==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 04-FEB-13 4J2K . COMPND 2 MOLECULE: TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROLOBIUM CONTORTISILIQUUM; . AUTHOR D.ZHOU,A.WLODAWER . 335 4 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16932.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 60.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 119 35.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 35 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 0 0 0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 11 6 4 5 4 2 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 2 0 2 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 1 A K 0 0 206 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 63.0 -23.6 25.8 -45.1 2 2 A E - 0 0 104 67,-0.1 2,-0.6 68,-0.0 67,-0.1 -0.621 360.0 -98.9 -81.6 161.0 -20.6 27.3 -43.3 3 3 A L - 0 0 0 65,-0.6 8,-2.3 -2,-0.2 2,-0.3 -0.794 54.4-172.6 -77.0 118.8 -19.8 25.6 -40.0 4 4 A L B -A 10 0A 43 -2,-0.6 160,-0.4 6,-0.3 6,-0.2 -0.855 22.2-130.7-119.2 146.0 -21.4 27.9 -37.5 5 5 A D > - 0 0 7 4,-3.2 3,-1.8 -2,-0.3 160,-0.2 -0.354 48.9 -86.5 -80.5 179.7 -21.4 28.0 -33.7 6 6 A S T 3 S+ 0 0 61 158,-3.1 159,-0.1 1,-0.3 -1,-0.1 0.727 129.4 55.4 -67.5 -20.2 -24.7 28.3 -31.9 7 7 A D T 3 S- 0 0 108 157,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.682 121.8-104.1 -80.0 -17.8 -24.7 32.1 -32.1 8 8 A G S < S+ 0 0 42 -3,-1.8 2,-0.3 1,-0.4 -2,-0.1 0.448 77.5 134.4 103.4 3.7 -24.3 31.9 -35.9 9 9 A D - 0 0 87 1,-0.1 -4,-3.2 -5,-0.0 -1,-0.4 -0.650 64.0-103.8 -84.7 140.8 -20.6 32.8 -36.1 10 10 A I B -A 4 0A 51 -2,-0.3 -6,-0.3 -6,-0.2 -1,-0.1 -0.406 44.9 -98.6 -62.2 137.6 -18.3 30.8 -38.3 11 11 A L - 0 0 0 -8,-2.3 57,-1.9 57,-0.2 2,-0.4 -0.329 40.8-132.5 -59.0 135.4 -16.2 28.3 -36.3 12 12 A R B > -B 67 0B 135 55,-0.2 3,-2.6 -3,-0.1 2,-0.5 -0.766 16.2-113.0 -97.4 136.8 -12.7 29.8 -35.8 13 13 A N T 3 S+ 0 0 25 53,-2.4 47,-0.2 -2,-0.4 3,-0.1 -0.549 111.8 14.0 -63.6 114.7 -9.5 27.8 -36.5 14 14 A G T 3 S+ 0 0 38 45,-2.8 -1,-0.3 -2,-0.5 46,-0.2 0.466 98.2 144.8 90.4 3.4 -8.1 27.5 -32.9 15 15 A G E < -C 59 0C 14 -3,-2.6 44,-2.2 44,-0.6 2,-0.5 -0.345 47.3-127.5 -74.3 158.0 -11.4 28.6 -31.3 16 16 A T E +C 58 0C 36 42,-0.2 151,-2.4 151,-0.2 2,-0.4 -0.929 35.2 167.6-112.9 125.8 -12.6 