==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR/HYDROLASE 18-JUL-07 2QN5 . COMPND 2 MOLECULE: BOWMAN-BIRK TYPE BRAN TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ORYZA SATIVA; . AUTHOR H.T.LI,Y.H.LIN,H.H.GUAN,Y.C.HSIEH,A.H.J.WANG,C.J.CHEN . 333 6 15 10 5 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 50.8 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 . 79 23.7 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 34 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 4.2 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 1 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 . 7 5 2 6 0 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 1 2 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 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 B M 0 0 138 0, 0.0 2,-0.8 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0-160.4 -21.8 51.4 25.5 2 2 B E - 0 0 157 2,-0.0 46,-0.0 1,-0.0 0, 0.0 -0.808 360.0-132.8 -98.0 108.0 -19.0 52.5 27.8 3 3 B R - 0 0 72 -2,-0.8 2,-0.6 1,-0.2 43,-0.0 -0.377 15.8-142.9 -56.0 111.1 -15.7 50.8 27.2 4 4 B P S S+ 0 0 25 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.099 78.1 38.4 -69.4 26.1 -14.6 49.9 30.8 5 5 B W - 0 0 27 -2,-0.6 3,-0.1 1,-0.1 -2,-0.0 -0.925 67.7-137.1-171.9 147.3 -11.0 50.6 30.0 6 6 B K S S+ 0 0 187 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.917 89.5 0.1 -77.2 -46.5 -8.8 53.0 28.0 7 7 B a - 0 0 49 46,-0.1 2,-0.3 49,-0.0 48,-0.2 -0.885 63.4-173.7-136.7 168.1 -6.4 50.5 26.5 8 8 B b - 0 0 0 46,-1.5 3,-0.2 -2,-0.3 49,-0.1 -0.902 14.7-177.7-166.0 137.7 -6.0 46.7 26.7 9 9 B D S S+ 0 0 31 -2,-0.3 2,-1.9 1,-0.2 -1,-0.1 0.840 82.2 54.3 -99.5 -67.6 -3.4 44.2 25.5 10 10 B N S S+ 0 0 57 97,-0.0 16,-2.9 2,-0.0 2,-0.6 -0.567 76.1 174.3 -73.4 89.1 -4.7 40.8 26.5 11 11 B I E -A 25 0A 34 -2,-1.9 2,-0.3 14,-0.2 14,-0.2 -0.903 12.8-162.1-103.0 117.5 -8.1 41.2 24.8 12 12 B K E -A 24 0A 125 12,-2.3 12,-2.2 -2,-0.6 2,-0.5 -0.770 7.5-144.2 -99.9 145.6 -10.2 38.1 24.9 13 13 B R E -A 23 0A 103 -2,-0.3 10,-0.2 10,-0.2 12,-0.0 -0.945 19.8-122.6-112.0 125.7 -13.2 37.6 22.6 14 14 B L - 0 0 15 8,-1.9 8,-0.2 -2,-0.5 180,-0.1 -0.180 15.5-127.6 -59.8 153.8 -16.2 35.8 24.0 15 15 B P S S+ 0 0 50 0, 0.0 294,-0.3 0, 0.0 -1,-0.1 0.714 76.7 113.9 -76.2 -16.2 -17.3 32.7 22.0 16 16 B T - 0 0 4 292,-0.2 6,-0.2 6,-0.1 292,-0.2 0.039 64.2-135.5 -53.2 157.7 -20.8 34.3 21.8 17 17 B K + 0 0 5 290,-0.8 273,-3.2 272,-0.1 275,-2.2 -0.187 50.8 124.5-116.1 42.4 -22.4 35.4 18.5 18 18 B P - 0 0 0 0, 0.0 273,-0.2 0, 0.0 122,-0.2 -0.273 66.1 -87.3 -86.3-172.2 -24.1 38.7 18.8 19 19 B D S S+ 0 0 47 120,-1.0 31,-0.1 271,-0.3 118,-0.1 -0.932 112.6 28.7-139.2 115.3 -23.2 41.7 16.5 20 20 B P S S- 0 0 37 0, 0.0 30,-0.2 0, 0.0 -1,-0.1 0.511 107.7-104.6 -75.0 171.2 -20.9 43.4 17.4 21 21 B P - 0 0 9 0, 0.0 28,-1.5 0, 0.0 2,-0.5 -0.066 23.6-129.5 -59.7 163.1 -18.7 41.0 19.4 22 22 B Q E - B 0 48A 14 26,-0.2 -8,-1.9 -6,-0.2 2,-0.3 -0.983 32.6-170.9-116.6 124.4 -18.7 41.1 23.2 23 23 B W E -AB 13 47A 34 24,-3.5 24,-2.1 -2,-0.5 2,-0.3 -0.834 17.2-152.2-122.5 160.7 -15.2 41.2 24.6 24 24 B R E -AB 12 46A 30 -12,-2.2 -12,-2.3 -2,-0.3 2,-0.5 -0.897 15.7-135.8-123.1 151.5 -13.4 41.0 28.0 25 25 B b E +AB 11 43A 5 18,-0.6 18,-0.9 20,-0.5 -14,-0.2 -0.949 18.2 179.4-116.2 126.5 -10.1 42.6 29.1 26 26 B N + 0 0 52 -16,-2.9 17,-0.5 -2,-0.5 -1,-0.2 0.942 21.4 147.0 -82.0 -82.0 -7.4 40.7 31.0 27 27 B D - 0 0 23 -17,-0.2 16,-0.1 15,-0.1 -2,-0.0 0.725 57.1-113.0 45.4 133.2 -4.4 42.9 31.6 28 28 B E + 0 0 160 14,-0.1 -1,-0.0 1,-0.0 0, 0.0 0.973 59.9 160.6 -54.1 -65.7 -2.4 42.5 34.8 29 29 B L - 0 0 96 1,-0.0 -2,-0.0 2,-0.0 -3,-0.0 0.254 40.6-107.4 66.6 171.7 -3.4 45.9 36.4 30 30 B E - 0 0 134 0, 0.0 2,-4.0 0, 0.0 4,-0.4 -0.968 42.5 -97.1-134.9 143.4 -3.4 47.4 39.9 31 31 B P + 0 0 104 0, 0.0 -2,-0.0 0, 0.0 8,-0.0 -0.093 68.3 146.0 -61.2 50.1 -6.6 48.0 41.9 32 32 B S S S- 0 0 94 -2,-4.0 -3,-0.0 1,-0.1 0, 0.0 0.963 92.2 -48.0 -47.9 -68.6 -6.7 51.6 40.8 33 33 B Q 0 0 134 -3,-0.3 -1,-0.1 0, 0.0 0, 0.0 0.239 360.0 360.0-144.0 -18.9 -10.5 51.9 40.7 34 34 B c 0 0 31 -4,-0.4 4,-0.1 3,-0.1 -29,-0.1 0.729 360.0 360.0 17.5 360.0 -10.7 48.7 38.7 35 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 36 38 B d 0 0 34 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0-135.4 -15.0 49.0 36.0 37 39 B K + 0 0 188 1,-0.5 2,-0.2 -33,-0.1 -3,-0.1 0.316 360.0 13.1-158.2 4.3 -17.8 47.3 38.1 38 40 B S - 0 0 44 -4,-0.1 6,-1.1 4,-0.0 -1,-0.5 -0.772 62.5-168.6 177.5 138.1 -16.3 44.1 39.5 39 41 B c B C 43 0A 54 -2,-0.2 4,-0.2 4,-0.2 -5,-0.0 -0.974 360.0 360.0-141.6 153.5 -12.7 42.8 39.9 40 42 B R 0 0 194 2,-1.2 3,-0.1 -2,-0.3 -1,-0.1 0.548 360.0 360.0 -94.5 360.0 -10.9 39.5 40.7 41 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 