==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-DEC-05 2FI4 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR E.ZAKHAROVA,M.P.HORVATH,D.P.GOLDENBERG . 281 3 8 7 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12082.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 60.5 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 . 81 28.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 1 1 0 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 2 2 5 2 1 1 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 1 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 E I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 120.8 19.6 63.4 13.7 2 17 E V B +A 172 0A 9 170,-3.0 170,-1.9 1,-0.2 124,-0.1 -0.834 360.0 6.4 -99.9 132.7 23.4 63.9 13.4 3 18 E G S S+ 0 0 43 122,-0.6 -1,-0.2 -2,-0.4 170,-0.1 0.664 102.6 118.8 73.6 18.3 25.7 60.9 13.5 4 19 E G - 0 0 35 -3,-0.4 2,-0.3 168,-0.1 135,-0.2 0.048 55.9-115.3 -95.5-154.2 22.9 58.4 13.4 5 20 E Y E -B 138 0B 99 133,-2.5 133,-3.3 -3,-0.1 2,-0.5 -0.954 35.2 -83.5-145.5 160.2 21.9 55.6 11.1 6 21 E T E -B 137 0B 74 -2,-0.3 131,-0.2 131,-0.2 130,-0.1 -0.554 36.5-153.0 -67.8 118.0 19.0 54.7 8.8 7 22 E a - 0 0 16 129,-1.9 -1,-0.2 -2,-0.5 130,-0.1 0.914 37.0-114.3 -58.2 -48.2 16.4 53.0 11.1 8 23 E G > - 0 0 25 128,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.059 48.8 -50.3 115.4 141.6 14.8 50.9 8.4 9 24 E A T 3 S- 0 0 60 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.172 120.8 -15.4 -49.4 117.5 11.3 51.2 7.1 10 25 E N T 3 S+ 0 0 27 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.680 89.9 132.0 60.2 26.7 8.7 51.3 9.9 11 26 E T S < S+ 0 0 82 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.565 75.2 48.6 -80.8 -10.2 11.2 50.0 12.6 12 27 E V S > S+ 0 0 6 -4,-0.3 3,-1.8 88,-0.1 -1,-0.3 -0.689 73.6 175.0-127.9 72.4 10.0 52.9 14.9 13 28 E P T 3 S+ 0 0 32 0, 0.0 89,-1.4 0, 0.0 38,-0.3 0.597 73.7 56.8 -56.9 -18.5 6.2 52.4 14.6 14 29 E Y T 3 S+ 0 0 20 87,-0.2 15,-2.5 89,-0.1 2,-0.4 0.519 82.1 105.1 -92.0 -9.8 5.4 55.1 17.2 15 30 E Q E < -K 28 0C 6 -3,-1.8 36,-0.4 13,-0.2 37,-0.4 -0.599 49.3-179.8 -75.6 127.0 7.3 57.8 15.3 16 31 E V E -K 27 0C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.4 -0.822 22.6-131.4-123.2 163.7 5.1 60.3 13.6 17 32 E S E -KL 26 49C 2 32,-2.1 32,-3.1 -2,-0.3 2,-0.6 -0.945 12.8-141.8-114.9 134.6 5.7 63.4 11.4 18 33 E L E -KL 25 48C 0 7,-3.1 6,-2.3 -2,-0.4 7,-1.1 -0.909 26.0-168.9 -96.7 120.7 3.9 66.7 12.1 19 34 E N E +KL 23 47C 16 28,-2.9 28,-2.2 -2,-0.6 4,-0.2 -0.929 28.7 166.1-118.5 133.6 3.1 68.3 8.7 20 37 E S S S- 0 0 34 2,-2.3 26,-0.1 -2,-0.4 3,-0.1 -0.301 96.4 -43.7-135.3 47.5 1.9 71.8 7.9 21 38 E G S S+ 0 0 70 26,-0.1 2,-0.3 24,-0.1 -2,-0.1 0.226 140.3 19.1 106.2 -10.3 2.6 71.8 4.2 22 39 E Y S S- 0 0 53 -4,-0.0 -2,-2.3 222,-0.0 2,-0.4 -0.920 103.6 -72.8-174.8 163.4 5.9 70.2 5.0 23 40 E H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.576 54.2 153.9 -71.9 127.0 7.6 68.3 7.8 24 41 E F E + 0 0 0 -6,-2.3 218,-2.5 1,-0.4 2,-0.3 0.539 60.3 5.5-129.4 -15.5 8.4 70.6 10.7 25 42 E b E -K 18 0C 0 -7,-1.1 -7,-3.1 216,-0.2 -1,-0.4 -0.977 61.3-126.0-161.7 165.4 8.4 68.4 13.9 26 43 E