==== 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/HYDROLASE INHIBITOR 24-NOV-00 1G9I . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR G.ZHU,Q.HUANG,Y.ZHU,Y.LI,C.CHI,Y.TANG . 245 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 4 1.6 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 . 29 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.1 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 . 4 3 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 0 1 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 E I 0 0 2 0, 0.0 2,-0.5 0, 0.0 171,-0.2 0.000 360.0 360.0 360.0 125.9 12.0 -5.2 77.0 2 17 E V B +A 171 0A 10 169,-3.3 169,-2.3 1,-0.2 123,-0.1 -0.943 360.0 6.3-107.3 124.3 8.3 -5.0 76.0 3 18 E G S S+ 0 0 36 -2,-0.5 -1,-0.2 121,-0.5 167,-0.1 0.517 103.0 117.5 84.6 5.0 7.4 -7.1 72.9 4 19 E G - 0 0 29 167,-0.2 2,-0.3 -3,-0.1 134,-0.2 0.032 57.1-122.5 -86.1-156.4 10.8 -8.7 72.7 5 20 E Y E -B 137 0B 105 132,-2.9 132,-3.5 -3,-0.1 2,-0.6 -0.890 35.8 -77.5-144.8 166.9 11.7 -12.4 73.0 6 21 E T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.623 37.7-150.1 -73.0 118.7 13.9 -14.6 75.1 7 22 E a - 0 0 15 128,-1.8 -1,-0.2 -2,-0.6 129,-0.1 0.884 37.8-113.8 -53.7 -45.9 17.5 -14.1 73.7 8 23 E G > - 0 0 26 127,-0.5 3,-2.2 -3,-0.1 4,-0.3 0.095 48.1 -56.3 109.9 132.1 18.6 -17.5 74.7 9 24 E A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.116 119.0 -11.6 -45.4 122.0 21.3 -18.2 77.3 10 25 E N T 3 S+ 0 0 35 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.601 91.8 125.7 60.9 19.8 24.6 -16.3 76.5 11 26 E T S < S+ 0 0 87 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.589 75.2 50.3 -81.2 -9.9 23.6 -15.4 73.0 12 27 E V S > S+ 0 0 6 -4,-0.3 3,-2.2 87,-0.1 -1,-0.3 -0.556 73.4 176.1-125.2 67.7 24.3 -11.8 73.8 13 28 E P T 3 S+ 0 0 34 0, 0.0 88,-1.6 0, 0.0 38,-0.2 0.527 71.9 58.1 -51.5 -13.6 27.8 -12.2 75.3 14 29 E Y T 3 S+ 0 0 20 86,-0.2 15,-2.3 88,-0.1 2,-0.3 0.556 78.2 108.5 -97.5 -8.4 28.5 -8.4 75.7 15 30 E Q E < -K 28 0C 6 -3,-2.2 36,-0.6 13,-0.2 37,-0.4 -0.530 47.2-174.0 -72.6 126.0 25.5 -7.7 78.0 16 31 E V E -KL 27 50C 2 11,-2.0 11,-1.4 -2,-0.3 2,-0.5 -0.889 18.7-134.8-118.4 152.4 26.3 -7.0 81.6 17 32 E S E -KL 26 49C 2 32,-2.2 32,-2.7 -2,-0.3 2,-0.8 -0.942 12.6-140.7-109.5 122.0 23.9 -6.5 84.5 18 33 E L E -KL 25 48C 0 7,-2.4 6,-2.7 -2,-0.5 