==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-10 3PM3 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9419.0 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 . 70 31.4 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 . 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 0 1 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 3 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.1 11.2 9.1 31.8 2 17 A V B +A 171 0A 10 169,-3.2 169,-2.0 1,-0.2 123,-0.1 -0.871 360.0 4.7-102.7 130.8 12.2 7.2 35.0 3 18 A G S S+ 0 0 46 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.712 103.9 114.8 73.2 21.0 10.3 4.2 36.2 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.028 58.4-113.5-100.0-151.7 8.1 4.1 33.1 5 20 A Y E -B 137 0B 92 132,-2.2 132,-2.9 -3,-0.1 2,-0.4 -0.956 33.6 -82.8-147.7 158.5 7.6 1.7 30.3 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.517 38.4-151.1 -64.9 120.8 8.2 1.3 26.6 7 22 A a - 0 0 19 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.909 35.0-113.1 -61.9 -42.4 5.1 2.9 25.0 8 23 A G > - 0 0 27 127,-0.5 3,-1.8 -3,-0.0 4,-0.2 -0.032 49.2 -56.8 105.2 139.6 5.0 0.9 21.8 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.253 118.0 -10.6 -58.0 124.4 5.7 2.3 18.4 10 25 A N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.640 89.8 128.1 64.1 19.6 3.4 5.2 17.5 11 26 A T S < S+ 0 0 81 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.547 76.3 47.1 -77.4 -10.1 1.1 4.6 20.4 12 27 A V S > S+ 0 0 7 -4,-0.2 3,-2.1 87,-0.1 -1,-0.2 -0.733 75.3 174.4-126.4 73.9 1.4 8.4 21.3 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.590 71.6 57.4 -75.2 -7.4 0.9 9.8 17.8 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.3 88,-0.1 2,-0.4 0.461 81.4 109.7 -91.2 -6.7 0.9 13.5 18.9 15 30 A Q E < -J 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.579 49.3-173.3 -74.0 126.1 4.4 13.1 20.4 16 31 A V E -J 27 0C 1 11,-2.6 11,-1.0 -2,-0.4 2,-0.5 -0.810 18.9-140.2-114.0 157.8 7.1 14.9 18.5 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.8 -2,-0.3 2,-0.5 -0.974 14.4-143.2-110.3 131.9 10.9 15.1 18.8 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.5 -2,-0.5 7,-1.0 -0.874 22.8-166.0 -93.4 128.0 12.6 18.4 18.2 19 34 A N E +JK 23 47C 23 28,-2.9 28,-2.5 -2,-0.5 4,-0.2 -0.967 30.5 165.0-124.3 129.4 15.9 17.9 16.4 20 37 A S S S- 0 0 28 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.288 97.9 -44.0-129.8 44.8 18.8 20.3 16.0 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.151 140.0 22.6 108.1 -14.8 21.3 17.7 14.9 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.1 0, 0.0 2,-0.2 -0.928 103.4 -75.9-169.7 158.0 20.1 15.4 17.7 23 40 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.509 54.0 156.8 -63.8 130.2 17.0 15.0 19.8 24 41 A F E + 0 0 34 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.490 57.8 7.1-132.0 -11.3 16.9 17.7 22.4 25 42 A b E -J 18 0C 4 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.4 -0.981 60.3-125.4-163.1 156.5 13.2 18.2 23.4 26 43 A G E +J 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.430 26.4 175.1 -93.0-176.9 9.7 16.8 23.0 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.6 -2,-0.2 2,-0.4 -0.956 25.6-114.2-174.1 175.0 6.6 18.5 21.9 28 45 A S E -JL 15 36C 1 