==== 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 2AGG . 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) . 9142.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 61.7 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 . 15 6.6 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 0.000 360.0 360.0 360.0 122.0 11.7 58.4 7.5 2 17 X V B +A 171 0A 10 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.879 360.0 6.3-102.2 131.4 8.1 58.6 6.3 3 18 X G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.673 102.7 117.8 74.2 19.3 7.1 56.5 3.4 4 19 X G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.001 56.1-116.2 -96.8-157.2 10.4 54.7 3.1 5 20 X Y E -B 137 0B 102 132,-2.2 132,-2.7 -3,-0.1 2,-0.4 -0.951 34.5 -83.1-143.9 158.1 11.4 51.1 3.3 6 21 X T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.531 37.7-152.4 -67.7 121.5 13.6 48.9 5.5 7 22 X a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.891 36.1-111.5 -62.8 -45.2 17.1 49.3 4.1 8 23 X G > - 0 0 26 127,-0.5 3,-1.9 -3,-0.0 4,-0.3 0.006 48.2 -57.0 109.0 138.6 18.5 46.0 5.1 9 24 X A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.218 118.0 -11.1 -57.6 126.2 21.1 45.4 7.7 10 25 X N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.618 90.8 126.8 62.6 16.9 24.3 47.2 7.1 11 26 X T S < S+ 0 0 84 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.573 76.0 48.4 -79.2 -4.8 23.4 48.2 3.5 12 27 X V S > S+ 0 0 7 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.735 74.3 174.0-128.5 73.7 24.1 51.9 4.4 13 28 X P T 3 S+ 0 0 32 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.602 71.7 57.4 -73.2 -10.2 27.5 51.3 6.0 14 29 X Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.492 81.6 107.7 -88.5 -8.4 28.3 55.0 6.4 15 30 X Q E < -K 28 0C 4 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.583 48.9-174.5 -77.5 129.9 25.1 55.7 8.5 16 31 X V E -K 27 0C 2 11,-2.5 11,-1.1 -2,-0.4 2,-0.5 -0.815 19.8-137.5-119.5 156.4 25.7 56.3 12.2 17 32 X S E -KL 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.967 13.6-144.3-105.2 131.1 23.4 56.8 15.1 18 33 X L E -KL 25 48C 0 7,-2.9 6,-2.5 -2,-0.5 7,-1.0 -0.872 26.1-167.5 -94.4 128.1 24.3 59.5 17.6 19 34 X N E +KL 23 47C 16 28,-2.8 28,-2.3 -2,-0.5 4,-0.2 -0.955 32.5 168.8-128.4 134.8 23.3 58.2 21.1 20 37 X S S S- 0 0 33 2,-2.6 3,-0.1 -2,-0.4 26,-0.1 -0.380 95.9 -50.7-131.0 52.1 22.9 59.9 24.4 21 38 X G S S+ 0 0 73 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.513 139.9 35.5 83.7 2.5 21.2 57.1 26.2 22 39 X Y S S- 0 0 131 -4,-0.0 -2,-2.6 0, 0.0 2,-0.4 -0.872 102.9 -85.0-172.8 157.5 18.8 57.0 23.3 23 40 X H E +K 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.614 51.3 159.0 -73.4 128.6 19.1 57.6 19.5 24 41 X F E - 0 0 28 -6,-2.5 2,-0.3 -2,-0.4 151,-0.2 0.570 56.7 -0.9-127.2 -14.7 18.8 61.3 18.9 25 42 X b E -K 18 0C 6 -7,-1.0 -7,-2.9 151,-0.1 -1,-0.4 -0.978 61.0-120.6-166.5 160.7 20.3 62.1 15.4 26 43 X G E +K 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.449 26.1 177.6 -96.5 179.8 22.0 60.5 12.5 27 44 X G E -K 16 0C 0 -11,-1.1 -11,-2.5 -2,-0.2 2,-0.4 -0.945 24.2-116.9-170.0 173.3 25.4 61.1 10.9 28 45 X S E -KM 15 36C 1 8,-2.4 8,-2.8 -2,-0.3 2,-0.4 -0.996 20.2-130.0-127.9 128.2 27.7 60.0 8.2 29 46 X L E + M 0 35C 0 -15,-2.4 74,-2.3 -2,-0.4 6,-0.2 -0.667 27.5 172.8 -76.2 124.3 