==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-DEC-05 2FI3 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR E.ZAKHAROVA,M.P.HORVATH,D.P.GOLDENBERG . 281 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12064.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.9 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 . 83 29.5 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.5 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 . 6 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 0.000 360.0 360.0 360.0 121.3 19.7 62.6 13.6 2 17 E V B +A 171 0A 9 169,-3.1 169,-1.9 1,-0.2 123,-0.1 -0.851 360.0 7.5-101.3 132.8 23.5 63.2 13.4 3 18 E G S S+ 0 0 43 121,-0.6 -1,-0.2 -2,-0.4 169,-0.1 0.660 102.8 118.9 74.7 17.8 25.8 60.2 13.5 4 19 E G - 0 0 37 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 0.024 55.4-116.0 -96.7-156.0 23.0 57.6 13.4 5 20 E Y E -B 137 0B 99 132,-2.5 132,-3.3 -3,-0.1 2,-0.5 -0.945 35.4 -83.4-143.4 162.2 21.9 54.8 11.1 6 21 E T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.573 36.5-152.9 -69.9 117.3 19.0 53.9 8.8 7 22 E a - 0 0 16 128,-1.7 -1,-0.2 -2,-0.5 129,-0.1 0.910 36.8-114.6 -57.0 -47.9 16.4 52.3 11.2 8 23 E G > - 0 0 25 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.071 49.3 -49.3 114.5 142.0 14.9 50.1 8.5 9 24 E A T 3 S- 0 0 59 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.176 120.2 -17.1 -49.5 117.3 11.3 50.4 7.2 10 25 E N T 3 S+ 0 0 26 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.683 89.8 133.0 59.1 26.1 8.8 50.6 10.0 11 26 E T S < S+ 0 0 83 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.565 75.0 48.9 -79.1 -10.0 11.2 49.3 12.7 12 27 E V S > S+ 0 0 6 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.665 73.7 175.1-128.0 71.1 10.1 52.1 15.0 13 28 E P T 3 S+ 0 0 33 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.596 73.5 57.1 -55.2 -19.4 6.2 51.7 14.6 14 29 E Y T 3 S+ 0 0 20 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.541 81.8 104.7 -91.3 -10.0 5.4 54.4 17.2 15 30 E Q E < -K 28 0C 6 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.601 49.5-179.8 -76.3 126.7 7.4 57.1 15.4 16 31 E V E -K 27 0C 2 11,-2.4 11,-1.2 -2,-0.4 2,-0.4 -0.821 22.3-131.8-123.0 163.0 5.1 59.6 13.6 17 32 E S E -KL 26 49C 2 32,-2.0 32,-3.1 -2,-0.3 2,-0.6 -0.938 12.7-141.9-114.7 135.9 5.8 62.7 11.5 18 33 E L E -KL 25 48C 0 7,-3.1 6,-2.3 -2,-0.4 7,-1.0 -0.914 25.1-167.8 -98.2 123.3 3.9 66.0 12.0 19 34 E N E +KL 23 47C 17 28,-2.8 28,-2.1 -2,-0.6 4,-0.2 -0.942 28.9 167.4-120.4 132.1 3.2 67.6 8.7 20 37 E S S S- 0 0 35 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.307 96.4 -45.3-131.7 46.7 2.0 71.1 7.9 21 38 E G S S+ 0 0 69 26,-0.1 2,-0.3 24,-0.1 -2,-0.1 0.274 140.3 21.5 104.4 -7.6 2.6 71.0 4.2 22 39 E Y S S- 0 0 51 -4,-0.0 -2,-2.3 221,-0.0 2,-0.4 -0.910 104.1 -74.3-175.5 161.9 6.0 69.4 4.9 23 40 E H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.571 53.9 154.3 -71.6 127.7 7.6 67.5 7.8 24 41 E F E + 0 0 0 -6,-2.3 217,-2.6 1,-0.4 2,-0.3 0.531 60.6 5.6-129.8 -15.3 8.4 69.9 10.7 25 42 E b E -K 18 0C 0 -7,-1.0 -7,-3.1 215,-0.2 -1,-0.4 -0.976 61.3-126.2-161.4 