==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-DEC-03 1UTQ . COMPND 2 MOLECULE: TRYPSINOGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.-K.S.LEIROS,B.O.BRANDSDAL,O.A.ANDERSEN,V.OS,I.LEIROS, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9276.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 69 30.9 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 . 14 6.3 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 6.7 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 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 . 3 2 2 5 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 125.2 51.8 14.0 48.2 2 17 A V B +A 171 0A 11 169,-2.9 169,-1.9 1,-0.2 123,-0.1 -0.876 360.0 10.4-104.7 134.4 54.1 13.9 51.2 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.707 102.7 116.0 76.7 18.5 55.6 10.6 52.3 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.080 57.8-114.0-102.3-160.6 54.5 8.8 49.2 5 20 A Y E -B 137 0B 99 132,-2.5 132,-2.6 -3,-0.1 2,-0.4 -0.933 35.0 -87.0-135.7 159.3 56.2 7.0 46.3 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.533 35.8-151.0 -65.6 121.7 56.6 7.5 42.6 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.906 34.3-118.5 -61.1 -42.7 53.6 5.7 41.0 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 -3,-0.0 4,-0.3 0.067 47.1 -52.1 100.1 142.9 55.3 4.8 37.8 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.160 119.3 -9.6 -56.5 130.2 54.2 6.1 34.4 10 25 A N T 3 S+ 0 0 37 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.649 90.5 126.3 60.7 23.0 50.5 5.5 33.6 11 26 A T S < S+ 0 0 80 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.609 78.0 44.6 -78.5 -13.3 49.9 3.3 36.6 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.717 75.2 173.5-124.2 71.3 47.0 5.5 37.7 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.635 72.4 57.7 -71.3 -9.0 45.4 5.9 34.3 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.453 80.9 110.2 -90.9 -10.1 42.3 7.7 35.6 15 30 A Q E < -J 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.587 49.6-171.4 -70.0 128.0 44.4 10.5 37.1 16 31 A V E -J 27 0C 0 11,-2.5 11,-1.2 -2,-0.3 2,-0.5 -0.857 18.0-142.2-115.1 154.6 44.1 13.8 35.3 17 32 A S E -JK 26 49C 1 32,-2.5 32,-2.7 -2,-0.3 2,-0.5 -0.976 14.8-143.5-108.4 128.6 46.0 17.1 35.6 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.7 -2,-0.5 7,-1.0 -0.852 23.6-167.2 -90.6 127.0 44.0 20.3 35.2 19 34 A N E +JK 23 47C 19 28,-2.7 28,-2.8 -2,-0.5 4,-0.2 -0.974 31.5 167.0-126.5 129.1 46.0 22.8 33.4 20 37 A S S S- 0 0 29 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.307 97.6 -45.8-127.0 44.6 45.5 26.6 33.0 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.184 140.7 26.4 109.1 -14.0 49.0 27.3 31.7 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.925 103.7 -79.1-169.0 154.0 50.4 25.1 34.5 23 40 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.470 52.2 158.9 -65.2 133.4 49.2 22.2 36.5 24 41 A F E + 0 0 33 -6,-2.7 2,-0.3 1,-0.4 151,-0.2 0.567 58.1 3.6-132.4 -15.1 46.9 23.5 39.3 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.970 62.5-121.1-163.1 159.9 44.7 20.6 40.4 26 43 A G E +J 17 0C 1 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.417 28.0 176.3 -94.4 178.5 44.1 16.9 39.9 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.2 2,-0.4 -0.945 24.6-116.3-168.5 175.5 40.9 15.2 38.8 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.6 -2,-0.3 