==== 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 1P2J . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HELLAND,H.CZAPINSKA,I.LEIROS,M.OLUFSEN,J.OTLEWSKI, . 276 3 9 8 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11734.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 60.9 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 . 79 28.6 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 . 2 0.7 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 . 20 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 4 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,-0.3 0.000 360.0 360.0 360.0 123.2 19.8 102.8 13.8 2 17 A V B +A 169 0A 6 167,-3.2 167,-1.9 1,-0.2 121,-0.1 -0.873 360.0 12.2-102.4 131.0 23.6 103.4 13.5 3 18 A G S S+ 0 0 43 119,-0.5 -1,-0.2 -2,-0.4 167,-0.1 0.652 103.5 117.0 86.7 10.2 25.9 100.4 13.9 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 165,-0.1 132,-0.2 0.060 55.7-117.8 -97.9-154.1 23.1 97.9 13.7 5 20 A Y E -B 135 0B 103 130,-2.4 130,-2.7 -3,-0.1 2,-0.5 -0.944 34.9 -83.4-147.5 162.6 22.0 95.0 11.4 6 21 A T E -B 134 0B 74 -2,-0.3 128,-0.2 128,-0.2 127,-0.1 -0.580 36.1-154.3 -71.6 118.7 19.2 94.0 9.2 7 22 A a - 0 0 17 126,-1.8 -1,-0.2 -2,-0.5 127,-0.1 0.912 35.5-115.3 -58.6 -44.9 16.5 92.5 11.4 8 23 A G > - 0 0 26 125,-0.5 3,-1.9 -3,-0.1 4,-0.3 -0.087 47.7 -53.0 104.4 139.2 14.9 90.3 8.8 9 24 A A T 3 S- 0 0 59 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.196 118.9 -13.8 -60.6 124.2 11.3 90.6 7.5 10 25 A N T 3 S+ 0 0 56 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.713 91.1 127.9 61.9 26.5 8.7 90.7 10.2 11 26 A T S < S+ 0 0 84 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.518 76.6 48.6 -85.0 -8.2 11.1 89.4 13.0 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.0 3,-0.1 -1,-0.3 -0.722 74.7 172.3-124.9 71.7 10.1 92.4 15.1 13 28 A P T 3 S+ 0 0 44 0, 0.0 86,-1.4 0, 0.0 38,-0.3 0.618 71.0 57.2 -70.7 -9.1 6.3 92.0 14.7 14 29 A Y T 3 S+ 0 0 21 84,-0.2 15,-2.6 86,-0.1 2,-0.4 0.473 81.9 106.3 -94.0 -10.0 5.4 94.7 17.3 15 30 A Q E < -K 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.3 -0.630 49.1-177.9 -74.4 128.5 7.3 97.4 15.4 16 31 A V E -K 27 0C 1 11,-2.4 11,-1.3 -2,-0.4 2,-0.4 -0.850 21.5-133.8-119.3 161.1 5.1 99.9 13.6 17 32 A S E -KL 26 49C 0 32,-2.1 32,-3.0 -2,-0.3 2,-0.5 -0.936 14.3-141.1-106.0 136.1 5.9 102.9 11.4 18 33 A L E -KL 25 48C 0 7,-3.2 6,-2.5 -2,-0.4 7,-1.1 -0.895 24.9-164.3 -97.1 126.7 4.0 106.2 11.9 19 34 A N E +KL 23 47C 13 28,-3.0 28,-2.5 -2,-0.5 4,-0.2 -0.946 30.5 168.9-121.6 130.4 3.2 107.7 8.6 20 37 A S S S- 0 0 41 2,-2.6 3,-0.1 -2,-0.4 26,-0.1 -0.321 96.2 -49.0-126.9 47.6 2.1 111.3 7.7 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.330 140.3 26.5 97.0 -3.7 2.6 111.0 3.9 22 39 A Y S S- 0 0 52 -4,-0.0 -2,-2.6 0, 0.0 2,-0.4 -0.888 105.0 -76.4-175.9 160.3 6.1 109.5 4.8 23 40 A H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.594 54.0 154.5 -71.3 126.7 7.7 107.6 7.7 24 41 A F E + 0 0 0 -6,-2.5 213,-2.6 1,-0.4 2,-0.3 0.570 59.8 5.6-128.1 -15.3 8.5 110.0 10.6 25 42 A b E -K 18 0C 0 -7,-1.1 -7,-3.2 211,-0.2 -1,-0.4 -0.966 61.9-126.2-159.0 161.0 8.5 108.0 