==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE ZYMOGEN (SERINE PROTEINASE) 17-MAR-86 2TGD . COMPND 2 MOLECULE: TRYPSINOGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.O.JONES,R.M.STROUD . 222 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.9 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 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 16 7.2 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 . 15 6.8 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 0 1 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 17 A V 0 0 30 0, 0.0 170,-0.1 0, 0.0 196,-0.1 0.000 360.0 360.0 360.0 140.7 14.9 39.4 35.6 2 18 A G + 0 0 36 194,-0.1 2,-0.1 169,-0.1 167,-0.1 -0.199 360.0 82.5-116.2-170.7 17.8 41.8 35.1 3 19 A G - 0 0 43 -2,-0.1 2,-0.3 132,-0.1 134,-0.3 -0.259 61.0 -99.3 95.2 179.8 20.5 42.8 32.5 4 20 A Y E -A 136 0A 92 132,-2.0 132,-3.1 -2,-0.1 -2,-0.0 -0.862 39.4 -64.0-132.3-178.6 20.2 44.9 29.5 5 21 A T E -A 135 0A 49 -2,-0.3 130,-0.2 130,-0.2 -1,-0.1 -0.221 46.6-152.7 -55.5 122.8 19.7 45.2 25.9 6 22 A a - 0 0 21 128,-2.2 -1,-0.1 -3,-0.0 129,-0.1 0.887 34.5 -98.1 -74.3 -50.7 22.8 43.7 24.4 7 23 A G > - 0 0 25 127,-0.4 3,-2.7 4,-0.0 4,-0.3 0.218 43.5 -80.5 126.4 117.0 23.3 45.3 21.1 8 24 A A T 3 S- 0 0 43 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.181 115.5 -0.4 -44.9 119.0 22.2 44.0 17.7 9 25 A N T 3 S+ 0 0 24 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.553 89.6 122.6 72.6 22.6 24.8 41.5 16.8 10 26 A T S < S+ 0 0 79 -3,-2.7 -2,-0.1 1,-0.2 -1,-0.1 0.528 75.6 49.0 -94.4 4.7 27.1 41.7 19.7 11 27 A V S > S+ 0 0 10 -4,-0.3 3,-2.8 87,-0.1 -1,-0.2 -0.596 70.5 176.6-133.2 65.8 26.8 38.1 20.5 12 28 A P T 3 S+ 0 0 36 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.619 73.4 57.1 -51.9 -23.5 27.4 36.6 17.1 13 29 A Y T 3 S+ 0 0 27 86,-0.2 15,-2.1 88,-0.1 2,-0.2 0.511 80.6 114.9 -92.9 11.3 27.3 33.0 18.2 14 30 A Q E < -I 27 0B 8 -3,-2.8 36,-0.6 13,-0.2 37,-0.4 -0.474 47.4-167.3 -69.6 140.7 23.8 33.3 19.7 15 31 A V E -IJ 26 49B 0 11,-2.6 11,-1.1 -2,-0.2 2,-0.4 -0.960 16.4-145.3-125.7 155.2 21.0 31.3 17.9 16 32 A S E -IJ 25 48B 0 32,-2.6 32,-3.1 -2,-0.4 2,-0.5 -0.881 11.7-150.4-103.9 135.8 17.3 31.3 18.0 17 33 A L E -IJ 24 47B 1 7,-3.3 6,-2.4 -2,-0.4 7,-1.0 -0.908 21.0-171.3-105.4 130.0 15.5 28.0 17.6 18 34 A N E +IJ 22 46B 26 28,-2.6 28,-2.0 -2,-0.5 4,-0.2 -0.980 30.3 174.2-129.1 129.2 12.1 28.5 15.9 19 37 A S S S- 0 0 30 2,-2.4 26,-0.1 -2,-0.4 3,-0.1 -0.435 97.4 -47.4-119.8 43.6 9.2 26.1 15.4 20 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.031 