7,-1.1 -0.770 31.3-174.4 -84.1 112.1 24.6 -3.6 86.9 19 34 E N E +KL 23 47C 17 28,-3.2 28,-2.7 -2,-0.8 4,-0.2 -0.867 33.5 163.7-115.9 142.0 23.8 -5.0 90.3 20 37 E S S S- 0 0 34 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.357 96.7 -47.9-146.3 52.5 23.7 -3.4 93.8 21 38 E G S S+ 0 0 73 1,-0.0 2,-0.3 26,-0.0 -2,-0.1 0.493 139.9 33.0 89.3 5.4 21.7 -6.2 95.6 22 39 E Y S S- 0 0 101 -4,-0.0 -2,-2.0 0, 0.0 2,-0.6 -0.893 101.2 -87.4-178.0 155.4 19.3 -6.2 92.7 23 40 E H E +K 19 0C 18 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.700 50.9 159.1 -78.0 120.9 19.5 -5.5 88.9 24 41 E F E + 0 0 3 -6,-2.7 213,-1.0 -2,-0.6 2,-0.3 0.756 58.4 3.3-112.2 -36.0 19.1 -1.8 88.3 25 42 E b E -K 18 0C 0 -7,-1.1 -7,-2.4 211,-0.2 -1,-0.3 -0.863 63.7-121.7-143.0 174.7 20.6 -1.1 84.9 26 43 E G E +K 17 0C 1 151,-3.9 12,-0.4 -2,-0.3 2,-0.3 -0.631 25.9 174.9-113.5 173.8 22.2 -2.7 81.9 27 44 E G E -K 16 0C 0 -11,-1.4 -11,-2.0 -2,-0.2 2,-0.4 -0.953 22.7-126.1-163.9 177.4 25.6 -2.3 80.2 28 45 E S E -KM 15 36C 0 8,-2.3 8,-3.1 -2,-0.3 2,-0.5 -0.996 21.0-126.1-140.7 137.6 27.8 -3.7 77.5 29 46 E L E + M 0 35C 0 -15,-2.3 74,-2.4 -2,-0.4 6,-0.2 -0.769 23.9 178.2 -83.7 125.3 31.3 -4.9 77.8 30 47 E I E S- 0 0 17 4,-2.1 2,-0.3 -2,-0.5 5,-0.2 0.625 70.9 -10.2-100.6 -18.5 33.5 -3.1 75.2 31 48 E N E > S- M 0 34C 50 3,-1.4 3,-0.9 70,-0.1 -1,-0.3 -0.953 89.0 -74.8-164.2 176.6 36.7 -4.9 76.4 32 49 E S T 3 S+ 0 0 47 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.681 127.8 23.7 -57.1 -22.3 38.0 -7.1 79.2 33 50 E Q T 3 S+ 0 0 61 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.340 112.4 71.9-127.3 6.6 38.2 -4.3 81.8 34 51 E W E < -MN 31 89C 11 -3,-0.9 -4,-2.1 55,-0.2 -3,-1.4 -0.980 49.7-171.9-135.1 139.1 35.7 -1.7 80.6 35 52 E V E -MN 29 88C 0 53,-2.1 53,-2.5 -2,-0.4 2,-0.4 -0.898 13.4-145.5-123.7 147.3 31.9 -1.5 80.4 36 53 E V E +MN 28 87C 0 -8,-3.1 -8,-2.3 -2,-0.3 2,-0.3 -0.943 33.9 143.2-114.7 135.7 29.7 1.2 78.7 37 54 E S E - N 0 86C 0 49,-2.5 49,-3.2 -2,-0.4 2,-0.3 -0.847 51.3 -65.7-151.7-172.7 26.4 2.1 80.3 38 55 E A > - 0 0 0 -12,-0.4 3,-1.8 47,-0.3 47,-0.2 -0.653 31.6-132.6 -89.0 142.7 24.2 5.2 80.8 39 56 E A G > S+ 0 0 4 -2,-0.3 3,-1.3 1,-0.3 -1,-0.1 0.812 106.9 62.3 -62.4 -28.6 25.3 8.2 83.0 40 57 E H G 3 S+ 0 0 11 1,-0.2 -1,-0.3 41,-0.1 137,-0.1 0.369 92.6 66.2 -79.1 5.3 21.8 8.1 