==== 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 3LJJ . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.WEGSCHEID-GERLACH,A.HEINE,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9322.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 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 . 69 30.9 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 . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.3 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 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.2 19.0 5.1 7.1 2 17 A V B +A 171 0A 7 169,-2.8 169,-2.4 1,-0.2 123,-0.1 -0.888 360.0 7.9-102.7 129.2 22.6 5.0 5.9 3 18 A G S S+ 0 0 45 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.642 103.4 118.0 77.1 18.0 23.7 7.0 2.9 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.094 56.6-115.0 -98.0-151.5 20.4 8.9 2.7 5 20 A Y E -B 137 0B 104 132,-2.3 132,-2.7 -3,-0.1 2,-0.5 -0.959 34.5 -86.4-143.6 160.3 19.3 12.5 3.0 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.549 36.2-151.2 -67.6 121.2 17.1 14.7 5.3 7 22 A a - 0 0 19 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.903 34.3-116.1 -62.3 -40.7 13.6 14.3 4.0 8 23 A G > - 0 0 27 127,-0.5 3,-1.8 -3,-0.0 4,-0.3 0.035 48.0 -52.7 100.5 139.3 12.3 17.7 5.0 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.151 117.8 -12.3 -56.1 127.9 9.5 18.3 7.6 10 25 A N T 3 S+ 0 0 39 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.633 89.9 127.5 59.9 21.7 6.3 16.4 7.0 11 26 A T S < S+ 0 0 81 -3,-1.8 -1,-0.1 1,-0.2 -2,-0.1 0.568 77.4 46.6 -76.1 -12.4 7.3 15.4 3.4 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.1 87,-0.1 -1,-0.2 -0.698 74.4 172.8-124.3 68.8 6.5 11.7 4.3 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.570 71.9 57.4 -71.7 -7.6 3.1 12.3 6.1 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.0 88,-0.1 2,-0.4 0.420 82.2 107.5 -91.7 -8.4 2.3 8.6 6.5 15 30 A Q E < -J 28 0C 6 -3,-2.1 36,-0.4 13,-0.2 37,-0.3 -0.616 49.1-175.8 -77.0 128.9 5.5 7.9 8.4 16 31 A V E -J 27 0C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.4 -0.820 20.3-136.1-121.5 162.5 5.0 7.3 12.1 17 32 A S E -JK 26 49C 1 32,-2.3 32,-3.0 -2,-0.3 2,-0.5 -0.975 13.6-142.0-111.8 130.1 7.3 6.8 15.0 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.6 -2,-0.4 7,-1.1 -0.854 27.6-166.8 -92.6 126.6 6.6 4.0 17.6 19 34 A N E +JK 23 47C 16 28,-2.6 28,-2.2 -2,-0.5 4,-0.2 -0.954 33.0 165.6-124.5 130.9 7.6 5.4 20.9 20 37 A S S S- 0 0 39 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.349 96.4 -52.0-131.1 49.5 8.1 3.7 24.4 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.455 138.8 37.3 84.1 6.9 9.9 6.5 26.0 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.2 0, 0.0 2,-0.4 -0.862 102.2 -86.6-174.2 151.8 12.3 6.5 23.0 23 40 A H E +J 19 0C 34 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.627 51.7 159.4 -66.3 130.0 11.9 5.9 19.3 24 41 A F E - 0 0 27 -6,-2.6 2,-0.3 1,-0.4 151,-0.3 0.547 57.5 -1.1-126.7 -15.3 12.2 2.2 18.7 25 42 A b E -J 18 0C 7 -7,-1.1 -7,-3.1 151,-0.1 -1,-0.4 -0.980 60.6-122.3-165.1 161.1 10.5 1.5 15.3 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.487 