==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-APR-03 1P2K . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HELLAND,H.CZAPINSKA,I.LEIROS,M.OLUFSEN,J.OTLEWSKI, . 281 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12231.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 59.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 28.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 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 1.4 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 . 21 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 7.5 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 1 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 . 5 2 2 5 2 1 1 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 1 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 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 120.0 19.7 104.4 13.5 2 17 A V B +A 171 0A 8 169,-3.2 169,-1.9 1,-0.2 123,-0.1 -0.865 360.0 9.0-103.4 133.4 23.4 104.9 13.3 3 18 A G S S+ 0 0 44 121,-0.6 -1,-0.2 -2,-0.4 167,-0.1 0.656 102.3 119.7 76.5 16.7 25.7 101.8 13.5 4 19 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.007 55.6-116.6 -96.2-157.6 22.9 99.3 13.4 5 20 A Y E -B 137 0B 102 132,-2.6 132,-3.4 -3,-0.1 2,-0.5 -0.956 35.2 -84.9-143.1 159.1 21.9 96.5 11.1 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.537 36.5-153.2 -67.5 117.4 19.0 95.6 8.8 7 22 A a - 0 0 17 128,-1.7 -1,-0.2 -2,-0.5 129,-0.1 0.916 36.5-113.8 -57.4 -49.4 16.4 94.0 11.1 8 23 A G > - 0 0 24 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 -0.066 49.2 -50.0 116.7 140.3 14.8 91.8 8.5 9 24 A A T 3 S- 0 0 62 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.152 120.3 -17.4 -47.4 116.2 11.2 92.2 7.1 10 25 A N T 3 S+ 0 0 24 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.714 89.8 133.0 58.7 28.0 8.7 92.4 9.9 11 26 A T S < S+ 0 0 83 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.575 74.9 49.6 -80.9 -10.2 11.1 91.0 12.6 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.674 73.9 175.7-127.1 72.1 10.0 93.9 14.9 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.600 73.8 56.6 -54.3 -20.2 6.2 93.5 14.5 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.533 82.0 105.4 -92.9 -8.1 5.3 96.2 17.1 15 30 A Q E < +K 28 0C 4 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.586 48.8 179.3 -76.1 129.2 7.3 98.9 15.2 16 31 A V E -K 27 0C 1 11,-2.4 11,-1.4 -2,-0.3 2,-0.4 -0.871 23.0-132.2-127.1 161.4 5.1 101.4 13.4 17 32 A S E -KL 26 49C 0 32,-2.0 32,-2.8 -2,-0.3 2,-0.6 -0.939 13.9-140.8-113.4 135.5 5.8 104.4 11.3 18 33 A L E -KL 25 48C 0 7,-3.3 6,-2.1 -2,-0.4 7,-1.0 -0.872 25.6-166.5 -96.6 124.9 3.9 107.7 11.8 19 34 A N E +KL 23 47C 12 28,-3.0 28,-2.3 -2,-0.6 4,-0.2 -0.945 30.1 166.4-121.8 132.5 3.2 109.3 8.5 20 37 A S S S- 0 0 39 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.326 96.6 -45.6-131.9 46.7 2.0 112.8 7.6 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.293 139.6 20.3 103.5 -5.9 2.7 112.7 3.9 22 39 A Y S S- 0 0 50 -4,-0.0 -2,-2.3 0, 0.0 2,-0.4 -0.917 104.1 -72.7-177.2 164.6 6.1 111.1 4.7 23 40 A H E +K 19 0C 10 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.609 54.2 153.4 -75.0 125.2 7.7 109.3 7.6 