==== 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 18-JUN-10 3NK8 . 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) . 9200.0 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 . 67 30.0 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 0.4 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 . 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 . 2 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 0.000 360.0 360.0 360.0 123.9 35.3 20.5 18.8 2 17 A V B +A 171 0A 10 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.880 360.0 5.8-101.8 131.4 37.6 19.8 15.8 3 18 A G S S+ 0 0 45 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.711 101.7 121.7 74.7 20.6 39.3 22.7 14.0 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.009 56.3-111.7 -96.2-157.9 38.0 25.3 16.5 5 20 A Y E -B 137 0B 98 132,-2.5 132,-2.8 -3,-0.1 2,-0.5 -0.934 34.7 -88.7-138.1 157.6 39.7 27.8 18.7 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.588 36.8-151.4 -67.6 121.3 40.2 28.4 22.4 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.903 34.6-114.1 -61.9 -43.4 37.2 30.4 23.5 8 23 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.019 47.1 -56.8 105.3 140.5 38.8 32.2 26.4 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.246 117.7 -11.4 -59.0 124.6 37.8 31.8 30.0 10 25 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.658 91.5 126.3 63.1 23.1 34.1 32.5 30.7 11 26 A T S < S+ 0 0 84 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.531 73.9 50.1 -83.4 -8.2 33.5 34.0 27.3 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.758 74.5 175.8-126.7 76.1 30.6 31.6 26.7 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.611 72.0 55.5 -75.3 -11.2 28.8 32.2 30.0 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.465 82.0 110.6 -90.2 -8.8 25.7 30.0 29.3 15 30 A Q E < -J 28 0C 5 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.589 48.5-172.9 -74.0 127.7 27.9 26.9 28.6 16 31 A V E -J 27 0C 1 11,-2.6 11,-1.1 -2,-0.4 2,-0.5 -0.815 18.9-141.3-114.5 155.9 27.7 24.2 31.2 17 32 A S E -JK 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.981 14.7-143.6-110.3 130.2 29.5 21.0 31.8 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.6 -2,-0.5 7,-1.0 -0.857 23.9-168.1 -91.5 126.7 27.5 18.0 33.0 19 34 A N E +JK 23 47C 21 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.960 30.9 166.5-126.0 129.8 29.6 16.0 35.5 20 37 A S S S- 0 0 32 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.312 98.0 -44.6-129.0 47.5 29.0 12.5 36.9 21 38 A G S S+ 0 0 68 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.178 140.7 24.4 104.6 -11.9 32.6 12.1 38.3 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.924 103.4 -77.4-171.7 156.0 33.9 13.5 35.0 23 40 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.529 51.9 158.3 -63.8 131.4 32.7 15.7 32.2 24 41 A F E + 0 0 34 -6,-2.6 2,-0.3 1,-0.4 151,-0.2 0.488 58.2 4.6-131.3 -11.5 30.3 13.8 29.9 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.4 -0.977 60.8-123.0-164.8 157.0 28.1 16.4 28.1 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.424 27.6 175.3 -92.0 179.4 27.6 20.0 27.6 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.6 -2,-0.2 2,-0.4 -0.951 25.7-113.9-170.3 177.1 24.4 22.0 28.2 28 45 A S E -JL 15 36C 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.990 19.7-130.4-130.8 127.8 23.1 25.6 28.1 29 46 A L E + L 0 35C 1 -15,-2.4 74,-2.6 -2,-0.4 6,-0.2 -0.663 27.9 173.1 -76.1 121.9 21.8 27.7 31.0 30 47 A I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.608 66.5 -9.2-110.5 -15.6 18.4 29.1 30.1 31 48 A N E > S- L 0 34C 49 3,-1.3 3,-0.6 70,-0.1 -1,-0.3 -0.919 89.2 -78.7-160.3-176.1 17.4 30.7 33.4 32 49 A S T 3 S+ 0 0 41 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.706 128.5 31.5 -63.2 -18.6 18.7 30.6 37.0 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-3.2 1,-0.1 2,-0.4 0.498 110.2 65.6-114.2 -10.0 17.2 27.2 37.6 34 51 A W E < -LM 31 89C 1 -3,-0.6 -4,-2.5 55,-0.2 -3,-1.3 -0.958 47.9-168.0-136.9 140.1 17.2 25.3 34.3 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.7 -2,-0.4 2,-0.4 -0.940 14.2-145.6-122.2 140.4 19.6 23.8 31.8 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.894 33.8 148.4-100.2 133.9 18.9 22.6 28.2 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.3 -2,-0.4 2,-0.3 -0.797 49.5 -69.6-145.6-169.8 20.9 19.6 27.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.703 32.4-131.3 -87.4 143.5 20.5 16.6 24.7 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.825 108.4 65.7 -58.6 -32.0 18.2 13.7 25.7 40 57 A H G 3 S+ 0 0 61 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.628 92.2 64.3 -71.1 -6.8 21.1 11.3 24.8 41 58 A b G < S+ 0 0 3 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.444 76.2 129.3 -86.5 -2.4 22.9 12.9 27.7 42 59 A Y < + 0 0 131 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.274 22.0 129.8 -59.2 133.9 20.4 11.6 30.2 43 60 A K - 0 0 56 -2,-0.0 3,-0.3 3,-0.0 2,-0.1 -0.930 54.2 -99.5-164.0 168.8 21.7 9.7 33.2 44 61 A S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.485 95.0 43.0 -84.7 165.0 21.2 9.9 37.0 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.859 73.3 170.3 72.1 38.9 23.6 11.6 39.4 46 63 A I - 0 0 11 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.696 19.6-167.6 -87.8 130.2 24.3 14.8 37.3 47 64 A Q E -KN 19 66C 50 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.980 17.7-140.4-109.3 127.2 26.1 17.7 38.8 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.749 12.7-159.0 -87.5 127.5 25.8 20.9 36.7 49 66 A R E -KN 17 64C 50 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.934 13.5-178.6-114.2 110.4 29.1 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 -0.678 60.7 32.6-103.0 158.3 28.7 26.5 35.6 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.718 84.6 156.5 70.4 22.0 31.4 29.1 35.2 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.586 22.1 149.1 -84.6 140.7 33.9 26.6 33.8 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.358 81.0 30.4-117.8 -82.8 36.9 27.1 31.7 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.664 72.6-160.7 -74.7 112.9 39.5 24.5 32.6 55 73 A I T 3 S+ 0 0 32 78,-2.4 -1,-0.2 -2,-0.7 79,-0.1 0.578 87.2 53.3 -74.0 -7.9 37.3 21.6 33.7 56 74 A N T 3 S+ 0 0 127 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.442 105.3 57.1-101.6 -2.6 40.2 20.0 35.6 57 75 A V S < S- 0 0 77 -3,-1.1 2,-0.9 76,-0.1 -4,-0.3 -0.994 77.9-127.8-133.6 134.7 41.2 23.0 37.7 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.740 34.2 172.2 -81.0 108.2 39.2 25.1 40.2 59 77 A E - 0 0 96 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.591 50.5-101.1-100.8 -14.9 39.8 28.6 38.8 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.362 103.2 76.9 118.1 -3.9 37.4 30.6 40.9 61 79 A N + 0 0 68 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.339 67.2 118.9-114.6 5.1 34.3 31.3 38.9 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.345 42.1-166.2 -72.5 149.5 32.6 27.9 39.1 63 81 A Q E -N 50 0C 39 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.988 7.8-161.9-128.0 126.5 29.3 27.1 40.6 64 82 A F E +N 49 0C 76 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.948 18.0 168.6-110.1 117.5 28.7 23.4 41.2 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.991 28.8-129.3-137.0 124.5 25.0 22.5 41.6 66 84 A S E -N 47 0C 52 -2,-0.4 25,-2.8 -19,-0.3 2,-0.3 -0.390 28.5-110.0 -69.5 148.1 23.3 19.1 41.6 67 85 A A E -O 90 0C 23 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.596 24.1-170.7 -73.1 136.8 20.3 18.4 39.4 68 86 A S E