2,-0.5 -0.998 19.3-129.5-131.3 130.6 39.6 11.7 37.9 29 46 A L E + L 0 35C 0 -15,-2.2 74,-2.3 -2,-0.4 6,-0.2 -0.668 27.0 173.6 -77.5 120.7 38.3 10.5 34.5 30 47 A I E - 0 0 18 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.665 67.9 -12.0-110.7 -13.5 35.0 8.8 35.1 31 48 A N E > S- L 0 34C 51 3,-1.3 3,-1.0 70,-0.1 -1,-0.3 -0.910 89.0 -77.9-159.2-173.1 34.0 8.2 31.4 32 49 A S T 3 S+ 0 0 31 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.716 127.9 31.7 -66.3 -19.0 35.4 9.3 28.1 33 50 A Q T 3 S+ 0 0 78 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.441 110.7 67.6-110.6 -5.3 33.7 12.8 28.3 34 51 A W E < -LM 31 89C 7 -3,-1.0 -4,-2.6 55,-0.2 -3,-1.3 -0.986 48.8-171.1-138.9 137.1 33.7 13.6 32.0 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.6 -2,-0.4 2,-0.4 -0.936 14.7-145.4-118.2 141.2 36.1 14.4 34.8 36 53 A V E +LM 28 87C 0 -8,-2.6 -8,-2.3 -2,-0.3 2,-0.2 -0.887 34.6 145.7 -99.4 130.9 35.4 14.7 38.6 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.3 -2,-0.4 2,-0.3 -0.807 50.5 -67.9-145.4-168.4 37.4 17.2 40.6 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.718 31.4-133.3 -88.1 138.8 37.0 19.5 43.6 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.841 107.6 64.4 -57.1 -31.4 34.7 22.6 43.3 40 57 A H G 3 S+ 0 0 65 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.670 93.1 63.9 -71.9 -8.3 37.5 24.6 44.9 41 58 A b G < S+ 0 0 3 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.453 77.1 132.6 -83.7 -5.9 39.5 23.8 41.7 42 59 A Y < + 0 0 135 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.226 21.0 137.5 -52.4 134.9 36.9 25.8 39.6 43 60 A K - 0 0 57 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.931 50.4-107.0-164.8 163.1 38.3 28.2 37.1 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.388 95.8 42.4 -79.9 158.0 37.6 29.2 33.5 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.899 74.6 168.7 79.7 30.9 40.0 28.2 30.8 46 63 A I - 0 0 8 -3,-0.3 21,-2.6 -26,-0.1 2,-0.5 -0.694 20.2-167.7 -88.2 133.3 40.7 24.6 31.9 47 64 A Q E -KN 19 66C 50 -28,-2.8 -28,-2.7 -2,-0.4 2,-0.5 -0.971 18.0-140.6-110.5 129.1 42.6 22.1 29.7 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.7 -2,-0.5 2,-0.6 -0.769 12.2-157.8 -88.5 127.7 42.3 18.5 30.9 49 66 A R E -KN 17 64C 49 -32,-2.7 -32,-2.5 -2,-0.5 3,-0.3 -0.951 13.9-178.3-114.5 112.9 45.5 16.6 30.5 50 67 A L E + N 0 63C 3 13,-2.9 13,-2.1 -2,-0.6 -34,-0.1 -0.675 60.8 32.8-101.4 154.8 45.1 12.8 30.4 51 69 A G S S+ 0 0 4 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.712 84.2 155.3 75.4 18.7 47.8 10.1 30.1 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.609 22.1 149.8 -87.8 143.8 50.4 12.2 32.1 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.373 81.3 30.3-119.1 -80.3 53.3 11.1 34.1 54 72 A N S > S- 0 0 24 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.694 72.7-160.1 -76.5 114.9 55.9 13.9 33.9 55 73 A I T 3 S+ 0 0 29 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.550 88.4 50.8 -73.6 -8.7 53.8 17.0 33.6 56 74 A N T 3 S+ 0 0 121 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.366 106.2 59.2-105.1 -0.7 56.7 19.0 32.2 57 75 A V S < S- 0 0 71 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -1.000 77.2-130.4-133.2 132.9 57.8 16.5 29.5 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.753 33.8 171.1 -83.7 113.9 55.8 15.2 26.5 59 77 A E - 0 0 97 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.583 