==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-JUL-05 2AGE . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR E.S.RADISKY,J.M.LEE,C.J.LU,D.E.KOSHLAND JR. . 227 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9164.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 61.2 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 . 72 31.7 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 . 3 1.3 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 . 14 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.6 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 . 3 3 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 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 X I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.4 11.9 58.6 7.6 2 17 X V B +A 171 0A 11 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.886 360.0 8.9-103.4 130.6 8.2 58.7 6.5 3 18 X G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.635 101.9 117.7 77.0 17.6 7.2 56.6 3.5 4 19 X G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.041 56.5-114.2 -97.1-156.7 10.5 54.8 3.2 5 20 X Y E -B 137 0B 105 132,-2.3 132,-2.6 -3,-0.1 2,-0.4 -0.947 34.6 -84.7-142.0 157.5 11.6 51.2 3.5 6 21 X T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.561 37.2-152.3 -64.4 116.8 13.8 49.0 5.7 7 22 X a - 0 0 18 128,-1.9 -1,-0.2 -2,-0.4 129,-0.1 0.881 35.8-115.1 -57.2 -48.4 17.4 49.5 4.3 8 23 X G > - 0 0 27 127,-0.5 3,-1.9 -3,-0.0 4,-0.3 0.003 48.2 -54.3 105.1 141.5 18.6 46.0 5.3 9 24 X A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.223 118.8 -11.5 -57.6 125.2 21.4 45.5 7.9 10 25 X N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.590 90.5 127.2 61.7 21.8 24.6 47.4 7.2 11 26 X T S < S+ 0 0 82 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.595 76.6 47.3 -81.7 -8.9 23.5 48.4 3.6 12 27 X V S > S+ 0 0 7 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.741 75.1 174.1-124.7 74.2 24.3 52.0 4.5 13 28 X P T 3 S+ 0 0 32 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.612 71.2 57.3 -73.8 -10.0 27.7 51.5 6.1 14 29 X Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.476 81.3 109.2 -89.8 -8.2 28.5 55.2 6.5 15 30 X Q E < -K 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.599 48.8-173.1 -73.9 128.5 25.3 55.9 8.6 16 31 X V E -K 27 0C 1 11,-2.5 11,-1.2 -2,-0.4 2,-0.5 -0.842 19.4-138.9-117.4 156.3 26.0 56.6 12.2 17 32 X S E -KL 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.963 14.2-144.3-106.9 128.7 23.7 57.0 15.2 18 33 X L E -KL 25 48C 0 7,-2.8 6,-2.6 -2,-0.5 7,-1.1 -0.865 26.2-166.7 -91.9 126.3 24.6 59.8 17.7 19 34 X N E +KL 23 47C 16 28,-2.9 28,-2.4 -2,-0.5 4,-0.2 -0.948 33.5 168.1-127.3 133.4 23.6 58.5 21.2 20 37 X S S S- 0 0 34 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.367 96.3 -50.4-130.1 51.1 23.3 60.2 24.6 21 38 X G S S+ 0 0 74 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.491 139.7 35.1 83.8 5.6 21.6 57.3 26.3 22 39 X Y S S- 0 0 130 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.898 103.3 -83.9-175.0 155.4 19.2 57.2 23.4 23 40 X H E +K 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.633 50.6 161.3 -68.8 123.4 19.4 57.9 19.6 24 41 X F E - 0 0 28 -6,-2.6 2,-0.3 -2,-0.4 151,-0.3 0.588 57.1 -8.1-120.2 -19.2 19.1 61.6 19.0 25 42 X b E -K 18 0C 7 -7,-1.1 -7,-2.8 151,-0.1 -1,-0.4 -0.971 61.5-114.9-163.0 169.9 20.4 62.3 15.6 26 43 X G E +K 17 0C 1 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.480 25.9 179.3-103.3 177.7 