==== 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 3RXE . 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) . 9228.0 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 . 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 . 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 19 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 121.7 -8.1 -8.6 14.4 2 20 A V B +A 171 0A 10 169,-3.1 169,-1.8 1,-0.2 123,-0.1 -0.875 360.0 4.7 -99.7 131.5 -10.3 -9.4 17.4 3 21 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.731 104.1 117.9 72.5 23.7 -12.0 -6.6 19.3 4 22 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.002 57.2-112.5-100.9-154.3 -10.8 -3.9 16.9 5 23 A Y E -B 137 0B 99 132,-2.5 132,-3.2 -3,-0.1 2,-0.5 -0.937 33.9 -85.8-143.9 162.2 -12.5 -1.5 14.5 6 24 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.629 36.2-152.8 -72.8 118.7 -12.9 -0.8 10.8 7 25 A a - 0 0 18 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.892 36.7-113.3 -58.6 -44.3 -9.8 1.2 9.8 8 26 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.029 46.3 -56.6 107.0 140.6 -11.4 3.0 6.9 9 27 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.250 117.6 -12.0 -58.7 124.4 -10.5 2.6 3.3 10 28 A N T 3 S+ 0 0 27 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.665 92.5 125.4 61.9 23.4 -6.8 3.4 2.5 11 29 A T S < S+ 0 0 83 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.537 74.7 49.6 -84.6 -9.6 -6.2 4.9 6.0 12 30 A V S > S+ 0 0 8 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.711 73.5 175.0-124.4 75.3 -3.3 2.5 6.5 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.608 72.6 56.7 -70.7 -12.5 -1.4 3.0 3.2 14 32 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.515 81.8 108.1 -90.1 -10.1 1.6 0.8 4.1 15 33 A Q E < -J 28 0C 5 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.568 49.1-176.1 -72.7 123.8 -0.6 -2.2 4.7 16 34 A V E -J 27 0C 1 11,-2.5 11,-1.2 -2,-0.4 2,-0.5 -0.840 21.0-139.0-115.5 157.6 -0.3 -4.9 2.1 17 35 A S E -JK 26 49C 1 32,-2.3 32,-2.7 -2,-0.3 2,-0.5 -0.969 15.1-142.7-108.6 129.4 -2.1 -8.2 1.5 18 36 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-1.0 -0.847 24.6-166.2 -90.8 128.4 0.0 -11.1 0.3 19 37 A N E +JK 23 47C 19 28,-2.8 28,-2.7 -2,-0.5 4,-0.2 -0.965 32.0 167.7-126.6 128.7 -2.0 -13.2 -2.2 20 38 A S S S- 0 0 31 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.314 97.5 -47.7-125.7 46.4 -1.5 -16.7 -3.6 21 39 A G S S+ 0 0 68 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.219 140.2 29.4 99.8 -8.6 -5.0 -17.0 -5.1 22 40 A Y S S- 0 0 131 -4,-0.0 -2,-2.1 0, 0.0 2,-0.3 -0.930 103.7 -80.2-168.5 155.5 -6.4 -15.8 -1.8 23 41 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.554 51.9 159.1 -64.1 130.7 -5.2 -13.5 1.0 24 42 A F E + 0 0 34 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.524 57.2 4.3-128.3 -13.9 -2.9 -15.4 3.3 25 43 A b E -J 18 0C 6 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.984 62.3-116.0-165.6 156.5 -0.8 -12.8 5.2 26 44 A G E +J 17 0C 1 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.427 29.7 178.7 -87.6 172.0 -0.2 -9.2 5.9 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.1 2,-0.4 -0.956 23.3-123.3-163.2 168.6 2.9 -7.2 5.1 28 46 A S E -JL 15 36C 0 8,-2.5 8,-2.9 -2,-0.3 2,-0.5 -0.993 19.0-132.0-126.7 