G E -K 17 0C 0 152,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.490 23.6-177.0-108.2-177.1 8.2 64.8 15.1 27 44 E G E -K 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.968 22.7-117.2-170.7 168.8 5.9 63.2 17.7 28 45 E S E -KM 15 36C 1 8,-2.7 8,-3.0 -2,-0.3 2,-0.5 -0.984 20.7-133.1-126.3 127.2 5.2 59.9 19.4 29 46 E L E + M 0 35C 0 -15,-2.5 75,-2.3 -2,-0.4 6,-0.2 -0.641 26.3 172.7 -77.6 120.8 1.9 57.9 19.2 30 47 E I E - 0 0 20 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.589 68.8 -8.4-103.9 -16.6 0.8 56.9 22.7 31 48 E N E > S- M 0 34C 53 3,-1.3 3,-1.1 71,-0.1 -1,-0.4 -0.936 89.0 -78.7-165.8 169.6 -2.6 55.5 21.7 32 49 E S T 3 S+ 0 0 37 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.654 128.6 29.5 -53.4 -19.4 -4.8 55.3 18.6 33 50 E Q T 3 S+ 0 0 80 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.421 111.0 70.5-121.5 -0.4 -6.1 58.9 19.1 34 51 E W E < -MN 31 89C 7 -3,-1.1 -4,-2.4 55,-0.2 -3,-1.3 -0.967 47.2-173.7-133.3 141.1 -3.2 60.7 20.8 35 52 E V E -MN 29 88C 0 53,-2.5 53,-2.8 -2,-0.4 2,-0.5 -0.956 16.3-143.6-125.9 140.3 0.3 61.9 20.0 36 53 E V E +MN 28 87C 0 -8,-3.0 -8,-2.7 -2,-0.4 2,-0.2 -0.897 36.2 145.4-103.9 131.4 2.9 63.5 22.4 37 54 E S E - N 0 86C 0 49,-2.7 49,-2.5 -2,-0.5 2,-0.3 -0.761 49.5 -68.4-145.7-169.9 5.1 66.2 20.9 38 55 E A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.680 31.8-129.6 -91.9 149.0 6.8 69.5 22.1 39 56 E A G > S+ 0 0 4 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.843 109.9 60.0 -64.0 -31.8 4.9 72.6 23.0 40 57 E H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 41,-0.1 201,-0.1 0.557 92.6 69.7 -74.9 -4.3 7.1 74.7 20.7 41 58 E b G < + 0 0 0 -3,-1.5 -1,-0.3 2,-0.0 2,-0.2 0.350 68.0 125.7 -89.3 2.0 5.8 72.4 17.9 42 59 E Y < + 0 0 125 -3,-1.7 2,-0.3 220,-0.1 -3,-0.0 -0.490 33.6 153.9 -63.2 130.5 2.4 74.0 18.2 43 60 E K > - 0 0 47 -2,-0.2 3,-0.7 0, 0.0 2,-0.1 -0.982 45.7 -93.6-156.3 151.9 1.4 75.2 14.7 44 61 E S T 3 S+ 0 0 88 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.362 101.0 15.1 -69.7 149.3 -1.8 75.9 12.7 45 62 E G T 3 S- 0 0 70 1,-0.2 -1,-0.2 22,-0.1 2,-0.1 0.790 80.1-172.9 59.1 39.1 -3.2 73.2 10.5 46 63 E I < - 0 0 8 -3,-0.7 21,-2.5 -26,-0.1 2,-0.5 -0.365 9.9-169.5 -67.9 134.6 -1.3 70.2 11.8 47 64 E Q E -LO 19 66C 47 -28,-2.2 -28,-2.9 19,-0.2 2,-0.5 -0.997 16.1-140.4-122.9 123.0 -1.6 67.0 9.9 48 65 E V E -LO 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.755 11.8-156.5 -87.6 126.9 -0.1 63.9 11.7 49 66 E R E -LO 17 64C 50 -32,-3.1 -32,-2.1 -2,-0.5 3,-0.3 -0.917 15.0-178.2-110.0 111.4 1.6 61.5 9.3 50 67 E L E + O 0 63C 1 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.706 60.2 31.1-104.9 157.7 1.9 57.9 10.6 51 69 E G S S+ 0 0 6 -36,-0.4 10,-0.2 49,-0.3 2,-0.2 0.695 85.4 153.5 69.9 21.5 3.5 54.9 9.1 52 70 E E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.510 21.7 148.6 -87.3 145.9 6.1 57.0 7.4 53 71 E D S S+ 0 0 13 1,-0.4 2,-0.9 4,-0.3 -1,-0.2 0.292 80.8 34.9-130.3 -77.2 9.7 56.2 6.3 54 72 E N S > S- 0 0 27 81,-0.2 3,-0.8 1,-0.2 -1,-0.4 -0.738 72.8-165.9 -82.5 108.9 10.5 58.2 3.2 55 73 E I T 3 S+ 0 0 26 79,-2.5 -1,-0.2 -2,-0.9 80,-0.1 0.538 83.5 55.0 -74.2 -7.5 8.6 61.5 