24 41 A F E + 0 0 0 -6,-2.1 217,-2.6 -2,-0.4 2,-0.3 0.570 61.5 5.5-126.9 -16.9 8.5 111.6 10.5 25 42 A b E -K 18 0C 0 -7,-1.0 -7,-3.3 215,-0.2 -1,-0.4 -0.976 62.1-127.2-160.0 165.0 8.5 109.5 13.7 26 43 A G E -K 17 0C 0 151,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.485 23.3-174.9-108.7-177.7 8.2 105.9 14.9 27 44 A G E -K 16 0C 0 -11,-1.4 -11,-2.4 -2,-0.2 2,-0.4 -0.975 22.0-117.3-168.5 169.1 5.9 104.3 17.4 28 45 A S E -KM 15 36C 1 8,-2.6 8,-2.9 -2,-0.3 2,-0.5 -0.981 20.5-134.5-125.0 127.7 5.2 101.1 19.3 29 46 A L E + M 0 35C 0 -15,-2.5 74,-2.4 -2,-0.4 6,-0.2 -0.667 30.0 166.1 -79.4 120.9 1.9 99.1 19.0 30 47 A I E + 0 0 25 4,-2.2 2,-0.3 -2,-0.5 5,-0.2 0.540 68.8 10.0-111.1 -11.1 0.8 98.1 22.5 31 48 A N E > S- M 0 34C 68 3,-1.5 3,-0.9 70,-0.1 -1,-0.3 -0.957 86.7 -95.9-158.1 161.8 -2.8 97.1 21.7 32 49 A S T 3 S+ 0 0 32 -2,-0.3 62,-3.4 1,-0.3 60,-0.1 0.695 127.3 29.8 -59.2 -17.1 -4.8 96.5 18.5 33 50 A Q T 3 S+ 0 0 77 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.370 112.8 70.7-122.5 1.6 -6.1 100.0 18.8 34 51 A W E < -MN 31 89C 8 -3,-0.9 -4,-2.2 55,-0.2 -3,-1.5 -0.973 47.9-174.0-133.8 141.8 -3.2 101.9 20.5 35 52 A V E -MN 29 88C 0 53,-2.4 53,-3.0 -2,-0.4 2,-0.4 -0.955 15.7-144.1-126.4 142.0 0.3 103.1 19.8 36 53 A V E +MN 28 87C 0 -8,-2.9 -8,-2.6 -2,-0.4 2,-0.2 -0.903 34.4 146.0-106.7 135.1 2.8 104.7 22.1 37 54 A S E - N 0 86C 0 49,-2.8 49,-2.5 -2,-0.4 2,-0.3 -0.757 49.1 -67.4-147.2-167.8 5.1 107.4 20.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.3 -0.668 33.2-128.9 -93.8 149.6 6.8 110.6 21.9 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.855 108.8 60.4 -64.2 -34.7 5.0 113.8 22.8 40 57 A H G 3 S+ 0 0 10 1,-0.3 -1,-0.3 41,-0.1 200,-0.1 0.577 92.7 68.8 -71.9 -4.4 7.1 115.9 20.4 41 58 A b G < S+ 0 0 0 -3,-1.4 -1,-0.3 2,-0.0 2,-0.2 0.320 70.1 132.8 -91.4 6.7 5.9 113.7 17.6 42 59 A Y < + 0 0 127 -3,-1.8 2,-0.3 219,-0.1 -3,-0.0 -0.427 26.8 154.1 -62.7 127.9 2.4 115.2 18.0 43 60 A K > - 0 0 43 -2,-0.2 3,-0.5 0, 0.0 2,-0.2 -0.974 43.0-109.5-151.1 156.3 1.1 116.2 14.5 44 61 A S T 3 S+ 0 0 91 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.599 97.8 23.1 -87.9 151.8 -2.3 116.7 13.0 45 62 A G T 3 S+ 0 0 71 -2,-0.2 -1,-0.2 1,-0.2 2,-0.2 0.853 81.5 179.7 63.8 37.2 -3.5 114.2 10.4 46 63 A I < - 0 0 5 -3,-0.5 21,-2.6 -26,-0.1 2,-0.5 -0.498 13.7-162.8 -74.0 137.2 -1.3 111.3 11.5 47 64 A Q E -LO 19 66C 48 -28,-2.3 -28,-3.0 19,-0.2 2,-0.5 -0.987 11.7-143.2-119.3 125.9 -1.5 108.0 9.7 48 65 A V E -LO 18 65C 0 17,-3.1 17,-2.9 -2,-0.5 2,-0.6 -0.777 10.4-158.5 -92.2 129.8 -0.1 105.0 11.4 49 66 A R E -LO 17 64C 50 -32,-2.8 -32,-2.0 -2,-0.5 3,-0.3 -0.930 13.9-178.6-113.6 113.3 1.6 102.5 9.1 50 67 A L E + O 0 63C 1 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.684 60.6 32.7-106.4 160.5 1.9 98.9 10.5 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.736 86.0 152.1 67.8 22.9 3.5 95.8 9.0 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.558 21.0 147.4 -89.6 149.1 6.1 98.0 7.3 53 71 A D S S+ 0 0 13 1,-0.4 2,-1.0 4,-0.3 -1,-0.2 0.269 78.0 40.7-135.1 -78.3 9.7 97.2 6.3 54 72 A N S > S- 0 0 28 80,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.705 72.6-165.0 -79.2 109.2 10.5 99.1 3.1 55 73 A I T 3 S+ 0 0 21 