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.992 19.2-130.6-131.4 128.8 2.9 17.9 21.0 29 46 A L E + L 0 35C 1 -15,-2.3 74,-2.1 -2,-0.4 6,-0.2 -0.675 27.0 174.0 -76.6 121.9 1.2 18.2 17.6 30 47 A I E - 0 0 17 4,-2.5 2,-0.3 -2,-0.5 75,-0.2 0.608 66.7 -12.8-109.3 -16.2 -2.0 20.3 18.2 31 48 A N E > S- L 0 34C 46 3,-1.2 3,-0.5 70,-0.1 -1,-0.3 -0.915 89.6 -74.4-163.1-173.3 -3.1 20.6 14.5 32 49 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.707 128.4 28.5 -66.5 -14.7 -1.6 20.0 11.1 33 50 A Q T 3 S+ 0 0 79 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.494 109.7 68.0-122.6 -5.1 0.6 23.1 11.3 34 51 A W E < -LM 31 89C 2 -3,-0.5 -4,-2.5 55,-0.2 -3,-1.2 -0.968 47.8-169.4-134.3 137.5 1.4 23.7 14.9 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.6 -2,-0.4 2,-0.5 -0.945 14.1-146.1-118.3 140.1 3.4 22.1 17.8 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.924 34.4 147.9-100.5 129.8 3.3 23.1 21.5 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.718 49.5 -69.5-140.9-168.4 6.5 22.7 23.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.723 30.7-132.6 -88.2 143.5 8.4 24.4 26.3 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.837 108.3 64.9 -57.8 -34.1 9.8 27.9 26.0 40 57 A H G 3 S+ 0 0 43 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.649 93.1 64.0 -68.2 -10.2 13.0 26.5 27.5 41 58 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.388 75.9 128.7 -87.0 0.8 13.3 24.4 24.4 42 59 A Y < + 0 0 129 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.369 22.3 136.4 -60.1 134.4 13.7 27.4 22.2 43 60 A K - 0 0 59 -2,-0.1 3,-0.3 0, 0.0 2,-0.1 -0.928 53.2 -99.8-160.5 163.2 16.6 27.5 19.7 44 61 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.483 99.0 37.9 -76.7 158.8 17.1 28.4 16.1 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.895 74.4 171.3 69.8 40.5 17.2 25.6 13.4 46 63 A I - 0 0 9 -3,-0.3 21,-2.4 -26,-0.1 2,-0.5 -0.728 17.6-165.6 -85.6 128.5 14.5 23.3 14.8 47 64 A Q E -KN 19 66C 52 -28,-2.5 -28,-2.9 -2,-0.5 2,-0.4 -0.975 15.8-141.0-106.4 129.4 13.4 20.4 12.7 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.764 12.2-158.3 -89.9 130.9 10.2 18.8 14.0 49 66 A R E -KN 17 64C 48 -32,-2.8 -32,-2.4 -2,-0.4 3,-0.3 -0.948 12.6-177.2-117.3 113.8 10.1 15.0 13.8 50 67 A L E + N 0 63C 2 13,-3.1 13,-2.1 -2,-0.6 -34,-0.1 -0.694 61.3 31.1-104.3 157.1 6.7 13.4 13.7 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.686 84.2 155.7 72.2 19.2 5.8 9.7 13.7 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.560 21.7 148.7 -82.5 141.5 8.9 8.7 15.6 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.370 80.7 32.4-119.5 -80.3 9.6 5.7 17.7 54 72 A N S > S- 0 0 32 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.685 73.4-160.1 -73.0 112.7 13.2 4.8 17.5 55 73 A I T 3 S+ 0 0 28 78,-2.6 -1,-0.2 -2,-0.7 79,-0.1 0.559 86.7 52.6 -73.9 -5.1 14.8 8.3 17.1 56 74 A N T 3 S+ 0 0 121 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.422 105.0 56.6-106.9 -0.8 18.0 6.8 15.6 57 75 A V S < S- 0 0 75 -3,-1.1 2,-0.9 76,-0.2 -4,-0.3 -0.998 77.4-127.9-133.9 133.9 16.5 4.6 12.8 58 76 A V + 0 0 111 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.732 32.5 174.7 -77.9 108.2 14.2 5.6 9.9 59 77 A E - 0 0 98 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.580 