==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-APR-10 3MI4 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.BRZUSZKIEWICZ,M.DAUTER,Z.DAUTER . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 71 31.8 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 . 13 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 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 . 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 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 . 4 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 0.000 360.0 360.0 360.0 124.1 35.2 20.7 18.7 2 17 A V B +A 171 0A 10 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.877 360.0 7.0-102.9 132.2 37.5 19.9 15.7 3 18 A G S S+ 0 0 49 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.684 102.7 115.8 76.0 19.0 39.1 22.8 13.9 4 19 A G - 0 0 38 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.046 58.5-109.5-100.2-155.3 37.9 25.5 16.3 5 20 A Y E -B 137 0B 99 132,-2.5 132,-2.7 -3,-0.1 2,-0.5 -0.934 34.4 -87.5-140.6 159.8 39.6 27.9 18.7 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.599 36.6-152.0 -71.0 120.5 40.0 28.5 22.4 7 22 A a - 0 0 17 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.894 34.5-114.9 -62.1 -43.6 37.0 30.5 23.4 8 23 A G > - 0 0 26 127,-0.5 3,-1.8 -3,-0.1 4,-0.2 0.011 47.1 -56.1 105.1 143.7 38.6 32.3 26.3 9 24 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.239 117.9 -11.1 -62.6 126.6 37.5 31.9 29.9 10 25 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.645 91.4 125.6 61.9 24.7 33.9 32.7 30.6 11 26 A T S < S+ 0 0 83 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.547 75.3 49.3 -83.6 -7.9 33.3 34.2 27.1 12 27 A V S > S+ 0 0 8 -4,-0.2 3,-2.0 87,-0.1 -1,-0.2 -0.776 74.6 175.2-127.2 74.7 30.4 31.7 26.6 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.633 72.0 55.9 -76.0 -10.7 28.6 32.3 29.9 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.467 81.5 109.7 -89.2 -8.9 25.6 30.1 29.1 15 30 A Q E < -J 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.602 48.8-172.7 -74.6 130.6 27.7 27.0 28.4 16 31 A V E -J 27 0C 0 11,-2.6 11,-1.2 -2,-0.4 2,-0.5 -0.834 18.9-140.5-116.2 154.7 27.4 24.3 31.1 17 32 A S E -JK 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.968 15.4-142.9-108.3 130.3 29.3 21.1 31.7 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-1.0 -0.849 24.3-167.5 -92.1 128.2 27.2 18.1 32.8 19 34 A N E +JK 23 47C 19 28,-2.7 28,-2.7 -2,-0.5 4,-0.2 -0.958 31.5 167.3-127.3 130.7 29.2 16.1 35.3 20 37 A S S S- 0 0 32 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.290 97.8 -47.0-128.5 46.5 28.6 12.6 36.8 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.217 140.5 29.6 101.8 -9.2 32.1 12.3 38.3 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.923 102.3 -82.0-170.4 153.0 33.5 13.5 35.0 23 40 A H E +J 19 0C 38 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.515 51.3 158.7 -64.2 133.8 32.4 15.8 32.1 24 41 A F E + 0 0 33 -6,-2.5 2,-0.3 1,-0.5 151,-0.2 0.535 57.3 1.0-132.0 -18.0 30.1 13.9 29.8 25 42 A b E -J 18 0C 8 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.5 -0.975 62.6-118.2-161.3 161.3 28.0 16.4 27.8 26 43 A G E +J 17 0C 0 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.408 27.4 177.4 -92.0 179.0 27.3 20.1 27.4 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.6 -2,-0.1 2,-0.4 -0.951 24.4-116.7-168.7 175.8 24.2 22.1 28.0 28 45 A S E -JL 15 36C 0 8,-2.4 8,-2.6 -2,-0.3 2,-0.5 -0.990 20.2-129.7-130.7 130.1 22.9 25.7 27.9 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.3 -2,-0.4 6,-0.2 -0.657 27.7 172.8 -77.7 123.2 21.6 27.8 30.8 30 47 A I E - 0 0 19 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.602 67.3 -10.5-112.4 -13.8 18.2 29.2 29.8 31 48 A N E > S- L 0 34C 50 3,-1.2 3,-0.7 70,-0.1 -1,-0.3 -0.920 89.6 -76.7-161.5-176.5 17.2 30.7 33.2 32 49 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.685 128.3 29.8 -63.1 -16.9 18.5 30.6 36.8 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.477 109.9 67.9-119.4 -4.2 17.0 27.2 37.4 34 51 A W E < -LM 31 89C 2 -3,-0.7 -4,-2.6 55,-0.2 -3,-1.2 -0.977 46.8-171.0-136.4 139.5 17.0 25.3 34.1 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.6 -2,-0.4 2,-0.4 -0.944 14.6-145.9-120.5 142.1 19.4 23.9 31.5 36 53 A V E +LM 28 87C 0 -8,-2.6 -8,-2.4 -2,-0.4 2,-0.2 -0.914 33.3 148.2-105.1 135.0 18.6 22.6 28.0 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.4 -0.733 49.9 -67.9-144.0-168.7 20.7 19.6 26.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.8 47,-0.3 47,-0.3 -0.747 32.5-134.0 -90.4 139.5 20.3 16.6 24.4 39 56 A A G > S+ 0 0 2 -2,-0.4 3,-2.1 1,-0.3 -1,-0.1 0.825 105.8 65.7 -57.7 -32.1 18.1 13.7 25.5 40 57 A H G 3 S+ 0 0 69 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.645 93.8 62.3 -70.2 -9.3 20.8 11.3 24.5 41 58 A b G < S+ 0 0 4 -3,-1.8 -1,-0.3 -15,-0.1 -2,-0.2 0.398 77.6 131.1 -86.0 -1.2 22.8 12.8 27.4 42 59 A Y < + 0 0 129 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.280 20.0 136.4 -57.0 138.2 20.2 11.7 30.0 43 60 A K - 0 0 54 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.939 51.3-104.3-164.1 164.7 21.5 9.9 33.0 44 61 A S S S+ 0 0 92 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.451 94.9 45.4 -82.1 163.7 20.7 10.1 36.8 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.857 73.2 170.6 78.1 31.1 23.1 11.8 39.2 46 63 A I - 0 0 7 -3,-0.3 21,-2.8 -26,-0.1 2,-0.5 -0.647 20.2-167.1 -81.2 132.0 23.9 14.9 37.2 47 64 A Q E -KN 19 66C 48 -28,-2.7 -28,-2.7 -2,-0.4 2,-0.5 -0.979 17.8-141.7-108.9 125.9 25.8 17.8 38.7 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.763 11.4-157.2 -87.1 130.3 25.6 21.0 36.5 49 66 A R E -KN 17 64C 51 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.939 14.1-178.7-116.2 111.0 28.8 22.9 36.4 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.676 60.8 32.0-101.3 158.5 28.4 26.6 35.5 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.695 84.2 155.5 70.8 19.2 31.1 29.2 35.1 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.574 22.2 150.1 -85.3 143.8 33.6 26.7 33.8 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.7 -2,-0.3 -1,-0.2 0.392 81.5 30.2-119.1 -83.3 36.7 27.2 31.6 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.669 72.8-160.2 -75.0 114.4 39.2 24.6 32.5 55 73 A I T 3 S+ 0 0 30 78,-2.6 -1,-0.2 -2,-0.7 79,-0.1 0.574 88.1 51.6 -75.0 -6.4 37.0 21.6 33.6 56 74 A N T 3 S+ 0 0 126 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.392 105.8 57.7-108.0 1.6 40.0 20.1 35.5 57 75 A V S < S- 0 0 77 -3,-1.1 2,-0.7 76,-0.2 -4,-0.3 -0.998 78.0-128.1-134.9 133.1 41.0 23.1 37.6 58 76 A V + 0 0 118 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.723 34.2 171.5 -79.7 113.2 39.0 25.2 40.0 59 77 A E - 0 0 98 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.581 50.6 -98.3-106.7 -13.4 39.6 28.8 38.7 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.337 103.9 74.0 119.8 -7.4 37.2 30.8 40.7 61 79 A N + 0 0 64 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.332 67.2 121.0-116.8 6.2 34.0 31.5 38.8 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.319 39.9-167.5 -72.3 151.9 32.4 28.0 39.0 63 81 A Q E -N 50 0C 39 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.971 7.3-163.4-131.2 122.1 29.0 27.2 40.4 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.937 16.8 169.8-105.5 119.1 28.4 23.4 41.0 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.990 28.8-128.9-136.3 123.8 24.7 22.6 41.4 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.402 28.7-111.2 -69.4 147.2 23.1 19.2 41.5 67 85 A A E -O 90 0C 19 -21,-2.8 23,-0.3 23,-0.2 3,-0.1 -0.543 22.4-168.3 -72.4 140.1 20.1 18.5 39.3 68 86 A S E S+ 0 0 66 21,-2.6 2,-0.3 1,-0.4 22,-0.2 0.699 72.2 0.1 -93.5 -27.3 16.8 17.9 41.0 69 87 A K E -O 89 0C 91 20,-1.1 20,-2.7 2,-0.0 2,-0.4 -0.980 56.4-155.7-159.0 146.4 14.9 16.6 38.0 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.983 7.1-162.4-128.5 149.1 15.5 15.9 34.3 71 89 A I E -O 87 0C 36 16,-2.9 16,-2.5 -2,-0.4 2,-0.2 -0.939 5.8-157.4-134.2 102.4 12.7 15.8 31.7 72 90 A V E -O 86 0C 47 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.579 42.7 -87.6 -72.7 145.4 13.5 14.0 28.3 73 91 A H > - 0 0 23 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.234 35.7-122.5 -55.0 141.6 11.2 15.2 25.5 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.716 110.1 40.2 -61.1 -21.6 8.0 13.2 25.4 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.161 79.2 143.2-114.1 16.3 8.7 12.0 21.8 76 94 A Y < - 0 0 56 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.372 32.0-163.3 -59.5 131.6 12.4 11.4 22.0 77 95 A N > - 0 0 65 5,-2.2 4,-2.1 1,-0.1 5,-0.5 -0.963 7.2-163.7-118.8 111.3 13.4 8.4 19.9 78 96 A S T 4 S+ 0 0 77 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.666 87.0 56.5 -71.5 -17.0 16.9 7.1 20.8 79 97 A N T 4 S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.897 123.4 21.8 -76.9 -45.6 17.2 5.1 17.6 80 98 A T T 4 S- 0 0 73 2,-0.1 -2,-0.2 -3,-0.1 77,-0.1 0.572 96.9-130.2 -95.0 -16.5 16.7 8.0 15.2 81 99 A L >< + 0 0 31 -4,-2.1 3,-0.9 1,-0.3 2,-0.2 0.585 50.0 159.4 64.5 17.7 17.6 10.8 17.6 82 100 A N T 3 + 0 0 37 -5,-0.5 -5,-2.2 1,-0.3 -1,-0.3 -0.480 67.6 14.9 -66.5 137.2 14.4 12.6 16.6 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.901 79.8 179.2 63.2 46.9 13.5 15.1 19.4 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.480 36.6 111.8 -83.4 77.5 17.0 15.0 20.9 85 103 A I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.996 37.1 176.2-151.6 143.5 16.3 17.5 23.7 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.984 20.2-137.4-146.9 152.7 16.0 17.4 27.5 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-2.9 -2,-0.3 2,-0.4 -0.902 14.0-163.0-111.6 142.4 15.5 19.9 30.3 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.7 -2,-0.4 2,-0.4 -0.993 6.9-151.2-127.0 125.2 17.4 19.7 33.6 89 107 A K E -MO 34 69C 38 -20,-2.7 -21,-2.6 -2,-0.4 -20,-1.1 -0.812 15.5-131.5 -97.6 137.9 16.2 21.6 36.7 90 108 A L E - 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0 0 27 -88,-1.6 -72,-0.3 -2,-0.4 2,-0.1 -0.990 44.4-112.3-145.6 147.7 24.3 34.0 32.2 102 120 A S - 0 0 59 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.391 24.9-134.6 -75.8 157.1 21.2 32.6 30.5 103 121 A I - 0 0 16 -74,-2.3 83,-0.1 -89,-0.2 2,-0.1 -0.934 26.5-111.6-110.4 138.8 20.9 32.5 26.7 104 122 A S B -c 186 0B 67 81,-0.7 83,-2.8 -2,-0.4 3,-0.1 -0.375 24.5-123.0 -68.7 145.0 17.6 33.6 25.1 105 123 A L - 0 0 32 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.499 37.9 -97.4 -77.2 154.5 15.3 31.1 23.3 106 124 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.326 20.0-159.9 -71.4 149.5 14.5 31.9 19.7 107 125 A T S S+ 0 0 134 1,-0.4 2,-0.3 -3,-0.1 -2,-0.0 0.595 82.7 11.0-104.8 -1.9 11.3 33.6 18.6 108 127 A S S S- 0 0 82 0, 0.0 -1,-0.4 0, 0.0 102,-0.1 -0.957 93.9 -87.3-155.3 162.9 11.5 32.3 15.1 109 128 A c - 0 0 54 -2,-0.3 2,-0.1 -3,-0.1 79,-0.0 -0.287 43.3-116.9 -70.4 148.2 13.7 29.6 13.3 110 129 A A - 0 0 28 78,-0.1 2,-0.3 1,-0.1 -1,-0.1 -0.443 28.3-122.2 -80.4 163.8 17.1 30.6 11.9 111 130 A S > - 0 0 79 -2,-0.1 3,-2.2 1,-0.1 31,-0.3 -0.789 28.3 -89.9-109.9 150.3 17.9 30.4 8.2 112 132 A A T 3 S+ 0 0 59 -2,-0.3 31,-0.2 1,-0.3 3,-0.1 -0.293 114.0 36.3 -53.4 139.9 20.5 28.5 6.2 113 133 A G T 3 S+ 0 0 59 29,-2.7 -1,-0.3 1,-0.4 2,-0.2 0.093 83.0 130.0 97.3 -18.6 23.5 30.8 5.9 114 134 A T < - 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