13.8 26 43 A G E -K 17 0C 0 149,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.476 23.2-176.2 -99.8-177.5 8.2 104.4 15.1 27 44 A G E -K 16 0C 0 -11,-1.3 -11,-2.4 -2,-0.2 2,-0.4 -0.970 22.5-117.9-166.4 173.2 5.9 102.8 17.7 28 45 A S E -KM 15 36C 1 8,-2.5 8,-2.8 -2,-0.3 2,-0.5 -0.983 21.1-131.8-127.6 126.3 5.2 99.6 19.5 29 46 A L E + M 0 35C 0 -15,-2.6 72,-2.2 -2,-0.4 6,-0.2 -0.641 27.3 172.5 -75.9 121.9 2.0 97.6 19.2 30 47 A I E - 0 0 20 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.547 67.7 -8.6-113.9 -7.3 0.8 96.6 22.7 31 48 A N E > S- M 0 34C 49 3,-1.3 3,-1.0 68,-0.1 -1,-0.3 -0.921 88.7 -79.4-166.1-179.8 -2.6 95.1 21.8 32 49 A S T 3 S+ 0 0 36 -2,-0.3 62,-2.8 1,-0.2 60,-0.1 0.697 127.7 31.3 -63.9 -17.8 -4.7 94.9 18.7 33 50 A Q T 3 S+ 0 0 82 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.404 110.6 65.2-116.3 1.9 -6.0 98.5 19.1 34 51 A W E < -MN 31 89C 7 -3,-1.0 -4,-2.6 55,-0.2 -3,-1.3 -0.986 48.1-170.3-140.0 138.8 -3.2 100.4 20.7 35 52 A V E -MN 29 88C 0 53,-2.6 53,-2.9 -2,-0.4 2,-0.5 -0.932 15.9-142.4-119.2 141.1 0.4 101.6 20.0 36 53 A V E +MN 28 87C 0 -8,-2.8 -8,-2.5 -2,-0.4 2,-0.2 -0.906 36.1 146.0-100.4 132.6 2.9 103.2 22.3 37 54 A S E - N 0 86C 0 49,-2.8 49,-2.3 -2,-0.5 2,-0.3 -0.738 49.2 -68.6-143.8-166.9 5.1 106.0 20.9 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.671 31.8-129.9 -92.0 148.2 6.8 109.2 21.9 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.872 109.6 60.8 -61.9 -34.5 4.9 112.4 22.8 40 57 A H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 41,-0.1 196,-0.1 0.587 93.4 67.9 -74.0 -5.2 7.1 114.4 20.5 41 58 A b G < S+ 0 0 0 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.334 72.4 130.9 -86.1 2.9 5.8 112.2 17.7 42 59 A Y < + 0 0 119 -3,-2.0 2,-0.3 215,-0.1 -3,-0.0 -0.394 22.8 147.2 -59.9 136.4 2.4 113.7 18.0 43 60 A K > - 0 0 42 -2,-0.1 3,-0.5 0, 0.0 2,-0.2 -0.938 46.2-114.7-154.1 149.6 0.8 114.8 14.7 44 61 A S T 3 S+ 0 0 92 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.490 97.8 34.0 -74.6 157.5 -2.8 114.9 13.5 45 62 A G T 3 S+ 0 0 71 1,-0.2 -1,-0.2 -2,-0.2 2,-0.2 0.783 79.6 170.5 75.8 22.4 -3.7 112.6 10.6 46 63 A I < - 0 0 4 -3,-0.5 21,-2.6 -26,-0.1 2,-0.5 -0.498 19.8-159.9 -72.1 141.2 -1.3 109.7 11.6 47 64 A Q E -LO 19 66C 52 -28,-2.5 -28,-3.0 19,-0.2 2,-0.5 -0.977 11.5-142.8-112.1 130.0 -1.5 106.4 9.8 48 65 A V E -LO 18 65C 0 17,-3.1 17,-2.8 -2,-0.5 2,-0.6 -0.799 9.8-156.7 -94.1 130.4 -0.0 103.4 11.6 49 66 A R E -LO 17 64C 50 -32,-3.0 -32,-2.1 -2,-0.5 3,-0.3 -0.931 14.6-177.9-112.0 115.1 1.7 100.9 9.3 50 67 A L E + O 0 63C 1 13,-3.1 13,-2.2 -2,-0.6 -34,-0.1 -0.700 61.2 31.4-107.3 156.4 1.9 97.4 10.8 51 69 A G S S+ 0 0 9 -36,-0.4 2,-0.2 -38,-0.3 10,-0.2 0.662 84.6 153.4 73.5 14.1 3.6 94.3 9.2 52 70 A E + 0 0 10 -37,-0.3 -42,-0.3 -3,-0.3 -1,-0.2 -0.508 21.2 150.8 -78.8 145.5 6.2 96.4 7.4 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.2 -1,-0.2 0.376 78.4 37.7-122.7 -75.0 9.7 95.5 6.4 54 72 A N S > S- 0 0 25 78,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.700 72.5-162.0 -73.8 109.2 10.6 97.5 3.3 55 73 A I T 3 S+ 0 0 23 76,-2.8 -1,-0.2 -2,-0.8 77,-0.1 0.632 85.6 50.7 -66.2 -16.3 