==== 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 1Y3W . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.FOKKENS,G.KLEBE . 223 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9001.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 61.0 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 . 17 7.6 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 . 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 3 0 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.8 -3.6 9.2 10.9 2 17 A V B +A 171 0A 12 169,-3.1 169,-1.7 1,-0.2 123,-0.1 -0.864 360.0 8.7 -99.8 128.7 -7.3 10.3 11.1 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.712 101.2 123.6 82.5 16.5 -8.3 13.3 8.9 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.108 53.4-117.9 -99.0-161.1 -5.0 13.5 7.0 5 20 A Y E -B 137 0B 101 132,-2.4 132,-2.7 -3,-0.1 2,-0.3 -0.947 36.2 -86.3-139.1 153.1 -3.9 13.4 3.4 6 21 A T E -B 136 0B 76 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.494 35.7-151.0 -61.3 119.1 -1.7 11.2 1.3 7 22 A a - 0 0 17 128,-2.6 -1,-0.2 -2,-0.3 129,-0.1 0.866 34.3-117.8 -60.6 -39.4 1.7 12.6 1.7 8 23 A G > - 0 0 27 127,-0.5 3,-1.6 4,-0.0 4,-0.3 0.126 47.2 -53.7 98.8 140.6 3.0 11.6 -1.7 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.194 117.9 -11.6 -58.7 125.8 5.9 9.1 -2.2 10 25 A N T 3 S+ 0 0 41 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.731 90.7 126.6 57.8 32.8 9.1 9.8 -0.4 11 26 A T S < S+ 0 0 82 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.556 76.7 47.0 -86.2 -12.0 8.0 13.4 0.6 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.6 1,-0.1 -1,-0.2 -0.702 73.0 171.0-129.1 72.2 8.8 12.5 4.2 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.601 70.7 58.4 -69.7 -13.1 12.2 10.9 3.8 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.456 82.3 111.1 -91.2 -7.2 13.1 10.6 7.5 15 30 A Q E < -J 28 0C 5 -3,-1.6 36,-0.5 13,-0.2 37,-0.3 -0.517 49.0-169.6 -73.6 134.5 10.0 8.5 8.2 16 31 A V E -JK 27 50C 1 11,-2.2 11,-1.1 -2,-0.3 2,-0.5 -0.898 18.1-141.7-123.3 148.0 10.6 4.9 9.0 17 32 A S E -JK 26 49C 1 32,-2.4 32,-3.5 -2,-0.3 2,-0.6 -0.961 13.5-146.9-107.6 128.3 8.4 1.8 9.4 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.7 -2,-0.5 7,-1.2 -0.878 26.3-170.3 -93.3 120.9 9.2 -0.7 12.2 19 34 A N E +JK 23 47C 17 28,-2.8 28,-2.6 -2,-0.6 4,-0.2 -0.965 33.3 167.0-125.1 129.2 8.4 -4.1 11.0 20 37 A S S S- 0 0 34 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.425 96.4 -49.1-125.8 55.4 8.1 -7.5 12.6 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.384 139.8 33.6 90.9 -4.0 6.4 -9.3 9.8 22 39 A Y S S- 0 0 128 -4,-0.0 -2,-2.2 0, 0.0 2,-0.4 -0.911 101.1 -86.6-170.1 156.0 3.9 -6.4 9.7 23 40 A H E +J 19 0C 30 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.552 50.7 156.9 -69.9 128.2 4.1 -2.7 10.3 24 41 A F E + 0 0 30 -6,-2.7 2,-0.3 1,-0.4 151,-0.2 0.572 57.5 6.8-127.3 -16.2 3.6 -1.9 14.0 25 42 A b E -J 18 0C 7 -7,-1.2 -7,-2.9 151,-0.1 -1,-0.4 -0.999 60.4-124.6-160.0 158.8 5.2 1.5 14.7 26 43 A G E +J 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.435 25.9 175.8 -95.9 178.3 6.8 4.5 13.