==== 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 2AGI . 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. . 226 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 59.3 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 31.4 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 . 13 5.8 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 . 14 6.2 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 . 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 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 0.000 360.0 360.0 360.0 123.2 11.9 58.5 7.7 2 17 X V B +A 171 0A 11 169,-2.9 169,-2.1 1,-0.2 123,-0.1 -0.885 360.0 8.3-101.3 130.8 8.2 58.5 6.6 3 18 X G S S+ 0 0 44 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.652 102.0 118.7 77.4 15.7 7.2 56.4 3.6 4 19 X G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.027 56.1-115.6 -95.4-158.2 10.5 54.6 3.3 5 20 X Y E -B 137 0B 104 132,-2.3 132,-2.7 -3,-0.1 2,-0.4 -0.951 34.6 -85.2-141.6 157.6 11.6 51.0 3.6 6 21 X T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.562 37.1-151.6 -65.0 120.2 13.8 48.9 5.8 7 22 X a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.880 35.3-113.7 -60.4 -45.7 17.3 49.3 4.4 8 23 X G > - 0 0 26 127,-0.5 3,-2.0 -3,-0.0 4,-0.3 0.023 48.0 -55.8 106.9 141.9 18.6 45.9 5.5 9 24 X A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.213 118.5 -11.1 -59.6 126.4 21.3 45.4 8.0 10 25 X N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.610 90.7 126.8 65.0 17.3 24.5 47.3 7.3 11 26 X T S < S+ 0 0 83 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.574 76.8 47.4 -80.5 -9.8 23.5 48.2 3.7 12 27 X V S > S+ 0 0 7 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.743 74.9 174.0-125.0 74.1 24.2 51.9 4.6 13 28 X P T 3 S+ 0 0 32 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.604 71.4 57.3 -72.7 -12.8 27.6 51.3 6.2 14 29 X Y T 3 S+ 0 0 20 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.467 81.4 108.9 -87.7 -8.1 28.5 55.1 6.6 15 30 X Q E < -K 28 0C 4 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.622 48.6-174.7 -75.2 128.3 25.3 55.7 8.6 16 31 X V E -K 27 0C 1 11,-2.6 11,-1.2 -2,-0.4 2,-0.5 -0.820 19.7-138.5-117.1 156.9 26.0 56.4 12.3 17 32 X S E -KL 26 49C 0 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.962 14.0-143.4-107.9 129.9 23.6 56.9 15.3 18 33 X L E -KL 25 48C 0 7,-3.1 6,-2.5 -2,-0.5 7,-1.0 -0.861 26.4-166.9 -92.8 127.1 24.6 59.7 17.8 19 34 X N E +KL 23 47C 15 28,-2.8 28,-2.4 -2,-0.5 4,-0.2 -0.949 33.0 168.4-127.1 132.4 23.6 58.4 21.2 20 37 X S S S- 0 0 33 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.365 96.3 -50.0-128.6 51.5 23.3 60.1 24.6 21 38 X G S S+ 0 0 75 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.511 140.1 34.3 85.3 3.7 21.6 57.3 26.4 22 39 X Y S S- 0 0 132 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.875 102.5 -84.6-173.7 157.4 19.2 57.2 23.5 23 40 X H E +K 19 0C 31 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.588 50.3 159.6 -72.6 127.2 19.4 57.8 19.7 24 41 X F E - 0 0 29 -6,-2.5 2,-0.3 1,-0.4 151,-0.3 0.562 57.1 -2.5-124.4 -18.7 19.0 61.5 19.0 25 42 X b E -K 18 0C 6 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.4 -0.982 61.0-118.4-163.1 163.5 20.5 62.2 15.6 26 43 X G E +K 17 0C 2 