==== 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) 26-OCT-81 2TGA . 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) . 9233.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 62.3 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 . 18 8.1 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 0.000 360.0 360.0 360.0 110.6 52.0 14.7 49.3 2 17 A V B +A 171 0A 11 169,-2.7 169,-1.9 1,-0.2 123,-0.1 -0.808 360.0 5.8 -91.1 125.6 54.0 14.8 52.6 3 18 A G S S+ 0 0 40 -2,-0.5 -1,-0.2 121,-0.4 2,-0.1 0.917 104.2 91.7 72.9 52.8 55.5 11.5 53.8 4 19 A G - 0 0 43 -3,-0.4 2,-0.3 134,-0.1 134,-0.2 -0.101 63.9-106.7-136.3-132.7 54.8 9.0 51.0 5 20 A Y E -B 137 0B 95 132,-1.8 132,-2.7 -2,-0.1 2,-0.5 -0.982 37.3 -70.5-163.2 170.8 56.5 7.8 47.8 6 21 A T E -B 136 0B 82 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.604 37.6-153.3 -78.6 113.1 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 0.742 40.4-110.7 -48.5 -44.4 53.8 6.0 42.7 8 23 A G > - 0 0 25 127,-0.5 3,-1.7 2,-0.1 4,-0.3 0.197 44.5 -62.4 103.7 135.5 55.5 5.0 39.5 9 24 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.342 117.8 -5.3 -52.0 126.3 54.6 6.3 36.1 10 25 A N T 3 S+ 0 0 37 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.501 92.4 122.8 62.3 23.1 51.1 5.5 34.9 11 26 A T S < S+ 0 0 90 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.581 75.1 49.9 -82.1 -14.4 50.3 3.3 38.0 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-1.5 1,-0.1 -1,-0.2 -0.846 72.9 176.4-125.3 73.9 47.3 5.6 38.8 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-2.2 0, 0.0 38,-0.2 0.588 73.3 55.8 -68.8 -11.7 45.6 5.6 35.5 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.3 88,-0.1 2,-0.3 0.391 79.7 118.9 -94.1 -6.6 42.5 7.7 36.6 15 30 A Q E < -J 28 0C 5 -3,-1.5 36,-0.6 13,-0.2 37,-0.4 -0.526 44.8-168.2 -70.0 126.5 44.7 10.5 37.9 16 31 A V E -JK 27 50C 0 11,-2.5 11,-1.6 -2,-0.3 2,-0.5 -0.904 14.9-147.7-116.4 144.9 44.1 13.9 36.2 17 32 A S E -JK 26 49C 1 32,-2.6 32,-2.8 -2,-0.4 2,-0.5 -0.959 11.7-147.7-107.6 128.8 46.0 17.2 36.3 18 33 A L E -JK 25 48C 0 7,-3.3 6,-2.5 -2,-0.5 7,-1.2 -0.867 22.4-168.0 -96.4 121.1 44.0 20.4 35.9 19 34 A N E +JK 23 47C 22 28,-2.8 28,-2.9 -2,-0.5 4,-0.2 -0.981 29.8 168.9-118.8 131.9 46.1 22.9 34.1 20 37 A S S S- 0 0 31 2,-2.6 3,-0.1 -2,-0.4 26,-0.1 -0.372 95.5 -48.3-126.5 45.5 45.6 26.7 33.6 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.239 140.6 28.9 100.8 -11.3 49.0 27.5 32.3 22 39 A Y S S- 0 0 126 -4,-0.0 -2,-2.6 0, 0.0 2,-0.5 -0.946 104.3 -79.4-165.8 160.4 50.3 25.5 35.2 23 40 A H E +J 19 0C 39 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.589 52.9 157.1 -72.0 121.1 49.2 22.6 37.3 24 41 A F E + 0 0 38 -6,-2.5 2,-0.3 -2,-0.5 153,-0.2 0.650 58.0 2.0-119.9 -23.8 46.7 23.9 39.9 25 42 A b E -J 18 0C 6 -7,-1.2 -7,-3.3 151,-0.1 -1,-0.4 -0.985 60.6-122.8-154.6 166.5 44.6 20.9 41.0 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.506 26.7 174.8 -99.5 176.7 44.0 17.2 40.6 27 44 A G E -J 16 0C 0 -11,-1.6 -11,-2.5 -2,-0.2 2,-0.4 -0.934 25.3-111.8-165.4-179.9 41.0 15.2 39.6 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.997 19.8-131.2-125.9 134.9 39.6 11.8 38.8 29 46 A L E + L 0 35C 0 -15,-2.3 74,-2.7 -2,-0.4 