26.0 176.8 -98.2 179.2 8.7 3.1 12.4 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.949 24.5-114.8-168.2 177.0 5.3 2.4 10.9 28 45 A S E -JL 15 36C 1 8,-2.2 8,-2.7 -2,-0.3 2,-0.4 -0.998 19.3-129.8-130.3 128.0 2.9 3.6 8.2 29 46 A L E + L 0 35C 0 -15,-2.0 74,-2.3 -2,-0.4 6,-0.2 -0.631 27.7 171.9 -73.8 124.0 -0.6 5.2 8.6 30 47 A I E - 0 0 20 4,-2.6 2,-0.3 -2,-0.4 5,-0.2 0.598 67.5 -8.9-114.4 -12.5 -3.1 3.4 6.4 31 48 A N E > S- L 0 34C 51 3,-1.3 3,-1.0 70,-0.1 -1,-0.4 -0.902 89.6 -78.4-161.5-177.6 -6.3 5.0 7.6 32 49 A S T 3 S+ 0 0 36 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.659 128.4 29.4 -65.2 -14.2 -7.3 7.3 10.5 33 50 A Q T 3 S+ 0 0 82 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.398 109.7 69.2-122.8 1.7 -7.3 4.4 13.0 34 51 A W E < -LM 31 89C 6 -3,-1.0 -4,-2.6 55,-0.2 -3,-1.3 -0.990 47.9-169.9-138.4 138.7 -4.7 1.9 11.8 35 52 A V E -LM 29 88C 0 53,-2.5 53,-3.1 -2,-0.4 2,-0.5 -0.922 14.4-145.0-117.4 140.6 -0.9 1.6 11.4 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.2 -2,-0.3 2,-0.2 -0.900 36.1 144.2-104.2 129.4 1.1 -1.1 9.6 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.4 -0.739 49.8 -66.9-143.7-165.7 4.5 -2.0 11.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.775 28.7-134.3 -95.7 140.0 6.8 -5.1 11.7 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-1.9 1,-0.3 -1,-0.1 0.806 107.5 61.9 -58.1 -31.8 5.9 -8.0 13.9 40 57 A H G 3 S+ 0 0 67 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.622 94.6 64.1 -73.9 -7.2 9.5 -7.8 15.4 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.419 77.6 129.3 -87.6 -1.7 8.6 -4.4 16.6 42 59 A Y < + 0 0 124 -3,-1.9 2,-0.3 -4,-0.1 -3,-0.0 -0.297 23.2 135.2 -57.4 139.7 5.9 -5.8 18.9 43 60 A K - 0 0 60 -2,-0.0 3,-0.4 0, 0.0 2,-0.1 -0.930 53.1 -95.3-164.1 167.3 5.9 -4.7 22.6 44 61 A S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.412 99.1 35.2 -70.5 156.8 3.4 -3.5 25.2 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.785 73.3 173.2 76.4 27.2 2.9 0.2 25.8 46 63 A I - 0 0 8 -3,-0.4 21,-2.4 -26,-0.1 2,-0.5 -0.560 15.4-166.8 -78.2 132.3 3.3 1.5 22.3 47 64 A Q E -KN 19 66C 52 -28,-2.2 -28,-2.6 -2,-0.3 2,-0.5 -0.974 15.8-141.7-110.0 126.3 2.5 5.2 21.7 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.815 10.4-157.2 -92.7 129.4 2.2 6.1 18.0 49 66 A R E -KN 17 64C 46 -32,-3.0 -32,-2.3 -2,-0.5 3,-0.3 -0.952 13.9-176.2-112.5 111.2 3.7 9.5 17.1 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.0 -2,-0.6 -34,-0.1 -0.669 61.7 28.6-101.8 152.7 2.2 11.0 13.9 51 69 A G S S+ 0 0 4 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.595 85.0 156.5 76.6 11.0 3.2 14.3 12.2 52 70 A E + 0 0 11 -37,-0.3 -42,-0.4 -3,-0.3 -1,-0.2 -0.415 21.9 149.8 -77.3 140.9 6.8 14.0 13.4 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.2 -1,-0.2 0.381 80.8 31.2-119.9 -78.3 10.0 15.5 12.0 54 72 A N S > S- 0 0 26 80,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.734 72.7-163.7 -75.3 108.9 12.4 16.2 14.8 55 73 A I T 3 S+ 0 0 24 78,-2.3 -1,-0.2 -2,-0.8 79,-0.1 0.530 84.5 54.5 -70.6 -7.2 11.5 13.4 17.2 56 74 A N T 3 S+ 0 0 114 