==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-OCT-12 4HGC . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.KRZYWDA,M.JASKOLSKI,K.ROLKA,M.STAWIKOWSKI . 234 3 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9322.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 145 62.0 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 31.2 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 . 18 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.0 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 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 . 3 2 3 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 1 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 0.000 360.0 360.0 360.0 123.3 18.7 5.5 7.1 2 17 A V B +A 171 0A 7 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.876 360.0 10.3-101.3 131.7 22.3 5.4 5.8 3 18 A G S S+ 0 0 41 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.691 103.0 115.4 80.9 16.0 23.1 7.3 2.6 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.014 57.4-115.9-101.7-155.8 19.8 9.1 2.4 5 20 A Y E -B 137 0B 99 132,-2.4 132,-2.9 -3,-0.1 2,-0.5 -0.946 35.6 -83.2-144.4 159.2 18.6 12.7 2.7 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.528 37.4-152.0 -64.6 121.1 16.5 15.0 4.9 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.913 34.5-115.9 -61.0 -46.4 13.0 14.4 3.8 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 -0.049 47.8 -53.7 105.2 138.6 11.6 17.8 4.8 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.267 118.6 -12.2 -55.7 125.1 9.0 18.4 7.4 10 25 A N T 3 S+ 0 0 25 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.619 91.0 127.2 63.0 21.2 5.8 16.4 7.0 11 26 A T S < S+ 0 0 83 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.561 77.5 46.5 -78.2 -10.8 6.7 15.3 3.4 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.2 -0.701 75.8 173.0-126.2 75.1 6.1 11.7 4.4 13 28 A P T 3 S+ 0 0 28 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.579 71.2 57.0 -76.2 -9.5 2.8 12.3 6.2 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.458 81.3 109.9 -89.4 -8.6 2.0 8.6 6.8 15 30 A Q E < -J 28 0C 4 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.581 48.3-174.9 -73.1 128.2 5.3 8.0 8.7 16 31 A V E -J 27 0C 1 11,-2.5 11,-1.2 -2,-0.3 2,-0.4 -0.831 19.9-138.0-118.6 156.7 4.9 7.4 12.4 17 32 A S E -JK 26 49C 1 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.962 14.2-142.5-107.2 135.0 7.3 6.9 15.3 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.5 -2,-0.4 7,-1.0 -0.869 25.7-168.7 -97.0 125.2 6.6 4.2 17.9 19 34 A N E +JK 23 47C 18 28,-2.8 28,-2.3 -2,-0.5 4,-0.2 -0.972 32.0 166.8-126.8 131.9 7.6 5.5 21.3 20 37 A S S S- 0 0 35 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.384 96.5 -50.8-129.9 50.8 8.0 3.8 24.7 21 38 A G S S+ 0 0 74 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.502 140.1 37.5 84.4 4.3 9.8 6.7 26.4 22 39 A Y S S- 0 0 105 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.873 101.2 -90.0-173.8 151.0 12.1 6.6 23.4 23 40 A H E +J 19 0C 22 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.610 50.3 159.1 -68.9 128.9 11.7 6.1 19.7 24 41 A F E - 0 0 5 -6,-2.5 207,-1.3 1,-0.5 2,-0.3 0.569 57.3 -1.2-130.1 -13.0 12.2 2.4 19.0 25 42 A b E -J 18 0C 0 -7,-1.0 -7,-3.1 205,-0.2 -1,-0.5 -0.970 60.8-122.8-166.3 161.9 10.5 1.7 15.6 26 43 A G E +J 17 0C 1 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.418 25.0 178.4-100.9-177.6 8.6 3.2 12.7 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.2 2,-0.4 -0.958 24.3-112.5-170.5 176.8 5.3 2.5 11.2 28 45 A S E -JL 15 36C 1 8,-2.4 8,-2.8 -2,-0.3 2,-0.5 -0.989 20.2-130.5-131.1 126.7 2.8 3.6 8.6 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.658 27.0 172.9 -76.6 122.9 -0.6 5.1 9.0 30 47 A I E - 0 0 19 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.568 67.6 -8.6-111.3 -11.9 -3.1 3.3 6.8 31 48 A N E > S- L 0 34C 49 3,-1.3 3,-0.9 70,-0.1 -1,-0.3 -0.922 90.2 -78.2-162.7-178.0 -6.4 4.9 8.0 32 49 A S T 3 S+ 0 0 36 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.671 128.0 30.2 -64.2 -18.3 -7.3 7.3 10.8 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.387 110.3 67.3-119.5 -0.6 -7.3 4.5 13.4 34 51 A W E < -LM 31 89C 5 -3,-0.9 -4,-2.6 55,-0.2 -3,-1.3 -0.989 48.4-170.0-137.8 140.7 -4.7 1.9 12.3 35 52 A V E -LM 29 88C 0 53,-2.5 53,-2.9 -2,-0.4 2,-0.5 -0.947 15.1-142.9-121.7 142.1 -0.9 1.7 11.7 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.903 35.3 146.3-102.8 131.0 1.1 -1.0 10.0 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.716 49.7 -67.5-143.8-170.2 4.5 -1.9 11.5 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.714 30.6-133.5 -86.9 141.0 6.8 -4.9 12.0 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.846 107.6 63.7 -54.9 -35.9 5.9 -7.8 14.3 40 57 A H G 3 S+ 0 0 15 1,-0.3 -1,-0.3 41,-0.1 188,-0.0 0.628 94.3 62.4 -66.8 -16.4 9.4 -7.7 15.7 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.438 77.6 128.9 -82.7 -4.2 8.5 -4.2 17.0 42 59 A Y < + 0 0 117 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.280 22.8 135.3 -58.0 136.5 5.8 -5.5 19.3 43 60 A K - 0 0 52 -2,-0.0 3,-0.4 0, 0.0 2,-0.1 -0.933 53.4 -98.6-160.6 164.9 5.7 -4.5 22.9 44 61 A S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.345 98.8 40.9 -71.3 162.1 3.2 -3.3 25.4 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.802 73.2 170.2 74.7 30.0 3.0 0.4 26.1 46 63 A I - 0 0 6 -3,-0.4 21,-2.7 -26,-0.1 2,-0.5 -0.626 17.4-166.8 -80.2 131.4 3.2 1.8 22.6 47 64 A Q E -KN 19 66C 51 -28,-2.3 -28,-2.8 -2,-0.4 2,-0.5 -0.965 15.2-142.7-107.9 128.1 2.5 5.4 22.0 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.8 -2,-0.5 2,-0.6 -0.808 10.2-158.8 -92.1 127.9 2.1 6.3 18.3 49 66 A R E -KN 17 64C 50 -32,-2.9 -32,-2.3 -2,-0.5 3,-0.3 -0.949 14.1-177.1-112.3 110.2 3.6 9.7 17.3 50 67 A L E + N 0 63C 1 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.688 60.4 30.1-100.4 160.2 2.1 11.1 14.1 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 -38,-0.3 10,-0.2 0.662 83.8 156.2 65.7 18.8 3.0 14.3 12.3 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.535 20.4 150.4 -79.2 144.2 6.6 14.2 13.5 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.9 4,-0.3 -1,-0.1 0.395 80.6 31.7-121.0 -79.1 9.7 15.8 11.9 54 72 A N S > S- 0 0 23 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.687 73.6-162.5 -76.0 110.5 12.1 16.6 14.6 55 73 A I T 3 S+ 0 0 27 78,-2.6 -1,-0.2 -2,-0.9 79,-0.1 0.591 85.9 