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.423 25.7 178.4 -97.3 178.5 22.2 60.6 12.6 27 44 X G E -K 16 0C 0 -11,-1.2 -11,-2.6 -2,-0.2 2,-0.4 -0.954 23.8-117.0-167.9 174.2 25.5 61.2 11.0 28 45 X S E -KM 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.989 19.8-131.2-129.5 127.1 27.8 60.1 8.2 29 46 X L E + M 0 35C 0 -15,-2.5 74,-2.3 -2,-0.4 6,-0.2 -0.648 26.8 173.4 -76.0 121.1 31.3 58.5 8.6 30 47 X I E - 0 0 20 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.579 68.2 -10.1-108.4 -15.2 33.7 60.3 6.2 31 48 X N E > S- M 0 34C 52 3,-1.3 3,-0.7 70,-0.1 -1,-0.3 -0.927 90.1 -77.2-162.4-177.0 36.9 58.7 7.3 32 49 X S T 3 S+ 0 0 43 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.697 128.1 30.4 -66.1 -16.4 38.0 56.4 10.1 33 50 X Q T 3 S+ 0 0 57 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.439 110.0 66.9-119.6 0.1 38.1 59.3 12.6 34 51 X W E < -MN 31 89C 10 -3,-0.7 -4,-2.5 55,-0.2 -3,-1.3 -0.978 48.1-169.7-138.7 140.4 35.4 61.8 11.5 35 52 X V E -MN 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.5 -0.956 14.9-143.3-121.5 140.5 31.7 62.1 11.2 36 53 X V E +MN 28 87C 1 -8,-2.7 -8,-2.3 -2,-0.4 51,-0.2 -0.899 36.1 145.0-100.7 132.1 29.6 64.8 9.6 37 54 X S E - N 0 86C 0 49,-2.8 49,-2.2 -2,-0.5 2,-0.3 -0.691 49.7 -67.9-143.7-166.8 26.3 65.7 11.2 38 55 X A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.762 30.4-132.5 -93.8 141.6 24.1 68.8 11.8 39 56 X A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.842 107.4 62.6 -52.6 -39.2 25.1 71.7 14.0 40 57 X H G 3 S+ 0 0 36 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.602 93.1 65.1 -70.9 -10.1 21.7 71.6 15.6 41 58 X b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.437 75.5 126.6 -82.6 -6.4 22.6 68.1 16.9 42 59 X Y < + 0 0 124 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.300 25.3 131.9 -58.9 138.0 25.4 69.4 19.1 43 60 X K - 0 0 58 -2,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.938 55.0 -89.7-164.3 170.1 25.4 68.5 22.8 44 61 X S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.369 99.3 38.9 -71.9 161.6 27.7 67.1 25.4 45 62 X G S S+ 0 0 65 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.832 72.2 171.4 71.6 35.7 28.1 63.4 26.0 46 63 X I - 0 0 10 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.677 14.9-172.2 -85.5 129.1 27.9 62.1 22.5 47 64 X Q E -LO 19 66C 52 -28,-2.4 -28,-2.8 -2,-0.5 2,-0.5 -0.965 18.1-141.4-111.7 127.4 28.7 58.5 21.8 48 65 X V E -LO 18 65C 0 17,-2.9 17,-2.6 -2,-0.5 2,-0.6 -0.781 11.7-158.3 -89.8 129.9 28.9 57.6 18.1 49 66 X R E -LO 17 64C 49 -32,-2.9 -32,-2.3 -2,-0.5 3,-0.3 -0.933 13.2-177.2-115.7 113.5 27.4 54.2 17.3 50 67 X L E + O 0 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.681 61.3 30.5-105.1 154.5 28.7 52.6 14.0 51 69 X G S S+ 0 0 4 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.654 84.6 155.3 74.8 14.2 27.7 49.4 12.4 52 70 X E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.476 22.1 150.3 -81.7 145.4 24.1 49.6 13.7 53 71 X D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.361 80.9 32.4-122.9 -78.8 20.9 48.2 12.4 54 72 X N S > S- 0 0 22 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.689 72.5-163.4 -76.0 110.4 18.6 47.5 15.4 55 73 X I T 3 S+ 0 0 25 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.577 85.1 53.6 -74.9 -6.0 19.6 50.4 17.7 56 74 X N T 3 S+ 0 0 113 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.414 105.5 55.7-104.8 -2.2 17.9 48.7 20.7 57 75 X V S < S- 0 0 76 -3,-1.0 2,-0.9 76,-0.2 -4,-0.3 -0.996 77.9-126.7-135.0 136.9 19.7 45.3 20.4 58 76 X V + 0 0 116 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.750 41.3 162.2 -80.5 106.4 23.4 44.3 20.4 59 77 X E - 0 0 102 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.576 52.3 -91.6-103.9 -14.1 23.4 42.2 17.2 60 78 X G S S+ 0 0 30 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.216 101.0 63.9 103.5 151.8 27.1 42.2 16.3 61 79 X N S S+ 0 0 75 1,-0.3 2,-0.2 -2,-0.1 -9,-0.0 0.323 70.5 133.1 80.1 -3.2 29.1 44.5 14.1 62 80 X E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.493 36.1-168.0 -75.0 147.8 28.6 47.6 16.3 63 81 X Q E -O 50 0C 36 -13,-2.1 -13,-3.0 -2,-0.2 2,-0.5 -0.989 3.8-163.4-129.6 123.5 31.3 49.9 17.4 64 82 X F E +O 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.953 17.3 170.0-106.1 121.1 30.6 52.4 20.1 65 83 X I E -O 48 0C 21 -17,-2.6 -17,-2.9 -2,-0.5 2,-0.1 -0.997 30.3-122.9-136.0 128.2 33.2 55.3 20.2 66 84 X S E -O 47 0C 58 -2,-0.4 25,-2.8 -19,-0.2 2,-0.3 -0.340 28.4-111.7 -66.2 144.8 33.0 58.5 22.2 67 85 X A E -P 90 0C 25 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.627 29.5-176.8 -68.9 130.9 33.2 61.8 20.4 68 86 X S E S+ 0 0 66 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.654 73.7 22.5 -98.8 -26.5 36.5 63.6 21.4 69 87 X K E -P 89 0C 81 20,-1.4 20,-2.3 2,-0.0 2,-0.4 -0.990 58.8-171.3-137.4 140.2 35.7 66.8 19.4 70 88 X S E -P 88 0C 38 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.947 13.4-172.0-131.0 108.6 32.4 68.2 18.3 71 89 X I E -P 87 0C 37 16,-3.5 16,-2.4 -2,-0.4 2,-0.3 -0.874 4.8-164.4-115.1 99.1 32.9 71.2 16.0 72 90 X V E -P 86 0C 45 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.586 40.7 -93.5 -74.3 143.0 29.8 73.2 15.1 73 91 X H > - 0 0 25 12,-2.3 3,-2.1 10,-0.3 -1,-0.1 -0.334 33.2-129.5 -55.9 131.5 30.3 75.5 12.1 74 92 X P T 3 S+ 0 0 111 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.745 106.5 48.7 -58.2 -22.3 31.3 78.9 13.5 75 93 X S T 3 S+ 0 0 76 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.205 76.0 138.7-105.6 14.7 28.6 80.6 11.5 76 94 X Y < - 0 0 48 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.409 39.5-155.7 -58.0 127.0 25.7 78.3 12.4 77 95 X N > - 0 0 69 5,-2.0 4,-2.1 -2,-0.1 5,-0.2 -0.953 8.5-159.8-112.2 114.7 22.6 80.4 12.9 78 96 X S T 4 S+ 0 0 81 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.541 90.1 47.8 -76.0 -7.8 20.0 78.7 15.2 79 97 X N T 4 S+ 0 0 147 3,-0.1 -1,-0.2 1,-0.0 -2,-0.0 0.846 124.3 25.9 -95.3 -46.5 17.2 80.9 13.9 80 98 X T T 4 S- 0 0 71 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.622 96.2-134.9 -87.1 -17.9 17.7 80.7 10.1 81 99 X L >< + 0 0 11 -4,-2.1 3,-0.7 1,-0.3 -3,-0.1 0.544 47.8 157.4 71.1 13.0 19.4 77.3 10.3 82 100 X N T 3 + 0 0 37 -5,-0.2 -5,-2.0 1,-0.2 -1,-0.3 -0.404 61.8 20.5 -65.4 145.3 22.1 78.5 7.9 83 101 X N T 3 S+ 0 0 20 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.885 75.5 175.8 61.2 45.2 25.3 76.5 8.1 84 102 X D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.475 34.2 115.1 -83.7 77.1 23.7 73.5 9.8 85 103 X I - 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