==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-MAR-03 1O2M . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,K.ELROD,E.VERNER,R.L.MACKMAN,C.LUONG,W.SHRADER, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9175.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 62.3 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 . 71 31.8 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 . 4 1.8 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 . 17 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 7.6 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 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 . 4 2 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 3 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 126.6 52.9 -3.6 25.3 2 17 A V B +A 171 0A 10 169,-2.6 169,-1.8 1,-0.2 123,-0.1 -0.861 360.0 6.9-104.6 137.6 52.9 -7.3 24.3 3 18 A G S S+ 0 0 49 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.718 102.6 121.0 64.8 25.6 55.1 -8.4 21.3 4 19 A G - 0 0 33 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.248 56.1-119.0-103.5-166.5 56.7 -5.0 21.0 5 20 A Y E -B 137 0B 89 132,-2.4 132,-2.9 -2,-0.1 2,-0.4 -0.890 34.1 -83.6-134.0 165.5 60.4 -3.9 21.2 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.528 34.5-148.1 -71.5 121.5 62.4 -1.5 23.4 7 22 A a - 0 0 17 128,-1.9 -1,-0.2 -2,-0.4 129,-0.1 0.889 35.8-116.4 -57.3 -42.4 62.0 2.0 22.0 8 23 A G > - 0 0 29 127,-0.5 3,-1.6 4,-0.0 4,-0.2 0.090 50.4 -54.8 108.9 137.9 65.5 3.2 23.0 9 24 A A T 3 S- 0 0 55 1,-0.2 44,-0.1 2,-0.1 43,-0.0 -0.196 117.4 -11.1 -54.4 130.3 65.9 6.0 25.5 10 25 A N T 3 S+ 0 0 38 42,-0.4 -1,-0.2 2,-0.1 43,-0.1 0.600 88.7 126.2 54.7 26.4 64.1 9.2 24.8 11 26 A T S < S+ 0 0 85 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.489 76.5 50.4 -85.7 -1.7 63.1 8.2 21.2 12 27 A V S > S+ 0 0 8 -4,-0.2 3,-1.6 87,-0.1 -1,-0.3 -0.712 73.1 173.5-131.8 73.3 59.4 9.0 22.0 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.561 71.4 57.6 -67.4 -9.0 59.9 12.4 23.6 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.2 0.517 80.6 108.6 -99.1 -7.9 56.2 13.1 24.0 15 30 A Q E < -J 28 0C 7 -3,-1.6 37,-0.4 13,-0.2 36,-0.4 -0.497 47.1-175.5 -71.7 132.7 55.5 10.0 26.2 16 31 A V E -J 27 0C 0 11,-2.2 11,-1.1 -2,-0.2 2,-0.4 -0.857 20.6-137.6-124.4 163.2 54.8 10.7 29.9 17 32 A S E -JK 26 49C 0 32,-1.9 32,-2.7 -2,-0.3 2,-0.6 -0.957 15.8-141.3-115.6 137.6 54.2 8.3 32.9 18 33 A L E -JK 25 48C 0 7,-2.8 6,-2.2 -2,-0.4 7,-1.0 -0.910 29.4-167.3-102.4 128.0 51.3 9.3 35.3 19 34 A N E +JK 23 47C 16 28,-3.0 28,-2.1 -2,-0.6 4,-0.2 -0.974 36.1 165.0-125.7 131.8 52.6 8.4 38.7 20 37 A S S S- 0 0 37 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.345 