42 53 B I 0 0 47 0, 0.0 -2,-1.2 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 161.7 -8.3 41.9 36.0 43 54 B d E -BC 25 39A 6 -18,-0.9 2,-2.1 -17,-0.5 -18,-0.6 -0.898 360.0-157.3-112.9 103.6 -11.6 43.8 35.3 44 55 B E E + 0 0 76 -6,-1.1 2,-0.4 -2,-0.7 -18,-0.1 -0.489 51.7 118.1 -82.2 74.1 -14.5 41.5 34.8 45 56 B D E - 0 0 30 -2,-2.1 2,-0.6 -20,-0.2 -20,-0.5 -0.995 56.9-138.3-135.8 131.2 -16.7 43.8 32.8 46 57 B I E -B 24 0A 41 -2,-0.4 2,-0.4 -22,-0.1 -22,-0.2 -0.867 9.5-155.1-101.6 125.3 -17.7 42.9 29.3 47 58 B Y E -B 23 0A 20 -24,-2.1 -24,-3.5 -2,-0.6 2,-0.6 -0.770 5.1-157.8 -92.8 139.2 -17.7 45.6 26.6 48 59 B W E +B 22 0A 29 -2,-0.4 2,-0.3 -26,-0.3 -26,-0.2 -0.939 43.3 98.7-121.6 104.0 -20.0 44.9 23.7 49 60 B G S S- 0 0 7 -28,-1.5 -2,-0.1 -2,-0.6 -26,-0.0 -0.993 78.0 -92.5-173.5 171.0 -18.9 46.8 20.6 50 61 B A S S+ 0 0 80 -2,-0.3 -1,-0.2 1,-0.2 -28,-0.0 0.962 109.6 47.4 -58.4 -56.8 -17.2 47.0 17.3 51 62 B D - 0 0 82 1,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 -0.806 62.1-164.5 -96.3 117.0 -13.8 48.1 18.6 52 63 B P - 0 0 23 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.324 58.9 -94.7 -79.8 10.1 -12.4 46.3 21.6 53 64 B G - 0 0 8 -46,-0.1 -46,-0.1 -42,-0.0 -47,-0.1 -0.097 41.9 -71.4 99.8 160.7 -10.0 49.2 22.1 54 65 B P - 0 0 71 0, 0.0 -46,-1.5 0, 0.0 2,-0.1 -0.310 57.7 -94.7 -82.0 172.5 -6.4 50.1 21.0 55 66 B F - 0 0 40 -48,-0.2 -46,-0.2 1,-0.1 4,-0.0 -0.390 17.4-133.7 -84.6 167.4 -3.5 48.4 22.6 56 67 B a S S+ 0 0 46 1,-0.3 -1,-0.1 -2,-0.1 -47,-0.1 0.754 97.8 30.1 -89.0 -28.3 -1.5 49.7 25.6 57 68 B T S S- 0 0 81 -49,-0.1 -1,-0.3 -3,-0.0 -49,-0.0 -0.972 94.0-116.6-134.9 116.7 1.8 49.0 23.9 58 69 B P - 0 0 78 0, 0.0 5,-0.1 0, 0.0 -2,-0.1 0.173 23.5-131.5 -48.7 167.0 2.2 49.1 20.1 59 70 B R B > -D 62 0B 6 3,-0.6 3,-4.4 1,-0.1 29,-0.3 -0.969 21.6-114.4-128.8 141.2 3.2 46.2 17.9 60 71 B P T 3 S+ 0 0 5 0, 0.0 26,-0.5 0, 0.0 29,-0.4 0.827 117.6 67.0 -34.5 -48.5 5.8 45.8 15.1 61 72 B W T 3 S- 0 0 28 1,-0.2 2,-2.5 27,-0.1 3,-0.2 0.563 107.5-137.8 -53.9 -4.6 2.9 45.3 12.7 62 73 B G B < -D 59 0B 21 -3,-4.4 -3,-0.6 1,-0.2 -1,-0.2 -0.359 59.2 -44.2 77.2 -59.1 2.4 48.9 13.7 63 74 B D S S+ 0 0 115 -2,-2.5 47,-0.3 1,-0.6 2,-0.2 0.130 117.9 29.3-162.5 -75.5 -1.3 48.6 14.1 64 75 B e + 0 0 47 -3,-0.2 -1,-0.6 46,-0.1 2,-0.2 -0.649 52.0 178.9-102.8 163.1 -3.4 46.8 11.5 65 76 B f - 