6,-0.2 -0.654 27.3 171.7 -82.9 115.0 38.4 10.3 35.4 30 47 A I E - 0 0 19 4,-2.4 2,-0.3 -2,-0.5 75,-0.2 0.685 69.1 -10.9-103.5 -16.0 35.0 8.7 36.0 31 48 A N E > S- L 0 34C 54 3,-1.2 3,-0.9 70,-0.1 -1,-0.4 -0.899 87.7 -79.3-167.0 171.7 34.2 8.0 32.3 32 49 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.640 127.8 31.3 -52.8 -23.3 35.6 9.1 28.9 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-3.2 1,-0.1 2,-0.4 0.500 110.3 67.6-116.4 -6.5 34.0 12.5 29.0 34 51 A W E < -LM 31 89C 6 -3,-0.9 -4,-2.4 55,-0.2 -3,-1.2 -0.967 47.1-172.4-128.6 143.7 33.8 13.4 32.7 35 52 A V E -LM 29 88C 0 53,-2.8 53,-2.9 -2,-0.4 2,-0.5 -0.935 13.1-148.7-120.1 143.7 36.2 14.4 35.6 36 53 A V E +LM 28 87C 1 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.946 31.2 146.6-114.1 132.4 35.4 14.9 39.3 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.3 -2,-0.5 2,-0.3 -0.697 50.3 -66.6-137.0-167.1 37.4 17.4 41.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.701 33.6-129.3 -92.2 146.9 36.9 19.8 44.2 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.815 108.1 64.2 -65.0 -26.4 34.7 22.8 43.9 40 57 A H G 3 S+ 0 0 63 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.622 91.5 68.3 -73.8 -2.4 37.5 25.0 45.3 41 58 A b G < S+ 0 0 2 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.312 72.0 135.8 -92.8 7.3 39.4 24.1 42.2 42 59 A Y < + 0 0 138 -3,-1.7 2,-0.3 -5,-0.0 -3,-0.0 -0.407 20.7 146.1 -61.6 126.5 36.9 26.1 40.1 43 60 A K - 0 0 76 -2,-0.2 3,-0.3 0, 0.0 2,-0.3 -0.949 45.5-111.6-140.3 169.9 38.6 28.2 37.4 44 61 A S S S+ 0 0 104 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.656 94.2 29.0 -97.8 151.7 37.8 29.3 33.9 45 62 A G S S+ 0 0 64 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.885 78.3 176.7 63.5 53.4 39.8 28.0 30.9 46 63 A I - 0 0 10 -3,-0.3 21,-2.6 -26,-0.1 2,-0.5 -0.643 18.6-159.5 -82.1 134.6 40.8 24.6 32.3 47 64 A Q E -KN 19 66C 51 -28,-2.9 -28,-2.8 -2,-0.4 2,-0.5 -0.950 15.1-140.1-110.7 130.3 42.8 22.1 30.3 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.9 -2,-0.5 2,-0.6 -0.802 12.5-158.8 -94.4 124.4 42.6 18.5 31.5 49 66 A R E -KN 17 64C 51 -32,-2.8 -32,-2.6 -2,-0.5 3,-0.3 -0.963 12.4-177.3-113.1 110.6 45.8 16.5 31.4 50 67 A L E +KN 16 63C 1 13,-2.8 13,-2.2 -2,-0.6 -34,-0.1 -0.735 60.7 28.0-102.5 154.8 45.5 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 0.762 85.4 152.9 69.3 25.4 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 -0.691 23.8 153.2 -82.8 152.2 50.7 12.3 33.2 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 -2,-0.3 -1,-0.2 0.486 79.8 33.7-129.4 -69.1 53.5 11.5 35.4 54 72 A N S > S- 0 0 28 3,-0.2 3,-0.9 80,-0.2 -1,-0.4 -0.715 70.5-160.9 -85.8 110.1 56.0 14.3 35.1 55 73 A I T 3 S+ 0 0 33 78,-2.4 -1,-0.2 -2,-0.8 79,-0.1 0.603 87.5 52.7 -70.3 -7.3 53.9 17.4 34.6 56 74 A N T 3 S+ 0 0 115 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.519 106.3 55.4-105.9 -6.0 56.9 19.3 33.3 57 75 A V S < S- 0 0 70 -3,-0.9 2,-0.8 76,-0.2 -4,-0.3 -0.991 76.9-128.9-131.2 136.3 58.0 16.9 30.6 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.720 30.5 174.4 -80.7 99.7 56.1 15.3 27.7 59 77 A E - 0 0 94 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.1 0.587 51.1-104.2 -98.0 -1.9 56.8 