==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-AUG-11 3TC2 . COMPND 2 MOLECULE: KUNITZ-TYPE PROTEINASE INHIBITOR P1H5; . SOURCE 2 ORGANISM_SCIENTIFIC: SOLANUM TUBEROSUM; . AUTHOR E.M.MEULENBROEK,E.A.J.THOMASSEN,N.S.PANNU . 536 6 6 3 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26330.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 300 56.0 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 . 180 33.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 50 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 24 6 0 4 10 1 3 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 0 0 0 0 0 0 0 0 3 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 2 A P 0 0 181 0, 0.0 2,-0.3 0, 0.0 80,-0.1 0.000 360.0 360.0 360.0 124.5 20.8 81.6 -28.1 2 3 A S - 0 0 90 79,-0.1 3,-0.1 1,-0.0 2,-0.1 -0.843 360.0 -71.8-136.0 168.0 21.1 81.2 -24.3 3 4 A D - 0 0 145 -2,-0.3 2,-0.2 1,-0.1 -1,-0.0 -0.348 68.6 -90.5 -48.1 133.2 22.7 79.3 -21.4 4 5 A A - 0 0 57 -2,-0.1 -1,-0.1 75,-0.1 77,-0.1 -0.357 46.9-174.1 -57.7 119.0 21.2 75.8 -21.2 5 6 A T - 0 0 61 75,-0.3 75,-3.1 -2,-0.2 2,-0.1 -0.963 21.9-133.6-115.4 112.6 18.2 76.0 -18.8 6 7 A P B -A 79 0A 33 0, 0.0 73,-0.3 0, 0.0 2,-0.3 -0.399 14.4-121.9 -65.1 144.5 16.9 72.5 -18.2 7 8 A V - 0 0 0 71,-2.7 8,-3.0 8,-0.1 2,-0.3 -0.613 32.9-148.9 -71.6 140.4 13.2 72.0 -18.4 8 9 A L B -B 14 0B 65 -2,-0.3 170,-0.3 6,-0.3 6,-0.2 -0.852 2.9-131.3-111.7 156.3 11.9 70.6 -15.2 9 10 A D > - 0 0 10 4,-2.7 3,-2.0 -2,-0.3 170,-0.2 -0.248 46.4 -82.1 -87.5-175.3 9.0 68.3 -14.3 10 11 A V T 3 S+ 0 0 65 168,-2.4 169,-0.1 1,-0.3 -1,-0.1 0.690 130.8 53.2 -64.7 -20.6 6.4 68.8 -11.7 11 12 A T T 3 S- 0 0 111 167,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.516 120.0-106.6 -89.1 -4.7 8.7 67.5 -9.0 12 13 A G S < S+ 0 0 47 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.505 76.7 136.4 93.1 3.1 11.5 69.9 -10.0 13 14 A K - 0 0 90 1,-0.1 -4,-2.7 -5,-0.0 -1,-0.3 -0.641 63.0-102.0 -87.8 142.0 13.6 67.2 -11.6 14 15 A E B -B 8 0B 113 -2,-0.3 -6,-0.3 -6,-0.2 -1,-0.1 -0.391 39.9-107.4 -64.3 138.9 15.2 67.9 -15.0 15 16 A L - 0 0 2 -8,-3.0 63,-1.1 63,-0.4 -8,-0.1 -0.367 34.7-157.6 -66.0 141.4 13.4 66.3 -18.0 16 17 A D > - 0 0 46 61,-0.2 3,-1.6 1,-0.1 51,-0.2 -0.990 18.8-143.5-122.1 131.6 15.3 63.4 -19.5 17 18 A P T 3 S+ 0 0 25 0, 0.0 60,-0.1 0, 0.0 -1,-0.1 0.675 101.2 65.9 -65.2 -15.1 14.8 62.2 -23.1 18 19 A R T 3 S+ 0 0 153 48,-0.1 2,-0.2 2,-0.0 