==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-MAR-06 2G81 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.M.FREITAS,J.A.R.G.BARBOSA,L.S.PAULINO,R.C.L.TELES, . 278 3 13 12 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 60.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 31.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1.1 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 . 23 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 5.4 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 . 5 3 5 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 1 0 0 0 1 0 0 0 0 1 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 E I 0 0 1 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.4 37.3 -14.5 -27.1 2 17 E V B +A 171 0A 10 169,-3.3 169,-2.2 1,-0.2 123,-0.1 -0.861 360.0 8.0-102.6 132.1 34.6 -13.4 -29.5 3 18 E G S S+ 0 0 39 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.647 102.1 119.5 79.8 15.7 35.6 -11.5 -32.6 4 19 E G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.045 56.8-115.6 -96.8-160.6 39.3 -11.9 -32.0 5 20 E Y E -B 137 0B 97 132,-2.6 132,-3.0 -3,-0.1 2,-0.5 -0.935 35.2 -85.2-138.2 158.4 42.0 -13.6 -34.0 6 21 E T E -B 136 0B 70 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.554 38.2-151.3 -64.1 118.5 44.3 -16.5 -33.7 7 22 E a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.900 36.0-112.5 -58.6 -45.7 47.2 -15.1 -31.7 8 23 E G > - 0 0 24 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 -0.027 49.7 -53.6 109.2 138.4 49.8 -17.4 -33.1 9 24 E A T 3 S- 0 0 47 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.189 118.9 -14.3 -54.5 123.8 51.6 -20.1 -31.1 10 25 E N T 3 S+ 0 0 16 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.664 90.6 129.4 61.2 23.0 53.2 -18.8 -28.0 11 26 E T S < S+ 0 0 82 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.573 76.5 47.5 -80.2 -10.4 52.9 -15.2 -29.0 12 27 E V S > S+ 0 0 6 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.702 75.3 173.3-124.6 73.1 51.3 -14.5 -25.6 13 28 E P T 3 S+ 0 0 29 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.601 71.3 57.4 -70.4 -9.4 53.9 -16.3 -23.5 14 29 E Y T 3 S+ 0 0 19 86,-0.2 15,-2.8 88,-0.1 2,-0.4 0.490 82.4 105.8 -93.6 -8.4 52.4 -15.2 -20.2 15 30 E Q E < -M 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.604 50.4-176.3 -75.0 127.5 49.0 -16.6 -21.0 16 31 E V E -M 27 0C 1 11,-2.6 11,-1.3 -2,-0.4 2,-0.5 -0.855 21.7-133.4-118.7 159.5 48.3 -19.8 -19.1 17 32 E S E -MN 26 49C 0 32,-2.5 32,-3.0 -2,-0.3 2,-0.6 -0.938 14.2-144.1-105.4 132.3 45.5 -22.2 -19.1 18 33 E L E -MN 25 48C 0 7,-3.0 6,-2.4 -2,-0.5 7,-0.9 -0.879 24.2-170.6 -95.3 124.4 44.1 -23.4 -15.8 19 34 E N E +MN 23 47C 21 28,-2.9 28,-2.9 -2,-0.6 2,-0.3 -0.966 26.6 156.7-126.7 122.7 43.1 -27.0 -16.1 20 37 E S S S- 0 0 17 2,-2.3 2,-1.4 -2,-0.5 26,-0.1 -0.782 95.2 -35.5-142.9 90.3 41.1 -29.1 -13.7 21 38 E G S S+ 0 0 79 -2,-0.3 2,-0.3 24,-0.2 -2,-0.1 -0.350 141.8 10.5 85.8 -53.0 39.6 -31.8 -15.8 22 39 E Y S S- 0 0 109 -2,-1.4 -2,-2.3 214,-0.1 2,-0.4 -0.892 100.4 -76.2-143.3 170.4 39.2 -29.3 -18.6 23 40 E H E +M 19 0C 24 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.620 56.4 157.9 -70.4 125.2 40.3 -25.8 -19.4 24 41 E F E + 0 0 4 -6,-2.4 212,-1.7 1,-0.5 151,-0.3 0.539 57.2 2.6-129.8 -11.3 38.1 -23.6 -17.2 25 42 E b E -M 18 0C 0 -7,-0.9 -7,-3.0 210,-0.2 -1,-0.5 -0.958 62.4-127.7-165.2 162.4 39.9 -20.2 -16.8 26 43 E G E -M 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.475 21.6-173.7-106.3-175.6 43.1 -18.5 -17.9 27 44 E G E -M 16 0C 0 -11,-1.3 -11,-2.6 -2,-0.2 2,-0.4 -0.958 22.0-115.5-167.0 173.2 45.7 -16.7 -15.9 28 45 E S E -MO 15 36C 0 8,-2.6 8,-3.0 -2,-0.3 2,-0.5 -0.988 21.7-130.0-126.4 128.7 48.8 -14.6 -16.4 29 46 E L E + O 0 35C 0 -15,-2.8 74,-2.4 -2,-0.4 6,-0.2 -0.650 27.4 173.8 -75.6 124.4 52.3 -15.6 -15.4 30 47 E I E - 0 0 19 4,-2.9 2,-0.3 -2,-0.5 5,-0.2 0.623 67.8 -9.7-111.6 -17.8 53.9 -12.9 -13.4 31 48 E N E > S- O 0 34C 53 3,-1.4 3,-0.9 70,-0.1 -1,-0.3 -0.930 90.2 -76.6-156.4-173.0 57.1 -14.6 -12.4 32 49 E S T 3 S+ 0 0 45 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.719 128.7 27.6 -62.8 -18.6 58.5 -18.1 -12.6 33 50 E Q T 3 S+ 0 0 55 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.403 110.6 71.6-122.1 3.7 56.4 -19.3 -9.7 34 51 E W E < -OP 31 89C 8 -3,-0.9 -4,-2.9 55,-0.2 -3,-1.4 -0.972 47.6-172.7-135.3 137.5 53.3 -17.2 -9.7 35 52 E V E -OP 29 88C 0 53,-2.8 53,-3.0 -2,-0.4 2,-0.5 -0.939 15.8-144.1-121.5 140.6 50.2 -16.8 -11.8 36 53 E V E +OP 28 87C 0 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.905 35.3 147.4 -99.2 132.3 47.5 -14.1 -11.5 37 54 E S E - P 0 86C 0 49,-3.0 49,-2.4 -2,-0.5 2,-0.3 -0.756 50.2 -70.3-144.2-169.7 44.0 -15.2 -12.2 38 55 E A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.698 33.2-129.7 -87.8 147.3 40.4 -14.3 -11.0 39 56 E A G > S+ 0 0 4 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.849 109.7 61.5 -60.5 -34.0 39.3 -15.3 -7.6 40 57 E H G 3 S+ 0 0 12 1,-0.3 -1,-0.3 41,-0.1 193,-0.0 0.599 91.6 69.0 -73.0 -5.2 36.2 -16.8 -9.1 41 58 E b G < + 0 0 2 -3,-1.6 -1,-0.3 194,-0.1 -2,-0.2 0.360 67.8 127.2 -89.6 2.4 38.5 -19.2 -10.9 42 59 E Y < + 0 0 140 -3,-1.9 2,-0.3 -4,-0.0 -3,-0.0 -0.450 32.4 155.1 -58.8 130.6 39.5 -20.9 -7.7 43 60 E K > - 0 0 50 -2,-0.2 3,-0.6 0, 0.0 2,-0.1 -0.981 45.0 -98.7-152.0 152.1 38.9 -24.7 -8.3 44 61 E S T 3 S+ 0 0 83 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.399 100.3 20.7 -67.0 152.1 40.2 -27.9 -6.8 45 62 E G T 3 S- 0 0 66 1,-0.2 2,-0.3 22,-0.1 -24,-0.2 0.771 78.5-178.8 67.9 33.2 43.0 -29.7 -8.6 46 63 E I < - 0 0 16 -3,-0.6 21,-2.6 -26,-0.1 2,-0.5 -0.483 11.2-170.2 -73.6 129.2 44.3 -26.9 -10.7 47 64 E Q E -NQ 19 66C 49 -28,-2.9 -28,-2.9 -2,-0.3 2,-0.5 -0.978 18.0-139.2-111.1 129.9 47.1 -27.7 -13.1 48 65 E V E -NQ 18 65C 0 17,-3.1 17,-3.1 -2,-0.5 2,-0.6 -0.770 13.0-158.5 -90.9 129.6 48.6 -24.7 -14.7 49 66 E R E -NQ 17 64C 49 -32,-3.0 -32,-2.5 -2,-0.5 3,-0.3 -0.937 13.9-178.4-115.4 110.6 49.4 -25.2 -18.3 50 67 E L E + Q 0 63C 1 13,-3.2 13,-2.2 -2,-0.6 -34,-0.1 -0.688 61.2 30.6-104.5 159.4 52.0 -22.9 -19.6 51 69 E G S S+ 0 0 4 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.715 85.4 153.1 67.1 19.9 53.4 -22.6 -23.2 52 70 E E + 0 0 8 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.579 20.5 150.7 -81.9 146.6 50.1 -23.7 -24.6 53 71 E D S S+ 0 0 13 1,-0.3 2,-1.0 4,-0.3 -1,-0.2 0.386 80.5 32.8-124.3 -73.3 48.7 -22.9 -28.0 54 72 E N S > S- 0 0 24 80,-0.2 3,-1.6 3,-0.2 -1,-0.3 -0.729 73.1-165.3 -81.0 105.7 46.5 -25.8 -29.0 55 73 E I T 3 S+ 0 0 24 78,-2.4 -1,-0.2 -2,-1.0 79,-0.1 0.576 84.2 54.9 -73.8 -4.1 45.2 -26.8 -25.6 56 74 E N T 3 S+ 0 0 109 77,-0.3 2,-0.4 1,-0.1 -1,-0.3 0.362 106.2 53.0-106.1 3.1 43.9 -30.1 -27.0 57 75 E V S < S- 0 0 76 -3,-1.6 2,-0.7 76,-0.2 -4,-0.3 -0.997 80.5-125.1-140.7 132.9 47.2 -31.3 -28.5 58 76 E V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.681 32.6 175.3 -76.7 115.6 50.6 -31.6 -26.9 59 77 E E - 0 0 97 -2,-0.7 -1,-0.2 -5,-0.2 -4,-0.0 0.601 48.4-105.1-103.1 -14.7 52.7 -29.5 -29.3 60 78 E G S S+ 0 0 59 -3,-0.1 -2,-0.1 -9,-0.0 -8,-0.1 0.276 102.2 78.1 114.8 -9.9 56.0 -29.7 -27.4 61 79 E N + 0 0 72 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.350 67.4 115.0-109.6 4.8 56.4 -26.3 -25.7 62 80 E E - 0 0 30 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.347 46.1-161.5 -73.7 153.2 54.0 -26.8 -22.8 63 81 E Q E -Q 50 0C 36 -13,-2.2 -13,-3.2 -2,-0.1 2,-0.6 -0.990 7.0-160.1-128.6 127.8 54.9 -27.0 -19.1 64 82 E F E +Q 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.944 18.6 171.2-108.2 115.8 52.3 -28.6 -16.9 65 83 E I E -Q 48 0C 12 -17,-3.1 -17,-3.1 -2,-0.6 2,-0.1 -0.991 31.0-122.7-132.6 128.2 52.8 -27.5 -13.3 66 84 E S E -Q 