22.2 60.8 12.6 27 44 X G E -K 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.2 2,-0.4 -0.958 23.6-117.2-166.8 174.3 25.6 61.4 11.0 28 45 X S E -KM 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.991 20.1-131.0-129.4 128.4 27.9 60.2 8.2 29 46 X L E + M 0 35C 0 -15,-2.5 74,-2.3 -2,-0.4 6,-0.2 -0.643 26.9 173.5 -78.4 121.1 31.3 58.7 8.5 30 47 X I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.594 68.0 -10.8-108.1 -16.6 33.7 60.5 6.2 31 48 X N E > S- M 0 34C 52 3,-1.2 3,-0.7 70,-0.1 -1,-0.3 -0.930 90.2 -76.8-162.3-177.1 37.0 58.8 7.3 32 49 X S T 3 S+ 0 0 43 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.701 128.0 30.1 -66.5 -14.8 38.0 56.6 10.1 33 50 X Q T 3 S+ 0 0 58 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.448 109.9 66.9-119.5 -0.2 38.1 59.4 12.6 34 51 X W E < -MN 31 89C 9 -3,-0.7 -4,-2.5 55,-0.2 -3,-1.2 -0.976 48.4-170.1-138.8 138.6 35.5 62.0 11.5 35 52 X V E -MN 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.5 -0.954 15.0-143.7-121.1 140.5 31.8 62.2 11.2 36 53 X V E +MN 28 87C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.907 35.6 146.0-101.5 131.1 29.7 64.9 9.6 37 54 X S E - N 0 86C 0 49,-2.7 49,-2.2 -2,-0.5 2,-0.4 -0.708 49.8 -68.7-142.4-166.9 26.3 65.8 11.2 38 55 X A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.769 29.9-133.6 -93.7 140.6 24.1 68.9 11.8 39 56 X A G > S+ 0 0 3 -2,-0.4 3,-2.1 1,-0.3 -1,-0.1 0.836 106.1 64.6 -56.2 -36.2 25.1 71.8 14.0 40 57 X H G 3 S+ 0 0 45 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.675 93.9 63.1 -67.5 -12.2 21.7 71.8 15.6 41 58 X b G < S+ 0 0 5 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.491 76.0 127.4 -83.0 -8.2 22.5 68.3 16.9 42 59 X Y < + 0 0 124 -3,-2.1 2,-0.3 -4,-0.2 -3,-0.0 -0.242 24.9 131.8 -57.9 138.0 25.4 69.6 19.1 43 60 X K - 0 0 58 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.942 54.9 -89.5-164.4 170.1 25.4 68.6 22.8 44 61 X S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.374 99.1 39.6 -72.5 161.9 27.7 67.3 25.4 45 62 X G S S+ 0 0 67 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.842 72.0 171.4 72.9 34.7 28.1 63.5 26.0 46 63 X I - 0 0 10 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.679 14.7-171.9 -85.8 127.2 27.9 62.2 22.4 47 64 X Q E -LO 19 66C 52 -28,-2.4 -28,-2.9 -2,-0.5 2,-0.5 -0.970 17.7-141.5-109.9 127.7 28.7 58.6 21.8 48 65 X V E -LO 18 65C 0 17,-2.9 17,-2.6 -2,-0.5 2,-0.6 -0.791 11.9-159.0 -89.9 129.5 29.0 57.7 18.1 49 66 X R E -LO 17 64C 48 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.932 12.5-176.9-116.6 111.8 27.5 54.3 17.2 50 67 X L E + O 0 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.698 61.3 30.3-102.7 155.9 28.8 52.7 13.9 51 69 X G S S+ 0 0 4 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.646 84.2 155.8 72.0 17.0 27.7 49.5 12.3 52 70 X E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.471 21.8 150.1 -82.4 145.9 24.1 49.8 13.6 53 71 X D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.367 80.5 32.6-122.7 -78.9 21.0 48.3 12.3 54 72 X N S > S- 0 0 23 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.703 72.3-163.2 -76.2 111.6 18.6 47.6 15.2 55 73 X I T 3 S+ 0 0 25 78,-2.4 -1,-0.2 -2,-0.8 79,-0.1 0.579 85.3 52.8 -74.6 -7.5 19.6 50.5 17.6 56 74 X N T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.416 105.4 56.4-105.7 -2.4 17.9 48.7 20.5 57 75 X V S < S- 0 0 75 -3,-1.0 2,-0.9 76,-0.2 -4,-0.3 -0.997 77.8-126.5-134.0 137.0 19.7 45.3 20.3 58 76 X V + 0 0 118 