9.0 100.9 4.2 56 74 A N T 3 S+ 0 0 109 75,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.502 106.5 52.3-105.6 -5.4 9.1 102.0 0.5 57 75 A V S < S- 0 0 76 -3,-0.9 2,-0.7 74,-0.2 -4,-0.2 -0.976 79.6-118.3-129.1 141.4 7.6 99.0 -1.2 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.749 37.2 166.8 -77.6 119.2 4.3 97.1 -0.8 59 77 A E - 0 0 100 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.515 50.1-110.4-110.8 -14.2 5.3 93.5 0.1 60 78 A G S S+ 0 0 51 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.393 97.3 87.2 104.0 -2.9 2.0 92.2 1.3 61 79 A N + 0 0 99 -10,-0.2 2,-0.1 2,-0.0 -9,-0.1 0.506 67.9 123.3-101.1 10.6 2.1 91.7 4.9 62 80 A E - 0 0 36 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.343 41.5-171.0 -75.3 146.1 1.1 95.3 5.5 63 81 A Q E -O 50 0C 46 -13,-2.2 -13,-3.1 -2,-0.1 2,-0.6 -0.994 7.5-164.6-123.9 122.5 -1.8 96.7 7.5 64 82 A F E +O 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.949 17.6 169.9-107.6 115.7 -2.4 100.4 7.1 65 83 A I E -O 48 0C 12 -17,-2.8 -17,-3.1 -2,-0.6 2,-0.1 -0.991 29.2-124.1-132.8 130.5 -4.7 101.7 9.9 66 84 A S E -O 47 0C 59 -2,-0.4 25,-2.9 -19,-0.2 2,-0.4 -0.388 27.9-111.3 -69.6 149.1 -5.5 105.3 10.8 67 85 A A E -P 90 0C 22 -21,-2.6 23,-0.2 23,-0.2 -22,-0.1 -0.654 27.6-174.5 -73.0 127.5 -5.1 106.6 14.3 68 86 A S E S+ 0 0 55 21,-2.9 2,-0.3 -2,-0.4 22,-0.2 0.664 75.5 16.7 -93.4 -21.5 -8.4 107.3 15.8 69 87 A K E -P 89 0C 76 20,-1.3 20,-2.3 2,-0.0 2,-0.4 -0.987 58.4-168.8-145.1 141.8 -6.9 108.9 19.0 70 88 A S E -P 88 0C 32 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.900 17.3-170.2-134.5 100.0 -3.4 110.2 19.7 71 89 A I E -P 87 0C 38 16,-3.4 16,-2.9 -2,-0.4 2,-0.2 -0.894 6.8-158.9-109.5 108.3 -3.0 110.8 23.4 72 90 A V E -P 86 0C 46 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.563 39.5 -92.0 -80.5 140.3 0.0 112.6 24.7 73 91 A H > - 0 0 20 12,-2.4 3,-2.1 10,-0.3 -1,-0.1 -0.282 34.7-127.4 -51.2 132.9 0.9 112.1 28.4 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.702 108.1 46.7 -63.6 -15.2 -0.8 115.0 30.3 75 93 A S T 3 S+ 0 0 71 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.242 76.2 138.3-109.9 15.5 2.5 115.9 31.9 76 94 A Y < - 0 0 49 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.345 38.9-157.3 -57.1 131.4 4.7 115.8 28.8 77 95 A N > - 0 0 64 5,-2.1 4,-2.0 1,-0.1 5,-0.2 -0.959 6.7-159.6-113.7 114.1 7.0 118.8 29.0 78 96 A S T 4 S+ 0 0 68 -2,-0.6 181,-0.5 1,-0.2 -1,-0.1 0.488 89.5 48.2 -79.0 2.0 8.2 119.8 25.5 79 97 A N T 4 S+ 0 0 105 179,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.824 123.3 27.3-101.2 -48.0 11.2 121.7 26.9 80 98 A T T 4 S- 0 0 72 2,-0.1 -2,-0.2 1,-0.0 75,-0.1 0.662 96.7-134.2 -85.5 -16.6 12.6 119.2 29.4 81 99 A L >< + 0 0 7 -4,-2.0 3,-0.6 1,-0.2 -3,-0.1 0.556 48.7 156.4 72.0 12.2 11.3 116.2 27.5 82 100 A N T 3 + 0 0 37 1,-0.2 -5,-2.1 -5,-0.2 -1,-0.2 -0.423 62.5 18.7 -66.5 143.5 10.0 114.6 30.7 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.896 76.7 177.8 66.3 43.7 7.1 112.2 30.3 84 102 A D < + 0 0 1 -3,-0.6 2,-0.3 73,-0.2 -1,-0.2 -0.504 33.5 116.8 -80.7 74.5 7.8 111.6 26.5 85 103 A I - 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