141.1 30.5 99.1 -5.0 6.9 28.9 14.0 21 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.925 105.6 -77.9-166.6 165.9 8.0 31.0 17.0 22 40 A H E +I 18 0B 36 -2,-0.3 -4,-0.3 -4,-0.2 3,-0.1 -0.526 52.0 159.9 -71.0 120.3 11.1 31.4 19.2 23 41 A F E - 0 0 35 -6,-2.4 2,-0.3 -2,-0.4 -5,-0.2 0.440 58.1 -3.0-120.8 -4.1 11.1 28.6 21.7 24 42 A b E -I 17 0B 8 -7,-1.0 -7,-3.3 151,-0.1 -1,-0.3 -0.984 61.5-120.2-178.6 162.2 14.8 28.3 22.9 25 43 A G E +I 16 0B 2 151,-2.5 12,-0.3 -2,-0.3 2,-0.3 -0.452 29.4 169.3-105.8 173.9 18.3 29.7 22.4 26 44 A G E -I 15 0B 0 -11,-1.1 -11,-2.6 -2,-0.2 2,-0.3 -0.927 25.9-110.6-173.7-175.0 21.5 28.0 21.4 27 45 A S E -IK 14 35B 1 8,-1.6 8,-2.2 -2,-0.3 2,-0.5 -0.990 22.1-120.5-141.8 135.2 25.1 28.6 20.3 28 46 A L E + K 0 34B 1 -15,-2.1 74,-2.9 -2,-0.3 6,-0.2 -0.561 28.5 176.2 -80.6 117.5 26.9 28.1 17.1 29 47 A I E - 0 0 24 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.677 67.6 -18.7 -88.5 -38.9 29.7 25.7 17.7 30 48 A N E > S- K 0 33B 52 3,-1.4 3,-1.2 70,-0.1 -1,-0.3 -0.928 87.5 -77.0-160.6 170.8 31.0 25.5 14.1 31 49 A S T 3 S+ 0 0 38 -2,-0.3 62,-2.5 1,-0.2 3,-0.1 0.536 130.2 33.8 -53.7 -14.4 29.5 26.3 10.8 32 50 A Q T 3 S+ 0 0 83 60,-0.2 57,-3.2 1,-0.2 2,-0.4 0.371 111.5 63.0-120.0 1.7 27.3 23.0 10.8 33 51 A W E < -KL 30 88B 6 -3,-1.2 -4,-2.6 55,-0.2 -3,-1.4 -0.985 47.9-174.2-141.4 144.1 26.5 22.5 14.5 34 52 A V E -KL 28 87B 0 53,-2.5 53,-3.7 -2,-0.4 2,-0.4 -0.862 13.8-146.3-124.9 148.9 24.7 24.1 17.3 35 53 A V E +KL 27 86B 3 -8,-2.2 -8,-1.6 -2,-0.3 2,-0.2 -0.917 30.4 143.8-119.9 144.2 24.4 23.2 21.0 36 54 A S E - L 0 85B 0 49,-2.5 49,-2.8 -2,-0.4 2,-0.3 -0.797 50.9 -62.4-153.9-172.8 21.4 23.7 23.1 37 55 A A > - 0 0 0 -12,-0.3 3,-1.4 47,-0.3 47,-0.3 -0.738 31.5-131.9 -83.1 151.5 19.5 22.0 26.0 38 56 A A G > S+ 0 0 4 -2,-0.3 3,-2.6 1,-0.3 -1,-0.1 0.792 106.9 67.0 -62.4 -40.6 18.0 18.6 25.7 39 57 A H G 3 S+ 0 0 105 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.636 94.3 60.5 -53.1 -22.2 14.9 20.0 27.2 40 58 A b G < S+ 0 0 6 -3,-1.4 -1,-0.3 2,-0.0 2,-0.2 0.341 76.6 133.5 -84.2 -3.8 14.6 22.1 24.1 41 59 A Y < + 0 0 118 -3,-2.6 2,-0.3 -5,-0.0 -3,-0.1 -0.412 22.6 143.8 -57.5 140.5 14.3 19.0 21.9 42 60 A K - 0 0 64 -2,-0.2 3,-0.3 0, 0.0 2,-0.3 -0.932 48.4-103.9-168.6 157.8 11.5 19.0 19.2 43 61 A S S S+ 0 0 93 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.580 95.5 37.9 -80.6 144.7 10.8 17.9 15.7 44 62 A G S S+ 0 0 66 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.936 73.2 179.2 77.9 54.9 10.8 20.6 13.1 45 63 A I - 0 0 15 -3,-0.3 21,-3.2 21,-0.1 