S+ 0 0 63 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.688 73.1 3.6 -94.8 -25.6 17.0 17.9 41.3 69 87 A K E -O 89 0C 91 20,-1.1 20,-2.9 2,-0.0 2,-0.4 -0.974 57.5-157.9-158.6 139.7 15.1 16.6 38.2 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.970 7.5-164.4-119.1 146.8 15.7 15.8 34.6 71 89 A I E -O 87 0C 35 16,-3.0 16,-2.4 -2,-0.4 2,-0.3 -0.927 5.0-159.2-131.9 103.6 13.0 15.7 32.0 72 90 A V E -O 86 0C 47 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.612 42.1 -89.0 -75.9 142.1 13.7 14.0 28.7 73 91 A H > - 0 0 22 12,-2.3 3,-1.9 -2,-0.3 -1,-0.1 -0.234 34.7-125.0 -52.1 136.8 11.4 15.1 25.9 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.773 108.5 42.7 -57.7 -26.5 8.3 12.9 25.8 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.212 78.9 139.7-106.6 11.4 8.8 11.9 22.2 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.377 34.1-163.4 -57.2 129.8 12.6 11.3 22.3 77 95 A N > - 0 0 68 5,-2.1 4,-2.0 1,-0.1 5,-0.4 -0.973 7.1-161.5-116.8 114.2 13.6 8.3 20.2 78 96 A S T 4 S+ 0 0 78 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.661 87.5 55.5 -73.4 -16.0 17.1 7.1 21.1 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.931 123.7 22.0 -78.2 -48.1 17.4 5.1 17.8 80 98 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 76,-0.0 3,-0.1 0.601 97.1-131.9 -92.0 -13.8 16.7 7.9 15.4 81 99 A L >< + 0 0 33 -4,-2.0 3,-0.8 1,-0.3 2,-0.2 0.590 48.0 160.6 61.4 18.3 17.6 10.8 17.9 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.3 -0.491 67.4 15.4 -64.3 135.1 14.4 12.5 16.9 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.905 79.9 180.0 65.2 46.5 13.5 15.1 19.6 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.499 35.3 114.6 -82.0 77.5 17.0 14.9 21.2 85 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.997 36.5 178.4-151.0 144.2 16.4 17.4 24.0 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.5 -2,-0.3 2,-0.4 -0.973 17.9-141.8-144.4 148.4 16.2 17.3 27.8 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-3.0 -2,-0.3 2,-0.4 -0.944 13.3-164.1-112.1 142.0 15.7 19.8 30.6 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.6 -2,-0.4 2,-0.4 -0.994 7.3-150.4-126.6 124.2 17.6 19.7 33.9 89 107 A K E -MO 34 69C 41 -20,-2.9 -21,-2.8 -2,-0.4 -20,-1.1 -0.810 16.4-131.1 -94.9 136.1 16.5 21.6 37.0 90 108 A L E - 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0 0 27 -88,-1.6 -72,-0.3 -2,-0.4 2,-0.2 -0.989 45.1-111.3-149.0 147.2 24.5 33.9 32.3 102 120 A S - 0 0 58 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.518 26.4-132.0 -80.6 152.3 21.5 32.5 30.7 103 121 A I - 0 0 14 -74,-2.6 83,-0.1 -2,-0.2 2,-0.1 -0.885 26.9-112.7-103.7 134.2 21.1 32.3 26.9 104 122 A S B -c 186 0B 55 81,-0.6 83,-2.8 -2,-0.4 -73,-0.1 -0.342 24.6-123.2 -64.7 140.4 17.8 33.5 25.3 105 123 A L - 0 0 29 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.497 38.0 -98.3 -74.4 152.9 15.4 31.0 23.6 106 124 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.410 23.1-165.1 -72.2 149.0 14.6 31.7 20.0 107 125 A T S S+ 0 0 129 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.554 84.7 22.5 -99.8 -19.0 11.4 33.5 19.1 108 127 A S S S- 0 0 80 -3,-0.0 -1,-0.3 0, 0.0 102,-0.1 -0.980 90.3-102.9-142.1 153.2 11.9 32.4 15.5 109 128 A c - 0 0 59 -2,-0.3 2,-0.3 -3,-0.1 -2,-0.0 -0.330 38.4-115.8 -70.1 155.7 13.9 29.7 13.8 110 129 A A - 0 0 27 78,-0.1 2,-0.2 -2,-0.0 -1,-0.1 -0.755 25.8-128.0 -97.8 146.6 17.2 30.5 12.1 111 130 A S > - 0 0 84 -2,-0.3 3,-2.2 1,-0.1 31,-0.3 -0.515 32.4 -85.2 -91.6 155.3 17.8 30.1 8.4 112 132 A A T 3 S+ 0 0 58 1,-0.3 31,-0.2 -2,-0.2 -1,-0.1 -0.273 117.5 38.0 -50.5 138.7 20.5 28.3 6.4 113 133 A G T 3 S+ 0 0 53 29,-2.9 -1,-0.3 1,-0.4 2,-0.2 0.127 82.2 133.6 97.6 -19.2 23.5 30.7 6.1 114 134 A T < - 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