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.2 -2,-0.1 2,-0.4 -0.960 24.5-116.9-170.3 172.7 10.1 6.1 13.8 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.5 -2,-0.3 2,-0.5 -0.991 19.1-130.5-128.3 134.9 12.4 8.9 12.6 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.1 -2,-0.4 6,-0.2 -0.719 27.1 173.2 -81.8 122.9 15.9 8.6 11.0 30 47 A I - 0 0 20 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.607 68.5 -10.1-114.2 -11.0 18.2 11.0 12.8 31 48 A N S S- 0 0 55 3,-1.2 3,-0.5 70,-0.1 -1,-0.3 -0.888 91.8 -76.9-158.0-168.7 21.5 10.0 11.2 32 49 A S S S+ 0 0 41 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.678 126.4 29.5 -76.7 -8.2 22.5 7.1 9.0 33 50 A Q S S+ 0 0 61 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.391 109.5 69.3-126.0 5.5 22.7 4.5 11.7 34 51 A W E - M 0 89C 9 -3,-0.5 -4,-2.5 55,-0.2 -3,-1.2 -0.976 49.5-169.9-135.6 140.9 20.1 5.6 14.3 35 52 A V E -LM 29 88C 0 53,-2.3 53,-3.0 -2,-0.4 2,-0.5 -0.927 14.4-144.2-118.2 139.4 16.3 5.9 14.6 36 53 A V E +LM 28 87C 0 -8,-2.5 -8,-2.3 -2,-0.3 2,-0.2 -0.932 35.6 144.9-103.3 130.9 14.2 7.6 17.3 37 54 A S E - M 0 86C 0 49,-2.9 49,-2.1 -2,-0.5 2,-0.3 -0.690 49.6 -66.5-144.0-164.6 10.9 5.9 18.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.2 -0.768 30.2-133.2 -96.8 140.3 8.7 5.4 21.2 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.835 107.8 62.2 -56.2 -38.2 9.7 3.2 24.2 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.613 93.5 65.1 -72.2 -4.9 6.3 1.6 24.0 41 58 A b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.443 77.0 132.0 -87.9 -3.4 7.2 0.3 20.5 42 59 A Y < + 0 0 128 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.1 -0.208 22.4 133.7 -54.5 130.9 9.9 -1.8 22.0 43 60 A K - 0 0 56 -2,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.985 51.1-101.3-159.2 171.4 10.2 -5.4 20.9 44 61 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.564 96.0 39.9 -86.8 158.4 12.7 -8.0 19.7 45 62 A G S S+ 0 0 65 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.910 75.5 172.2 76.0 39.1 13.1 -8.9 16.1 46 63 A I - 0 0 11 -3,-0.3 21,-2.4 21,-0.1 2,-0.5 -0.727 17.6-169.0 -89.8 129.1 12.7 -5.4 14.7 47 64 A Q E -KN 19 66C 52 -28,-2.6 -28,-2.8 -2,-0.5 2,-0.5 -0.960 16.5-142.2-105.6 127.3 13.4 -4.7 11.0 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.8 -2,-0.5 2,-0.6 -0.761 10.9-157.9 -88.8 129.7 13.6 -1.0 10.1 49 66 A R E -KN 17 64C 49 -32,-3.5 -32,-2.4 -2,-0.5 3,-0.3 -0.932 12.8-176.1-114.5 114.2 12.1 -0.1 6.7 50 67 A L E +KN 16 63C 2 13,-2.8 13,-2.1 -2,-0.6 -34,-0.1 -0.668 60.8 27.5-102.8 152.2 13.4 3.1 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 83.8 154.0 72.2 18.0 12.2 4.8 1.9 52 70 A E + 0 0 10 -37,-0.3 -42,-0.3 -3,-0.3 -1,-0.2 -0.505 23.0 151.5 -83.0 146.4 8.7 3.4 2.1 53 71 A D S S+ 0 0 16 1,-0.3 2,-0.8 4,-0.2 -1,-0.2 0.359 82.7 33.9-123.5 -77.5 5.5 4.7 0.6 54 72 A N S > S- 0 0 24 80,-0.2 3,-0.9 1,-0.2 -1,-0.3 -0.733 72.0-166.1 -77.9 110.4 3.3 1.7 -0.0 55 73 A I T 3 S+ 0 0 27 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.538 84.3 53.2 -76.8 -6.5 4.3 -0.7 2.9 56 74 A N T 3 S+ 0 0 113 