==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-MAY-11 3RXB . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.YAMANE,M.YAO,Y.ZHOU,I.TANAKA . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.2 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 . 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 . 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 19 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.9 -8.1 -8.7 14.6 2 20 A V B +A 171 0A 10 169,-2.9 169,-1.9 1,-0.2 123,-0.1 -0.882 360.0 4.7-102.5 131.5 -10.4 -9.4 17.6 3 21 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.726 103.6 117.0 73.6 23.1 -12.1 -6.6 19.5 4 22 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.033 58.4-110.0-100.6-152.4 -10.8 -3.9 17.1 5 23 A Y E -B 137 0B 95 132,-2.6 132,-3.2 -3,-0.1 2,-0.5 -0.948 34.2 -86.6-143.7 159.5 -12.5 -1.5 14.7 6 24 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.599 37.2-151.0 -68.6 118.7 -13.0 -0.9 11.0 7 25 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.900 36.5-110.7 -57.4 -45.0 -9.9 1.2 10.0 8 26 A G > - 0 0 25 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 -0.025 47.9 -59.2 107.9 136.7 -11.5 3.0 7.1 9 27 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.252 117.9 -11.5 -54.9 122.3 -10.6 2.5 3.5 10 28 A N T 3 S+ 0 0 27 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.665 91.7 126.4 62.8 23.5 -7.0 3.2 2.8 11 29 A T S < S+ 0 0 84 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.538 75.0 50.6 -84.0 -9.2 -6.3 4.8 6.2 12 30 A V S > S+ 0 0 7 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.711 73.8 174.6-123.8 74.8 -3.4 2.4 6.7 13 31 A P T 3 S+ 0 0 30 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.593 72.5 56.3 -70.3 -12.6 -1.6 3.0 3.3 14 32 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.517 81.5 109.4 -90.4 -10.2 1.4 0.8 4.1 15 33 A Q E < -J 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.550 49.3-173.4 -72.0 125.6 -0.8 -2.3 4.8 16 34 A V E -J 27 0C 0 11,-2.5 11,-1.0 -2,-0.4 2,-0.5 -0.844 19.7-140.7-115.4 155.2 -0.5 -5.0 2.2 17 35 A S E -JK 26 49C 0 32,-2.2 32,-2.7 -2,-0.3 2,-0.5 -0.975 14.9-143.7-108.5 127.1 -2.3 -8.2 1.5 18 36 A L E -JK 25 48C 0 7,-3.2 6,-2.4 -2,-0.5 7,-1.0 -0.832 24.2-165.8 -89.2 127.3 -0.2 -11.2 0.3 19 37 A N E +JK 23 47C 19 28,-2.8 28,-2.5 -2,-0.5 4,-0.2 -0.954 32.0 166.2-124.0 130.1 -2.3 -13.2 -2.1 20 38 A S S S- 0 0 32 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.297 97.9 -45.8-128.8 48.1 -1.8 -16.7 -3.5 21 39 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.184 140.3 25.4 102.1 -10.6 -5.3 -17.1 -5.0 22 40 A Y S S- 0 0 131 -4,-0.0 -2,-2.2 0, 0.0 2,-0.2 -0.936 103.5 -77.1-171.7 154.5 -6.6 -15.7 -1.7 23 41 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.524 52.5 157.3 -61.7 130.6 -5.4 -13.5 1.2 24 42 A F E + 0 0 34 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.510 58.3 7.3-130.9 -13.6 -3.1 -15.5 3.4 25 43 A b E -J 18 0C 6 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.4 -0.988 61.3-121.8-163.6 157.5 -0.9 -12.9 5.2 26 44 A G E +J 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.405 28.7 175.9 -92.0 177.6 -0.3 -9.2 5.9 27 45 A G E -J 16 0C 0 -11,-1.0 -11,-2.5 -2,-0.1 2,-0.4 -0.957 25.3-117.5-170.4 170.7 2.8 -7.2 5.2 28 46 A S E -JL 15 36C 0 8,-2.7 8,-2.9 -2,-0.3 