59,-0.0 0.499 99.7 62.2 -82.8 -3.2 15.2 58.6 -21.8 19 20 A L S < S- 0 0 47 -3,-1.6 48,-0.4 48,-0.1 2,-0.3 -0.690 78.3-124.9-120.0 168.3 12.0 58.9 -19.8 20 21 A S - 0 0 32 -2,-0.2 161,-2.3 161,-0.2 2,-0.3 -0.830 24.7-171.6-116.0 155.9 8.2 59.5 -20.7 21 22 A Y E -CD 65 180C 0 44,-2.2 44,-3.0 -2,-0.3 2,-0.3 -0.992 22.0-129.1-146.2 143.0 6.0 62.3 -19.3 22 23 A R E - D 0 179C 47 157,-2.6 157,-2.4 -2,-0.3 2,-0.9 -0.735 24.9-130.1 -86.8 146.2 2.4 63.2 -19.5 23 24 A I E + D 0 178C 2 40,-0.4 12,-2.8 -2,-0.3 2,-0.2 -0.879 41.8 179.3 -98.9 110.4 1.7 66.8 -20.5 24 25 A I E - D 0 177C 24 153,-2.3 153,-2.5 -2,-0.9 10,-0.1 -0.654 35.3-128.1-115.7 163.3 -0.6 67.9 -17.8 25 26 A S - 0 0 16 -2,-0.2 3,-0.1 151,-0.2 -1,-0.1 0.874 20.3-146.3 -70.2 -41.9 -2.5 71.1 -16.9 26 27 A T S S+ 0 0 79 1,-0.4 2,-0.3 151,-0.1 6,-0.1 0.906 75.2 91.9 50.6 42.6 -1.6 71.7 -13.2 27 28 A F - 0 0 85 2,-0.1 -1,-0.4 3,-0.0 6,-0.3 -0.827 68.8-150.0-130.3 171.0 -5.1 73.2 -12.7 28 29 A W > + 0 0 198 -2,-0.3 3,-0.9 4,-0.2 2,-0.1 -0.701 53.9 35.8-132.5 174.9 -7.7 70.6 -11.5 29 30 A G G > S- 0 0 32 -2,-0.2 28,-1.7 1,-0.2 3,-1.6 -0.408 126.2 -19.0 78.4-154.8 -11.4 70.3 -11.9 30 31 A A G 3 S+ 0 0 72 1,-0.3 -1,-0.2 26,-0.2 -3,-0.0 0.765 138.0 61.2 -64.1 -21.9 -12.9 71.4 -15.2 31 32 A L G < S+ 0 0 107 -3,-0.9 -1,-0.3 25,-0.1 -2,-0.2 0.704 96.1 75.5 -73.0 -23.9 -9.8 73.5 -15.9 32 33 A G < + 0 0 0 -3,-1.6 -4,-0.2 23,-0.1 26,-0.1 -0.155 44.9 133.6 -80.7-179.2 -7.6 70.3 -15.9 33 34 A G - 0 0 3 -6,-0.3 24,-0.2 24,-0.1 2,-0.1 -0.066 44.6-121.7 138.7 122.5 -7.2 67.6 -18.5 34 35 A D - 0 0 20 26,-0.4 20,-2.3 22,-0.3 -10,-0.2 -0.429 34.8 -94.7 -82.8 162.7 -3.9 66.0 -19.8 35 36 A V E +E 53 0C 3 -12,-2.8 28,-1.9 18,-0.3 2,-0.3 -0.423 53.2 176.7 -70.3 141.9 -2.9 66.0 -23.5 36 37 A Y E -E 52 0C 18 16,-3.0 16,-2.6 26,-0.3 2,-0.5 -0.964 34.3-106.3-147.1 164.6 -3.9 62.7 -25.3 37 38 A L E +E 51 0C 14 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.795 50.5 161.7 -89.4 126.7 -3.9 60.9 -28.6 38 39 A G E -E 50 0C 8 12,-3.1 12,-2.4 -2,-0.5 11,-0.4 -0.932 42.9 -86.9-145.2 165.6 -7.2 60.8 -30.2 39 40 A K - 0 0 122 -2,-0.3 9,-0.1 9,-0.2 3,-0.0 -0.495 40.6-130.3 -71.3 133.1 -9.2 60.2 -33.4 40 41 A S > - 0 0 18 -2,-0.2 3,-1.0 1,-0.1 5,-0.1 -0.646 39.6 -91.7 -80.9 141.8 -9.7 63.4 -35.5 41 42 A P T 3 S- 0 0 48 0, 0.0 -1,-0.1 0, 0.0 120,-0.0 -0.287 100.7 -14.4 -58.3 134.3 -13.4 63.9 -36.5 42 43 A N T 3 S+ 0 0 176 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.848 