31.2 58.4 8.6 30 47 X I E - 0 0 20 4,-2.6 2,-0.3 -2,-0.4 5,-0.2 0.582 67.9 -8.3-111.9 -14.6 33.6 60.2 6.3 31 48 X N E > S- M 0 34C 52 3,-1.2 3,-0.8 70,-0.1 -1,-0.3 -0.913 90.1 -79.0-161.2-178.6 36.9 58.6 7.4 32 49 X S T 3 S+ 0 0 34 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.685 127.9 30.7 -66.4 -16.1 37.9 56.2 10.3 33 50 X Q T 3 S+ 0 0 78 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.439 110.0 66.2-120.0 2.5 37.9 59.0 12.8 34 51 X W E < -MN 31 89C 6 -3,-0.8 -4,-2.6 55,-0.2 -3,-1.2 -0.984 48.5-170.2-139.6 139.4 35.3 61.6 11.7 35 52 X V E -MN 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.5 -0.944 15.5-143.1-121.9 140.1 31.6 61.9 11.3 36 53 X V E +MN 28 87C 1 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.914 35.7 146.7-100.9 131.8 29.5 64.6 9.6 37 54 X S E - N 0 86C 0 49,-2.8 49,-2.2 -2,-0.5 2,-0.4 -0.693 49.6 -67.8-142.8-166.0 26.2 65.5 11.2 38 55 X A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.763 30.6-133.0 -96.2 137.9 24.0 68.6 11.7 39 56 X A G > S+ 0 0 2 -2,-0.4 3,-2.0 1,-0.2 -1,-0.1 0.838 107.1 64.4 -52.7 -35.5 25.0 71.5 14.0 40 57 X H G 3 S+ 0 0 45 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.700 93.4 63.3 -68.8 -14.9 21.5 71.4 15.6 41 58 X b G < S+ 0 0 5 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.499 76.4 127.5 -81.4 -7.0 22.4 67.9 16.9 42 59 X Y < + 0 0 120 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.297 24.9 132.5 -58.3 136.1 25.2 69.2 19.1 43 60 X K - 0 0 57 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.930 55.2 -91.0-162.4 167.6 25.2 68.2 22.7 44 61 X S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.377 99.5 37.1 -68.6 158.1 27.5 66.9 25.4 45 62 X G S S+ 0 0 68 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.840 72.3 171.1 72.4 36.2 27.9 63.2 25.9 46 63 X I - 0 0 7 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.680 15.7-169.3 -83.9 129.9 27.6 61.9 22.4 47 64 X Q E -LO 19 66C 51 -28,-2.3 -28,-2.8 -2,-0.5 2,-0.5 -0.970 16.9-141.3-111.4 126.4 28.4 58.2 21.7 48 65 X V E -LO 18 65C 0 17,-3.1 17,-2.7 -2,-0.5 2,-0.6 -0.799 11.6-158.2 -89.5 129.6 28.7 57.3 18.0 49 66 X R E -LO 17 64C 49 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.939 13.4-176.8-113.7 111.7 27.2 54.0 17.1 50 67 X L E + O 0 63C 2 13,-3.0 13,-2.2 -2,-0.6 -34,-0.1 -0.688 61.5 29.4-104.0 156.7 28.5 52.5 13.9 51 69 X G S S+ 0 0 4 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.675 85.5 155.3 70.8 17.1 27.4 49.2 12.2 52 70 X E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.480 21.7 150.0 -82.4 145.1 23.9 49.5 13.5 53 71 X D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.3 82,-0.3 0.416 79.5 33.3-124.6 -74.4 20.7 48.1 12.1 54 72 X N S > S- 0 0 22 80,-0.2 3,-1.0 3,-0.2 -1,-0.4 -0.775 71.6-163.8 -77.9 111.3 18.3 47.5 15.0 55 73 X I T 3 S+ 0 0 26 78,-2.5 -1,-0.1 -2,-0.8 79,-0.1 0.553 85.1 53.7 -78.6 -2.3 19.2 50.3 17.4 56 74 X N T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.388 106.1 54.7-106.4 -3.8 17.5 48.5 20.3 57 75 X V S < S- 0 0 75 -3,-1.0 2,-0.8 76,-0.2 -4,-0.3 -0.998 77.5-127.3-137.9 132.9 19.3 45.1 20.1 58 76 X V + 0 0 118 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.770 42.0 160.9 -79.6 111.0 23.0 44.2 20.1 59 77 X E - 0 0 104 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.571 52.1 -86.1-110.3 -15.8 23.1 42.1 16.9 60 78 X G S S+ 0 0 33 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.279 102.3 60.4 111.8 151.0 26.8 42.0 15.9 61 79 X N S S+ 0 0 68 1,-0.3 2,-0.2 -2,-0.1 -9,-0.0 0.316 71.4 134.0 77.5 -4.2 28.8 44.4 13.8 62 80 X E - 0 0 36 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.476 34.6-170.3 -76.5 144.5 28.3 47.3 16.1 63 81 X Q E -O 50 0C 36 -13,-2.2 -13,-3.0 -2,-0.2 2,-0.6 -0.985 5.4-162.7-129.2 123.8 31.1 49.7 17.2 64 82 X F E +O 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.945 16.8 171.6-105.4 121.8 30.3 52.2 19.9 65 83 X I E -O 48 0C 13 -17,-2.7 -17,-3.1 -2,-0.6 2,-0.1 -0.996 29.3-124.8-135.3 127.5 32.8 55.0 20.1 66 84 X S E -O 47 0C 58 -2,-0.4 25,-2.8 -19,-0.2 2,-0.3 -0.381 29.3-112.1 -67.3 146.6 32.6 58.2 22.2 67 85 X A E -P 90 0C 26 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.604 28.8-175.5 -69.0 134.2 32.9 61.5 20.5 68 86 X S E S+ 0 0 64 21,-3.2 2,-0.3 1,-0.4 22,-0.2 0.648 73.5 20.6-102.9 -24.4 36.1 63.2 21.5 69 87 X K E -P 89 0C 83 20,-1.4 20,-2.3 2,-0.0 2,-0.4 -0.986 58.5-170.1-138.5 142.4 35.4 66.5 19.6 70 88 X S E -P 88 0C 38 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.960 13.5-171.8-130.4 109.7 32.1 68.0 18.4 71 89 X I E -P 87 0C 37 16,-3.5 16,-2.4 -2,-0.4 2,-0.3 -0.892 5.2-162.8-114.5 102.4 32.8 71.0 16.2 72 90 X V E -P 86 0C 42 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.584 39.7 -94.7 -77.2 145.2 29.7 73.0 15.1 73 91 X H > - 0 0 25 12,-2.2 3,-2.1 10,-0.3 -1,-0.1 -0.378 33.1-129.3 -57.7 131.3 30.3 75.3 12.2 74 92 X P T 3 S+ 0 0 108 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.766 106.5 50.5 -58.4 -24.4 31.2 78.7 13.6 75 93 X S T 3 S+ 0 0 77 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.268 77.5 135.9 -99.6 12.5 28.6 80.4 11.5 76 94 X Y < - 0 0 55 -3,-2.1 2,-0.5 7,-0.1 7,-0.2 -0.407 40.7-156.5 -58.6 127.9 25.7 78.1 12.4 77 95 X N > - 0 0 70 5,-1.9 4,-2.3 1,-0.1 5,-0.3 -0.971 6.5-158.3-111.8 115.2 22.5 80.1 13.2 78 96 X S T 4 S+ 0 0 80 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.624 90.2 50.0 -72.4 -11.8 20.1 78.2 15.4 79 97 X N T 4 S+ 0 0 153 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.853 124.2 24.6 -92.4 -38.4 17.1 80.3 14.3 80 98 X T T 4 S- 0 0 70 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.609 94.5-132.4 -98.8 -14.2 17.6 80.0 10.5 81 99 X L >< + 0 0 14 -4,-2.3 3,-0.9 1,-0.3 -3,-0.1 0.521 48.3 158.7 64.9 15.6 19.5 76.7 10.5 82 100 X N T 3 + 0 0 39 -5,-0.3 -5,-1.9 1,-0.3 -1,-0.3 -0.412 67.4 18.1 -62.7 139.5 22.0 78.3 8.1 83 101 X N T 3 S+ 0 0 18 -7,-0.2 2,-2.2 1,-0.2 -10,-0.3 0.870 79.2 175.9 64.3 44.5 25.3 76.4 8.2 84 102 X D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.429 34.5 115.0 -85.1 75.7 23.7 73.3 9.9 85 103 X I + 0 0 0 -2,-2.2 -12,-2.2 -47,-0.3 2,-0.3 -0.997 37.4 179.5-147.9 140.9 26.8 71.2 9.9 86 104 X M E -NP 37 72C 0 -49,-2.2 -49,-2.8 -2,-0.3 2,-0.4 -0.989 17.5-143.0-140.5 146.4 29.0 69.6 12.6 87 105 X L E -NP 36 71C 0 -16,-2.4 -16,-3.5 -2,-0.3 2,-0.5 -0.943 13.1-162.8-109.6 134.5 32.0 67.4 12.6 88 106 X I E -NP 35 70C 0 -53,-2.8 -53,-2.6 -2,-0.4 2,-0.4 -0.974 5.3-153.7-115.8 123.8 32.5 64.8 15.3 89 107 X K E -NP 34 69C 41 -20,-2.3 -21,-3.2 -2,-0.5 -20,-1.4 -0.832 19.1-128.8 -94.3 135.1 35.9 63.2 15.9 90 108 X L E - 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