0 0 13 46,-1.1 3,-0.3 -2,-0.2 -4,-0.0 -0.819 18.0-160.9-164.7 119.5 -2.4 43.9 9.3 66 77 B D S S+ 0 0 51 46,-0.3 2,-0.6 1,-0.3 46,-0.1 0.873 91.7 34.3 -74.3 -38.3 -4.6 42.1 6.7 67 78 B K S S+ 0 0 185 13,-0.1 2,-0.7 45,-0.0 -1,-0.3 -0.824 75.3 166.0-119.3 90.7 -2.5 38.9 6.4 68 79 B A - 0 0 31 -2,-0.6 12,-0.2 -3,-0.3 -3,-0.1 -0.903 27.2-142.8-111.7 108.7 -1.0 38.3 9.8 69 80 B F - 0 0 158 -2,-0.7 10,-0.9 10,-0.3 2,-0.3 0.071 30.3-171.1 -52.7 176.1 0.5 34.8 10.3 70 81 B g - 0 0 46 8,-0.3 -1,-0.1 9,-0.1 7,-0.1 -0.947 39.1-147.3-162.2-178.0 0.0 33.3 13.7 71 82 B N - 0 0 49 -2,-0.3 6,-1.4 2,-0.1 -2,-0.0 -0.380 16.6-167.7-162.1 69.7 0.6 30.7 16.4 72 83 B K + 0 0 171 5,-0.1 -1,-0.1 4,-0.1 36,-0.0 0.748 66.0 74.0 -26.5 -56.3 -2.6 30.2 18.5 73 84 B M S > S- 0 0 130 1,-0.1 4,-0.8 3,-0.1 -2,-0.1 0.397 94.4 -32.5 -52.8-169.0 -0.8 28.2 21.2 74 85 B N T 4 S- 0 0 131 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.881 108.5 -21.4-109.2 131.3 1.6 29.4 23.9 75 86 B P T 4 S+ 0 0 101 0, 0.0 32,-0.5 0, 0.0 -1,-0.2 -0.933 112.1 74.4-119.2 21.0 3.5 31.6 23.6 76 87 B P T 4 + 0 0 47 0, 0.0 31,-0.3 0, 0.0 -2,-0.1 0.894 56.6 177.2 -53.3 -43.5 4.3 32.5 20.0 77 88 B T < - 0 0 36 -6,-1.4 -5,-0.1 -4,-0.8 -3,-0.1 0.839 51.6 -69.0 34.9 57.3 1.0 34.2 19.4 78 89 B g - 0 0 7 1,-0.1 -8,-0.3 28,-0.1 29,-0.1 -0.004 36.6-144.1 74.2-172.4 1.7 35.3 15.8 79 90 B R 0 0 100 -10,-0.9 -10,-0.3 27,-0.1 -1,-0.1 -0.073 360.0 360.0 161.9 87.2 3.9 37.8 14.0 80 91 B f 0 0 50 -12,-0.2 -11,-0.1 -11,-0.1 -13,-0.1 0.756 360.0 360.0 -58.3 360.0 2.6 39.6 10.8 81 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 82 95 B V 0 0 172 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0-144.6 2.2 48.2 3.0 83 96 B K + 0 0 198 1,-0.5 2,-0.1 11,-0.0 0, 0.0 0.036 360.0 10.7-129.6-118.7 4.9 51.0 2.8 84 97 B E S S- 0 0 163 1,-0.1 -1,-0.5 -2,-0.1 0, 0.0 -0.433 77.6-125.5 -70.2 142.9 7.2 52.2 5.6 85 98 B h - 0 0 20 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.210 29.9 -92.8 -71.1-162.7 7.1 50.1 8.8 86 99 B A > - 0 0 26 -26,-0.5 3,-4.6 1,-0.0 -24,-0.1 -0.925 29.8 -98.1-129.7 152.2 6.4 51.3 12.3 87 100 B D T 3 S+ 0 0 147 -2,-0.3 -1,-0.0 1,-0.3 -2,-0.0 0.581 124.4 44.9 -28.9 -29.2 8.2 52.5 15.4 88 101 B A T 3 S+ 0 0 26 -29,-0.3 -1,-0.3 -28,-0.2 -27,-0.1 0.613 93.4 97.9 -97.9 -14.2 8.1 49.1 17.0 89 102 B i < - 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