==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-JAN-10 3LJO . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.WEGSCHEID-GERLACH,A.HEINE,G.KLEBE . 222 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9407.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.4 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 32.0 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 0.5 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 0.5 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 6.8 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 . 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 3 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.0 18.9 5.1 7.3 2 17 A V B +A 171 0A 9 169,-2.9 169,-2.2 1,-0.2 123,-0.1 -0.906 360.0 7.6-104.1 128.7 22.5 4.9 6.1 3 18 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.676 103.7 117.0 79.4 16.7 23.6 6.9 3.1 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.086 57.1-115.8 -97.9-151.6 20.3 8.8 2.8 5 20 A Y E -B 137 0B 105 132,-2.2 132,-2.7 -3,-0.1 2,-0.4 -0.978 34.6 -83.6-147.5 157.2 19.2 12.4 3.2 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.490 37.8-151.5 -61.3 120.7 17.1 14.6 5.4 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.916 34.6-114.7 -60.9 -42.0 13.5 14.2 4.1 8 23 A G > - 0 0 25 127,-0.5 3,-2.0 -3,-0.0 4,-0.3 0.018 47.8 -54.2 101.9 135.9 12.2 17.5 5.1 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.180 117.8 -12.8 -55.6 127.3 9.5 18.1 7.7 10 25 A N T 3 S+ 0 0 34 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.637 90.7 127.3 60.3 23.7 6.3 16.2 7.0 11 26 A T S < S+ 0 0 82 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.581 77.7 46.3 -78.3 -12.0 7.2 15.2 3.5 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.682 75.0 172.3-123.7 69.5 6.5 11.6 4.4 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.9 0, 0.0 38,-0.3 0.564 72.2 57.3 -69.2 -9.3 3.1 12.2 6.1 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.464 81.7 108.6 -93.5 -7.6 2.3 8.5 6.5 15 30 A Q E < -J 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.578 49.3-174.0 -73.0 124.7 5.5 7.8 8.5 16 31 A V E -J 27 0C 2 11,-2.5 11,-1.1 -2,-0.3 2,-0.5 -0.826 18.5-138.9-118.4 157.9 4.9 7.1 12.2 17 32 A S E -JK 26 49C 0 32,-2.4 32,-2.8 -2,-0.3 2,-0.5 -0.966 13.0-142.5-109.6 129.9 7.3 6.7 15.1 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.7 -2,-0.5 7,-1.0 -0.872 26.0-165.2 -92.9 126.2 6.6 4.0 17.7 19 34 A N E +JK 23 47C 18 28,-3.0 28,-2.3 -2,-0.5 4,-0.2 -0.954 33.2 165.6-122.0 135.1 7.5 5.3 21.1 20 37 A S S S- 0 0 36 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.441 96.3 -51.8-132.9 48.3 8.1 3.6 24.5 21 38 A G S S+ 0 0 73 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.514 139.0 34.9 86.4 2.9 9.8 6.4 26.2 22 39 A Y S S- 0 0 133 -4,-0.0 -2,-2.3 0, 0.0 2,-0.4 -0.896 103.2 -83.5-175.1 157.2 12.2 6.5 23.2 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.679 51.6 159.0 -72.3 128.3 11.8 5.8 19.5 24 41 A F E + 0 0 28 -6,-2.7 2,-0.3 -2,-0.4 151,-0.3 0.563 57.3 0.4-127.0 -14.5 12.1 2.1 18.9 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.4 -0.969 