==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-10 3NKK . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR N.SCHIERING,A.VULPETTI,C.DALVIT . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 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 . 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 2 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.5 35.3 20.4 18.8 2 17 A V B +A 171 0A 10 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.874 360.0 5.6-100.7 130.1 37.5 19.6 15.8 3 18 A G S S+ 0 0 45 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.715 102.5 120.6 74.7 21.8 39.2 22.5 14.0 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.010 56.2-112.5 -96.0-156.1 38.0 25.1 16.4 5 20 A Y E -B 137 0B 98 132,-2.4 132,-2.8 -3,-0.1 2,-0.5 -0.934 34.4 -87.4-140.8 159.7 39.7 27.6 18.7 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.616 36.7-152.0 -70.4 121.0 40.1 28.2 22.4 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.901 34.6-114.7 -61.8 -44.7 37.1 30.3 23.4 8 23 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.020 47.0 -56.0 106.0 141.3 38.7 32.1 26.3 9 24 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.247 117.5 -11.8 -59.5 124.8 37.6 31.7 29.9 10 25 A N T 3 S+ 0 0 23 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.652 91.6 126.3 63.7 21.7 33.9 32.4 30.6 11 26 A T S < S+ 0 0 85 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.552 74.5 49.7 -83.8 -7.5 33.4 34.0 27.2 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.742 75.0 175.6-125.8 76.2 30.5 31.5 26.6 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.623 72.0 55.3 -74.3 -11.3 28.7 32.2 29.9 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.473 81.8 110.5 -90.7 -8.6 25.6 30.0 29.2 15 30 A Q E < -J 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.580 48.7-172.3 -74.5 127.9 27.8 26.9 28.5 16 31 A V E -J 27 0C 1 11,-2.5 11,-1.0 -2,-0.4 2,-0.5 -0.853 18.6-141.3-115.6 152.2 27.5 24.2 31.2 17 32 A S E -JK 26 49C 1 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.961 15.0-143.5-106.8 130.2 29.4 21.0 31.8 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-0.9 -0.867 23.9-168.4 -91.9 126.6 27.3 18.0 33.0 19 34 A N E +JK 23 47C 21 28,-2.8 28,-2.7 -2,-0.5 4,-0.2 -0.962 30.8 166.5-125.9 129.5 29.4 16.0 35.4 20 37 A S S S- 0 0 32 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.318 98.1 -44.5-128.5 48.0 28.8 12.5 36.9 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.185 140.8 24.8 104.4 -11.1 32.3 12.1 38.3 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.2 0, 0.0 2,-0.2 -0.926 102.7 -78.4-172.5 155.2 33.7 13.4 35.0 23 40 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.532 51.7 157.8 -64.6 132.1 32.5 15.7 32.2 24 41 A F E + 0 0 34 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.481 58.1 5.3-132.5 -11.8 30.2 13.8 29.9 25 42 A b E -J 18 0C 6 -7,-0.9 -7,-3.0 151,-0.1 -1,-0.4 -0.978 60.5-123.8-164.4 156.9 28.0 16.3 28.0 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.428 27.4 174.7 -92.5 179.9 27.4 20.0 27.5 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.5 -2,-0.2 2,-0.4 -0.952 26.1-113.5-171.5 176.3 24.3 22.0 28.0 28 45 A S E -JL 15 36C 0 8,-2.6 8,-2.8 -2,-0.3 2,-0.5 -0.990 19.9-130.5-130.6 127.1 22.9 25.6 27.9 29 46 A L E + L 0 35C 1 -15,-2.4 74,-2.5 -2,-0.4 6,-0.2 -0.652 27.7 173.1 -75.4 123.9 21.7 27.6 30.9 30 47 A I E - 0 0 19 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.573 66.9 -8.3-113.1 -15.5 18.3 29.1 29.9 31 48 A N E > S- L 0 34C 48 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.925 89.8 -78.4-159.9-176.8 17.3 30.6 33.2 32 49 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.708 