165.6 8.5 67.7 13.8 26 43 E G E -K 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.499 23.6-176.8-108.7-178.4 8.2 64.1 15.1 27 44 E G E -K 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.967 22.5-117.3-168.8 169.8 6.0 62.5 17.6 28 45 E S E -KM 15 36C 1 8,-2.7 8,-3.1 -2,-0.3 2,-0.5 -0.985 20.7-132.6-127.1 127.4 5.2 59.3 19.5 29 46 E L E + M 0 35C 0 -15,-2.5 74,-2.2 -2,-0.4 6,-0.2 -0.629 26.2 173.1 -77.0 121.6 2.0 57.3 19.3 30 47 E I E - 0 0 20 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.588 68.3 -10.3-104.9 -15.7 0.8 56.3 22.8 31 48 E N E > S- M 0 34C 54 3,-1.2 3,-1.0 70,-0.1 -1,-0.4 -0.930 89.5 -76.5-166.0 173.5 -2.6 54.8 21.9 32 49 E S T 3 S+ 0 0 35 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.656 128.8 28.6 -56.8 -18.1 -4.8 54.7 18.8 33 50 E Q T 3 S+ 0 0 80 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.420 110.7 71.3-122.6 -0.1 -6.0 58.3 19.2 34 51 E W E < -MN 31 89C 7 -3,-1.0 -4,-2.5 55,-0.2 -3,-1.2 -0.967 47.0-174.0-133.2 140.0 -3.1 60.1 20.9 35 52 E V E -MN 29 88C 0 53,-2.6 53,-2.9 -2,-0.4 2,-0.5 -0.960 16.5-143.5-125.7 138.6 0.4 61.3 20.1 36 53 E V E +MN 28 87C 0 -8,-3.1 -8,-2.7 -2,-0.4 2,-0.2 -0.883 36.1 145.2-102.3 131.8 3.0 62.8 22.4 37 54 E S E - N 0 86C 0 49,-2.7 49,-2.2 -2,-0.5 2,-0.3 -0.731 48.5 -68.5-144.9-166.9 5.2 65.6 20.9 38 55 E A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.3 -0.701 32.0-127.6 -95.9 150.9 6.9 68.8 22.0 39 56 E A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.858 110.1 58.6 -62.6 -36.4 5.1 72.0 22.9 40 57 E H G 3 S+ 0 0 10 1,-0.3 -1,-0.3 41,-0.1 200,-0.1 0.553 92.8 70.5 -72.9 -4.5 7.2 74.1 20.5 41 58 E b G < + 0 0 0 -3,-1.4 2,-0.3 2,-0.1 -1,-0.3 0.336 67.7 125.8 -89.4 3.1 5.9 71.8 17.8 42 59 E Y < + 0 0 137 -3,-1.7 2,-0.3 219,-0.1 -3,-0.0 -0.521 34.3 151.7 -64.4 124.9 2.4 73.4 18.1 43 60 E K > - 0 0 47 -2,-0.3 3,-0.5 0, 0.0 2,-0.2 -0.938 46.1 -90.3-149.6 164.5 1.5 74.6 14.7 44 61 E S T 3 S+ 0 0 91 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.530 100.0 11.0 -82.1 149.8 -1.7 75.2 12.6 45 62 E G T 3 S- 0 0 70 -2,-0.2 -1,-0.2 1,-0.2 2,-0.2 0.850 80.3-170.7 54.6 46.8 -3.3 72.5 10.5 46 63 E I < - 0 0 8 -3,-0.5 21,-2.6 -26,-0.1 2,-0.5 -0.450 10.0-168.1 -72.7 135.0 -1.2 69.5 11.8 47 64 E Q E -LO 19 66C 48 -28,-2.1 -28,-2.8 19,-0.2 2,-0.5 -0.995 15.2-141.3-121.0 123.4 -1.6 66.2 9.9 48 65 E V E -LO 18 65C 0 17,-3.1 17,-2.8 -2,-0.5 2,-0.6 -0.765 11.1-155.8 -88.6 127.5 -0.1 63.2 11.7 49 66 E R E -LO 17 64C 50 -32,-3.1 -32,-2.0 -2,-0.5 3,-0.3 -0.915 15.1-177.3-109.7 112.3 1.7 60.7 9.3 50 67 E L E + O 0 63C 1 13,-3.0 13,-2.0 -2,-0.6 -34,-0.1 -0.697 60.4 30.1-105.4 157.6 1.9 57.2 10.7 51 69 E G S S+ 0 0 6 -36,-0.4 10,-0.3 48,-0.3 2,-0.2 0.693 85.9 153.9 68.9 21.9 3.5 54.1 9.2 52 70 E E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.505 21.9 148.1 -87.3 145.7 6.1 56.2 7.4 53 71 E D S S+ 0 0 13 1,-0.3 2,-0.9 4,-0.3 -1,-0.2 0.290 80.1 36.0-130.4 -77.4 9.7 55.4 6.3 54 72 E N S > S- 0 0 27 80,-0.2 3,-0.9 1,-0.2 -1,-0.3 -0.722 72.8-165.9 -81.4 107.8 10.4 57.4 3.2 55 73 E I T 3 S+ 0 0 25 78,-2.5 -1,-0.2 -2,-0.9 79,-0.1 0.566 83.3 54.3 -72.2 -9.7 8.6 60.7 4.0 