47 0C 57 -2,-0.4 25,-2.9 -19,-0.3 2,-0.3 -0.383 28.5-116.0 -66.2 142.6 50.4 -28.2 -10.5 67 85 E A E -R 90 0C 32 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.634 32.1-177.9 -73.8 135.6 49.1 -25.2 -8.6 68 86 E S E + 0 0 75 21,-3.4 2,-0.4 1,-0.3 22,-0.2 0.762 62.8 24.3-105.8 -37.4 50.4 -25.5 -5.0 69 87 E K E -R 89 0C 82 20,-1.4 20,-2.9 2,-0.0 2,-0.5 -0.999 57.8-160.6-132.1 137.7 48.9 -22.4 -3.3 70 88 E S E -R 88 0C 49 -2,-0.4 2,-0.5 18,-0.2 18,-0.2 -0.956 7.7-174.2-107.7 131.8 45.8 -20.4 -4.0 71 89 E I E -R 87 0C 32 16,-3.1 16,-2.8 -2,-0.5 2,-0.3 -0.864 7.0-167.3-127.0 98.0 45.7 -17.0 -2.5 72 90 E V E -R 86 0C 48 -2,-0.5 14,-0.2 14,-0.3 12,-0.1 -0.607 40.5 -90.6 -80.1 141.3 42.4 -15.4 -3.1 73 91 E H > - 0 0 21 12,-2.5 3,-2.0 10,-0.3 -1,-0.1 -0.264 34.1-127.5 -53.6 136.4 42.3 -11.7 -2.3 74 92 E P T 3 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.737 108.2 46.3 -63.9 -20.3 41.2 -11.3 1.3 75 93 E S T 3 S+ 0 0 71 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.265 77.8 137.3-102.9 8.9 38.4 -8.9 0.3 76 94 E Y < - 0 0 54 -3,-2.0 2,-0.5 9,-0.1 7,-0.2 -0.346 34.8-166.6 -55.2 129.3 37.1 -11.0 -2.6 77 95 E N B >>> -S 82 0D 61 5,-2.0 4,-2.4 1,-0.1 3,-1.3 -0.955 16.7-164.9-123.7 111.1 33.3 -10.9 -2.4 78 96 E S T 345S+ 0 0 57 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.731 89.0 66.7 -66.6 -17.8 31.5 -13.4 -4.6 79 97 E N T 345S+ 0 0 115 1,-0.2 -1,-0.3 3,-0.1 -3,-0.0 0.759 123.2 12.5 -71.1 -23.8 28.3 -11.4 -4.1 80 98 E T T <45S- 0 0 64 -3,-1.3 -2,-0.2 2,-0.2 -1,-0.2 0.477 93.1-125.6-128.5 -11.7 29.8 -8.5 -6.0 81 99 E L T ><5 + 0 0 13 -4,-2.4 3,-0.8 1,-0.3 2,-0.2 0.616 56.8 155.4 60.4 17.2 32.9 -9.9 -7.7 82 100 E N B 3 < +S 77 0D 37 -5,-0.7 -5,-2.0 1,-0.2 -1,-0.3 -0.515 64.2 17.4 -70.6 141.1 34.8 -7.0 -6.1 83 101 E N T 3 S+ 0 0 17 -7,-0.2 2,-2.2 1,-0.2 -10,-0.3 0.903 79.5 176.9 63.8 42.8 38.5 -7.8 -5.7 84 102 E D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.496 34.1 114.6 -82.1 73.0 38.2 -10.7 -8.2 85 103 E I + 0 0 0 -2,-2.2 -12,-2.5 -47,-0.3 2,-0.3 -0.997 37.3 179.0-146.5 141.6 41.9 -11.6 -8.1 86 104 E M E -PR 37 72C 0 -49,-2.4 -49,-3.0 -2,-0.3 2,-0.4 -0.996 18.9-141.1-143.1 141.1 43.7 -14.6 -7.0 87 105 E L E -PR 36 71C 0 -16,-2.8 -16,-3.1 -2,-0.3 2,-0.5 -0.860 13.8-160.8-101.6 140.9 47.4 -15.6 -7.0 88 106 E I E -PR 35 70C 2 -53,-3.0 -53,-2.8 -2,-0.4 2,-0.5 -0.988 5.4-152.3-121.1 121.3 48.4 -19.1 -7.8 89 107 E K E -PR 34 69C 36 -20,-2.9 -21,-3.4 -2,-0.5 -20,-1.4 -0.818 18.6-129.6 -91.9 134.8 51.7 -20.4 -6.7 90 108 E L E - 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