2,-0.5 -0.990 18.7-133.2-127.7 127.5 4.2 -3.6 5.3 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.670 27.1 172.7 -75.6 122.7 5.4 -1.5 2.4 30 48 A I E - 0 0 18 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.580 66.1 -7.7-112.4 -17.2 8.7 -0.0 3.4 31 49 A N E > S- L 0 34C 49 3,-1.3 3,-0.7 70,-0.1 -1,-0.3 -0.933 90.4 -75.3-157.7-173.7 9.7 1.5 -0.0 32 50 A S T 3 S+ 0 0 44 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.733 128.4 23.8 -60.6 -22.2 8.4 1.5 -3.6 33 51 A Q T 3 S+ 0 0 54 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.355 110.4 73.6-127.2 7.7 9.8 -2.0 -4.3 34 52 A W E < -LM 31 89C 8 -3,-0.7 -4,-2.4 55,-0.2 -3,-1.3 -0.979 47.4-170.7-134.3 138.9 10.0 -3.8 -0.9 35 53 A V E -LM 29 88C 0 53,-2.6 53,-2.6 -2,-0.4 2,-0.4 -0.953 13.2-147.3-121.4 139.8 7.6 -5.3 1.6 36 54 A V E +LM 28 87C 0 -8,-2.9 -8,-2.7 -2,-0.4 2,-0.2 -0.919 32.9 146.8-103.7 135.0 8.4 -6.6 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.3 -0.735 49.8 -67.4-144.8-167.6 6.4 -9.6 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.3 -0.700 31.9-132.4 -91.0 145.0 6.8 -12.6 8.7 39 57 A A G > S+ 0 0 2 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.841 108.0 65.1 -62.4 -32.5 9.0 -15.5 7.7 40 58 A H G 3 S+ 0 0 63 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.620 93.6 62.9 -68.9 -9.6 6.2 -17.9 8.7 41 59 A b G < S+ 0 0 3 -3,-1.4 -1,-0.3 -15,-0.0 -2,-0.2 0.380 77.3 132.2 -87.0 0.3 4.3 -16.3 5.7 42 60 A Y < + 0 0 135 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.1 -0.297 20.8 132.3 -58.8 132.5 6.9 -17.6 3.3 43 61 A K - 0 0 57 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.933 51.3-104.0-162.1 167.6 5.6 -19.3 0.1 44 62 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.514 93.6 41.5 -89.6 164.2 6.2 -19.1 -3.6 45 63 A G S S+ 0 0 69 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.883 74.9 171.1 69.4 42.3 3.9 -17.5 -6.1 46 64 A I - 0 0 8 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.707 20.3-165.3 -87.8 131.4 3.1 -14.4 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.5 -28,-2.8 -2,-0.4 2,-0.5 -0.982 17.1-140.3-108.7 127.4 1.2 -11.4 -5.5 48 66 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.767 12.5-158.0 -88.8 128.0 1.4 -8.3 -3.3 49 67 A R E -KN 17 64C 51 -32,-2.7 -32,-2.2 -2,-0.5 3,-0.3 -0.928 13.7-178.2-114.3 111.2 -1.8 -6.4 -3.1 50 68 A L E + N 0 63C 2 13,-3.0 13,-2.0 -2,-0.6 -34,-0.1 -0.669 60.7 31.0-104.2 158.5 -1.5 -2.7 -2.2 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.699 84.3 154.9 69.3 21.3 -4.2 -0.1 -1.7 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.570 21.5 149.9 -83.6 140.7 -6.7 -2.7 -0.5 53 71 A D S S+ 0 0 13 1,-0.3 2,-0.8 4,-0.3 -1,-0.2 0.338 81.0 31.5-116.8 -80.7 -9.7 -2.2 1.8 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.3 1,-0.2 -1,-0.3 -0.658 72.8-161.2 -75.1 111.1 -12.2 -4.8 0.8 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.557 87.3 52.4 -74.4 -5.4 -10.0 -7.7 -0.3 56 74 A N T 3 S+ 0 0 126 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.358 106.0 57.6-107.1 2.9 -13.0 -9.3 -2.2 57 75 A V S < S- 0 0 74 -3,-1.3 2,-0.8 76,-0.1 -4,-0.3 -0.999 77.5-128.6-137.8 132.3 -14.0 -6.2 -4.3 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.739 33.7 172.3 -79.8 112.0 -12.0 -4.1 -6.7 59 77 A E - 0 0 95 