==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-OCT-06 2ILN . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.CAPALDI,M.PERDUCA,B.FAGGION,M.E.CARRIZO,A.TAVA,L.RAGONA, . 499 3 18 18 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19361.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 156 31.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 38 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 6.2 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 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 7 8 5 10 4 2 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 2 0 0 0 0 2 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,-0.4 0.000 360.0 360.0 360.0 115.9 -6.1 13.2 5.1 2 17 A V B +A 171 0A 8 169,-2.8 169,-2.2 1,-0.2 123,-0.1 -0.871 360.0 9.2 -97.3 128.3 -6.8 15.4 8.1 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 167,-0.1 0.624 102.6 120.8 80.8 15.2 -3.7 17.1 9.7 4 19 A G - 0 0 32 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.011 55.8-117.7 -94.0-159.1 -1.4 16.1 6.9 5 20 A Y E -B 137 0B 96 132,-1.8 132,-2.8 -3,-0.1 2,-0.4 -0.968 36.6 -85.0-143.8 152.8 0.8 18.0 4.4 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.474 39.0-147.6 -61.8 116.9 0.9 18.4 0.6 7 22 A a - 0 0 16 128,-2.1 -1,-0.1 -2,-0.4 129,-0.1 0.845 35.6-109.6 -55.8 -44.2 3.0 15.4 -0.6 8 23 A G > - 0 0 27 127,-0.4 3,-2.0 4,-0.0 4,-0.3 0.050 50.5 -58.7 106.0 136.2 4.7 17.0 -3.5 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.213 118.2 -12.7 -56.5 120.1 3.9 16.1 -7.1 10 25 A N T 3 S+ 0 0 28 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.635 90.5 128.0 66.5 19.9 4.4 12.4 -7.8 11 26 A T S < S+ 0 0 86 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.631 76.0 50.5 -77.7 -15.5 6.4 11.8 -4.6 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.2 1,-0.1 -1,-0.3 -0.753 73.2 171.0-119.1 80.9 4.0 8.9 -3.9 13 28 A P T 3 + 0 0 28 0, 0.0 88,-0.9 0, 0.0 38,-0.3 0.609 69.8 57.6 -77.5 -14.7 4.2 7.1 -7.3 14 29 A Y T 3 S+ 0 0 18 86,-0.2 15,-2.7 88,-0.1 2,-0.3 0.516 83.2 107.6 -88.0 -12.3 2.2 3.9 -6.3 15 30 A Q E < -M 28 0C 4 -3,-1.2 36,-0.5 13,-0.2 37,-0.4 -0.551 49.5-174.4 -70.6 128.8 -0.8 6.0 -5.3 16 31 A V E -M 27 0C 0 11,-2.3 11,-1.2 -2,-0.3 2,-0.5 -0.876 20.8-135.6-123.0 155.2 -3.8 5.8 -7.7 17 32 A S E -MN 26 49C 1 32,-2.5 32,-2.7 -2,-0.3 2,-0.6 -0.932 16.0-143.9-105.6 129.6 -7.2 7.5 -7.9 18 33 A L E -MN 25 48C 0 7,-3.0 6,-2.4 -2,-0.5 7,-1.0 -0.879 24.3-170.8 -94.7 125.6 -10.2 5.4 -8.7 19 34 A N E +MN 23 47C 21 28,-2.5 28,-2.5 -2,-0.6 4,-0.2 -0.940 31.8 164.9-124.3 131.1 -12.6 7.3 -10.9 20 37 A S S S- 0 0 32 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.240 98.7 -46.2-128.9 44.2 -16.2 6.6 -12.0 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.114 140.4 28.8 108.4 -18.8 -16.9 10.2 -13.2 22 39 A Y S S- 0 0 110 -4,-0.1 -2,-2.2 0, 0.0 2,-0.3 -0.932 102.6 -82.8-158.8 157.1 -15.4 11.5 -10.0 23 40 A H E +M 19 0C 27 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.554 52.3 160.2 -62.6 124.7 -12.7 10.4 -7.6 24 41 A F E - 0 0 4 -6,-2.4 435,-2.0 1,-0.5 2,-0.3 0.618 59.7 -2.6-121.6 -27.0 -14.4 7.9 -5.2 25 42 A b E -M 18 0C 