2,-0.5 -0.611 18.3-172.1 -96.5 134.6 13.5 23.0 13.9 46 64 A Q E -JM 18 65B 61 -28,-2.0 -28,-2.6 -2,-0.4 2,-0.4 -0.971 17.9-148.2-110.8 132.3 14.6 26.1 12.1 47 65 A V E -JM 17 64B 0 17,-2.6 17,-2.1 -2,-0.5 2,-0.6 -0.850 7.9-158.0-105.3 126.5 17.7 27.7 13.4 48 65AA R E -JM 16 63B 55 -32,-3.1 -32,-2.6 -2,-0.4 2,-0.3 -0.977 11.2-173.9-111.3 126.0 17.9 31.4 13.1 49 66 A L E +JM 15 62B 2 13,-2.7 13,-2.4 -2,-0.6 -34,-0.1 -0.769 63.2 29.9-108.0 157.2 21.4 33.0 13.2 50 69 A G S S+ 0 0 7 -36,-0.6 10,-0.3 -38,-0.3 2,-0.2 0.708 85.2 152.9 67.5 25.0 22.3 36.6 13.2 51 70 A E + 0 0 14 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.508 22.6 151.8 -82.3 161.5 19.1 37.7 15.0 52 71 A D S S+ 0 0 16 4,-0.3 2,-1.1 1,-0.2 -1,-0.1 0.238 80.7 30.6-137.7 -69.3 18.4 40.5 17.2 53 72 A N S > S- 0 0 27 3,-0.2 3,-1.9 1,-0.2 -1,-0.2 -0.762 70.0-164.1 -93.6 106.3 14.7 41.4 16.9 54 73 A I T 3 S+ 0 0 30 78,-1.5 -1,-0.2 -2,-1.1 79,-0.1 0.448 84.5 59.6 -68.5 -2.8 13.3 38.1 16.2 55 74 A N T 3 S+ 0 0 116 77,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.487 104.6 50.3-106.5 6.4 10.1 39.8 15.1 56 75 A V S < S- 0 0 67 -3,-1.9 2,-0.7 76,-0.2 -4,-0.3 -0.992 75.2-128.6-138.6 144.9 11.6 41.8 12.3 57 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.662 33.4 169.1 -83.2 112.3 13.8 41.1 9.5 58 77 A E - 0 0 96 -2,-0.7 -1,-0.2 -5,-0.1 -7,-0.0 0.341 55.3 -91.8-119.5 6.5 16.5 43.6 9.8 59 78 A G S S+ 0 0 58 -3,-0.0 -2,-0.1 2,-0.0 -8,-0.1 0.309 101.9 73.4 118.2 -24.3 18.9 42.4 7.4 60 79 A N + 0 0 63 -10,-0.3 2,-0.2 38,-0.0 38,-0.1 0.287 62.4 121.3-106.9 0.3 21.5 40.0 8.8 61 80 A E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.495 40.5-161.5 -67.3 163.2 19.8 36.9 9.5 62 81 A Q E -M 49 0B 40 -13,-2.4 -13,-2.7 -2,-0.2 2,-0.7 -0.990 9.5-160.9-130.0 125.6 20.4 33.4 8.2 63 82 A F E +M 48 0B 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.886 17.5 170.1-105.1 122.7 17.6 30.9 8.4 64 83 A I E -M 47 0B 16 -17,-2.1 -17,-2.6 -2,-0.7 -2,-0.0 -0.922 28.9-125.6-130.8 133.6 18.7 27.4 8.2 65 84 A S E -M 46 0B 35 -2,-0.4 25,-2.4 -19,-0.2 26,-0.4 -0.347 27.2-118.0 -75.9 150.3 16.7 24.2 8.9 66 85 A A E -N 89 0B 22 -21,-3.2 23,-0.3 23,-0.2 -21,-0.1 -0.616 23.4-170.8 -77.7 144.2 18.0 21.7 11.3 67 86 A S E + 0 0 62 21,-3.2 2,-0.3 -2,-0.3 22,-0.2 0.623 65.5 10.5-111.1 -7.9 18.8 18.3 9.8 68 87 A K E -N 88 0B 87 20,-1.1 20,-2.7 2,-0.0 2,-0.4 -0.927 56.5-154.3-165.3 141.8 19.5 16.2 12.8 69 88 A S E -N 87 0B 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.999 4.4-168.1-126.0 129.2 19.2 16.4 16.5 70 89 A I E -N 86 0B 32 16,-2.2 