61.1-122.0-163.0 161.7 10.5 1.4 15.5 26 43 A G E -J 17 0C 0 151,-3.1 12,-0.3 -2,-0.3 2,-0.3 -0.455 25.8-179.8 -97.6 179.1 8.7 3.0 12.5 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.5 -2,-0.2 2,-0.4 -0.950 23.1-120.1-165.1 172.9 5.3 2.3 11.0 28 45 A S E -JL 15 36C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.4 -0.994 19.7-131.3-129.0 126.7 3.0 3.5 8.3 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.4 -2,-0.4 6,-0.2 -0.660 27.2 172.3 -73.5 124.5 -0.5 5.0 8.7 30 47 A I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.4 5,-0.2 0.510 68.5 -6.1-116.5 -10.2 -3.0 3.2 6.4 31 48 A N E > S- L 0 34C 54 3,-1.2 3,-0.8 70,-0.1 -1,-0.3 -0.938 89.9 -80.4-161.3-178.3 -6.2 4.8 7.6 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.688 127.3 30.9 -65.1 -15.2 -7.1 7.2 10.5 33 50 A Q T 3 S+ 0 0 79 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.427 110.2 65.7-122.1 3.1 -7.2 4.3 13.0 34 51 A W E < -LM 31 89C 13 -3,-0.8 -4,-2.5 55,-0.2 -3,-1.2 -0.992 48.5-169.4-139.9 138.7 -4.6 1.8 11.9 35 52 A V E -LM 29 88C 0 53,-2.6 53,-3.0 -2,-0.4 2,-0.4 -0.922 15.4-142.9-119.1 143.5 -0.8 1.5 11.4 36 53 A V E +LM 28 87C 0 -8,-2.6 -8,-2.2 -2,-0.3 51,-0.2 -0.921 36.1 147.5-105.0 129.6 1.2 -1.2 9.7 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.2 -2,-0.4 2,-0.3 -0.687 49.2 -70.1-142.7-172.4 4.6 -2.1 11.3 38 55 A A > - 0 0 0 -12,-0.3 3,-1.6 47,-0.3 47,-0.3 -0.732 30.3-132.6 -85.5 135.7 6.9 -5.2 11.8 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.2 -1,-0.1 0.828 108.0 64.6 -56.7 -31.4 5.9 -8.1 14.0 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.614 92.2 65.6 -74.3 -6.7 9.5 -7.9 15.5 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.294 76.5 130.1 -86.0 3.8 8.5 -4.4 16.8 42 59 A Y < + 0 0 122 -3,-2.0 2,-0.3 -4,-0.0 -3,-0.0 -0.356 22.6 131.0 -65.7 138.6 5.9 -5.9 19.1 43 60 A K - 0 0 63 -2,-0.1 3,-0.4 0, 0.0 2,-0.2 -0.961 53.8 -94.8-164.8 168.8 5.9 -4.8 22.7 44 61 A S S S+ 0 0 95 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.496 98.0 38.1 -74.9 156.6 3.5 -3.6 25.4 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.806 74.1 174.8 78.3 30.0 3.0 0.1 26.0 46 63 A I - 0 0 8 -3,-0.4 21,-2.7 -26,-0.1 2,-0.5 -0.582 15.3-167.3 -80.1 128.7 3.2 1.4 22.5 47 64 A Q E -KN 19 66C 52 -28,-2.3 -28,-3.0 -2,-0.4 2,-0.5 -0.976 14.9-143.0-107.6 123.9 2.6 5.1 21.8 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.9 -2,-0.5 2,-0.6 -0.808 11.8-161.0 -88.2 126.9 2.1 6.0 18.2 49 66 A R E -KN 17 64C 49 -32,-2.8 -32,-2.4 -2,-0.5 3,-0.3 -0.934 12.9-179.0-115.5 109.4 3.6 9.4 17.2 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.2 -2,-0.6 -34,-0.1 -0.661 60.2 31.9-102.3 157.3 2.2 10.9 14.0 51 69 A G S S+ 0 0 3 -36,-0.4 -1,-0.2 -38,-0.3 2,-0.2 0.625 85.0 156.6 76.7 14.2 3.2 14.1 12.3 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.444 22.6 148.3 -81.8 142.1 6.8 13.9 13.5 53 71 A D S S+ 0 0 16 1,-0.4 2,-0.8 4,-0.2 -1,-0.2 0.318 81.5 31.3-121.0 -78.7 9.9 15.4 12.1 54 72 A N S > S- 0 0 26 80,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.689 71.9-165.6 -77.7 110.2 12.3 16.1 15.0 55 73 A I T 3 S+ 0 0 25 78,-2.4 -1,-0.2 -2,-0.8 79,-0.1 