51.1-101.0 -97.7 -13.1 11.4 3.0 10.5 60 78 A G S S+ 0 0 60 -3,-0.1 -2,-0.1 -9,-0.0 -8,-0.1 0.329 103.8 77.9 117.9 -5.9 9.1 4.3 7.8 61 79 A N + 0 0 55 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.305 66.8 117.7-114.9 7.8 6.4 6.4 9.5 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.358 42.4-165.9 -76.8 151.9 8.4 9.6 10.1 63 81 A Q E -N 50 0C 39 -13,-2.1 -13,-3.1 -2,-0.1 2,-0.5 -0.976 7.2-162.6-131.1 126.1 7.7 13.1 8.8 64 82 A F E +N 49 0C 76 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.946 17.4 170.0-108.4 122.4 10.6 15.6 9.2 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-3.0 -2,-0.5 2,-0.1 -0.996 28.9-125.3-139.7 128.9 9.5 19.2 8.8 66 84 A S E -N 47 0C 55 -2,-0.4 25,-2.8 -19,-0.2 26,-0.3 -0.380 28.3-112.2 -70.8 148.1 11.4 22.4 9.5 67 85 A A E -O 90 0C 28 -21,-2.4 23,-0.3 23,-0.2 3,-0.1 -0.618 25.1-172.3 -71.3 137.2 10.0 25.1 11.8 68 86 A S E S+ 0 0 74 21,-3.3 2,-0.3 1,-0.4 22,-0.2 0.722 73.6 11.0 -97.1 -30.5 9.0 28.3 10.0 69 87 A K E -O 89 0C 92 20,-1.2 20,-2.7 2,-0.0 2,-0.4 -0.995 59.4-161.6-147.8 141.8 8.3 30.3 13.1 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.985 8.4-168.2-121.4 136.4 8.9 29.9 16.8 71 89 A I E -O 87 0C 35 16,-2.9 16,-2.5 -2,-0.4 2,-0.3 -0.918 5.0-160.2-130.6 102.5 6.9 31.9 19.3 72 90 A V E -O 86 0C 50 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.607 41.7 -91.1 -76.5 140.0 8.0 31.9 23.0 73 91 A H > - 0 0 24 12,-2.4 3,-1.9 -2,-0.3 -1,-0.1 -0.261 33.9-124.5 -52.6 139.6 5.3 33.0 25.4 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.813 109.0 44.2 -58.0 -31.3 5.6 36.8 25.9 75 93 A S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.233 77.3 143.3-100.3 12.4 5.8 36.3 29.7 76 94 A Y < - 0 0 56 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.349 35.2-158.5 -55.0 129.3 8.3 33.4 29.8 77 95 A N >> - 0 0 66 5,-2.5 4,-2.5 1,-0.1 3,-0.6 -0.944 8.1-166.7-113.1 107.5 10.6 33.8 32.7 78 96 A S T 34 S+ 0 0 87 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.612 85.4 59.8 -73.3 -9.7 13.9 31.9 32.2 79 97 A E T 34 S+ 0 0 179 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.804 126.0 13.2 -84.7 -31.9 14.9 32.3 35.9 80 98 A T T <4 S- 0 0 68 -3,-0.6 -2,-0.2 2,-0.1 3,-0.1 0.513 96.4-123.3-119.6 -10.6 11.8 30.5 37.3 81 99 A Y >< + 0 0 71 -4,-2.5 3,-0.9 1,-0.3 -3,-0.2 0.587 51.6 161.5 65.6 18.6 10.3 28.9 34.2 82 100 A N T 3 + 0 0 35 -5,-0.5 -5,-2.5 1,-0.3 -1,-0.3 -0.453 68.5 17.3 -63.0 138.1 7.0 30.6 34.7 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.892 80.7 178.8 60.4 46.9 5.0 30.6 31.5 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.514 33.9 114.8 -81.2 75.6 7.2 27.8 30.0 85 103 A I + 0 0 0 -2,-2.0 -12,-2.4 -47,-0.3 2,-0.3 -0.995 36.3 178.9-147.8 141.5 5.4 27.4 26.7 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.7 -2,-0.3 2,-0.4 -0.990 17.8-142.4-141.8 144.3 6.3 27.9 23.0 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-2.9 -2,-0.3 2,-0.5 -0.901 12.8-162.6-104.0 140.6 4.4 27.5 19.7 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.6 -2,-0.4 2,-0.5 -0.993 6.3-151.7-122.1 124.7 6.2 26.2 16.6 89 107 A K E -MO 34 69C 43 -20,-2.7 -21,-3.3 -2,-0.5 -20,-1.2 -0.834 19.6-129.0 -93.4 131.3 4.7 26.6 13.2 90 108 A L E - 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