84.7 41 58 E b G < S+ 0 0 5 -3,-1.8 -1,-0.2 195,-0.1 -2,-0.2 0.486 76.0 127.5 -99.0 -9.7 22.6 4.6 86.0 42 59 E Y < + 0 0 121 -3,-1.3 2,-0.3 -4,-0.2 -3,-0.0 -0.226 21.8 133.4 -56.4 138.4 25.4 5.9 88.2 43 60 E K - 0 0 53 -2,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.937 53.7 -85.0-172.4 163.3 25.5 5.0 91.9 44 61 E S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.388 100.9 28.5 -78.5 161.5 28.1 3.8 94.4 45 62 E G S S+ 0 0 67 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.939 74.9 177.5 55.6 55.1 28.9 0.1 95.0 46 63 E I - 0 0 6 -3,-0.3 21,-2.8 21,-0.1 2,-0.5 -0.739 13.3-161.5 -91.3 130.0 28.1 -1.1 91.5 47 64 E Q E -LO 19 66C 51 -28,-2.7 -28,-3.2 -2,-0.4 2,-0.6 -0.968 10.7-143.0-111.9 131.5 28.8 -4.8 90.9 48 65 E V E -LO 18 65C 0 17,-4.0 17,-2.7 -2,-0.5 2,-0.7 -0.890 11.2-162.1 -97.5 118.6 29.1 -5.9 87.3 49 66 E R E -LO 17 64C 45 -32,-2.7 -32,-2.2 -2,-0.6 3,-0.4 -0.882 11.8-173.8-106.3 108.8 27.6 -9.3 86.6 50 67 E L E +LO 16 63C 1 13,-2.9 13,-2.0 -2,-0.7 -34,-0.1 -0.729 60.5 31.5-100.9 151.9 28.9 -10.8 83.3 51 69 E G S S+ 0 0 5 -36,-0.6 -1,-0.2 -2,-0.3 2,-0.2 0.704 83.9 154.2 77.5 24.8 27.7 -14.0 81.6 52 70 E E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.4 -1,-0.2 -0.482 24.1 147.4 -90.1 155.2 24.2 -13.7 82.9 53 71 E D S S+ 0 0 17 1,-0.3 2,-0.8 4,-0.2 -1,-0.2 0.202 82.7 37.3-140.1 -74.1 20.9 -15.1 81.5 54 72 E N - 0 0 24 80,-0.2 -1,-0.3 1,-0.2 80,-0.2 -0.746 69.0-169.1 -87.2 110.4 18.9 -15.8 84.7 55 73 E I S S+ 0 0 31 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.674 83.6 53.2 -73.6 -15.6 19.8 -13.0 87.0 56 74 E N S S+ 0 0 109 77,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.807 107.9 49.4 -88.8 -32.2 18.0 -14.7 90.0 57 75 E V S S- 0 0 78 76,-0.1 2,-0.7 2,-0.0 -4,-0.2 -0.803 75.3-130.4-112.3 148.8 19.8 -18.1 89.8 58 76 E V + 0 0 108 -2,-0.3 3,-0.1 1,-0.1 -3,-0.1 -0.886 38.1 159.5 -93.3 119.3 23.5 -19.0 89.5 59 77 E E - 0 0 102 -2,-0.7 -1,-0.1 1,-0.3 -2,-0.0 0.093 56.6 -79.9-131.1 26.3 23.7 -21.4 86.6 60 78 E G S S+ 0 0 38 1,-0.0 -1,-0.3 0, 0.0 3,-0.1 0.119 103.6 61.2 88.8 148.4 27.4 -21.3 85.6 61 79 E N + 0 0 63 1,-0.3 -9,-0.1 -3,-0.1 2,-0.1 0.224 69.4 131.7 85.6 -11.8 29.3 -18.8 83.4 62 80 E E - 0 0 34 -13,-0.0 2,-0.4 -11,-0.0 -1,-0.3 -0.347 36.9-166.7 -71.4 152.3 28.7 -15.8 85.6 63 81 E Q E -O 50 0C 31 -13,-2.0 -13,-2.9 -3,-0.1 