128.4 30.1 -62.9 -17.1 18.6 30.6 36.8 33 50 A Q T 3 S+ 0 0 77 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.442 110.2 68.2-118.2 -4.4 17.1 27.1 37.4 34 51 A W E < -LM 31 89C 2 -3,-0.8 -4,-2.6 55,-0.2 -3,-1.3 -0.974 47.6-169.6-137.0 138.5 17.1 25.3 34.1 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.7 -2,-0.4 2,-0.4 -0.946 14.5-145.4-120.8 139.8 19.5 23.8 31.6 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.2 -0.898 34.1 148.6 -99.2 133.5 18.7 22.5 28.0 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.4 -2,-0.4 2,-0.3 -0.778 49.2 -70.2-144.8-170.6 20.8 19.5 26.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.710 31.8-131.5 -87.2 144.4 20.4 16.5 24.5 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.833 108.6 65.6 -59.0 -31.9 18.1 13.6 25.5 40 57 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.613 92.2 64.5 -71.0 -6.9 21.0 11.3 24.6 41 58 A b G < S+ 0 0 3 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.435 76.6 130.9 -86.3 -1.7 22.8 12.9 27.6 42 59 A Y < + 0 0 129 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.273 19.9 129.0 -59.5 134.0 20.3 11.5 30.0 43 60 A K - 0 0 55 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.925 53.7-103.3-164.0 166.6 21.6 9.7 33.1 44 61 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.497 93.5 44.8 -86.8 167.8 20.9 10.0 36.9 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.860 73.4 169.4 70.9 39.0 23.3 11.7 39.3 46 63 A I - 0 0 10 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.695 21.3-165.5 -86.5 131.8 24.1 14.8 37.3 47 64 A Q E -KN 19 66C 50 -28,-2.7 -28,-2.8 -2,-0.4 2,-0.5 -0.976 17.3-140.8-108.7 127.0 25.9 17.7 38.7 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.8 -2,-0.5 2,-0.6 -0.761 12.5-158.3 -87.4 128.1 25.7 20.8 36.6 49 66 A R E -KN 17 64C 49 -32,-2.9 -32,-2.3 -2,-0.5 3,-0.3 -0.933 13.5-178.0-114.3 112.2 28.9 22.8 36.5 50 67 A L E + N 0 63C 3 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.669 60.9 32.0-104.1 157.3 28.5 26.5 35.5 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.719 84.4 156.7 70.5 23.0 31.2 29.1 35.0 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.586 22.1 149.2 -85.9 140.1 33.7 26.5 33.8 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 -2,-0.3 -1,-0.2 0.378 81.2 30.4-117.0 -81.2 36.7 27.0 31.6 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.679 72.6-161.1 -75.9 112.6 39.3 24.4 32.6 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.582 87.2 53.3 -74.6 -7.7 37.1 21.5 33.7 56 74 A N T 3 S+ 0 0 128 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.452 105.4 57.1-100.9 -3.2 40.0 19.9 35.6 57 75 A V S < S- 0 0 76 -3,-1.1 2,-0.9 76,-0.1 -4,-0.3 -0.992 77.7-128.4-133.2 134.3 41.0 23.0 37.7 58 76 A V + 0 0 113 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.743 33.7 172.5 -81.3 109.4 39.0 25.1 40.1 59 77 A E - 0 0 97 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.589 50.4-101.3-102.0 -14.6 39.7 28.5 38.7 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.314 103.3 77.0 118.6 -7.7 37.2 30.6 40.9 61 79 A N + 0 0 69 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.359 67.6 117.9-112.0 5.6 34.2 31.3 38.8 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.337 43.1-165.1 -73.3 150.4 32.5 27.9 39.0 63 81 A Q E -N 50 0C 38 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.990 7.7-161.1-128.1 126.8 29.1 27.0 40.5 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.948 18.7 168.1-109.8 116.2 28.5 23.3 41.1 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-2.9 -2,-0.6 2,-0.1 -0.988 28.8-130.5-135.9 122.7 24.8 22.5 41.5 66 84 A S E -N 47 0C 50 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.390 