78,-3.0 -1,-0.2 -2,-1.0 79,-0.1 0.547 83.7 51.6 -72.2 -10.6 8.9 102.4 4.0 56 74 A N T 3 S+ 0 0 111 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.452 107.3 53.1-106.6 -3.5 9.0 103.6 0.3 57 75 A V S < S- 0 0 80 -3,-0.9 2,-0.7 76,-0.2 -4,-0.3 -0.996 78.7-121.9-138.0 138.5 7.4 100.6 -1.4 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.675 33.4 172.8 -77.4 114.2 4.2 98.7 -0.9 59 77 A E - 0 0 96 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.498 50.7-102.6-103.0 -6.5 5.2 95.1 -0.2 60 78 A G S S+ 0 0 59 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.363 103.8 77.4 106.3 -7.5 1.9 93.5 0.7 61 79 A N + 0 0 56 -10,-0.3 2,-0.1 38,-0.0 -3,-0.0 0.289 67.0 119.1-116.7 8.8 1.9 93.3 4.5 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.386 42.1-166.4 -78.8 153.1 1.1 96.9 5.3 63 81 A Q E -O 50 0C 45 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.7 -0.970 7.0-161.4-137.2 114.8 -1.9 98.3 7.2 64 82 A F E +O 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.910 18.0 170.8-102.5 114.7 -2.4 102.0 6.9 65 83 A I E -O 48 0C 13 -17,-2.9 -17,-3.1 -2,-0.7 2,-0.1 -0.988 27.0-130.3-129.7 127.2 -4.7 103.2 9.7 66 84 A S E -O 47 0C 57 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.390 27.6-108.5 -73.8 149.1 -5.4 106.9 10.6 67 85 A A E -P 90 0C 24 -21,-2.6 23,-0.2 23,-0.2 3,-0.1 -0.565 26.7-174.1 -76.0 137.8 -5.2 108.2 14.1 68 86 A S E S+ 0 0 55 21,-2.9 2,-0.3 1,-0.4 22,-0.2 0.620 76.7 17.5-103.2 -22.5 -8.5 109.0 15.7 69 87 A K E -P 89 0C 79 20,-1.2 20,-2.6 2,-0.0 2,-0.4 -0.985 56.9-168.5-150.5 139.2 -6.9 110.4 18.8 70 88 A S E -P 88 0C 33 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.869 16.0-171.2-132.6 96.3 -3.4 111.7 19.7 71 89 A I E -P 87 0C 39 16,-3.0 16,-2.7 -2,-0.4 2,-0.2 -0.817 5.3-160.5 -98.2 107.6 -3.1 112.3 23.4 72 90 A V E -P 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.574 40.6 -88.7 -82.1 145.4 0.0 114.0 24.6 73 91 A H > - 0 0 20 12,-2.2 3,-2.1 10,-0.3 -1,-0.1 -0.304 35.1-128.2 -55.1 132.3 0.9 113.6 28.3 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.712 107.8 45.8 -56.5 -21.2 -0.9 116.3 30.2 75 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.225 77.0 140.2-108.1 13.3 2.5 117.3 31.9 76 94 A Y < - 0 0 53 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.371 39.6-153.6 -59.1 130.9 4.7 117.3 28.8 77 95 A N > - 0 0 60 5,-2.1 4,-2.2 1,-0.1 5,-0.3 -0.942 7.0-160.8-111.6 111.2 7.1 120.2 29.0 78 96 A S T 4 S+ 0 0 68 -2,-0.6 185,-0.6 1,-0.2 -1,-0.1 0.526 89.8 47.6 -70.1 -5.1 8.2 121.3 25.5 79 97 A N T 4 S+ 0 0 101 183,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.844 123.8 25.7-100.1 -48.3 11.2 123.1 27.0 80 98 A T T 4 S- 0 0 71 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.629 96.9-132.7 -89.6 -16.6 12.7 120.5 29.3 81 99 A L >< + 0 0 7 -4,-2.2 3,-0.7 1,-0.2 -3,-0.1 0.570 48.8 158.7 73.5 12.0 11.2 117.6 27.4 82 100 A N T 3 + 0 0 36 -5,-0.3 -5,-2.1 1,-0.2 -1,-0.2 -0.394 62.1 18.8 -67.2 141.8 10.0 116.0 30.6 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.901 76.8 177.6 64.1 44.2 7.1 113.5 30.1 84 102 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.476 33.8 116.1 -80.4 72.6 7.8 113.1 26.4 85 103 A I - 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