0 -7,-1.0 -7,-3.0 433,-0.2 -1,-0.5 -0.958 63.2-120.7-154.7 169.1 -11.6 5.9 -3.6 26 43 A G E -M 17 0C 1 151,-4.2 12,-0.4 -2,-0.3 2,-0.3 -0.446 25.3-178.0-103.7-177.9 -7.8 5.4 -3.7 27 44 A G E -M 16 0C 0 -11,-1.2 -11,-2.3 -2,-0.2 2,-0.4 -0.974 23.2-113.8-169.0 173.1 -5.6 2.4 -4.5 28 45 A S E -MO 15 36C 1 8,-2.5 8,-3.1 -2,-0.3 2,-0.5 -0.988 19.1-135.6-128.5 125.8 -2.1 1.1 -4.7 29 46 A L E + O 0 35C 0 -15,-2.7 74,-2.3 -2,-0.4 6,-0.2 -0.670 26.7 171.3 -75.5 119.4 -0.2 -0.0 -7.8 30 47 A I E - 0 0 17 4,-2.3 2,-0.3 -2,-0.5 75,-0.2 0.639 68.1 -5.6-110.2 -19.7 1.6 -3.3 -7.0 31 48 A N E > S- O 0 34C 46 3,-1.1 3,-0.6 70,-0.1 -1,-0.3 -0.910 89.2 -81.4-154.1-176.8 2.7 -4.2 -10.5 32 49 A S T 3 S+ 0 0 31 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.665 127.1 31.9 -64.0 -16.4 2.1 -2.8 -14.1 33 50 A Q T 3 S+ 0 0 78 60,-0.2 57,-3.3 1,-0.1 2,-0.4 0.440 109.3 66.9-120.8 -6.0 -1.3 -4.5 -14.4 34 51 A W E < -OP 31 89C 3 -3,-0.6 -4,-2.3 55,-0.2 -3,-1.1 -0.975 49.5-166.7-134.7 135.4 -2.8 -4.7 -10.9 35 52 A V E -OP 29 88C 0 53,-3.0 53,-2.3 -2,-0.4 2,-0.5 -0.871 14.2-144.6-111.6 143.0 -4.2 -2.2 -8.2 36 53 A V E +OP 28 87C 0 -8,-3.1 -8,-2.5 -2,-0.3 2,-0.2 -0.955 35.1 148.4-106.2 123.7 -4.9 -3.0 -4.6 37 54 A S E - P 0 86C 0 49,-2.4 49,-2.3 -2,-0.5 2,-0.3 -0.667 49.5 -74.3-133.7-169.2 -7.9 -1.1 -3.1 38 55 A A > - 0 0 0 -12,-0.4 3,-0.9 47,-0.3 47,-0.2 -0.689 31.8-130.0 -91.0 151.5 -10.6 -1.8 -0.5 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.2 -1,-0.1 0.875 109.3 61.1 -66.5 -37.1 -13.5 -4.2 -1.1 40 57 A H G 3 S+ 0 0 9 1,-0.3 -1,-0.2 41,-0.1 418,-0.1 0.640 94.0 66.6 -63.4 -12.8 -16.1 -1.6 -0.0 41 58 A b G < S+ 0 0 3 -3,-0.9 -1,-0.3 -15,-0.0 -2,-0.2 0.439 73.2 134.0 -85.4 -1.6 -14.7 0.6 -2.9 42 59 A Y < + 0 0 136 -3,-2.1 2,-0.3 -5,-0.0 -3,-0.1 -0.239 24.0 151.0 -52.5 135.7 -16.1 -2.0 -5.4 43 60 A K - 0 0 43 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.955 43.9-114.2-162.8 145.7 -17.9 -0.3 -8.2 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.525 94.8 33.7 -79.4 158.4 -18.7 -1.1 -11.8 45 62 A G S S+ 0 0 62 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.907 79.6 175.9 62.2 48.7 -17.1 1.2 -14.6 46 63 A I - 0 0 7 -3,-0.3 21,-2.7 21,-0.1 2,-0.5 -0.684 18.3-165.4 -89.0 132.7 -13.8 2.0 -12.8 47 64 A Q E -NQ 19 66C 47 -28,-2.5 -28,-2.5 -2,-0.4 2,-0.5 -0.980 15.6-141.0-110.9 129.3 -11.0 3.9 -14.4 48 65 A V E -NQ 18 65C 0 17,-3.3 17,-2.6 -2,-0.5 2,-0.6 -0.750 11.7-158.5 -89.6 128.0 -7.6 3.8 -12.7 49 66 A R E -NQ 17 64C 50 -32,-2.7 -32,-2.5 -2,-0.5 3,-0.3 -0.939 14.5-178.7-111.6 114.0 -5.8 7.1 -12.7 50 67 A L E + Q 0 63C 1 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.704 59.3 29.7-108.2 156.2 -2.0 6.8 -12.2 51 68 A G S S+ 0 0 4 -36,-0.5 10,-0.3 -38,-0.3 -1,-0.2 0.672 84.3 154.7 71.9 18.2 0.6 9.5 -12.0 52 69 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.410 24.1 155.0 -76.9 149.4 -1.8 12.0 -10.5 53 71 A D S S+ 0 0 12 1,-0.4 2,-0.7 4,-0.3 82,-0.3 0.269 82.8 28.2-122.5 -75.8 -1.1 15.0 -8.3 54 72 A N S > S- 0 0 33 80,-0.2 3,-1.2 3,-0.2 -1,-0.4 -0.788 73.8-158.6 -79.3 113.9 -4.0 17.5 -8.8 55 73 A I T 3 S+ 0 0 29 78,-1.5 -1,-0.1 -2,-0.7 79,-0.1 