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.528 106.1 54.2-105.5 -5.9 2.7 -3.6 1.2 57 75 A V S < S- 0 0 72 -3,-0.9 2,-0.8 76,-0.2 -4,-0.2 -0.989 77.2-127.9-128.6 134.0 4.4 -3.4 -2.2 58 76 A V + 0 0 117 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.726 40.8 160.7 -79.5 114.9 8.1 -3.3 -3.2 59 77 A E - 0 0 102 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.570 53.4 -88.3-111.3 -13.1 8.1 -0.2 -5.4 60 78 A G S S+ 0 0 33 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.118 101.6 62.4 105.1 153.6 11.8 0.7 -5.4 61 79 A N S S+ 0 0 72 1,-0.3 2,-0.2 -2,-0.1 -9,-0.0 0.254 71.3 133.0 78.4 -2.4 13.8 3.0 -3.0 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.445 36.1-168.8 -71.6 144.0 13.2 0.8 0.0 63 81 A Q E -N 50 0C 36 -13,-2.1 -13,-2.8 -2,-0.2 2,-0.6 -0.983 5.1-161.1-128.8 126.3 16.0 -0.3 2.3 64 82 A F E +N 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.933 17.8 172.6-106.1 120.6 15.3 -3.0 4.9 65 83 A I E -N 48 0C 12 -17,-2.8 -17,-3.3 -2,-0.6 2,-0.1 -0.990 28.3-125.6-135.0 128.6 17.8 -3.0 7.7 66 84 A S E -N 47 0C 54 -2,-0.4 25,-2.9 -19,-0.2 2,-0.4 -0.436 27.4-115.5 -68.7 146.7 17.8 -5.0 10.9 67 85 A A E -O 90 0C 22 -21,-2.4 23,-0.3 23,-0.2 -21,-0.1 -0.647 21.9-166.5 -72.2 130.4 18.0 -3.3 14.2 68 86 A S E S- 0 0 63 21,-3.6 2,-0.3 -2,-0.4 22,-0.2 0.806 72.4 -0.7 -90.9 -28.3 21.2 -4.2 16.0 69 87 A K E -O 89 0C 87 20,-1.3 20,-2.8 2,-0.0 2,-0.4 -0.987 57.5-151.8-153.8 153.0 20.1 -2.8 19.4 70 88 A S E -O 88 0C 32 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.993 10.9-160.9-124.5 128.2 17.2 -1.0 20.9 71 89 A I E -O 87 0C 33 16,-3.5 16,-2.2 -2,-0.4 2,-0.2 -0.879 3.9-164.0-118.3 99.3 17.7 1.4 23.8 72 90 A V E -O 86 0C 46 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.534 40.9 -93.4 -74.8 141.7 14.6 2.2 25.9 73 91 A H > - 0 0 23 12,-2.1 3,-2.0 10,-0.3 -1,-0.1 -0.367 33.7-133.3 -58.0 131.4 14.9 5.3 28.1 74 92 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.767 105.2 48.3 -63.7 -25.2 16.0 3.8 31.5 75 93 A S T 3 S+ 0 0 77 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.149 79.5 137.5 -94.0 12.6 13.3 5.9 33.4 76 94 A Y < - 0 0 56 -3,-2.0 2,-0.5 9,-0.1 7,-0.2 -0.485 41.0-155.2 -59.8 132.8 10.5 5.0 31.0 77 95 A N B >> -P 82 0D 62 5,-2.0 4,-2.9 -2,-0.2 5,-0.5 -0.960 9.7-160.8-117.5 116.2 7.4 4.3 33.0 78 96 A S T 45S+ 0 0 85 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.709 90.8 51.4 -70.1 -26.9 4.8 1.9 31.3 79 97 A N T 45S+ 0 0 146 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.863 125.2 24.0 -69.9 -47.3 1.9 3.1 33.5 80 98 A T T 45S- 0 0 69 2,-0.1 -2,-0.2 -3,-0.1 77,-0.1 0.600 93.2-134.0-103.7 -15.3 2.4 6.8 33.0 81 99 A L T ><5 + 0 0 35 -4,-2.9 3,-0.9 1,-0.3 2,-0.2 0.556 48.8 156.9 70.3 14.9 4.2 6.8 29.6 82 100 A N B 3 < +P 77 0D 34 -5,-0.5 -5,-2.0 1,-0.3 -1,-0.3 -0.522 64.6 18.5 -64.6 135.0 6.7 9.3 30.9 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.889 79.6 175.7 63.0 44.0 10.0 9.2 29.0 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.496 33.9 111.1 -81.7 80.8 8.4 7.4 26.1 85 103 A I - 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