96.7 -49.7-133.4 44.4 51.0 8.2 42.2 21 38 A G S S+ 0 0 71 1,-0.2 2,-0.3 26,-0.1 -2,-0.1 0.426 138.4 33.3 101.1 -1.0 53.9 6.3 43.8 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.0 0, 0.0 2,-0.4 -0.896 101.8 -86.6-169.4 165.2 54.0 3.7 40.9 23 40 A H E +J 19 0C 31 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.763 50.8 159.7 -84.4 127.3 53.3 4.0 37.2 24 41 A F E + 0 0 33 -6,-2.2 2,-0.3 -2,-0.4 151,-0.3 0.628 59.9 3.5-124.1 -26.0 49.5 3.6 36.6 25 42 A b E -J 18 0C 8 -7,-1.0 -7,-2.8 151,-0.1 -1,-0.4 -0.949 62.5-125.8-152.4 169.8 48.9 5.2 33.1 26 43 A G E +J 17 0C 2 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.482 25.0 179.4-109.4 179.8 50.6 6.8 30.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.2 -2,-0.2 2,-0.4 -0.944 23.1-116.5-168.2 176.6 49.9 10.1 28.5 28 45 A S E -JL 15 36C 2 8,-2.1 8,-2.3 -2,-0.3 2,-0.5 -0.995 18.9-131.9-132.2 135.0 51.1 12.5 25.7 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.2 -2,-0.4 6,-0.2 -0.724 26.7 173.4 -84.6 129.1 52.6 15.9 26.0 30 47 A I E - 0 0 20 4,-2.1 2,-0.3 -2,-0.5 5,-0.2 0.547 69.1 -6.9-113.8 -11.3 50.9 18.3 23.5 31 48 A N E > S- L 0 34C 48 3,-1.0 3,-0.6 70,-0.1 -1,-0.3 -0.897 93.3 -78.9-164.1 178.9 52.4 21.7 24.6 32 49 A S T 3 S+ 0 0 46 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.635 126.1 31.1 -71.8 -8.0 54.7 22.6 27.5 33 50 A Q T 3 S+ 0 0 60 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.398 109.1 66.5-126.2 4.4 51.9 22.7 30.1 34 51 A W E < -LM 31 89C 11 -3,-0.6 -4,-2.1 55,-0.2 -3,-1.0 -0.984 48.7-171.5-134.5 146.1 49.3 20.2 29.0 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.8 -2,-0.4 2,-0.4 -0.917 14.3-145.4-125.5 149.0 49.1 16.4 28.7 36 53 A V E +LM 28 87C 0 -8,-2.3 -8,-2.1 -2,-0.3 2,-0.2 -0.960 33.1 147.6-117.9 135.5 46.3 14.3 27.1 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.4 2,-0.3 -0.711 50.0 -68.4-145.7-166.5 45.5 10.9 28.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.9 47,-0.3 47,-0.3 -0.749 33.7-126.3 -99.4 146.1 42.4 8.8 29.1 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.854 107.7 60.0 -57.4 -35.9 39.5 9.7 31.4 40 57 A H G 3 S+ 0 0 68 1,-0.3 -1,-0.3 41,-0.1 44,-0.0 0.528 93.4 64.7 -76.8 4.1 39.6 6.4 33.2 41 58 A b G < S+ 0 0 5 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.358 78.1 127.8 -99.1 0.6 43.1 7.1 34.3 42 59 A Y < + 0 0 122 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.0 -0.305 22.0 132.9 -62.5 142.9 41.8 10.0 36.4 43 60 A K - 0 0 55 3,-0.0 3,-0.2 0, 0.0 2,-0.2 -0.936 52.2-100.7-171.7 169.7 42.7 10.1 40.1 44 61 A S S S+ 0 0 96 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.613 96.1 45.6-101.2 167.2 44.0 12.8 42.4 45 62 A G S S+ 0 0 68 