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.367 105.2 54.8-109.3 2.7 13.3 15.1 20.1 57 75 A V S < S- 0 0 75 -3,-0.9 2,-0.9 76,-0.2 -4,-0.2 -1.000 78.2-128.3-134.8 132.5 11.5 18.5 19.9 58 76 A V + 0 0 115 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.767 40.9 163.3 -78.9 105.6 7.8 19.3 20.0 59 77 A E - 0 0 106 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.561 52.2 -89.0-100.6 -19.4 7.7 21.5 16.9 60 78 A G S S+ 0 0 35 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.167 102.4 63.3 108.2 148.2 3.9 21.5 16.2 61 79 A N + 0 0 75 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.199 69.4 134.0 87.6 -6.3 1.9 19.1 14.1 62 80 A E - 0 0 33 -11,-0.0 2,-0.4 -13,-0.0 -1,-0.3 -0.446 35.3-168.7 -69.6 145.0 2.5 16.1 16.3 63 81 A Q E -N 50 0C 39 -13,-2.0 -13,-3.0 -2,-0.1 2,-0.6 -0.982 4.5-163.8-127.5 119.4 -0.3 13.8 17.3 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.938 16.6 170.7-102.8 119.7 0.6 11.3 20.1 65 83 A I E -N 48 0C 13 -17,-2.8 -17,-3.0 -2,-0.6 2,-0.1 -0.994 29.7-126.0-134.1 126.7 -2.0 8.4 20.2 66 84 A S E -N 47 0C 55 -2,-0.4 25,-2.5 -19,-0.2 26,-0.3 -0.356 29.0-112.7 -67.3 149.3 -1.8 5.2 22.3 67 85 A A E -O 90 0C 23 -21,-2.4 23,-0.3 23,-0.2 3,-0.1 -0.680 25.5-171.0 -72.0 135.5 -2.2 1.9 20.5 68 86 A S E S+ 0 0 61 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.668 74.9 15.8 -96.1 -26.5 -5.3 0.1 21.6 69 87 A K E -O 89 0C 77 20,-1.3 20,-2.6 2,-0.0 2,-0.4 -0.983 57.7-165.8-144.2 138.9 -4.5 -3.1 19.9 70 88 A S E -O 88 0C 36 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.982 14.7-167.3-126.2 112.2 -1.3 -4.5 18.4 71 89 A I E -O 87 0C 37 16,-3.5 16,-2.6 -2,-0.4 2,-0.3 -0.869 1.4-163.6-109.4 98.4 -2.1 -7.5 16.1 72 90 A V E -O 86 0C 43 -2,-0.7 14,-0.2 14,-0.3 12,-0.1 -0.635 40.1 -91.7 -76.9 139.0 1.0 -9.6 15.1 73 91 A H > - 0 0 25 12,-2.3 3,-2.3 10,-0.3 -1,-0.1 -0.306 33.0-132.9 -52.8 124.4 0.5 -11.9 12.2 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.756 105.5 48.8 -57.4 -23.6 -0.5 -15.2 13.7 75 93 A S T 3 S+ 0 0 79 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.207 80.0 137.0 -97.2 15.6 2.0 -17.1 11.5 76 94 A Y < - 0 0 56 -3,-2.3 2,-0.5 9,-0.1 7,-0.2 -0.498 39.2-158.1 -61.2 134.3 4.9 -14.8 12.3 77 95 A N > - 0 0 65 5,-1.8 4,-2.3 -2,-0.1 5,-0.4 -0.987 8.0-159.2-117.8 120.1 8.2 -16.6 13.0 78 96 A S T 4 S+ 0 0 80 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.562 89.9 51.4 -78.8 -8.0 10.7 -14.7 15.0 79 97 A N T 4 S+ 0 0 142 3,-0.1 -1,-0.2 1,-0.0 -2,-0.0 0.880 124.0 23.3 -91.1 -45.3 13.6 -16.8 13.8 80 98 A T T 4 S- 0 0 72 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.649 95.4-134.4 -92.1 -16.4 13.0 -16.6 10.1 81 99 A L >< + 0 0 27 -4,-2.3 3,-1.0 1,-0.3 2,-0.2 0.604 46.5 160.4 65.7 19.4 11.1 -13.3 10.2 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-1.8 1,-0.2 -1,-0.3 -0.488 66.0 19.1 -65.2 139.7 8.6 -14.8 7.8 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.2 -2,-0.2 -10,-0.3 0.895 79.2 177.2 61.3 44.2 5.3 -12.8 8.1 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 -1,-0.2 -0.457 34.5 115.2 -79.5 75.9 7.0 -9.9 9.7 85 103 A I - 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