2.3 0, 0.0 2,-0.4 -0.903 101.0 -85.4-171.1 157.6 3.9 -6.4 9.7 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.598 51.1 157.3 -72.6 128.5 4.0 -2.7 10.3 24 41 A F E + 0 0 31 -6,-2.6 2,-0.3 1,-0.4 151,-0.3 0.551 58.1 1.0-128.2 -14.1 3.6 -1.9 14.0 25 42 A b E -J 18 0C 6 -7,-1.1 -7,-2.9 151,-0.1 -1,-0.4 -0.988 60.2-126.0-161.9 160.9 5.1 1.5 14.7 26 43 A G E +J 17 0C 0 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.433 24.1 175.8-100.4-176.0 6.9 4.4 13.1 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.1 2,-0.4 -0.963 25.2-112.0-171.3 178.4 10.1 6.2 13.8 28 45 A S E -JL 15 36C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.5 -0.990 20.4-128.5-131.5 130.5 12.5 8.9 12.5 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.640 27.0 173.7 -77.1 122.3 15.9 8.6 11.0 30 47 A I E - 0 0 20 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.632 68.2 -11.2-112.4 -13.7 18.3 11.0 12.9 31 48 A N E > S- L 0 34C 55 3,-1.3 3,-0.6 70,-0.1 -1,-0.3 -0.931 90.6 -75.5-158.1-170.5 21.6 9.9 11.2 32 49 A S T 3 S+ 0 0 43 -2,-0.3 62,-3.5 1,-0.2 60,-0.1 0.694 127.6 27.7 -70.5 -10.4 22.7 7.1 8.9 33 50 A Q T 3 S+ 0 0 56 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.433 110.2 69.7-127.9 3.8 22.7 4.5 11.7 34 51 A W E < -LM 31 89C 9 -3,-0.6 -4,-2.5 55,-0.2 -3,-1.3 -0.985 48.2-171.9-135.1 141.3 20.2 5.6 14.3 35 52 A V E -LM 29 88C 0 53,-2.5 53,-2.8 -2,-0.4 2,-0.4 -0.932 14.4-144.9-122.1 143.1 16.4 5.9 14.6 36 53 A V E +LM 28 87C 0 -8,-2.6 -8,-2.2 -2,-0.3 2,-0.2 -0.925 33.7 145.8-109.4 134.7 14.3 7.5 17.3 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.1 -2,-0.4 2,-0.3 -0.719 49.8 -66.9-145.0-167.0 10.9 5.9 18.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.740 31.8-132.1 -92.1 142.8 8.7 5.4 21.2 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.837 106.6 64.3 -58.0 -35.4 9.7 3.2 24.1 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.612 92.7 64.7 -72.6 -3.4 6.3 1.5 24.0 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.437 76.1 130.3 -88.1 -2.1 7.2 0.3 20.6 42 59 A Y < + 0 0 129 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.267 21.7 135.4 -56.5 134.1 10.0 -1.9 22.0 43 60 A K - 0 0 62 3,-0.0 3,-0.4 0, 0.0 2,-0.2 -0.969 52.3-103.3-159.5 170.7 10.1 -5.5 20.9 44 61 A S S S+ 0 0 100 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.561 96.1 43.4 -88.6 161.9 12.7 -8.0 19.8 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.836 73.5 169.5 83.9 28.1 13.1 -8.8 16.1 46 63 A I - 0 0 10 -3,-0.4 21,-2.4 21,-0.1 2,-0.5 -0.651 19.3-167.6 -84.1 131.3 12.7 -5.4 14.6 47 64 A Q E -KN 19 66C 52 -28,-2.6 -28,-2.6 -2,-0.4 2,-0.5 -0.962 16.7-141.8-105.2 129.4 13.4 -4.7 11.0 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.8 -2,-0.5 2,-0.6 -0.768 11.7-158.4 -92.5 130.2 13.7 -1.0 10.0 49 66 A R E -KN 17 64C 51 -32,-3.2 -32,-2.1 -2,-0.5 3,-0.3 -0.935 12.2-174.1-116.1 114.6 12.1 -0.2 6.7 50 67 A L E +KN 16 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.684 61.1 25.5-104.8 154.1 13.4 3.0 5.1 51 69 A G S S+ 0 0 5 -36,-0.5 2,-0.2 -38,-0.3 -1,-0.2 0.686 84.2 155.6 69.6 20.1 12.2 4.8 1.9 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.510 21.6 152.5 -80.7 147.0 8.7 3.3 2.1 53 71 A D S S+ 0 0 17 1,-0.4 2,-0.7 4,-0.2 -1,-0.2 0.348 80.6 33.2-126.4 -79.5 5.5 4.7 0.7 54 72 A N S > S- 0 0 23 80,-0.2 3,-1.0 