4.0 56 74 E N T 3 S+ 0 0 110 78,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.529 106.5 53.3-101.3 -7.9 8.9 62.7 0.5 57 75 E V S < S- 0 0 80 -3,-0.8 2,-0.8 77,-0.2 -4,-0.3 -0.984 79.6-121.4-134.5 139.1 7.3 59.7 -1.2 58 76 E V + 0 0 118 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.658 34.6 171.5 -76.8 110.1 4.0 57.8 -0.8 59 77 E E - 0 0 95 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.530 50.7-103.6 -99.2 -10.5 5.2 54.2 -0.0 60 78 E G S S+ 0 0 60 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.513 103.0 78.1 104.7 3.5 1.9 52.6 0.8 61 79 E N + 0 0 66 -10,-0.2 2,-0.1 -11,-0.0 -3,-0.0 0.246 66.9 122.2-125.5 10.3 1.8 52.3 4.6 62 80 E E - 0 0 36 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.383 39.9-168.7 -78.9 153.1 1.0 55.9 5.4 63 81 E Q E -O 50 0C 45 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.6 -0.981 7.0-163.3-140.2 115.4 -2.0 57.3 7.4 64 82 E F E +O 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.946 17.6 170.3-105.7 112.9 -2.5 61.1 7.2 65 83 E I E -O 48 0C 13 -17,-2.8 -17,-3.0 -2,-0.6 -2,-0.1 -0.987 28.0-128.0-129.8 126.3 -4.8 62.3 10.0 66 84 E S E -O 47 0C 56 -2,-0.4 25,-3.0 -19,-0.3 2,-0.4 -0.299 28.8-106.7 -69.6 151.4 -5.5 65.9 10.9 67 85 E A E -P 90 0C 25 -21,-2.5 23,-0.2 23,-0.2 3,-0.1 -0.652 29.2-175.3 -78.1 128.5 -5.1 67.2 14.5 68 86 E S E S+ 0 0 56 21,-2.7 2,-0.3 -2,-0.4 22,-0.2 0.632 73.9 14.4 -95.9 -20.1 -8.5 67.8 16.1 69 87 E K E -P 89 0C 80 20,-1.1 20,-2.2 155,-0.0 2,-0.3 -0.987 56.3-166.1-153.9 147.2 -6.9 69.2 19.2 70 88 E S E -P 88 0C 37 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.860 12.0-171.7-139.1 100.4 -3.5 70.5 20.4 71 89 E I E -P 87 0C 40 16,-3.1 16,-2.5 -2,-0.3 2,-0.2 -0.840 5.6-161.3-103.2 106.4 -3.1 71.0 24.1 72 90 E V E -P 86 0C 45 -2,-0.8 14,-0.2 14,-0.2 12,-0.1 -0.565 40.6 -88.9 -79.9 144.7 0.1 72.7 25.2 73 91 E H > - 0 0 23 12,-2.2 3,-2.2 10,-0.3 -1,-0.1 -0.318 34.3-128.1 -55.7 132.9 1.0 72.2 28.8 74 92 E P T 3 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.736 108.6 47.6 -56.0 -23.3 -0.6 74.9 30.9 75 93 E S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.242 79.2 139.1-103.5 12.4 2.7 75.8 32.5 76 94 E Y < - 0 0 54 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.346 37.8-158.3 -60.6 131.5 4.7 76.0 29.2 77 95 E N > - 0 0 61 5,-2.1 4,-2.2 1,-0.1 5,-0.4 -0.964 8.0-162.5-116.0 112.2 7.1 78.9 29.2 78 96 E S T 4 S+ 0 0 68 -2,-0.6 186,-0.5 1,-0.2 -1,-0.1 0.555 89.2 52.4 -70.6 -9.6 8.1 79.9 25.7 79 97 E N T 4 S+ 0 0 148 184,-0.1 -1,-0.2 3,-0.1 184,-0.0 0.845 124.1 22.0 -92.2 -44.4 11.2 81.8 27.0 80 98 E T T 4 S- 0 0 71 2,-0.1 -2,-0.2 77,-0.0 78,-0.1 0.569 96.6-130.2 -98.1 -14.8 12.8 79.1 29.1 81 99 E L >< + 0 0 6 -4,-2.2 3,-0.7 1,-0.2 -3,-0.2 0.619 49.7 159.6 70.9 16.4 11.2 76.2 27.3 82 100 E N T 3 + 0 0 36 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.2 -0.469 64.5 18.3 -70.5 139.5 10.1 74.7 30.7 83 101 E N T 3 S+ 0 0 17 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.896 78.6 178.2 64.1 44.9 7.2 72.2 30.4 84 102 E D < + 0 0 1 -3,-0.7 2,-0.3 76,-0.2 -1,-0.2 -0.470 33.5 117.7 -79.5 71.2 7.9 71.7 26.7 85 103 E I - 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