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.572 50.7 -98.9-105.1 -14.6 -12.7 -0.6 -5.3 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.388 104.2 75.1 118.4 -1.9 -10.3 1.5 -7.5 61 79 A N + 0 0 66 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.328 67.1 122.0-117.4 7.1 -7.1 2.2 -5.5 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.323 39.4-168.8 -72.5 147.6 -5.5 -1.3 -5.8 63 81 A Q E -N 50 0C 39 -13,-2.0 -13,-3.0 -2,-0.1 2,-0.6 -0.962 7.5-163.3-129.1 120.6 -2.1 -2.1 -7.2 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.925 16.6 170.4-102.0 118.9 -1.4 -5.8 -7.7 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.993 28.0-129.7-134.4 124.4 2.3 -6.5 -8.2 66 84 A S E -N 47 0C 52 -2,-0.4 25,-2.9 -19,-0.3 26,-0.3 -0.370 28.7-109.8 -68.7 148.0 3.9 -10.0 -8.3 67 85 A A E -O 90 0C 19 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.614 22.5-168.0 -76.9 136.9 6.9 -10.7 -6.1 68 86 A S E S- 0 0 60 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.714 73.3 -2.4 -93.6 -29.8 10.3 -11.2 -7.9 69 87 A K E -O 89 0C 86 20,-1.2 20,-3.0 2,-0.0 2,-0.4 -0.979 57.0-151.5-159.8 152.3 12.1 -12.6 -4.9 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.956 7.5-163.2-123.3 143.1 11.6 -13.4 -1.2 71 89 A I E -O 87 0C 36 16,-3.1 16,-2.6 -2,-0.4 2,-0.2 -0.919 5.3-159.6-131.8 103.9 14.3 -13.4 1.4 72 90 A V E -O 86 0C 47 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.590 43.1 -88.2 -74.6 142.2 13.6 -15.2 4.7 73 91 A H > - 0 0 21 12,-2.2 3,-1.8 10,-0.3 -1,-0.1 -0.236 35.2-123.0 -52.3 138.7 15.9 -14.0 7.5 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.789 109.8 41.5 -56.7 -28.7 19.1 -16.1 7.6 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.152 79.0 142.9-107.4 16.1 18.5 -17.2 11.2 76 94 A Y < - 0 0 57 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.398 31.2-165.3 -60.4 127.0 14.7 -17.8 11.0 77 95 A N > - 0 0 65 5,-2.1 4,-2.3 -2,-0.1 5,-0.5 -0.969 8.4-163.3-116.2 112.5 13.7 -20.9 13.2 78 96 A S T 4 S+ 0 0 77 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.681 87.1 56.4 -70.8 -19.2 10.2 -22.1 12.4 79 97 A N T 4 S+ 0 0 150 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.925 124.0 20.9 -76.7 -46.7 10.0 -24.2 15.6 80 98 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 -3,-0.0 -1,-0.1 0.617 96.7-132.3 -93.7 -16.9 10.6 -21.2 18.0 81 99 A L >< + 0 0 36 -4,-2.3 3,-0.8 1,-0.3 2,-0.2 0.616 48.4 159.7 65.2 18.8 9.7 -18.5 15.5 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.1 1,-0.2 -1,-0.3 -0.524 66.8 16.4 -67.7 135.7 12.9 -16.6 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 -2,-0.2 -10,-0.3 0.903 79.6 178.9 64.2 46.4 13.8 -14.1 13.7 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.511 35.2 114.3 -81.8 75.9 10.3 -14.3 12.2 85 103 A I + 0 0 0 -2,-2.0 -12,-2.2 -47,-0.3 2,-0.3 -0.997 36.8 178.4-148.8 144.5 10.9 -11.7 9.4 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.995 18.1-141.4-148.8 144.5 11.0 -11.8 5.6 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.887 13.0-165.0-107.3 140.3 11.6 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.6 -2,-0.4 2,-0.4 -0.995 7.9-150.9-125.3 124.5 9.7 -9.5 -0.5 89 107 A K E -MO 34 69C 43 -20,-3.0 -21,-2.8 -2,-0.4 -20,-1.2 -0.825 16.7-131.0 -95.3 136.5 10.8 -7.5 -3.6 90 108 A L E - 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