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.949 74.9 167.0 70.4 47.8 47.6 13.2 43.5 46 63 A I - 0 0 10 -3,-0.2 21,-2.0 21,-0.1 2,-0.5 -0.801 21.8-166.1-100.5 137.3 49.1 12.7 40.0 47 64 A Q E -KN 19 66C 54 -28,-2.1 -28,-3.0 -2,-0.4 2,-0.5 -0.980 15.4-143.3-118.3 131.0 52.7 13.4 39.3 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.5 -2,-0.5 2,-0.6 -0.830 11.1-157.5 -96.9 126.8 53.5 13.6 35.6 49 65AA R E -KN 17 64C 49 -32,-2.7 -32,-1.9 -2,-0.5 3,-0.3 -0.922 12.8-176.7-114.2 111.8 57.0 12.2 34.8 50 66 A L E + N 0 63C 2 13,-2.7 13,-1.6 -2,-0.6 -34,-0.1 -0.567 60.8 32.1 -99.3 160.8 58.5 13.5 31.5 51 69 A G S S+ 0 0 6 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.754 84.4 151.3 62.1 27.6 61.9 12.4 29.9 52 70 A E + 0 0 12 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.552 23.4 150.4 -91.8 154.8 61.7 8.9 31.2 53 71 A D S S+ 0 0 16 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.192 82.3 34.1-140.2 -80.5 63.0 5.6 29.8 54 72 A N S > S- 0 0 22 80,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.726 73.5-163.5 -78.6 114.6 63.7 3.3 32.9 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.565 85.8 53.9 -78.5 -4.9 60.8 4.4 35.3 56 74 A N T 3 S+ 0 0 115 77,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.454 106.5 54.0-103.4 -3.4 62.6 2.8 38.3 57 75 A V S < S- 0 0 73 -3,-0.9 2,-0.8 76,-0.2 -4,-0.3 -0.997 76.0-132.4-130.1 136.0 66.0 4.6 37.9 58 76 A V + 0 0 112 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.808 37.9 164.2 -87.3 113.1 66.7 8.4 37.7 59 77 A E - 0 0 107 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.475 55.2 -89.1-107.6 -10.4 69.0 8.3 34.6 60 78 A G S S+ 0 0 33 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.179 103.0 67.8 110.9 154.1 68.9 12.0 33.8 61 79 A N + 0 0 68 1,-0.3 -9,-0.1 -2,-0.1 2,-0.1 0.139 69.1 133.2 87.9 -12.4 66.5 14.0 31.6 62 80 A E - 0 0 31 -11,-0.0 2,-0.4 -13,-0.0 -1,-0.3 -0.370 35.8-171.1 -69.6 146.3 63.5 13.4 33.9 63 81 A Q E -N 50 0C 36 -13,-1.6 -13,-2.7 -3,-0.1 2,-0.5 -0.984 6.3-161.7-136.7 126.3 61.3 16.2 34.9 64 82 A F E +N 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.980 18.2 170.2-114.7 116.3 58.7 15.4 37.6 65 83 A I E -N 48 0C 20 -17,-2.5 -17,-3.3 -2,-0.5 2,-0.2 -0.978 30.0-123.9-130.7 143.1 55.9 17.9 37.7 66 84 A S E -N 47 0C 48 -2,-0.4 25,-2.7 -19,-0.2 26,-0.3 -0.522 29.1-112.2 -83.1 150.9 52.6 17.8 39.6 67 85 A A E -O 90 0C 21 -21,-2.0 23,-0.3 23,-0.2 3,-0.1 -0.665 20.5-161.9 -79.0 139.5 49.3 18.1 37.8 68 86 A S E S- 0 0 78 21,-3.1 2,-0.3 1,-0.4 -1,-0.2 0.839 75.4 -11.4 -89.8 -41.2 47.6 21.4 38.7 69 87 A K E -O 89 0C 87 20,-1.1 20,-2.9 2,-0.0 -1,-0.4 -0.977 57.9-146.0-155.0 152.0 44.1 20.1 37.4 70 88 A S E -O 88 0C 30 