28.8-109.4 -69.9 148.4 23.2 19.1 41.5 67 85 A A E -O 90 0C 23 -21,-2.6 23,-0.3 23,-0.2 -22,-0.1 -0.586 22.9-168.9 -73.2 136.4 20.2 18.4 39.3 68 86 A S E S+ 0 0 62 21,-2.7 2,-0.3 1,-0.3 22,-0.2 0.694 73.5 2.7 -91.2 -26.7 16.9 17.9 41.1 69 87 A K E -O 89 0C 90 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.976 56.5-155.4-158.9 144.7 15.0 16.6 38.0 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.996 8.9-164.6-124.7 136.3 15.6 15.7 34.4 71 89 A I E -O 87 0C 36 16,-3.2 16,-2.4 -2,-0.4 2,-0.3 -0.930 5.0-160.1-124.8 102.4 12.8 15.7 31.8 72 90 A V E -O 86 0C 47 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.610 42.0 -89.1 -75.2 141.4 13.6 13.9 28.5 73 91 A H > - 0 0 22 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.253 34.6-125.3 -51.9 136.9 11.3 15.1 25.7 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.759 108.6 43.2 -58.7 -26.4 8.1 12.9 25.7 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.226 78.9 138.9-105.1 11.2 8.7 11.9 22.0 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.386 34.6-163.4 -58.2 130.4 12.5 11.3 22.1 77 95 A N > - 0 0 67 5,-2.1 4,-2.1 1,-0.1 5,-0.4 -0.972 7.0-161.8-116.6 113.3 13.4 8.3 20.1 78 96 A S T 4 S+ 0 0 77 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.669 87.7 55.5 -72.8 -16.5 16.9 7.0 20.9 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.911 123.5 22.4 -77.3 -47.0 17.3 5.0 17.7 80 98 A T T 4 S- 0 0 76 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.585 96.9-131.6 -93.4 -14.8 16.6 7.9 15.3 81 99 A L >< + 0 0 33 -4,-2.1 3,-0.9 1,-0.3 2,-0.2 0.589 48.5 160.1 63.4 17.3 17.5 10.7 17.7 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.3 -0.499 67.4 14.5 -65.4 134.8 14.3 12.5 16.8 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.900 79.8 179.9 64.6 46.5 13.4 15.0 19.5 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.494 35.2 115.4 -81.8 77.1 16.9 14.9 21.0 85 103 A I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.997 36.9 179.6-150.6 140.9 16.3 17.4 23.8 86 104 A M E -MO 37 72C 0 -49,-2.4 -49,-2.5 -2,-0.3 2,-0.4 -0.975 17.2-143.0-138.5 148.2 16.2 17.2 27.6 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-3.2 -2,-0.3 2,-0.4 -0.946 13.4-164.1-109.7 142.0 15.5 19.8 30.4 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.6 -2,-0.4 2,-0.4 -0.993 7.0-150.7-126.6 125.2 17.5 19.7 33.7 89 107 A K E -MO 34 69C 40 -20,-2.8 -21,-2.7 -2,-0.4 -20,-1.1 -0.810 16.1-130.7 -96.8 135.5 16.3 21.5 36.8 90 108 A L E - O 0 67C 1 -57,-2.9 -23,-0.2 -2,-0.4 -24,-0.1 -0.610 11.2-131.0 -82.4 142.7 18.9 22.7 39.3 91 109 A K S S+ 0 0 145 -25,-2.8 2,-0.3 -2,-0.3 -1,-0.1 0.797 96.1 16.5 -62.0 -31.2 18.4 22.0 43.0 92 110 A S S S- 0 0 67 -26,-0.3 2,-0.2 -60,-0.1 -1,-0.1 -0.960 96.8 -92.3-138.3 156.6 19.2 25.7 43.7 93 111 A A - 0 0 57 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.450 39.5-119.1 -71.4 137.2 19.2 28.7 41.5 94 112 A A - 0 0 8 -62,-3.0 2,-0.6 -2,-0.2 -1,-0.1 -0.455 25.5-115.9 -66.6 146.4 22.5 29.7 39.8 95 113 A S - 0 0 76 -2,-0.1 2,-0.4 6,-0.0 -1,-0.1 -0.804 34.5-139.8 -82.3 119.1 23.8 33.2 40.7 96 114 A L + 0 0 82 -2,-0.6 2,-0.2 3,-0.1 5,-0.2 -0.706 39.8 137.0 -90.9 135.5 23.8 35.1 37.5 97 115 A N - 0 0 78 3,-2.6 3,-0.5 -2,-0.4 0, 0.0 -0.801 69.9 -68.4-154.8-173.1 26.7 37.4 36.6 98 116 A S S S+ 0 0 89 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.823 133.1 41.5 -58.3 -34.1 28.8 38.3 33.5 99 117 A R S S+ 0 0 115 1,-0.2 2,-0.4 -87,-0.1 -48,-0.2 0.576 118.7 44.5 -95.0 -15.1 30.5 34.8 33.6 100 118 A V S S+ 0 0 0 -3,-0.5 -3,-2.6 -50,-0.1 2,-0.3 -0.943 79.2 145.2-132.9 109.7 27.3 32.8 34.3 101 119 A A - 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