0.525 89.4 55.6 -73.5 -5.7 -6.9 15.1 -9.7 56 74 A N T 3 S+ 0 0 118 77,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.454 104.4 59.0-102.5 -3.2 -8.7 18.0 -11.4 57 75 A V S < S- 0 0 78 -3,-1.2 2,-0.8 0, 0.0 -4,-0.3 -0.991 74.9-133.4-130.4 132.0 -5.9 19.0 -13.7 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.789 30.7 175.0 -77.1 113.0 -4.1 17.0 -16.4 59 77 A E - 0 0 88 -2,-0.8 -1,-0.1 -5,-0.2 -7,-0.0 0.448 49.5 -99.2-109.2 -6.6 -0.5 17.9 -15.6 60 78 A G S S+ 0 0 62 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.344 106.3 71.5 112.3 -7.4 1.3 15.7 -18.1 61 79 A N + 0 0 63 -10,-0.3 -9,-0.1 38,-0.0 -3,-0.0 0.339 69.2 119.2-116.8 3.5 2.5 12.5 -16.3 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.315 43.3-162.7 -69.6 150.5 -0.9 10.8 -15.8 63 81 A Q E -Q 50 0C 34 -13,-2.1 -13,-3.0 2,-0.1 2,-0.6 -0.972 5.6-161.8-129.1 121.3 -1.9 7.4 -17.2 64 82 A F E +Q 49 0C 71 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.913 16.9 169.8-103.3 118.8 -5.6 6.7 -17.3 65 83 A I E -Q 48 0C 7 -17,-2.6 -17,-3.3 -2,-0.6 2,-0.1 -0.995 28.4-129.5-132.7 128.4 -6.4 2.9 -17.7 66 84 A S E -Q 47 0C 55 -2,-0.4 25,-2.5 -19,-0.3 2,-0.5 -0.371 31.0-106.3 -69.9 150.6 -9.8 1.3 -17.4 67 85 A A E -R 90 0C 26 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.677 24.2-167.0 -77.2 126.1 -10.3 -1.7 -15.1 68 86 A S E S- 0 0 67 21,-2.5 2,-0.3 -2,-0.5 22,-0.2 0.779 74.4 -4.5 -82.5 -28.9 -10.6 -4.9 -17.1 69 87 A K E -R 89 0C 89 20,-1.2 20,-2.9 -3,-0.1 2,-0.4 -0.961 56.7-149.3-161.7 149.0 -11.8 -6.7 -13.9 70 88 A S E -R 88 0C 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.964 9.9-166.7-116.8 137.1 -12.3 -6.4 -10.2 71 89 A I E -R 87 0C 35 16,-3.3 16,-2.8 -2,-0.4 2,-0.2 -0.934 7.0-159.1-128.0 105.0 -12.0 -9.2 -7.7 72 90 A V E -R 86 0C 48 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.552 40.6 -87.8 -77.6 144.2 -13.4 -8.6 -4.2 73 91 A H > - 0 0 21 12,-1.8 3,-1.8 10,-0.3 -1,-0.1 -0.284 33.7-129.0 -55.7 138.7 -12.0 -10.9 -1.5 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.802 109.1 42.9 -62.4 -28.0 -14.0 -14.1 -1.3 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.070 81.6 143.1-105.2 21.4 -14.5 -13.7 2.5 76 94 A Y < - 0 0 45 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.494 35.5-158.2 -65.9 130.7 -15.2 -9.9 2.3 77 95 A N > - 0 0 29 5,-2.5 4,-2.5 -2,-0.2 5,-0.4 -0.930 11.9-167.1-117.3 103.9 -17.8 -9.0 4.9 78 96 A S T 4 S+ 0 0 65 -2,-0.6 -1,-0.1 1,-0.2 300,-0.0 0.589 87.8 53.9 -68.8 -11.4 -19.6 -5.7 4.2 79 97 A N T 4 S+ 0 0 26 3,-0.1 -1,-0.2 1,-0.0 299,-0.1 0.889 124.4 19.1 -86.1 -49.5 -21.0 -5.7 7.7 80 98 A T T 4 S- 0 0 42 2,-0.1 -2,-0.2 298,-0.1 77,-0.1 0.583 98.2-128.8 -99.0 -16.0 -17.9 -6.0 9.8 81 99 A L >< + 0 0 21 -4,-2.5 3,-0.7 1,-0.3 -3,-0.2 0.599 51.7 158.6 71.7 16.2 -15.6 -4.9 7.0 82 100 A N T 3 + 0 0 34 -5,-0.4 -5,-2.5 1,-0.2 -1,-0.3 -0.462 63.1 19.9 -66.3 139.8 -13.4 -7.9 7.6 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.869 78.4 176.7 64.9 40.8 -11.3 -8.8 4.6 84 102 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.528 32.9 116.7 -80.2 79.3 -11.6 -5.3 3.1 85 103 A I - 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