1,-0.1 -1,-0.4 -0.716 73.7-162.7 -75.3 114.8 3.2 1.7 -0.0 55 73 A I T 3 S+ 0 0 27 78,-2.4 -1,-0.1 -2,-0.7 79,-0.1 0.542 84.2 52.7 -79.5 -3.7 4.2 -0.7 2.8 56 74 A N T 3 S+ 0 0 114 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.455 105.6 54.4-108.0 -3.6 2.7 -3.7 1.1 57 75 A V S < S- 0 0 75 -3,-1.0 2,-0.8 76,-0.1 -4,-0.2 -0.990 77.7-127.4-130.5 136.6 4.4 -3.4 -2.3 58 76 A V + 0 0 117 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.786 40.1 161.9 -81.4 113.3 8.1 -3.3 -3.1 59 77 A E - 0 0 103 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.523 52.6 -90.4-111.1 -12.6 8.1 -0.2 -5.3 60 78 A G S S+ 0 0 34 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.119 101.3 64.2 106.4 153.8 11.8 0.8 -5.3 61 79 A N S S+ 0 0 64 1,-0.3 2,-0.2 -2,-0.1 -9,-0.1 0.197 71.6 134.3 81.4 -5.9 13.9 3.1 -3.0 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.420 36.2-169.0 -68.1 143.2 13.2 0.8 -0.0 63 81 A Q E -N 50 0C 38 -13,-2.1 -13,-3.0 -2,-0.2 2,-0.6 -0.995 4.4-162.2-125.0 127.3 16.1 -0.2 2.3 64 82 A F E +N 49 0C 86 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.945 17.3 170.5-109.6 120.5 15.4 -3.0 4.8 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-3.2 -2,-0.6 2,-0.1 -0.989 28.8-125.4-135.7 129.4 17.9 -3.0 7.7 66 84 A S E -N 47 0C 43 -2,-0.4 25,-2.6 -19,-0.3 2,-0.4 -0.420 28.0-112.9 -67.8 149.1 17.8 -5.1 10.9 67 85 A A E -O 90 0C 23 -21,-2.4 23,-0.3 23,-0.2 3,-0.1 -0.647 23.0-168.7 -74.4 132.8 18.0 -3.4 14.3 68 86 A S E S- 0 0 62 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.815 73.3 -0.2 -89.5 -36.0 21.3 -4.2 16.1 69 87 A K E -O 89 0C 81 20,-1.2 20,-2.6 2,-0.0 2,-0.4 -0.984 57.5-154.4-152.6 145.8 20.2 -2.7 19.5 70 88 A S E -O 88 0C 34 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.989 12.2-160.4-123.2 129.6 17.2 -1.0 20.9 71 89 A I E -O 87 0C 35 16,-3.5 16,-2.4 -2,-0.4 2,-0.3 -0.914 2.3-162.6-118.3 99.3 17.7 1.3 23.8 72 90 A V E -O 86 0C 45 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.611 40.8 -94.0 -74.5 141.4 14.6 2.2 25.8 73 91 A H > - 0 0 22 12,-2.2 3,-2.0 10,-0.3 -1,-0.1 -0.338 33.9-130.8 -56.7 129.8 15.0 5.3 28.1 74 92 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.755 105.9 48.3 -60.5 -24.2 16.1 3.8 31.5 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.222 78.3 137.0 -95.9 9.6 13.4 5.9 33.3 76 94 A Y < - 0 0 56 -3,-2.0 2,-0.5 9,-0.1 7,-0.2 -0.457 40.9-155.3 -57.6 131.3 10.6 4.9 30.9 77 95 A N > - 0 0 56 5,-1.8 4,-2.5 -2,-0.1 5,-0.5 -0.968 9.7-160.2-117.5 116.1 7.4 4.2 33.0 78 96 A S T 4 S+ 0 0 83 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.665 90.3 54.4 -65.5 -23.1 4.9 1.9 31.3 79 97 A N T 4 S+ 0 0 140 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.870 123.5 20.9 -82.8 -38.4 2.1 3.1 33.5 80 98 A T T 4 S- 0 0 71 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.574 92.9-130.8-105.7 -11.8 2.4 6.8 32.9 81 99 A L >< + 0 0 34 -4,-2.5 3,-0.8 1,-0.3 2,-0.2 0.574 50.5 157.1 60.7 16.9 4.2 6.8 29.5 82 100 A N T 3 + 0 0 36 -5,-0.5 -5,-1.8 1,-0.3 -1,-0.3 -0.507 66.3 17.2 -60.6 132.8 6.7 9.3 30.9 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-1.7 1,-0.2 -10,-0.3 0.905 78.9 175.8 62.6 47.3 10.0 9.2 29.0 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.577 33.9 113.8 -85.3 80.6 8.4 7.4 26.1 85 103 A I - 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