27.1 -28.1 17 17 A Y E -CD 57 166C 7 40,-2.9 40,-2.9 -2,-0.5 2,-0.3 -0.986 37.7-124.4-140.0 140.3 -16.1 25.6 -27.9 18 18 A Y E - D 0 165C 23 147,-3.1 147,-2.3 -2,-0.4 2,-0.8 -0.672 29.4-139.1 -70.1 140.9 -18.3 23.5 -25.7 19 19 A I E - D 0 164C 2 36,-0.4 11,-1.6 34,-0.3 145,-0.2 -0.908 31.5-179.6-106.5 108.0 -19.5 20.6 -27.8 20 20 A L E - D 0 163C 40 143,-2.5 143,-2.4 -2,-0.8 9,-0.1 -0.761 32.1 -98.2-111.8 153.1 -23.2 20.2 -26.7 21 21 A P E - D 0 162C 25 0, 0.0 141,-0.3 0, 0.0 8,-0.1 -0.430 18.1-150.5 -68.5 142.4 -25.8 17.7 -27.9 22 22 A A S S+ 0 0 14 139,-2.4 2,-0.3 106,-0.2 140,-0.2 0.782 82.1 60.9 -75.6 -28.6 -28.2 19.0 -30.5 23 23 A L S S- 0 0 121 138,-0.5 3,-0.3 1,-0.0 2,-0.2 -0.672 81.0-128.7-102.7 153.6 -30.9 16.7 -29.1 24 24 A R S S+ 0 0 217 -2,-0.3 -2,-0.1 1,-0.2 4,-0.1 -0.524 75.5 38.3 -92.1 162.1 -32.4 16.7 -25.7 25 25 A G S S+ 0 0 57 -2,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.236 93.2 74.9 96.2 -10.4 -32.9 13.8 -23.2 26 26 A K S S- 0 0 142 1,-0.4 2,-0.3 -3,-0.3 -2,-0.1 0.396 102.1 -65.2-118.6 2.7 -29.8 11.7 -23.5 27 27 A G - 0 0 2 -4,-0.1 -1,-0.4 -6,-0.0 21,-0.2 -0.838 49.8 -88.2 136.7-179.3 -27.0 13.6 -21.7 28 28 A G - 0 0 2 19,-2.7 25,-0.2 1,-0.3 22,-0.1 0.043 60.1 -33.6-110.5-148.2 -25.0 16.8 -21.8 29 29 A G - 0 0 0 23,-3.1 18,-3.0 20,-0.2 -1,-0.3 -0.047 69.4 -83.8 -72.7 174.4 -21.8 18.2 -23.2 30 30 A L E +K 46 0D 3 -11,-1.6 25,-2.6 23,-0.4 -11,-0.2 -0.608 59.0 145.5 -83.8 140.6 -18.5 16.3 -23.9 31 31 A E E -K 45 0D 63 14,-2.9 14,-2.7 -2,-0.3 2,-0.4 -0.780 45.5 -76.9-151.5-166.0 -16.0 15.9 -21.0 32 32 A L E +K 44 0D 24 -2,-0.2 2,-0.3 12,-0.2 12,-0.2 -0.840 40.2 177.4-106.4 146.8 -13.5 13.5 -19.6 33 33 A A E -K 43 0D 17 10,-2.1 10,-2.1 -2,-0.4 2,-0.5 -0.996 32.6-120.9-146.2 150.3 -14.2 10.3 -17.6 34 34 A K - 0 0 106 -2,-0.3 2,-0.3 7,-0.3 5,-0.1 -0.751 41.4-174.0 -83.4 127.0 -12.2 7.5 -16.0 35 35 A T > - 0 0 10 -2,-0.5 3,-1.3 5,-0.3 2,-0.4 -0.943 44.9 -16.7-130.8 153.3 -13.4 4.3 -17.6 36 36 A G T 3 S- 0 0 54 -2,-0.3 -2,-0.1 1,-0.2 109,-0.0 -0.430 124.5 -26.3 57.7-112.9 -12.7 0.6 -17.0 37 37 A D T 3 S+ 0 0 153 -2,-0.4 -1,-0.2 3,-0.0 -3,-0.0 0.547 95.6 122.1-114.5 -14.9 -9.6 0.4 -14.9 38 38 A E < - 0 0 32 -3,-1.3 -4,-0.0 1,-0.1 0, 0.0 -0.136 51.6-148.6 -56.2 146.7 -7.5 3.5 -15.7 39 39 A T S S+ 0 0 127 -5,-0.1 -1,-0.1 