52.0 -74.7 -5.2 11.4 13.7 17.0 56 74 A N T 3 S+ 0 0 110 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.365 105.1 56.4-108.4 -1.8 13.2 15.6 19.8 57 75 A V S < S- 0 0 75 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.997 78.8-126.7-134.9 133.0 11.4 19.0 19.6 58 76 A V + 0 0 120 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.755 39.5 165.2 -77.3 112.7 7.6 19.8 19.8 59 77 A E - 0 0 103 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.610 53.2 -95.7-107.5 -18.2 7.2 21.7 16.5 60 78 A G S S+ 0 0 56 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.589 103.7 75.7 113.5 -0.5 3.4 21.8 16.1 61 79 A N + 0 0 45 -10,-0.2 2,-0.1 -11,-0.1 -9,-0.1 0.386 67.2 123.4-115.0 5.8 2.1 19.1 13.8 62 80 A E - 0 0 36 -13,-0.1 2,-0.4 -11,-0.0 -11,-0.2 -0.360 37.1-173.3 -68.7 143.1 2.4 16.2 16.3 63 81 A Q E -N 50 0C 39 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.982 8.0-162.4-128.6 122.4 -0.4 14.0 17.4 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.928 17.2 169.9-104.0 119.8 0.5 11.6 20.2 65 83 A I E -N 48 0C 13 -17,-2.8 -17,-2.9 -2,-0.6 2,-0.1 -0.992 29.5-126.3-137.9 127.8 -2.0 8.7 20.5 66 84 A S E -N 47 0C 58 -2,-0.4 25,-2.9 -19,-0.2 2,-0.3 -0.401 29.4-110.5 -68.5 145.1 -1.7 5.5 22.6 67 85 A A E -O 90 0C 24 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.588 28.0-174.8 -69.2 132.9 -2.1 2.2 21.0 68 86 A S E S+ 0 0 63 21,-3.0 2,-0.3 1,-0.3 22,-0.2 0.634 75.3 20.0 -93.6 -30.0 -5.3 0.4 22.1 69 87 A K E -O 89 0C 75 20,-1.5 20,-2.4 2,-0.0 2,-0.4 -0.990 57.9-170.0-141.4 138.7 -4.5 -2.8 20.2 70 88 A S E -O 88 0C 35 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.957 15.9-170.7-133.5 108.3 -1.2 -4.2 18.9 71 89 A I E -O 87 0C 38 16,-3.6 16,-2.4 -2,-0.4 2,-0.3 -0.875 5.5-162.7-116.1 101.8 -1.9 -7.3 16.7 72 90 A V E -O 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.611 39.7 -94.3 -79.0 141.3 1.1 -9.4 15.6 73 91 A H > - 0 0 25 12,-2.4 3,-2.1 -2,-0.3 -1,-0.1 -0.270 32.0-127.8 -54.7 133.9 0.4 -11.7 12.7 74 92 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.769 108.0 48.7 -60.1 -21.3 -0.6 -15.2 14.1 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.236 77.0 136.2-104.4 13.7 2.1 -16.8 11.9 76 94 A Y < - 0 0 53 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.394 39.0-158.8 -61.8 127.9 5.0 -14.5 12.8 77 95 A N > - 0 0 67 5,-2.0 4,-2.5 -2,-0.1 5,-0.4 -0.965 6.8-159.9-110.5 115.4 8.1 -16.6 13.4 78 96 A S T 4 S+ 0 0 63 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.550 88.6 51.0 -75.5 -12.9 10.7 -14.7 15.4 79 97 A N T 4 S+ 0 0 116 3,-0.1 -1,-0.2 157,-0.0 -2,-0.0 0.857 124.2 25.5 -86.1 -40.9 13.6 -16.8 14.3 80 98 A T T 4 S- 0 0 62 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.661 96.0-133.4 -91.7 -20.8 13.0 -16.6 10.5 81 99 A L >< + 0 0 1 -4,-2.5 3,-0.8 1,-0.3 -3,-0.2 0.569 48.5 158.4 68.8 15.6 11.2 -13.3 10.6 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-2.0 1,-0.2 -1,-0.3 -0.480 65.7 18.0 -62.8 141.6 8.5 -14.8 8.3 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.878 78.6 176.9 61.0 47.7 5.3 -12.8 8.5 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.472 34.2 116.1 -84.0 75.4 7.0 -9.8 10.1 85 103 A I - 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