95.0 163.5 34.2 57.8 -14.2 62.2 -39.9 43 44 A S < - 0 0 49 -3,-1.0 -1,-0.1 2,-0.1 -4,-0.0 -0.716 43.5-142.9 -95.4 148.9 -10.4 61.8 -40.7 44 45 A D + 0 0 170 -2,-0.3 -1,-0.1 2,-0.0 -2,-0.1 0.426 62.5 123.1 -92.8 5.4 -9.2 59.5 -43.5 45 46 A A - 0 0 24 1,-0.1 -2,-0.1 -5,-0.1 4,-0.1 -0.350 62.7-139.4 -63.8 140.7 -6.1 58.5 -41.3 46 47 A P S S+ 0 0 83 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.527 87.6 34.5 -79.0 -0.8 -5.8 54.7 -40.6 47 48 A a S S- 0 0 9 48,-0.1 -2,-0.1 49,-0.0 0, 0.0 -0.920 109.9 -71.7-144.7 161.2 -4.7 55.4 -37.0 48 49 A A + 0 0 4 -2,-0.3 -9,-0.2 1,-0.1 69,-0.0 -0.332 51.6 171.6 -53.4 128.3 -5.6 58.1 -34.4 49 50 A N + 0 0 15 -11,-0.4 69,-1.4 -4,-0.1 2,-0.4 0.200 35.6 103.4-133.5 18.5 -4.0 61.3 -35.6 50 51 A G E -EF 38 117C 0 -12,-2.4 -12,-3.1 67,-0.3 2,-0.7 -0.877 55.0-148.4-105.9 144.2 -5.3 64.0 -33.3 51 52 A V E +E 37 0C 0 65,-1.8 115,-2.4 -2,-0.4 65,-0.3 -0.898 37.9 153.2-107.8 109.9 -3.5 65.8 -30.5 52 53 A F E -EG 36 165C 2 -16,-2.6 -16,-3.0 -2,-0.7 2,-0.3 -0.697 35.6-137.2-117.5 177.8 -6.2 66.7 -27.9 53 54 A R E -EG 35 164C 27 111,-2.0 111,-0.8 -18,-0.3 -18,-0.3 -0.989 36.0-100.3-132.0 153.3 -6.4 67.4 -24.1 54 55 A Y - 0 0 24 -20,-2.3 3,-0.1 -2,-0.3 5,-0.1 -0.128 26.0-119.6 -64.2 161.9 -9.2 66.1 -22.0 55 56 A N S S- 0 0 31 1,-0.1 2,-0.3 3,-0.1 -1,-0.1 0.510 88.7 -7.1 -83.8 -9.0 -12.1 68.4 -20.9 56 57 A S S S- 0 0 8 -25,-0.1 -22,-0.3 -22,-0.1 -26,-0.2 -0.982 72.0-103.3-168.7 177.2 -11.4 68.0 -17.2 57 58 A D S S+ 0 0 72 -28,-1.7 2,-1.0 -2,-0.3 -24,-0.1 0.438 97.8 89.2 -99.7 12.9 -9.2 66.0 -14.8 58 59 A V S S+ 0 0 86 -29,-0.2 372,-0.9 -26,-0.1 425,-0.2 -0.843 84.8 56.3-107.3 95.2 -12.0 63.8 -13.8 59 60 A G S S- 0 0 4 -2,-1.0 427,-0.1 423,-0.6 -26,-0.1 -0.945 101.9 -36.0 160.2 178.1 -11.3 61.4 -16.5 60 61 A P - 0 0 9 0, 0.0 -26,-0.4 0, 0.0 424,-0.2 -0.285 60.8-103.0 -72.1 167.8 -8.3 59.3 -17.6 61 62 A S - 0 0 34 423,-0.3 -37,-0.0 1,-0.2 422,-0.0 -0.490 48.1 -98.8 -82.7 161.0 -4.7 60.4 -17.5 62 63 A G - 0 0 4 -2,-0.2 -26,-0.3 1,-0.1 -1,-0.2 0.100 39.4 -81.5 -77.5-176.1 -3.2 61.5 -20.8 63 64 A T - 0 0 21 -28,-1.9 -40,-0.4 -40,-0.1 -1,-0.1 -0.810 49.5-118.5 -92.3 124.6 -1.0 59.7 -23.3 64 65 A P - 0 0 19 0, 0.0 25,-1.9 0, 0.0 2,-0.3 -0.198 33.2-165.0 -62.6 147.9 2.8 59.7 -22.2 65 66 A V E -CH 21 88C 0 -44,-3.0 -44,-2.2 23,-0.3 2,-0.3 -0.890 11.6-148.8-123.9 160.5 5.2 61.5 -24.6 66 67 A R E - H 0 87C 84 21,-2.6 21,-2.5 -2,-0.3 2,-0.4 -0.941 14.6-135.0-124.1 158.0 8.9 61.6 -25.0 67 68 A F E - H 0 86C 3 -48,-0.4 2,-0.6 -2,-0.3 19,-0.2 -0.932 13.5-163.0-112.4 129.7 11.0 64.6 -26.3 68 69 A I E - H 0 85C 44 17,-3.0 17,-2.5 -2,-0.4 55,-0.2 -0.935 12.5-146.8-119.3 106.0 13.7 64.0 -28.9 69 70 A G E - H 0 84C 17 -2,-0.6 15,-0.2 15,-0.2 4,-0.1 -0.292 24.9-100.2 -68.7 154.4 16.3 66.8 -29.3 70 71 A S - 0 0 30 13,-1.9 -1,-0.1 2,-0.1 54,-0.0 -0.162 42.6 -90.8 -60.6 169.6 17.9 67.7 -32.6 71 72 A S S S+ 0 0 132 52,-0.1 2,-0.5 2,-0.1 -1,-0.1 0.457 104.5 93.3 -56.3 -6.8 21.5 66.5 -33.6 72 73 A S S S- 0 0 86 11,-0.1 2,-3.4 2,-0.1 -2,-0.1 -0.843 109.6 -40.7-102.5 129.6 22.7 69.8 -32.1 73 74 A H + 0 0 124 -2,-0.5 2,-3.3 1,-0.2 3,-0.2 -0.297 61.7 177.8 58.8 -69.5 23.8 70.0 -28.4 74 75 A F - 0 0 59 -2,-3.4 5,-0.2 1,-0.2 -1,-0.2 -0.434 26.2-155.5 61.4 -65.3 21.0 67.7 -27.3 75 76 A G - 0 0 19 -2,-3.3 2,-1.3 1,-0.2 -1,-0.2 0.593 39.5 -82.1 86.5 19.2 22.9 68.3 -23.9 76 77 A Q S S+ 0 0 116 -3,-0.2 -1,-0.2 1,-0.1 2,-0.1 -0.434 114.7 39.1 85.9 -60.1 22.0 65.2 -21.9 77 78 A G S S- 0 0 9 -2,-1.3 2,-0.5 -61,-0.2 -61,-0.2 -0.135 100.4 -86.4-100.2-162.4 18.6 66.5 -20.7 78 79 A I - 0 0 0 -63,-1.1 -71,-2.7 -71,-0.3 -63,-0.4 -0.976 47.1-160.5-114.9 125.6 15.9 68.6 -22.5 79 80 A F B > -A 6 0A 21 -2,-0.5 3,-1.3 -73,-0.3 53,-0.4 -0.721 24.1 -94.5-111.5 152.0 16.6 72.4 -22.3 80 81 A E T 3 S+ 0 0 51 -75,-3.1 -75,-0.3 -2,-0.3 53,-0.2 -0.345 106.0 14.8 -60.2 145.1 14.3 75.4 -22.8 81 82 A D T 3 S+ 0 0 68 51,-2.6 2,-0.4 1,-0.2 -1,-0.2 0.617 92.7 127.8 69.7 11.2 14.3 76.9 -26.3 82 83 A E < - 0 0 27 -3,-1.3 50,-0.4 50,-0.3 -1,-0.2 -0.846 64.4-108.9-103.1 140.5 16.0 74.0 -28.0 83 84 A L + 0 0 62 -2,-0.4 -13,-1.9 48,-0.1 2,-0.3 -0.391 49.7 157.5 -66.8 137.2 14.4 72.4 -31.0 84 85 A L E -HI 69 130C 0 46,-2.4 46,-3.3 -15,-0.2 2,-0.3 -0.961 38.3-120.3-149.9 163.4 12.9 68.9 -30.5 85 86 A N E -H 68 0C 1 -17,-2.5 -17,-3.0 -2,-0.3 2,-0.4 -0.802 26.2-141.1-101.3 153.4 10.4 66.4 -31.9 86 87 A I E +H 67 0C 0 42,-0.3 16,-2.8 -2,-0.3 2,-0.4 -0.958 21.0 178.2-118.2 135.9 7.5 65.2 -29.8 87 88 A Q E -HJ 66 101C 25 -21,-2.5 -21,-2.6 -2,-0.4 2,-0.3 -0.994 33.1-120.1-137.5 131.2 6.3 61.6 -29.8 88 89 A F E -H 65 0C 0 12,-3.1 2,-1.6 -2,-0.4 -23,-0.3 -0.544 29.3-138.3 -69.4 134.1 3.7 59.8 -27.9 89 90 A A + 0 0 15 -25,-1.9 2,-0.3 -2,-0.3 -1,-0.1 -0.623 57.7 116.6-105.3 74.2 5.5 57.1 -26.1 90 91 A I - 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