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.956 13.2-158.1-119.0 138.8 42.8 17.2 35.4 71 89 A I E -O 87 0C 32 16,-3.1 16,-1.9 -2,-0.4 2,-0.2 -0.929 4.9-161.7-123.2 101.9 39.8 17.8 33.2 72 90 A V E -O 86 0C 46 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.612 40.3 -93.3 -79.6 144.7 37.9 14.6 32.3 73 91 A H > - 0 0 23 12,-2.0 3,-2.0 10,-0.3 -1,-0.1 -0.366 33.9-129.2 -58.3 131.5 35.6 15.1 29.3 74 92 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.812 107.1 48.1 -55.5 -32.3 32.1 16.1 30.6 75 93 A S T 3 S+ 0 0 77 2,-0.1 2,-0.2 8,-0.1 -2,-0.1 0.138 77.9 138.8 -97.1 19.2 30.4 13.4 28.6 76 94 A Y < - 0 0 56 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.480 39.4-157.0 -64.1 133.7 32.7 10.6 29.6 77 95 A N B >> -P 82 0D 65 5,-2.0 4,-2.9 -2,-0.2 5,-0.6 -0.937 7.8-161.6-115.6 105.4 30.7 7.4 30.3 78 96 A S T 45S+ 0 0 82 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.700 88.3 54.7 -63.5 -15.2 32.5 5.0 32.5 79 97 A N T 45S+ 0 0 146 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.859 123.9 21.4 -87.6 -33.9 30.3 2.1 31.4 80 98 A T T 45S- 0 0 66 -3,-0.4 -2,-0.2 2,-0.1 3,-0.1 0.683 94.8-133.0-101.9 -20.6 30.9 2.4 27.7 81 99 A L T ><5 + 0 0 32 -4,-2.9 3,-1.0 1,-0.3 2,-0.2 0.630 49.2 158.7 72.4 24.8 34.2 4.3 27.9 82 100 A N B 3 < +P 77 0D 34 -5,-0.6 -5,-2.0 1,-0.3 -1,-0.3 -0.588 65.1 18.4 -75.6 142.9 32.8 6.6 25.3 83 101 A N T 3 S+ 0 0 21 -2,-0.2 2,-2.2 -7,-0.2 -10,-0.3 0.841 80.3 173.4 63.7 40.5 34.6 10.0 25.3 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 -1,-0.2 -0.464 31.1 115.7 -76.9 75.3 37.5 8.5 27.2 85 103 A I - 0 0 0 -2,-2.2 -12,-2.0 -47,-0.3 2,-0.3 -0.994 36.9-179.2-144.3 147.0 39.9 11.5 27.1 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.7 -2,-0.3 2,-0.4 -0.979 16.1-147.1-145.0 148.3 41.3 13.8 29.9 87 105 A L E -MO 36 71C 0 -16,-1.9 -16,-3.1 -2,-0.3 2,-0.4 -0.919 12.2-159.0-115.7 142.6 43.5 16.8 29.7 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.4 -2,-0.4 2,-0.4 -0.998 5.8-150.3-125.2 129.3 46.0 17.4 32.6 89 107 A K E -MO 34 69C 46 -20,-2.9 -21,-3.1 -2,-0.4 -20,-1.1 -0.816 19.5-130.4 -97.6 137.8 47.4 20.9 33.2 90 108 A L E - O 0 67C 1 -57,-2.7 -23,-0.2 -2,-0.4 3,-0.1 -0.630 10.3-128.3 -89.8 148.9 50.9 20.9 34.7 91 109 A K S S+ 0 0 128 -25,-2.7 2,-0.3 -2,-0.2 -1,-0.1 0.870 97.4 13.1 -60.5 -42.1 51.7 23.1 37.8 92 110 A S S S- 0 0 72 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.950 95.1 -96.7-133.1 156.9 54.7 24.5 35.9 93 111 A A - 0 0 54 -2,-0.3 -60,-0.2 1,-0.1 2,-0.2 -0.418 39.1-117.2 -74.1 151.4 55.6 24.3 32.2 94 112 A A - 0 0 8 -62,-2.9 2,-0.7 -63,-0.1 -1,-0.1 -0.525 22.5-117.2 -83.4 153.7 58.1 21.6 31.1 95 113 A S - 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