11.6 28.2 60 78 A G S S+ 0 0 54 -3,-0.1 -2,-0.1 -9,-0.0 -8,-0.1 0.279 101.5 83.1 115.8 -24.4 54.6 10.4 25.5 61 79 A N + 0 0 38 -10,-0.3 2,-0.1 2,-0.0 -9,-0.1 0.320 65.4 120.6 -94.3 -1.0 51.5 9.0 27.2 62 80 A E - 0 0 30 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.380 43.3-163.8 -71.0 153.9 49.6 12.3 27.7 63 81 A Q E -N 50 0C 31 -13,-2.2 -13,-2.8 -2,-0.1 2,-0.6 -0.996 8.6-163.3-131.8 119.6 46.2 13.4 26.5 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.934 17.4 168.7-110.5 109.2 45.5 17.2 26.7 65 83 A I E -N 48 0C 19 -17,-2.9 -17,-3.3 -2,-0.6 2,-0.1 -0.989 31.6-124.8-127.9 128.3 41.9 18.1 26.4 66 84 A S E -N 47 0C 58 -2,-0.4 25,-2.7 -19,-0.3 26,-0.3 -0.404 29.4-118.7 -63.4 138.9 40.0 21.4 27.0 67 85 A A E -O 90 0C 25 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.524 22.8-169.5 -76.6 137.4 37.2 21.3 29.5 68 86 A S E + 0 0 68 21,-3.4 2,-0.3 1,-0.3 22,-0.2 0.615 68.0 13.9 -96.4 -27.9 33.9 22.3 27.9 69 87 A K E -O 89 0C 62 20,-1.4 20,-2.8 2,-0.0 2,-0.4 -0.963 55.0-160.3-153.9 137.4 31.9 22.6 31.1 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.987 7.7-169.2-120.5 137.1 32.3 22.9 34.8 71 89 A I E -O 87 0C 34 16,-3.2 16,-2.6 -2,-0.4 2,-0.2 -0.939 5.5-161.3-127.4 107.3 29.5 22.2 37.3 72 90 A V E -O 86 0C 50 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.564 38.8 -92.3 -83.1 144.1 30.0 23.1 41.0 73 91 A H > - 0 0 23 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.389 32.1-127.4 -59.4 128.7 27.8 21.5 43.6 74 92 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.712 107.7 44.8 -49.3 -28.5 24.6 23.6 44.2 75 93 A S T 3 S+ 0 0 76 8,-0.1 2,-0.1 2,-0.1 9,-0.1 0.218 77.6 140.4-108.5 20.0 25.3 23.6 47.9 76 94 A Y < - 0 0 55 -3,-1.9 2,-0.6 7,-0.1 7,-0.2 -0.377 34.2-163.4 -63.2 125.8 29.0 24.2 47.9 77 95 A N B >> -P 82 0D 67 5,-2.4 4,-1.9 -2,-0.1 5,-0.6 -0.974 6.1-163.9-112.3 107.4 29.9 26.6 50.8 78 96 A S T 45S+ 0 0 76 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.608 86.8 55.6 -73.8 -9.2 33.3 28.1 50.2 79 97 A N T 45S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.911 122.3 24.0 -83.6 -46.6 33.6 29.2 53.7 80 98 A T T 45S- 0 0 72 2,-0.1 -2,-0.2 76,-0.0 3,-0.1 0.502 97.5-131.4 -94.3 -9.2 33.0 25.8 55.4 81 99 A L T ><5 + 0 0 35 -4,-1.9 3,-0.9 1,-0.2 2,-0.2 0.620 50.9 158.2 56.7 25.7 34.1 23.8 52.4 82 100 A N B 3 < +P 77 0D 34 -5,-0.6 -5,-2.4 1,-0.3 -1,-0.2 -0.540 64.1 14.4 -79.5 133.5 31.0 21.8 52.8 83 101 A N T 3 S+ 0 0 17 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.840 79.6 178.4 59.8 46.4 29.9 19.9 49.6 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.470 31.3 120.0 -74.4 72.9 33.3 20.5 48.0 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.997 34.4 179.5-144.8 139.9 32.7 18.7 44.7 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.5 -2,-0.3 2,-0.4 -0.989 17.5-142.0-140.7 143.1 32.7 19.8 41.0 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.2 -2,-0.3 2,-0.5 -0.904 13.3-163.2-112.0 133.5 32.1 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 -0.976 5.8-152.4-123.6 115.4 34.2 18.7 34.6 89 107 A K E -MO 34 69C 41 -20,-2.8 -21,-3.4 -2,-0.5 -20,-1.4 -0.758 17.6-129.3 -92.5 131.1 33.1 17.7 31.1 90 108 A L E - 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