16,-2.2 -2,-0.4 2,-0.1 -0.903 6.5-165.4-113.0 106.7 21.2 14.5 19.0 71 90 A V E -N 85 0B 50 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.470 41.0 -91.6 -86.2 146.8 20.0 14.6 22.6 72 91 A H > - 0 0 23 12,-2.2 3,-1.8 10,-0.3 -1,-0.1 -0.278 34.3-129.0 -61.3 139.4 22.5 13.4 25.2 73 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.642 105.6 40.6 -69.0 -18.6 22.0 9.8 25.8 74 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.0 2,-0.1 0.090 81.1 141.9-115.2 17.9 21.8 9.9 29.6 75 94 A Y < - 0 0 51 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.330 35.0-161.5 -50.7 137.9 19.7 13.0 29.5 76 95 A N > - 0 0 67 5,-2.4 4,-2.9 1,-0.1 5,-0.5 -0.960 10.2-164.4-128.6 112.9 17.0 12.7 32.4 77 96 A S T 4 S+ 0 0 78 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.715 83.1 60.4 -84.0 -5.5 14.1 15.0 32.1 78 97 A N T 4 S+ 0 0 147 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.927 125.6 16.8 -78.7 -44.1 12.9 14.6 35.6 79 98 A T T 4 S- 0 0 65 2,-0.1 -2,-0.2 -3,-0.0 -1,-0.1 0.610 98.8-128.8-107.4 -7.8 16.0 15.9 37.2 80 99 A L >< + 0 0 22 -4,-2.9 3,-0.8 1,-0.2 -3,-0.2 0.672 47.4 162.7 76.5 14.8 17.4 17.6 34.1 81 100 A N T 3 + 0 0 39 -5,-0.5 -5,-2.4 1,-0.2 -1,-0.2 -0.494 66.9 14.9 -64.8 146.0 20.7 15.9 34.5 82 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-1.7 1,-0.2 -10,-0.3 0.854 82.0 178.0 54.0 49.5 22.8 15.9 31.2 83 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.1 -1,-0.2 -0.549 33.6 107.2 -83.1 75.7 20.5 18.7 29.7 84 103 A I - 0 0 0 -2,-1.7 -12,-2.2 -47,-0.3 -47,-0.3 -0.977 40.3-175.6-152.7 150.0 22.3 19.3 26.4 85 104 A M E -LN 36 71B 2 -49,-2.8 -49,-2.5 -2,-0.3 2,-0.4 -0.989 18.8-135.2-144.1 149.0 21.7 18.5 22.7 86 105 A L E -LN 35 70B 0 -16,-2.2 -16,-2.2 -2,-0.3 2,-0.6 -0.841 16.5-158.8-100.8 140.5 23.6 19.0 19.4 87 106 A I E -LN 34 69B 1 -53,-3.7 -53,-2.5 -2,-0.4 2,-0.4 -0.941 4.4-153.1-122.1 124.5 21.8 20.3 16.3 88 107 A K E -LN 33 68B 42 -20,-2.7 -21,-3.2 -2,-0.6 -20,-1.1 -0.759 16.7-129.4 -95.4 140.0 23.2 19.7 12.9 89 108 A L E - N 0 66B 4 -57,-3.2 -23,-0.2 -2,-0.4 -24,-0.1 -0.579 6.6-136.5 -90.0 137.6 22.5 22.1 10.2 90 109 A K S S+ 0 0 142 -25,-2.4 2,-0.3 -2,-0.3 -1,-0.1 0.856 95.0 14.9 -56.5 -34.5 21.1 21.1 6.8 91 110 A S S S- 0 0 68 -26,-0.4 2,-0.2 -60,-0.1 -24,-0.1 -0.928 92.7 -96.2-130.6 169.1 23.6 23.6 5.3 92 111 A A - 0 0 50 -2,-0.3 2,-0.3 1,-0.1 -60,-0.2 -0.503 35.1-124.6 -86.5 148.2 26.6 25.4 6.5 93 112 A A - 0 0 6 -62,-2.5 2,-0.6 -2,-0.2 -1,-0.1 -0.669 19.3-123.4 -84.3 152.4 26.3 28.9 7.8 94 113 A S - 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