1,-0.0 47,-0.1 0.558 82.4 61.1 -93.4 -6.8 -6.7 5.7 -12.7 40 40 A C S S- 0 0 19 -5,-0.1 2,-1.4 -7,-0.1 -5,-0.3 -0.955 94.8-110.5-123.6 135.6 -6.8 8.8 -14.8 41 41 A P + 0 0 22 0, 0.0 -7,-0.3 0, 0.0 -2,-0.0 -0.472 56.7 148.1 -69.7 92.5 -9.8 10.2 -16.7 42 42 A L + 0 0 44 -2,-1.4 64,-2.5 -9,-0.2 2,-0.4 0.502 36.9 93.9-106.5 -9.9 -8.7 9.5 -20.3 43 43 A N E -KL 33 105D 0 -10,-2.1 -10,-2.1 62,-0.2 2,-0.5 -0.701 69.6-132.7 -88.0 135.8 -11.9 8.8 -22.1 44 44 A V E +K 32 0D 0 60,-2.7 108,-2.5 -2,-0.4 2,-0.3 -0.765 42.4 166.5 -77.8 126.2 -13.9 11.4 -24.0 45 45 A V E -KM 31 151D 5 -14,-2.7 -14,-2.9 -2,-0.5 2,-0.5 -0.918 41.4-108.7-136.6 165.2 -17.5 11.0 -22.9 46 46 A Q E -KM 30 150D 5 104,-2.3 104,-0.6 -2,-0.3 -16,-0.2 -0.848 45.1-110.5 -90.2 130.9 -20.9 12.7 -22.9 47 47 A A - 0 0 3 -18,-3.0 -19,-2.7 -2,-0.5 -14,-0.0 -0.309 19.2-136.2 -56.9 141.3 -21.9 14.0 -19.5 48 48 A R S S+ 0 0 144 -21,-0.2 2,-0.4 3,-0.0 -1,-0.1 0.866 84.7 77.3 -72.1 -34.6 -24.8 12.0 -18.1 49 49 A S S > S- 0 0 49 1,-0.1 3,-1.4 -22,-0.1 -20,-0.2 -0.609 72.6-146.7 -81.8 131.4 -26.6 15.1 -16.9 50 50 A E T 3 S+ 0 0 95 -2,-0.4 -1,-0.1 1,-0.2 -21,-0.1 0.720 97.9 64.8 -59.4 -23.4 -28.4 17.2 -19.5 51 51 A T T 3 S+ 0 0 119 -23,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.598 83.5 91.2 -80.1 -14.1 -27.5 20.2 -17.4 52 52 A K < - 0 0 123 -3,-1.4 -23,-3.1 1,-0.1 -5,-0.1 -0.715 51.3-169.3 -92.8 130.2 -23.7 19.9 -17.9 53 53 A R - 0 0 150 -2,-0.4 -23,-0.4 1,-0.3 -34,-0.3 0.596 35.4-153.9 -88.6 -10.8 -21.9 21.6 -20.7 54 54 A G - 0 0 21 -25,-0.2 -23,-0.3 -36,-0.1 -1,-0.3 -0.404 37.6 -27.2 77.1-149.3 -18.8 19.6 -20.1 55 55 A R - 0 0 44 -25,-2.6 -36,-0.4 -36,-0.1 -25,-0.1 -0.859 64.7-113.1-114.4 133.8 -15.3 20.7 -20.9 56 56 A P - 0 0 10 0, 0.0 23,-2.8 0, 0.0 2,-0.4 -0.343 28.6-148.0 -68.1 151.0 -14.4 23.1 -23.8 57 57 A A E -CE 17 78C 0 -40,-2.9 -40,-2.9 21,-0.3 2,-0.5 -0.919 6.3-138.8-119.4 141.5 -12.5 21.8 -26.8 58 58 A I E -CE 16 77C 42 19,-3.2 19,-2.4 -2,-0.4 2,-0.5 -0.871 21.5-163.4 -98.3 131.1 -10.0 23.7 -28.9 59 59 A I E +CE 15 76C 0 -44,-2.2 -45,-2.8 -2,-0.5 -44,-0.6 -0.978 20.5 151.0-123.5 126.0 -10.5 22.8 -32.5 60 60 A W E - E 0 75C 29 15,-2.4 15,-3.4 -2,-0.5 -47,-0.1 -0.994 31.5-151.6-154.9 156.7 -7.8 23.6 -35.1 61 61 A T - 0 0 0 -2,-0.3 4,-0.2 2,-0.3 13,-0.1 -0.932 32.7-117.7-128.3 