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.751 41.6 161.7 -79.8 106.3 23.3 44.4 20.3 59 77 X E - 0 0 102 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.573 52.2 -91.4-104.8 -15.7 23.5 42.3 17.1 60 78 X G S S+ 0 0 31 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.234 100.8 63.0 105.5 152.2 27.2 42.2 16.2 61 79 X N S S+ 0 0 77 1,-0.3 2,-0.2 -2,-0.1 -3,-0.0 0.356 70.5 132.4 77.7 -1.6 29.2 44.6 14.1 62 80 X E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.512 36.1-168.1 -74.8 146.2 28.6 47.7 16.3 63 81 X Q E -O 50 0C 37 -13,-2.1 -13,-3.0 -2,-0.2 2,-0.5 -0.987 3.8-163.3-129.4 124.5 31.4 50.0 17.3 64 82 X F E +O 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.950 17.1 170.5-106.6 121.5 30.6 52.5 20.0 65 83 X I E -O 48 0C 13 -17,-2.6 -17,-2.9 -2,-0.5 2,-0.1 -0.997 30.1-122.1-136.5 129.4 33.2 55.4 20.2 66 84 X S E -O 47 0C 59 -2,-0.4 25,-2.8 -19,-0.2 2,-0.3 -0.351 28.8-112.1 -66.3 145.2 33.0 58.6 22.2 67 85 X A E -P 90 0C 25 -21,-2.5 23,-0.2 23,-0.2 3,-0.1 -0.610 29.6-176.8 -69.1 131.3 33.2 61.9 20.5 68 86 X S E S+ 0 0 65 21,-3.2 2,-0.3 1,-0.4 22,-0.2 0.650 73.3 22.3-100.1 -25.4 36.5 63.7 21.4 69 87 X K E -P 89 0C 81 20,-1.3 20,-2.3 2,-0.0 2,-0.4 -0.986 59.0-171.2-137.6 140.6 35.8 66.9 19.5 70 88 X S E -P 88 0C 40 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.943 13.7-172.1-132.2 108.3 32.4 68.3 18.3 71 89 X I E -P 87 0C 37 16,-3.5 16,-2.4 -2,-0.4 2,-0.2 -0.870 5.4-163.9-114.9 100.0 33.0 71.3 16.1 72 90 X V E -P 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.574 40.5 -94.2 -75.4 144.5 29.9 73.4 15.0 73 91 X H > - 0 0 25 12,-2.3 3,-2.1 10,-0.3 -1,-0.1 -0.331 33.1-129.4 -56.5 133.7 30.4 75.7 12.1 74 92 X P T 3 S+ 0 0 111 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.755 106.8 49.0 -61.1 -23.7 31.4 79.1 13.5 75 93 X S T 3 S+ 0 0 77 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.240 77.5 137.2-101.2 14.0 28.7 80.8 11.5 76 94 X Y < - 0 0 55 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.392 40.2-156.2 -57.6 130.9 25.9 78.4 12.4 77 95 X N > - 0 0 68 5,-2.0 4,-2.2 -2,-0.1 5,-0.3 -0.959 7.0-160.3-115.8 113.0 22.7 80.4 13.1 78 96 X S T 4 S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.600 89.1 52.5 -72.0 -13.3 20.3 78.6 15.3 79 97 X N T 4 S+ 0 0 149 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.858 124.6 22.2 -86.6 -39.5 17.3 80.7 14.2 80 98 X T T 4 S- 0 0 71 2,-0.1 -2,-0.2 -3,-0.1 77,-0.1 0.560 95.1-131.6 -99.3 -17.0 17.6 80.3 10.5 81 99 X L >< + 0 0 15 -4,-2.2 3,-0.8 1,-0.3 -3,-0.1 0.517 48.9 159.0 67.0 14.5 19.6 77.1 10.5 82 100 X N T 3 + 0 0 38 -5,-0.3 -5,-2.0 1,-0.3 -1,-0.3 -0.381 66.0 18.9 -61.5 142.6 22.1 78.6 8.0 83 101 X N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.883 79.4 176.6 59.5 47.0 25.4 76.7 8.1 84 102 X D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.484 33.5 114.6 -84.4 76.1 23.8 73.7 9.8 85 103 X I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.997 36.7 179.4-147.8 143.2 26.9 71.5 9.9 86 104 X M E -NP 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.992 17.1-143.2-143.2 145.0 29.1 70.0 12.6 87 105 X L E -NP 36 71C 0 -16,-2.4 -16,-3.5 -2,-0.3 2,-0.5 -0.941 12.1-162.1-108.4 136.5 32.2 67.8 12.6 88 106 X I E -NP 35 70C 0 -53,-2.8 -53,-2.6 -2,-0.4 2,-0.4 -0.964 5.3-153.6-118.1 124.2 32.7 65.1 15.2 89 107 X K E -NP 34 69C 40 -20,-2.3 -21,-3.2 -2,-0.5 -20,-1.3 -0.846 19.6-129.5 -94.0 133.6 36.2 63.6 15.8 90 108 X L E - 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