56 74 E N T 3 S+ 0 0 111 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.508 107.2 52.9-101.3 -5.8 8.9 61.9 0.4 57 75 E V S < S- 0 0 80 -3,-0.9 2,-0.7 76,-0.2 -4,-0.3 -0.985 79.8-120.3-135.8 140.7 7.3 58.8 -1.2 58 76 E V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.678 33.6 171.6 -77.6 113.9 4.0 56.9 -0.8 59 77 E E - 0 0 96 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.500 50.3-105.4-102.9 -7.3 5.1 53.3 0.1 60 78 E G S S+ 0 0 61 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.153 102.2 79.1 108.8 -21.1 1.8 51.8 1.0 61 79 E N + 0 0 65 -10,-0.3 2,-0.1 2,-0.0 38,-0.0 0.297 67.1 121.3-104.9 12.5 1.8 51.5 4.8 62 80 E E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.378 40.9-167.9 -80.6 152.4 0.9 55.1 5.5 63 81 E Q E -O 50 0C 38 -13,-2.0 -13,-3.0 -2,-0.1 2,-0.6 -0.985 7.3-162.4-136.9 116.8 -2.0 56.5 7.5 64 82 E F E +O 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.944 17.9 170.1-105.4 114.3 -2.5 60.3 7.2 65 83 E I E -O 48 0C 12 -17,-2.8 -17,-3.1 -2,-0.6 -2,-0.1 -0.987 27.9-128.5-131.2 127.5 -4.7 61.6 10.0 66 84 E S E -O 47 0C 57 -2,-0.4 25,-3.0 -19,-0.3 2,-0.3 -0.321 29.1-107.2 -70.9 151.5 -5.4 65.2 10.9 67 85 E A E -P 90 0C 25 -21,-2.6 23,-0.2 23,-0.2 3,-0.1 -0.637 28.2-174.2 -77.7 131.2 -5.0 66.5 14.5 68 86 E S E S+ 0 0 55 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.618 75.4 15.9 -97.5 -19.7 -8.4 67.1 16.1 69 87 E K E -P 89 0C 78 20,-1.1 20,-2.3 2,-0.0 2,-0.4 -0.984 57.0-167.4-153.2 143.4 -6.8 68.6 19.2 70 88 E S E -P 88 0C 35 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.846 13.5-171.8-137.1 96.2 -3.4 69.9 20.1 71 89 E I E -P 87 0C 39 16,-3.0 16,-2.6 -2,-0.4 2,-0.2 -0.814 5.2-161.6 -98.6 105.4 -3.0 70.4 23.9 72 90 E V E -P 86 0C 43 -2,-0.8 14,-0.2 14,-0.2 12,-0.1 -0.587 40.2 -90.1 -81.2 142.3 0.2 72.2 24.9 73 91 E H > - 0 0 22 12,-2.4 3,-2.1 10,-0.3 -1,-0.1 -0.298 34.7-128.7 -53.6 131.2 1.2 71.8 28.6 74 92 E P T 3 S+ 0 0 102 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.692 107.3 48.0 -57.3 -18.7 -0.4 74.7 30.5 75 93 E S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.192 77.2 139.3-108.3 15.0 2.9 75.6 32.1 76 94 E Y < - 0 0 52 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.390 37.6-158.0 -61.9 132.5 5.0 75.5 28.9 77 95 E N > - 0 0 66 5,-2.0 4,-2.3 1,-0.1 5,-0.3 -0.964 8.7-160.9-117.3 112.4 7.5 78.4 28.9 78 96 E S T 4 S+ 0 0 65 -2,-0.6 185,-0.6 1,-0.2 -1,-0.1 0.522 90.1 49.3 -70.5 -6.7 8.7 79.4 25.5 79 97 E N T 4 S+ 0 0 119 183,-0.1 -1,-0.2 3,-0.1 183,-0.0 0.843 124.1 24.8 -96.9 -47.2 11.7 81.2 26.9 80 98 E T T 4 S- 0 0 70 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.643 96.5-133.6 -90.3 -19.2 13.1 78.6 29.3 81 99 E L >< + 0 0 7 -4,-2.3 3,-0.6 1,-0.3 -3,-0.2 0.590 48.3 158.7 73.1 15.4 11.6 75.7 27.3 82 100 E N T 3 + 0 0 35 -5,-0.3 -5,-2.0 1,-0.2 -1,-0.3 -0.439 62.0 19.3 -70.4 141.2 10.3 74.2 30.6 83 101 E N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.907 76.8 178.2 63.9 47.0 7.4 71.8 30.3 84 102 E D < + 0 0 1 -3,-0.6 2,-0.3 75,-0.2 -1,-0.2 -0.480 34.3 115.4 -81.7 71.2 8.1 71.2 26.6 85 103 E I - 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