2,-0.6 -0.980 5.8-158.3-140.4 119.1 31.5 -13.5 86.6 64 82 E F E +O 49 0C 88 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.958 21.4 168.2-102.8 116.5 30.8 -11.1 89.4 65 83 E I E -O 48 0C 11 -17,-2.7 -17,-4.0 -2,-0.6 2,-0.3 -0.994 28.6-127.9-131.1 138.7 33.3 -8.2 89.3 66 84 E S E -O 47 0C 54 -2,-0.4 25,-2.6 -19,-0.3 -19,-0.2 -0.625 28.0-106.3 -88.7 145.9 33.0 -4.9 91.2 67 85 E A E -P 90 0C 21 -21,-2.8 23,-0.2 -2,-0.3 3,-0.1 -0.505 23.8-166.1 -67.9 129.0 33.2 -1.5 89.6 68 86 E S E S- 0 0 59 21,-3.4 2,-0.2 1,-0.4 22,-0.2 0.630 74.4 -16.1 -89.4 -18.1 36.6 0.0 90.4 69 87 E K E -P 89 0C 85 20,-1.1 20,-2.5 -23,-0.1 2,-0.6 -0.838 55.9-138.5 178.5 143.6 35.3 3.4 89.2 70 88 E S E -P 88 0C 28 -2,-0.2 2,-1.1 18,-0.2 18,-0.2 -0.954 15.5-159.9-117.2 109.8 32.4 4.9 87.2 71 89 E I E -P 87 0C 31 16,-2.8 16,-1.9 -2,-0.6 2,-0.1 -0.743 11.4-164.8 -93.3 89.2 33.4 7.7 84.8 72 90 E V E -P 86 0C 44 -2,-1.1 14,-0.2 14,-0.2 12,-0.1 -0.437 36.9 -90.9 -71.2 147.0 30.3 9.7 84.0 73 91 E H > - 0 0 23 12,-1.7 3,-2.9 10,-0.3 -1,-0.1 -0.471 32.2-132.2 -63.2 123.1 30.5 12.0 81.0 74 92 E P T 3 S+ 0 0 106 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.758 105.2 48.3 -45.6 -33.4 31.6 15.4 82.3 75 93 E S T 3 S+ 0 0 71 8,-0.1 7,-0.1 2,-0.1 -2,-0.1 0.163 77.9 137.4 -99.0 18.9 28.8 17.1 80.4 76 94 E Y < - 0 0 42 -3,-2.9 2,-0.4 7,-0.1 7,-0.2 -0.385 37.5-159.0 -65.2 140.4 26.0 14.9 81.4 77 95 E N B >> -Q 82 0D 71 5,-1.6 4,-3.0 1,-0.1 5,-0.5 -0.956 11.2-155.9-128.5 114.4 22.8 16.8 82.2 78 96 E S T 45S+ 0 0 65 -2,-0.4 164,-0.2 1,-0.2 -1,-0.1 0.671 91.7 49.9 -60.2 -25.8 20.2 15.2 84.4 79 97 E N T 45S+ 0 0 110 1,-0.1 -1,-0.2 3,-0.1 163,-0.1 0.940 124.7 23.5 -80.7 -49.3 17.3 17.3 83.0 80 98 E T T 45S- 0 0 51 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.726 92.9-136.6 -86.8 -26.8 17.9 16.9 79.3 81 99 E L T ><5 + 0 0 1 -4,-3.0 3,-1.0 1,-0.3 2,-0.2 0.719 46.7 158.8 71.7 23.5 19.7 13.6 79.6 82 100 E N B 3 < +Q 77 0D 34 -5,-0.5 -5,-1.6 1,-0.3 -1,-0.3 -0.564 64.4 21.1 -76.6 141.2 22.2 14.9 77.0 83 101 E N T 3 S+ 0 0 20 -2,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.808 79.8 173.9 68.3 33.7 25.5 13.1 77.1 84 102 E D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.1 -1,-0.2 -0.474 32.2 115.0 -75.5 80.7 23.9 10.2 78.8 85 103 E I - 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