==== 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 1TGC . 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) . 9261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 73 32.7 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 . 4 1.8 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 . 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 1 2 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 4 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 114.4 51.9 14.8 49.4 2 17 A V B +A 171 0A 11 169,-3.1 169,-2.3 1,-0.2 123,-0.1 -0.828 360.0 9.2 -93.8 127.7 54.0 14.8 52.6 3 18 A G S S+ 0 0 41 -2,-0.5 -1,-0.2 121,-0.4 2,-0.1 0.912 102.5 96.6 73.7 51.0 55.5 11.5 53.8 4 19 A G - 0 0 45 -3,-0.4 2,-0.3 134,-0.1 134,-0.2 -0.092 62.2-110.3-130.1-133.3 54.8 9.1 50.9 5 20 A Y E -B 137 0B 98 132,-1.6 132,-2.7 -2,-0.1 2,-0.5 -0.962 38.7 -72.6-165.3 167.2 56.6 7.8 47.9 6 21 A T E -B 136 0B 83 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.612 36.9-150.6 -76.1 115.1 56.8 7.9 44.1 7 22 A a - 0 0 15 128,-1.7 -1,-0.2 -2,-0.5 129,-0.1 0.727 40.4-111.7 -47.4 -42.8 53.8 6.0 42.7 8 23 A G > - 0 0 27 127,-0.5 3,-1.6 2,-0.1 4,-0.3 0.239 45.5 -61.2 99.5 134.5 55.5 4.9 39.6 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.301 117.0 -5.8 -49.6 126.0 54.6 6.2 36.1 10 25 A N T 3 S+ 0 0 43 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.533 91.7 122.0 61.7 22.4 51.1 5.4 35.0 11 26 A T S < S+ 0 0 91 -3,-1.6 -2,-0.1 1,-0.2 3,-0.1 0.565 75.7 50.2 -81.9 -14.4 50.2 3.2 38.0 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-1.7 1,-0.1 -1,-0.2 -0.784 72.2 174.3-124.0 71.3 47.3 5.5 38.8 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-2.3 0, 0.0 38,-0.2 0.569 72.9 55.9 -67.9 -10.3 45.6 5.7 35.4 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.3 88,-0.1 2,-0.2 0.430 80.1 116.8 -96.1 -7.8 42.6 7.7 36.6 15 30 A Q E < -J 28 0C 5 -3,-1.7 36,-0.6 13,-0.2 2,-0.4 -0.478 46.8-167.1 -66.8 131.8 44.7 10.5 38.0 16 31 A V E -JK 27 50C 0 11,-2.4 11,-1.6 -2,-0.2 2,-0.5 -0.961 15.5-146.7-122.2 144.2 44.2 13.8 36.2 17 32 A S E -JK 26 49C 0 32,-2.7 32,-3.1 -2,-0.4 2,-0.5 -0.929 12.4-147.3-105.5 130.2 46.1 17.1 36.3 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.2 -0.879 21.7-166.0 -97.9 119.7 44.1 20.3 35.9 19 34 A N E +JK 23 47C 25 28,-3.1 28,-2.8 -2,-0.5 4,-0.2 -0.970 29.1 168.1-115.8 128.4 46.2 22.9 34.1 20 37 A S S S- 0 0 30 2,-2.9 3,-0.1 -2,-0.5 26,-0.1 -0.382 95.3 -49.3-125.8 47.2 45.7 26.6 33.7 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.242 140.1 26.4 97.8 -8.5 49.1 27.5 32.2 22 39 