128.9 4.3 -3.6 5.3 29 47 A L E + L 0 35C 0 -15,-2.4 74,-2.2 -2,-0.4 6,-0.2 -0.672 27.5 172.8 -77.5 122.7 5.5 -1.5 2.4 30 48 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.568 67.0 -8.3-113.0 -15.7 8.9 -0.0 3.4 31 49 A N E > S- L 0 34C 50 3,-1.3 3,-0.7 70,-0.1 -1,-0.3 -0.936 89.4 -77.6-159.2-175.4 9.9 1.5 0.0 32 50 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.722 128.1 28.0 -60.9 -20.2 8.6 1.4 -3.6 33 51 A Q T 3 S+ 0 0 73 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.443 110.5 69.4-118.5 -4.0 10.1 -2.1 -4.2 34 52 A W E < -LM 31 89C 0 -3,-0.7 -4,-2.3 55,-0.2 -3,-1.3 -0.966 48.0-169.3-133.5 140.9 10.1 -3.9 -0.9 35 53 A V E -LM 29 88C 0 53,-2.7 53,-2.7 -2,-0.4 2,-0.4 -0.952 13.8-146.0-123.1 139.4 7.7 -5.4 1.6 36 54 A V E +LM 28 87C 0 -8,-2.9 -8,-2.5 -2,-0.4 2,-0.2 -0.907 33.6 148.1-103.1 132.8 8.4 -6.6 5.2 37 55 A S E - M 0 86C 0 49,-2.5 49,-2.2 -2,-0.4 2,-0.3 -0.746 49.5 -68.7-143.7-169.0 6.4 -9.6 6.5 38 56 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.731 31.6-133.9 -90.5 141.4 6.8 -12.6 8.8 39 57 A A G > S+ 0 0 2 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.838 107.2 64.3 -60.2 -33.9 9.1 -15.5 7.8 40 58 A H G 3 S+ 0 0 65 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.644 94.0 62.7 -67.8 -11.3 6.3 -17.9 8.8 41 59 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.471 78.2 131.6 -83.4 -5.0 4.3 -16.4 5.9 42 60 A Y < + 0 0 127 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.217 20.9 132.5 -56.2 132.9 6.9 -17.6 3.4 43 61 A K - 0 0 53 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.936 51.6-102.6-161.4 167.3 5.7 -19.4 0.3 44 62 A S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.382 93.4 45.3 -83.8 170.5 6.3 -19.3 -3.5 45 63 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.863 74.2 171.2 66.0 41.8 3.9 -17.6 -6.0 46 64 A I - 0 0 12 -3,-0.3 21,-2.7 -26,-0.1 2,-0.5 -0.695 20.1-169.2 -89.6 130.8 3.3 -14.4 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.7 -28,-2.8 -2,-0.4 2,-0.5 -0.979 18.7-140.0-109.6 130.1 1.4 -11.4 -5.5 48 66 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.795 13.1-159.0 -90.8 128.1 1.6 -8.3 -3.4 49 67 A R E -KN 17 64C 53 -32,-2.7 -32,-2.3 -2,-0.5 3,-0.3 -0.945 13.6-179.0-114.0 112.7 -1.6 -6.3 -3.2 50 68 A L E + N 0 63C 2 13,-2.9 13,-2.0 -2,-0.6 -34,-0.1 -0.701 60.0 31.7-107.4 158.8 -1.3 -2.7 -2.3 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.707 84.4 153.8 68.9 21.9 -4.0 -0.0 -1.9 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.566 21.9 151.7 -84.0 142.6 -6.5 -2.6 -0.6 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.349 81.0 31.4-118.8 -79.3 -9.5 -2.1 1.6 54 72 A N S > S- 0 0 31 80,-0.2 3,-1.4 1,-0.2 -1,-0.4 -0.681 73.3-160.4 -75.7 111.3 -12.1 -4.7 0.7 55 73 A I T 3 S+ 0 0 29 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.593 88.2 53.1 -73.3 -8.1 -9.8 -7.6 -0.4 56 74 A N T 3 S+ 0 0 117 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.385 105.6 59.0-103.1 1.9 -12.8 -9.2 -2.3 57 75 A V S < S- 0 0 75 -3,-1.4 2,-0.8 76,-0.2 -4,-0.3 -0.996 75.9-131.2-135.9 132.3 -13.7 -6.1 -4.4 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.747 33.3 171.0 -80.2 111.2 -11.7 -4.1 -6.9 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.535 51.5 -98.6-106.9 -11.1 -12.4 -0.5 -5.6 60 78 A G S S+ 0 0 61 -9,-0.0 -8,-0.1 0, 0.0 -2,-0.1 0.270 104.1 75.8 119.9 -10.5 -10.0 1.5 -7.7 61 79 A N + 0 0 67 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.354 67.7 119.1-110.8 6.4 -6.9 2.2 -5.6 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.348 41.6-166.6 -75.3 148.8 -5.2 -1.2 -5.8 63 81 A Q E -N 50 0C 39 -13,-2.0 -13,-2.9 -2,-0.1 2,-0.6 -0.982 7.8-161.8-127.8 122.2 -1.8 -2.1 -7.3 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.931 17.6 170.4-102.9 118.3 -1.2 -5.8 -7.9 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-3.0 -2,-0.6 2,-0.1 -0.988 28.5-129.3-134.7 123.5 2.5 -6.6 -8.3 66 84 A S E -N 47 0C 56 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.364 29.3-111.0 -66.7 146.0 4.1 -10.0 -8.3 67 85 A A E -O 90 0C 22 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.602 23.4-168.5 -74.8 138.0 7.1 -10.7 -6.1 68 86 A S E S+ 0 0 57 21,-2.6 2,-0.3 1,-0.4 22,-0.2 0.726 73.0 0.9 -93.6 -31.5 10.4 -11.2 -7.9 69 87 A K E -O 89 0C 76 20,-1.1 20,-3.1 2,-0.0 2,-0.4 -0.988 57.2-157.1-155.6 145.8 12.2 -12.5 -4.8 70 88 A S E -O 88 0C 43 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.978 8.1-163.9-124.1 143.5 11.6 -13.3 -1.2 71 89 A I E -O 87 0C 40 16,-3.1 16,-2.8 -2,-0.4 2,-0.2 -0.941 5.3-157.2-131.5 106.0 14.3 -13.5 1.5 72 90 A V E -O 86 0C 44 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.586 42.7 -87.0 -76.4 143.6 13.7 -15.2 4.8 73 91 A H > - 0 0 22 12,-2.3 3,-1.8 10,-0.3 -1,-0.1 -0.228 36.2-123.6 -51.9 138.0 15.9 -14.0 7.6 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.765 109.4 40.8 -57.4 -26.7 19.1 -16.1 7.7 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.156 79.1 142.1-111.5 17.4 18.5 -17.2 11.3 76 94 A Y < - 0 0 55 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.411 33.5-161.9 -60.7 128.0 14.7 -17.8 11.1 77 95 A N > - 0 0 64 5,-2.2 4,-2.0 -2,-0.1 5,-0.4 -0.967 7.3-162.8-113.2 111.5 13.8 -20.9 13.2 78 96 A S T 4 S+ 0 0 80 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.663 88.4 52.8 -68.8 -18.3 10.4 -22.2 12.3 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.935 123.0 24.6 -79.9 -52.2 10.1 -24.2 15.5 80 98 A T T 4 S- 0 0 76 2,-0.1 -2,-0.2 3,-0.0 3,-0.1 0.605 97.3-132.3 -85.6 -15.0 10.8 -21.4 18.0 81 99 A L >< + 0 0 36 -4,-2.0 3,-0.7 1,-0.2 -3,-0.2 0.581 49.7 158.0 63.4 16.7 9.7 -18.6 15.7 82 100 A N T 3 + 0 0 37 -5,-0.4 -5,-2.2 1,-0.2 -1,-0.2 -0.492 64.9 16.5 -68.4 138.9 12.9 -16.7 16.5 83 101 A N T 3 S- 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.903 78.9-179.5 63.0 47.2 13.8 -14.2 13.8 84 102 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.485 36.7 111.4 -81.8 75.4 10.3 -14.3 12.3 85 103 A I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.997 37.0 175.9-148.7 142.8 10.9 -11.8 9.5 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.5 -2,-0.3 2,-0.4 -0.990 20.1-137.0-145.6 154.0 11.2 -11.9 5.7 87 105 A L E -MO 36 71C 0 -16,-2.8 -16,-3.1 -2,-0.3 2,-0.4 -0.902 13.4-164.3-111.3 141.5 11.7 -9.4 2.9 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.7 -2,-0.4 2,-0.4 -0.994 7.3-152.3-126.4 123.9 9.7 -9.5 -0.4 89 107 A K E -MO 34 69C 37 -20,-3.1 -21,-2.6 -2,-0.4 -20,-1.1 -0.810 16.0-129.8 -96.4 139.1 10.9 -7.6 -3.5 90 108 A L E - 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