150.7 -6.2 22.6 -38.4 62 62 A P S S+ 0 0 5 0, 0.0 -1,-0.1 0, 0.0 12,-0.1 0.885 85.9 98.6 -62.0 -37.5 -2.5 23.3 -39.3 63 63 A P S S- 0 0 0 0, 0.0 2,-2.0 0, 0.0 -2,-0.3 -0.241 83.1-125.4 -49.9 133.1 -3.3 25.6 -42.3 64 64 A R + 0 0 137 120,-3.0 2,-0.3 118,-0.1 122,-0.1 -0.423 65.1 130.0 -86.1 63.5 -2.9 29.1 -40.9 65 65 A I - 0 0 48 -2,-2.0 -4,-0.2 -4,-0.2 -52,-0.1 -0.751 62.1-124.0-113.8 162.8 -6.4 30.2 -42.0 66 66 A A S S+ 0 0 53 -2,-0.3 -53,-2.4 -54,-0.1 2,-0.2 0.849 82.1 32.5 -83.0 -34.5 -9.0 32.0 -39.8 67 67 A I B S-B 12 0B 57 -55,-0.3 2,-0.3 -53,-0.1 -55,-0.2 -0.675 70.6-120.7-123.5 171.3 -12.0 29.7 -40.0 68 68 A L - 0 0 1 -57,-1.9 -65,-0.6 -2,-0.2 -57,-0.2 -0.824 22.4-177.9-112.7 150.9 -13.0 26.1 -40.4 69 69 A T > - 0 0 21 -2,-0.3 3,-1.7 -67,-0.1 52,-0.3 -0.901 46.3 -96.8-136.8 168.1 -15.0 24.3 -43.0 70 70 A P T 3 S+ 0 0 26 0, 0.0 -68,-0.0 0, 0.0 -2,-0.0 0.636 118.1 65.3 -62.3 -11.5 -16.2 20.7 -43.4 71 71 A A T 3 S+ 0 0 15 49,-0.1 2,-0.3 2,-0.1 51,-0.1 0.613 82.7 93.4 -87.1 -14.3 -13.2 20.1 -45.8 72 72 A F S < S- 0 0 10 -3,-1.7 2,-0.6 49,-0.1 49,-0.3 -0.602 74.1-126.6 -89.2 140.6 -10.5 20.6 -43.2 73 73 A Y - 0 0 15 -2,-0.3 2,-0.4 47,-0.1 47,-0.2 -0.745 37.7-150.1 -82.5 123.2 -8.8 17.9 -41.1 74 74 A L B -F 119 0C 0 45,-3.9 45,-2.3 -2,-0.6 2,-0.4 -0.749 21.8-150.9-109.5 140.4 -9.1 18.9 -37.5 75 75 A N E -E 60 0C 6 -15,-3.4 -15,-2.4 -2,-0.4 2,-0.4 -0.834 21.9-166.0 -86.6 135.6 -7.2 18.4 -34.3 76 76 A I E +E 59 0C 2 -2,-0.4 19,-3.1 19,-0.3 2,-0.3 -0.996 13.2 167.2-124.4 131.5 -9.5 18.5 -31.3 77 77 A E E -EG 58 94C 7 -19,-2.4 -19,-3.2 -2,-0.4 2,-0.4 -0.990 35.1-110.6-141.5 151.7 -8.2 18.9 -27.8 78 78 A F E -EG 57 93C 1 15,-2.4 15,-0.5 -2,-0.3 -21,-0.3 -0.660 35.1-114.4 -80.4 134.8 -9.7 19.6 -24.4 79 79 A Q - 0 0 46 -23,-2.8 13,-0.1 -2,-0.4 -1,-0.1 -0.308 27.7-131.3 -58.6 149.9 -8.9 22.9 -22.8 80 80 A T + 0 0 53 11,-0.2 3,-0.5 3,-0.1 2,-0.2 0.029 54.7 129.2-107.7 28.4 -6.9 22.4 -19.7 81 81 A R S S+ 0 0 115 1,-0.2 -2,-0.0 2,-0.0 7,-0.0 -0.558 75.3 2.7 -83.9 147.8 -8.5 24.4 -16.9 82 82 A D S S+ 0 0 139 -2,-0.2 -1,-0.2 1,-0.1 6,-0.0 0.882 87.3 175.7 52.9 50.7 -9.3 22.9 -13.5 83 83 A L - 0 0 19 -3,-0.5 -1,-0.1 1,-0.1 5,-0.1 -0.463 35.4 -98.8 -90.1 155.4 -7.9 19.5 -14.3 84 84 A P >> - 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