A Y S S- 0 0 126 -4,-0.0 -2,-2.9 0, 0.0 2,-0.5 -0.939 104.5 -76.4-167.9 165.7 50.4 25.4 35.1 23 40 A H E +J 19 0C 38 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.601 53.4 154.9 -77.4 120.6 49.3 22.6 37.4 24 41 A F E + 0 0 40 -6,-2.4 2,-0.3 -2,-0.5 153,-0.2 0.643 58.1 3.6-120.3 -24.3 46.9 23.8 40.0 25 42 A b E -J 18 0C 5 -7,-1.2 -7,-3.1 151,-0.1 -1,-0.4 -0.981 60.1-123.0-153.9 168.0 44.7 20.9 41.0 26 43 A G E +J 17 0C 0 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.539 26.8 172.0-100.1-179.5 44.1 17.2 40.7 27 44 A G E -J 16 0C 0 -11,-1.6 -11,-2.4 -2,-0.2 2,-0.4 -0.957 25.6-112.1-172.3-180.0 41.1 15.2 39.6 28 45 A S E -JL 15 36C 1 8,-2.5 8,-2.8 -2,-0.3 2,-0.5 -0.996 19.9-130.2-128.9 135.8 39.7 11.8 38.7 29 46 A L E + L 0 35C 0 -15,-2.3 74,-2.7 -2,-0.4 6,-0.2 -0.607 26.4 173.0 -80.5 115.8 38.5 10.4 35.4 30 47 A I E - 0 0 18 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.717 68.9 -12.5-104.0 -15.9 35.1 8.8 36.0 31 48 A N E > S- L 0 34C 55 3,-1.3 3,-1.0 70,-0.1 -1,-0.4 -0.896 87.8 -77.2-166.0 176.3 34.3 8.0 32.3 32 49 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.3 1,-0.3 60,-0.1 0.659 128.4 30.9 -54.5 -23.1 35.7 9.0 28.9 33 50 A Q T 3 S+ 0 0 78 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.432 110.5 68.0-115.7 -7.7 34.0 12.5 29.0 34 51 A W E < -LM 31 89C 7 -3,-1.0 -4,-2.4 55,-0.2 -3,-1.3 -0.980 46.5-172.8-129.3 143.9 33.9 13.4 32.7 35 52 A V E -LM 29 88C 0 53,-2.8 53,-2.9 -2,-0.4 2,-0.4 -0.957 13.1-149.2-122.8 141.7 36.3 14.4 35.6 36 53 A V E +LM 28 87C 1 -8,-2.8 -8,-2.5 -2,-0.4 2,-0.2 -0.906 31.4 145.0-111.4 135.1 35.5 14.9 39.2 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.3 -2,-0.4 2,-0.3 -0.760 50.8 -65.5-143.1-168.9 37.5 17.4 41.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.3 47,-0.3 47,-0.3 -0.655 33.3-129.0 -92.2 148.3 37.0 19.8 44.2 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.823 108.7 64.5 -64.7 -29.5 34.8 22.9 43.9 40 57 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.672 91.0 68.9 -72.7 -3.1 37.6 25.0 45.3 41 58 A b G < S+ 0 0 2 -3,-1.3 -1,-0.3 -15,-0.1 2,-0.2 0.294 72.5 135.8 -90.3 8.2 39.5 24.0 42.1 42 59 A Y < + 0 0 140 -3,-2.0 2,-0.3 -5,-0.0 -3,-0.1 -0.418 20.1 144.8 -63.3 129.7 37.1 26.1 40.0 43 60 A K - 0 0 76 -2,-0.2 3,-0.4 3,-0.0 2,-0.2 -0.952 46.5-112.1-148.0 162.8 38.7 28.2 37.3 44 61 A S S S+ 0 0 107 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.557 95.1 28.9 -89.6 154.2 37.9 29.3 33.8 45 62 A G S S+ 0 0 65 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.863 78.1 176.6 60.3 53.1 39.9 27.9 30.9 46 63 A I - 0 0 10 -3,-0.4 21,-2.3 -26,-0.1 2,-0.5 -0.603 19.0-158.9 -80.6 138.8 41.0 24.6 32.3 47 64 A Q E -KN 19 66C 51 -28,-2.8 -28,-3.1 -2,-0.3 2,-0.5 -0.962 14.4-142.7-113.3 128.0 43.0 22.1 30.3 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.9 -2,-0.5 2,-0.6 -0.844 11.5-158.1 -95.0 122.6 42.7 18.5 31.6 49 66 A R E -KN 17 64C 52 -32,-3.1 -32,-2.7 -2,-0.5 3,-0.3 -0.962 11.6-174.3-111.4 112.7 45.9 16.4 31.4 50 67 A L E +KN 16 63C 1 13,-2.8 13,-2.1 -2,-0.6 -34,-0.1 -0.739 61.8 26.2-102.8 154.1 45.6 12.7 31.4 51 69 A G S S+ 0 0 6 -36,-0.6 2,-0.3 -2,-0.3 10,-0.3 0.752 85.6 154.3 65.4 29.2 48.2 10.0 31.4 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.643 23.4 153.6 -83.2 152.1 50.7 12.2 33.2 53 71 A D S S+ 0 0 16 1,-0.4 2,-0.8 -2,-0.3 -1,-0.1 0.460 79.8 32.7-130.2 -70.1 53.6 11.4 35.5 54 72 A N S > S- 0 0 30 80,-0.2 3,-0.9 3,-0.2 -1,-0.4 -0.732 71.8-160.3 -84.3 110.6 56.1 14.2 35.2 55 73 A I T 3 S+ 0 0 28 78,-2.2 -1,-0.1 -2,-0.8 79,-0.1 0.530 86.8 52.2 -71.5 -4.9 54.0 17.3 34.7 56 74 A N T 3 S+ 0 0 117 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.504 105.4 57.2-107.9 -8.8 56.9 19.3 33.2 57 75 A V S < S- 0 0 69 -3,-0.9 2,-0.7 76,-0.2 -4,-0.3 -0.988 78.6-125.5-128.6 136.0 58.1 16.8 30.6 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.701 32.3 173.4 -78.4 104.9 56.3 15.2 27.7 59 77 A E - 0 0 99 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.593 50.0-106.0 -99.3 -9.2 56.8 11.5 28.3 60 78 A G S S+ 0 0 55 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.236 100.7 80.8 115.7 -23.2 54.6 10.2 25.5 61 79 A N + 0 0 38 -10,-0.3 2,-0.1 38,-0.0 -9,-0.0 0.293 65.9 120.1 -97.2 1.4 51.4 8.9 27.2 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.424 43.7-163.1 -73.9 153.1 49.6 12.2 27.7 63 81 A Q E -N 50 0C 31 -13,-2.1 -13,-2.8 -2,-0.1 2,-0.7 -1.000 8.8-161.1-131.0 120.0 46.3 13.4 26.5 64 82 A F E +N 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.947 19.2 168.1-108.8 106.2 45.6 17.1 26.6 65 83 A I E -N 48 0C 19 -17,-2.9 -17,-3.2 -2,-0.7 2,-0.2 -0.992 31.4-126.2-126.3 129.5 42.0 18.0 26.4 66 84 A S E -N 47 0C 56 -2,-0.4 25,-2.7 -19,-0.2 26,-0.3 -0.461 27.4-120.9 -65.4 140.2 40.2 21.3 27.0 67 85 A A E -O 90 0C 24 -21,-2.3 23,-0.3 23,-0.2 3,-0.1 -0.550 21.7-169.0 -76.6 139.1 37.3 21.2 29.5 68 86 A S E + 0 0 70 21,-3.2 2,-0.3 1,-0.3 22,-0.2 0.569 67.6 13.8 -97.0 -26.3 34.1 22.4 27.9 69 87 A K E -O 89 0C 59 20,-1.3 20,-2.9 2,-0.0 2,-0.4 -0.956 56.1-159.2-157.5 134.5 32.0 22.7 31.1 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.976 6.7-166.9-121.6 138.4 32.4 22.9 34.9 71 89 A I E -O 87 0C 33 16,-3.1 16,-2.6 -2,-0.4 2,-0.3 -0.911 4.4-161.6-127.1 106.5 29.7 22.2 37.4 72 90 A V E -O 86 0C 48 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.599 39.8 -94.1 -81.6 138.7 30.2 23.2 41.0 73 91 A H > - 0 0 24 12,-2.4 3,-1.9 10,-0.3 -1,-0.1 -0.340 33.3-124.9 -54.3 128.2 27.8 21.4 43.5 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.713 107.5 44.7 -46.6 -33.3 24.8 23.7 44.1 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.1 2,-0.1 9,-0.1 0.126 77.2 141.5-107.9 20.1 25.3 23.7 47.9 76 94 A Y < - 0 0 57 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.402 33.7-163.2 -64.0 126.8 29.1 24.3 47.9 77 95 A N B >> -P 82 0D 66 5,-2.3 4,-2.1 -2,-0.1 5,-0.5 -0.975 7.1-165.2-115.4 104.1 30.0 26.6 50.7 78 96 A S T 45S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.595 86.9 58.0 -73.4 -6.9 33.4 28.1 50.2 79 97 A N T 45S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.916 122.9 21.5 -81.0 -46.2 33.6 29.3 53.8 80 98 A T T 45S- 0 0 70 2,-0.1 -2,-0.2 -3,-0.1 3,-0.1 0.503 96.7-130.8 -95.2 -11.7 33.1 25.8 55.3 81 99 A L T ><5 + 0 0 34 -4,-2.1 3,-1.0 1,-0.2 2,-0.2 0.576 51.3 158.8 57.7 22.0 34.2 23.8 52.3 82 100 A N B 3 < +P 77 0D 33 -5,-0.5 -5,-2.3 1,-0.3 -1,-0.2 -0.482 64.9 14.6 -74.0 130.6 31.0 21.8 52.8 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.838 80.1 178.6 66.0 41.7 30.0 20.0 49.5 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 -1,-0.2 -0.478 31.2 119.9 -73.3 74.8 33.4 20.6 48.0 85 103 A I - 0 0 0 -2,-2.1 -12,-2.4 -47,-0.3 2,-0.3 -0.993 34.5-179.8-145.7 141.3 32.8 18.8 44.7 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.5 -2,-0.3 2,-0.4 -0.993 16.9-143.7-143.8 137.9 32.9 19.8 41.0 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.5 -0.860 13.2-161.6-108.1 134.5 32.3 18.0 37.7 88 106 A I E -MO 35 70C 0 -53,-2.9 -53,-2.8 -2,-0.4 2,-0.4 -0.985 6.1-150.5-123.2 115.8 34.3 18.8 34.6 89 107 A K E -MO 34 69C 43 -20,-2.9 -21,-3.2 -2,-0.5 -20,-1.3 -0.780 17.2-130.3 -88.0 132.8 33.1 17.8 31.1 90 108 A L E - O 0 67C 1 -57,-3.0 -23,-0.2 -2,-0.4 3,-0.1 -0.536 6.9-136.6 -81.7 140.7 35.8 17.1 28.5 91 109 A K S S+ 0 0 153 -25,-2.7 2,-0.3 -2,-0.2 -24,-0.1 0.899 94.0 16.3 -66.7 -36.8 35.5 18.8 25.1 92 110 A S S S- 0 0 75 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.913 99.7 -92.8-130.2 152.1 36.4 15.6 23.3 93 111 A A - 0 0 52 -2,-0.3 -60,-0.2 1,-0.1 2,-0.2 -0.416 38.3-116.5 -65.4 145.0 36.4 12.1 24.8 94 112 A A - 0 0 8 -62,-3.3 2,-0.7 -2,-0.1 -1,-0.1 -0.469 24.0-121.9 -70.5 148.3 39.5 10.6 26.4 95 113 A S - 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