52.0 -95.8-107.4 -17.8 56.4 11.5 26.9 60 78 A G S S+ 0 0 57 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.301 104.8 74.5 127.0 -16.3 54.0 10.0 24.3 61 79 A N + 0 0 54 -10,-0.3 -9,-0.1 38,-0.1 -3,-0.0 0.417 66.5 121.7-110.2 7.6 50.8 9.0 26.0 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.272 38.2-169.7 -73.5 150.8 49.2 12.4 26.7 63 81 A Q E -N 50 0C 38 -13,-2.1 -13,-2.9 2,-0.1 2,-0.5 -0.972 7.4-163.1-131.5 123.6 45.8 13.7 25.5 64 82 A F E +N 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.940 17.1 170.0-106.4 121.1 45.1 17.4 26.0 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-3.2 -2,-0.5 2,-0.1 -0.992 29.0-126.8-139.2 123.7 41.4 18.3 25.7 66 84 A S E -N 47 0C 52 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.418 28.8-110.9 -68.0 148.6 39.8 21.6 26.6 67 85 A A E -O 90 0C 22 -21,-2.6 23,-0.2 23,-0.2 3,-0.1 -0.589 26.0-172.3 -71.5 135.8 36.9 21.7 29.0 68 86 A S E S+ 0 0 64 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.730 71.7 8.8 -97.5 -28.5 33.5 22.6 27.4 69 87 A K E -O 89 0C 93 20,-1.2 20,-2.8 2,-0.0 2,-0.4 -0.983 58.6-159.2-153.2 138.6 31.5 22.9 30.6 70 88 A S E -O 88 0C 42 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.964 7.1-165.6-116.3 140.6 32.2 22.9 34.3 71 89 A I E -O 87 0C 36 16,-3.3 16,-2.4 -2,-0.4 2,-0.2 -0.902 3.9-161.1-130.3 102.6 29.5 22.2 36.8 72 90 A V E -O 86 0C 48 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.579 42.9 -88.6 -72.7 142.3 30.1 23.1 40.4 73 91 A H > - 0 0 21 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.214 35.1-122.2 -52.2 138.7 27.9 21.2 42.9 74 92 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.803 110.5 40.7 -55.8 -30.7 24.7 23.1 43.4 75 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.191 78.7 143.4-107.1 16.1 25.3 23.3 47.2 76 94 A Y < - 0 0 54 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.336 32.2-162.7 -57.9 131.4 29.1 23.9 47.2 77 95 A N B >> -P 82 0D 67 5,-2.2 4,-2.2 1,-0.1 5,-0.5 -0.966 7.7-165.9-117.9 110.8 30.0 26.3 50.0 78 96 A S T 45S+ 0 0 78 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.737 86.1 59.0 -72.6 -19.8 33.5 27.8 49.5 79 97 A N T 45S+ 0 0 151 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.927 124.9 17.9 -71.9 -45.3 33.7 29.1 53.1 80 98 A T T 45S- 0 0 75 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.538 96.0-128.8-102.5 -13.2 33.3 25.6 54.6 81 99 A L T ><5 + 0 0 30 -4,-2.2 3,-0.9 1,-0.3 2,-0.2 0.586 50.7 158.8 61.1 18.7 34.2 23.4 51.5 82 100 A N B 3 < +P 77 0D 38 -5,-0.5 -5,-2.2 1,-0.2 -1,-0.3 -0.482 67.8 16.6 -66.0 139.5 31.0 21.4 52.1 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-1.9 -2,-0.2 -10,-0.3 0.898 80.8 179.0 62.3 47.3 30.0 19.7 48.9 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.468 35.0 112.7 -83.6 77.6 33.5 20.2 47.3 85 103 A I + 0 0 0 -2,-1.9 -12,-2.3 -47,-0.3 2,-0.3 -0.997 36.9 177.9-151.4 143.1 32.9 18.5 44.0 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.6 -2,-0.3 2,-0.4 -0.991 18.7-140.0-147.3 146.7 32.7 19.6 40.4 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-3.3 -2,-0.3 2,-0.4 -0.868 13.0-163.7-107.8 142.6 32.1 17.9 37.0 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.4 -2,-0.4 2,-0.4 -0.995 6.8-152.0-126.4 120.6 34.0 18.9 33.9 89 107 A K E -MO 34 69C 43 -20,-2.8 -21,-3.0 -2,-0.4 -20,-1.2 -0.835 18.6-128.4 -93.0 135.8 32.9 17.9 30.4 90 108 A L E - 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