0.643 84.3 55.7 -75.1 -8.7 11.4 13.3 17.4 56 74 A N T 3 S+ 0 0 115 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.344 105.2 55.7-104.4 4.5 13.3 15.0 20.3 57 75 A V S < S- 0 0 75 -3,-0.9 2,-1.0 76,-0.1 -4,-0.2 -0.998 77.3-129.9-136.8 131.5 11.4 18.4 20.0 58 76 A V + 0 0 115 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.771 41.5 162.4 -77.5 105.7 7.7 19.2 20.2 59 77 A E - 0 0 106 -2,-1.0 -1,-0.2 1,-0.3 2,-0.1 0.523 52.5 -89.7-102.0 -17.4 7.5 21.3 17.1 60 78 A G S S+ 0 0 33 -3,-0.1 -1,-0.3 0, 0.0 3,-0.1 -0.089 102.8 64.2 101.7 147.0 3.9 21.4 16.3 61 79 A N S S+ 0 0 59 1,-0.3 -9,-0.1 -2,-0.1 2,-0.1 0.136 70.4 133.1 87.0 -7.7 1.9 19.0 14.1 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 -11,-0.0 -1,-0.3 -0.324 36.0-168.6 -67.5 145.8 2.5 16.0 16.4 63 81 A Q E -N 50 0C 39 -13,-2.2 -13,-3.0 -3,-0.1 2,-0.5 -0.970 4.3-163.1-130.3 122.6 -0.3 13.7 17.4 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.928 17.3 170.4-104.0 118.1 0.5 11.2 20.2 65 83 A I E -N 48 0C 19 -17,-2.9 -17,-3.1 -2,-0.5 2,-0.1 -0.994 29.7-124.7-135.7 127.3 -2.0 8.3 20.4 66 84 A S E -N 47 0C 59 -2,-0.4 25,-2.8 -19,-0.2 2,-0.3 -0.400 28.4-112.6 -66.2 144.2 -1.8 5.1 22.4 67 85 A A E -O 90 0C 26 -21,-2.7 23,-0.2 23,-0.2 3,-0.1 -0.599 27.6-174.8 -70.4 135.8 -2.1 1.8 20.7 68 86 A S E S+ 0 0 63 21,-3.3 2,-0.3 1,-0.4 22,-0.2 0.734 73.6 17.3 -97.8 -31.9 -5.3 0.0 21.7 69 87 A K E -O 89 0C 104 20,-1.3 20,-2.3 2,-0.0 2,-0.4 -0.993 57.5-167.1-139.1 137.9 -4.5 -3.3 19.9 70 88 A S E -O 88 0C 37 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.976 14.0-167.6-124.7 112.5 -1.2 -4.7 18.5 71 89 A I E -O 87 0C 50 16,-3.6 16,-2.2 -2,-0.4 2,-0.3 -0.865 1.8-163.6-109.7 99.4 -2.0 -7.6 16.2 72 90 A V E -O 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.632 40.6 -92.9 -76.8 137.3 1.1 -9.7 15.3 73 91 A H > - 0 0 25 12,-2.4 3,-2.0 10,-0.3 -1,-0.1 -0.339 32.8-131.5 -49.5 126.4 0.6 -12.0 12.2 74 92 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.757 106.5 48.6 -55.2 -27.0 -0.5 -15.3 13.7 75 93 A S T 3 S+ 0 0 78 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.271 79.6 137.3 -94.7 11.7 2.1 -17.1 11.5 76 94 A Y < - 0 0 54 -3,-2.0 2,-0.5 9,-0.1 7,-0.2 -0.458 39.6-157.2 -59.2 132.7 5.0 -14.8 12.4 77 95 A N > - 0 0 63 5,-2.0 4,-1.9 1,-0.1 5,-0.3 -0.986 7.4-160.6-115.3 117.1 8.3 -16.7 13.0 78 96 A S T 4 S+ 0 0 82 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.567 90.2 51.8 -76.2 -9.3 10.8 -14.8 15.1 79 97 A N T 4 S+ 0 0 143 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.893 124.4 22.4 -91.9 -45.8 13.6 -16.9 13.9 80 98 A T T 4 S- 0 0 68 2,-0.1 -2,-0.2 76,-0.0 77,-0.2 0.563 95.2-133.1 -92.3 -14.5 13.1 -16.6 10.1 81 99 A L >< + 0 0 32 -4,-1.9 3,-1.0 1,-0.2 -3,-0.2 0.609 47.1 161.2 58.6 21.0 11.2 -13.4 10.3 82 100 A N T 3 + 0 0 38 -5,-0.3 -5,-2.0 1,-0.3 -1,-0.2 -0.471 67.0 17.3 -61.8 135.9 8.7 -14.9 7.9 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.887 79.0 177.2 65.1 43.1 5.4 -12.9 8.1 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 -1,-0.2 -0.500 34.9 117.3 -76.8 74.9 7.1 -9.9 9.8 85 103 A I - 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