==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-SEP-11 3TNE . COMPND 2 MOLECULE: SECRETED ASPARTIC PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA PARAPSILOSIS; . AUTHOR J.DOSTAL,J.BRYNDA,O.HRUSKOVA-HEIDINGSFELDOVA,P.PACHL,I.PICHO . 677 3 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27027.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 466 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 221 32.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 81 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 2 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 3 1 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 0 PARALLEL BRIDGES PER LADDER . 11 9 5 7 4 5 2 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 3 0 1 0 1 0 0 0 0 0 1 1 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 D 0 0 118 0, 0.0 153,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 175.4 -16.5 -9.0 -17.0 2 2 A S - 0 0 45 151,-0.1 2,-0.2 336,-0.1 173,-0.1 -0.905 360.0-175.6-110.8 140.0 -13.0 -7.6 -17.4 3 3 A I - 0 0 8 -2,-0.4 171,-1.3 171,-0.3 2,-0.5 -0.745 11.4-163.7-132.4 85.0 -9.9 -8.8 -15.5 4 4 A S E -A 173 0A 47 -2,-0.2 2,-0.4 169,-0.2 169,-0.3 -0.601 9.6-171.0 -67.8 117.8 -7.0 -6.5 -16.3 5 5 A L E -A 172 0A 10 167,-3.8 167,-2.3 -2,-0.5 2,-0.2 -0.915 21.9-117.7-108.7 141.3 -3.8 -8.3 -15.3 6 6 A S E -A 171 0A 61 -2,-0.4 2,-0.5 165,-0.2 11,-0.3 -0.469 18.2-147.6 -78.6 150.0 -0.5 -6.5 -15.4 7 7 A L E -A 170 0A 1 163,-2.5 163,-1.6 -2,-0.2 2,-0.5 -0.971 7.8-147.5-120.3 118.8 2.4 -7.6 -17.6 8 8 A I E -AB 169 15A 50 7,-3.3 7,-1.8 -2,-0.5 2,-1.3 -0.718 13.3-135.6 -88.7 126.0 5.9 -7.1 -16.4 9 9 A N E + B 0 14A 37 159,-2.1 5,-0.2 -2,-0.5 -1,-0.1 -0.688 31.3 169.8 -79.8 91.2 8.4 -6.4 -19.1 10 10 A E - 0 0 73 3,-1.9 -1,-0.2 -2,-1.3 4,-0.1 0.701 55.8-106.9 -76.8 -16.9 11.2 -8.7 -18.0 11 11 A G S S+ 0 0 33 2,-0.7 -1,-0.1 -3,-0.1 3,-0.0 -0.726 107.7 32.3 127.6 -81.5 13.0 -8.1 -21.4 12 12 A P S S+ 0 0 63 0, 0.0 2,-0.3 0, 0.0 294,-0.2 0.602 128.3 25.5 -75.5 -27.0 12.5 -11.4 -23.4 13 13 A S - 0 0 11 -5,-0.0 -3,-1.9 293,-0.0 -2,-0.7 -0.952 69.4-131.4-136.5 160.6 9.2 -12.3 -21.9 14 14 A Y E -B 9 0A 2 207,-0.4 17,-2.4 17,-0.3 2,-0.3 -0.970 31.0-170.6-110.7 122.9 6.2 -10.6 -20.3 15 15 A A E -BC 8 30A 0 -7,-1.8 -7,-3.3 -2,-0.5 2,-0.3 -0.852 11.7-157.3-112.5 151.4 5.0 -12.2 -17.0 16 16 A S E - C 0 29A 0 13,-2.8 13,-3.0 -2,-0.3 2,-0.5 -0.807 28.2-108.3-112.0 161.2 2.0 -11.7 -14.7 17 17 A K E - C 0 28A 106 -11,-0.3 2,-0.4 -2,-0.3 79,-0.3 -0.810 36.9-179.4 -85.5 127.4 1.6 -12.5 -11.0 18 18 A V E - C 0 27A 2 9,-4.2 9,-3.9 -2,-0.5 2,-0.4 -0.994 16.7-149.5-125.8 135.8 -0.5 -15.5 -10.3 19 19 A S E -DC 94 26A 19 75,-2.2 75,-2.6 -2,-0.4 2,-0.4 -0.890 19.3-165.4-101.8 135.5 -1.3 -16.8 -6.7 20 20 A V E > +DC 93 25A 0 5,-1.7 5,-1.9 -2,-0.4 73,-0.2 -0.982 39.8 10.8-131.7 136.4 -1.9 -20.6 -6.5 21 21 A G T > 5S- 0 0 1 71,-2.8 3,-0.5 -2,-0.4 70,-0.1 -0.454 97.5 -58.2 98.0-172.2 -3.4 -22.9 -3.8 22 22 A S T 3 5S+ 0 0 53 1,-0.2 -1,-0.2 -2,-0.1 42,-0.1 0.891 136.2 48.8 -73.4 -44.2 -5.4 -22.2 -0.6 23 23 A N T 3 5S- 0 0 81 -3,-0.1 -1,-0.2 40,-0.1 -2,-0.1 0.153 110.9-124.1 -85.5 18.8 -2.5 -20.0 0.9 24 24 A K T < 5 - 0 0 114 -3,-0.5 2,-0.4 1,-0.2 -3,-0.2 0.836 28.4-158.2 45.5 57.8 -2.3 -18.1 -2.4 25 25 A Q E < -C 20 0A 30 -5,-1.9 -5,-1.7 -6,-0.1 2,-0.8 -0.501 17.0-126.3 -69.1 120.2 1.4 -18.6 -3.1 26 26 A Q E +C 19 0A 108 -2,-0.4 2,-0.4 -7,-0.2 -7,-0.3 -0.583 32.6 176.2 -80.7 110.8 2.5 -15.9 -5.5 27 27 A Q E -C 18 0A 2 -9,-3.9 -9,-4.2 -2,-0.8 2,-0.7 -0.902 22.9-145.8-101.0 140.3 4.2 -17.1 -8.8 28 28 A T E +C 17 0A 32 28,-1.8 88,-0.4 -2,-0.4 2,-0.4 -0.924 32.7 178.4 -94.9 114.5 5.3 -14.7 -11.5 29 29 A V E -C 16 0A 1 -13,-3.0 -13,-2.8 -2,-0.7 88,-0.3 -0.917 32.9-103.1-125.4 153.5 4.7 -16.5 -14.7 30 30 A I E -Ce 15 117A 19 86,-2.4 88,-4.0 -2,-0.4 2,-0.6 -0.460 30.8-131.0 -61.5 134.1 5.1 -15.8 -18.3 31 31 A I E - e 0 118A 1 -17,-2.4 2,-0.5 86,-0.2 -17,-0.3 -0.827 31.5-168.8 -88.5 126.1 1.9 -15.1 -20.2 32 32 A D E + e 0 119A 10 86,-2.8 88,-2.5 -2,-0.6 3,-0.4 -0.923 33.4 175.7-132.4 103.5 2.0 -17.3 -23.3 33 33 A T S S+ 0 0 3 -2,-0.5 164,-0.4 86,-0.2 89,-0.2 0.499 87.9 65.1 -77.2 -7.0 -0.3 -17.2 -26.3 34 34 A G S S+ 0 0 22 87,-0.1 2,-0.3 162,-0.1 -1,-0.2 0.683 103.3 42.8 -85.1 -21.5 2.0 -19.9 -27.8 35 35 A S - 0 0 9 -3,-0.4 86,-1.7 83,-0.1 85,-0.7 -0.830 60.3-152.6-123.1 164.6 1.2 -22.7 -25.3 36 36 A S + 0 0 2 89,-0.5 2,-0.4 -2,-0.3 90,-0.2 0.266 68.4 87.0-117.5 5.9 -2.0 -23.9 -23.7 37 37 A D - 0 0 1 88,-0.2 82,-1.2 105,-0.1 2,-0.6 -0.924 60.1-148.5-120.3 139.7 -0.7 -25.2 -20.4 38 38 A F E +F 118 0A 2 -2,-0.4 68,-1.7 66,-0.3 2,-0.4 -0.913 27.7 167.1-102.4 111.9 -0.0 -23.4 -17.1 39 39 A W E -Fg 117 106A 0 78,-1.9 78,-1.3 -2,-0.6 2,-0.3 -0.963 15.1-161.3-129.2 146.9 2.9 -24.9 -15.1 40 40 A V E - g 0 107A 0 66,-1.6 68,-2.4 -2,-0.4 2,-0.2 -0.904 28.5 -99.2-124.3 154.4 4.8 -23.6 -12.1 41 41 A V E - g 0 108A 2 16,-0.3 18,-2.0 -2,-0.3 2,-0.3 -0.472 37.3-131.9 -63.9 132.9 8.2 -24.3 -10.5 42 42 A D E > -o 59 0B 15 66,-1.9 3,-1.5 16,-0.2 18,-0.2 -0.745 13.4-124.1 -91.0 145.8 8.0 -26.6 -7.5 43 43 A S E 3 S+ 0 0 27 16,-1.8 17,-0.1 -2,-0.3 -1,-0.1 0.869 110.5 44.4 -48.9 -48.4 9.9 -25.7 -4.3 44 44 A N E 3 S+ 0 0 145 15,-0.3 2,-0.3 2,-0.1 -1,-0.3 -0.136 89.2 124.5-100.7 37.1 11.8 -28.9 -4.2 45 45 A A E < - 0 0 1 -3,-1.5 2,-0.7 63,-0.1 65,-0.2 -0.714 59.8-127.1 -96.1 148.4 12.8 -29.0 -7.9 46 46 A Q E - g 0 110A 52 63,-1.9 65,-0.8 -2,-0.3 2,-0.3 -0.831 25.8-143.0 -89.6 115.8 16.2 -29.3 -9.5 47 47 A a E - g 0 111A 16 -2,-0.7 3,-0.2 63,-0.2 65,-0.2 -0.641 31.3 -95.2 -73.9 139.9 16.7 -26.5 -12.0 48 48 A G > - 0 0 5 63,-1.0 3,-1.9 -2,-0.3 2,-0.2 0.070 63.0 -60.7 -46.8 165.7 18.7 -27.5 -15.1 49 49 A K T 3 S- 0 0 92 1,-0.3 -1,-0.2 372,-0.1 372,-0.1 -0.349 121.6 -1.0 -61.7 118.6 22.4 -26.9 -15.3 50 50 A G T 3 S+ 0 0 89 1,-0.2 2,-0.4 -2,-0.2 -1,-0.3 0.534 104.2 119.5 82.8 10.2 23.2 -23.1 -15.0 51 51 A V < - 0 0 28 -3,-1.9 2,-0.9 -4,-0.1 -1,-0.2 -0.907 54.2-151.4-115.2 133.8 19.6 -22.0 -14.7 52 52 A D > + 0 0 72 -2,-0.4 3,-0.8 1,-0.1 4,-0.1 -0.652 29.8 160.1-102.3 80.3 17.9 -20.1 -11.8 53 53 A a T 3 + 0 0 0 -2,-0.9 3,-0.2 1,-0.2 -12,-0.2 0.435 62.8 58.9 -84.1 0.5 14.4 -21.3 -12.1 54 54 A K T > S+ 0 0 10 1,-0.1 3,-0.9 61,-0.1 -1,-0.2 0.405 75.8 87.9-111.8 2.3 13.2 -20.5 -8.6 55 55 A S T < S+ 0 0 74 -3,-0.8 -1,-0.1 59,-0.3 -2,-0.1 0.405 83.0 61.0 -87.2 3.3 13.8 -16.7 -8.3 56 56 A S T 3 S- 0 0 27 1,-0.3 -28,-1.8 58,-0.2 -1,-0.3 -0.073 125.5 -86.3-111.5 33.2 10.3 -15.9 -9.8 57 57 A G < - 0 0 30 -3,-0.9 -1,-0.3 -30,-0.2 -16,-0.3 0.241 46.6-122.1 79.1 154.9 8.7 -17.7 -6.8 58 58 A T - 0 0 34 -32,-0.1 2,-0.4 -18,-0.1 -16,-0.2 -0.753 8.4-118.9-131.8 171.8 7.9 -21.4 -6.3 59 59 A F B -o 42 0B 0 -18,-2.0 -16,-1.8 -2,-0.2 -15,-0.3 -0.961 13.7-172.1-125.0 127.3 5.1 -23.8 -5.5 60 60 A T >> - 0 0 38 -2,-0.4 3,-1.2 -18,-0.2 4,-0.6 -0.887 4.1-169.1-117.3 93.1 4.7 -26.1 -2.5 61 61 A P G >4 S+ 0 0 24 0, 0.0 3,-0.8 0, 0.0 6,-0.3 0.807 84.2 63.2 -51.5 -35.7 1.8 -28.6 -3.0 62 62 A S G 34 S+ 0 0 117 1,-0.2 -2,-0.0 3,-0.0 5,-0.0 0.778 97.1 55.9 -62.7 -30.9 1.9 -29.7 0.6 63 63 A S G <4 S+ 0 0 63 -3,-1.2 2,-0.6 1,-0.1 -1,-0.2 0.699 96.0 76.3 -74.3 -20.8 1.1 -26.2 2.0 64 64 A S X< - 0 0 7 -3,-0.8 3,-0.7 -4,-0.6 -1,-0.1 -0.846 60.0-166.0 -99.3 120.2 -2.2 -26.0 -0.0 65 65 A S T 3 S+ 0 0 110 -2,-0.6 -1,-0.1 1,-0.2 -3,-0.0 0.524 89.2 56.6 -81.7 -8.0 -5.2 -28.0 1.3 66 66 A S T 3 S+ 0 0 36 -5,-0.1 2,-0.3 26,-0.1 -1,-0.2 0.554 79.5 118.0 -91.2 -12.7 -7.1 -27.6 -2.0 67 67 A Y < - 0 0 32 -3,-0.7 2,-0.4 -6,-0.3 24,-0.2 -0.405 44.1-172.2 -66.9 116.6 -4.3 -29.2 -4.0 68 68 A K E -H 90 0A 135 22,-3.0 22,-2.4 -2,-0.3 2,-0.5 -0.906 14.0-140.2-109.5 138.6 -5.4 -32.4 -5.7 69 69 A N E -H 89 0A 101 -2,-0.4 20,-0.3 20,-0.2 19,-0.0 -0.846 10.8-167.8 -99.5 126.7 -2.9 -34.7 -7.5 70 70 A L E - 0 0 69 18,-1.7 19,-0.2 -2,-0.5 -1,-0.1 0.828 28.7-138.6 -77.5 -32.6 -3.9 -36.3 -10.8 71 71 A G E + 0 0 35 17,-1.2 2,-0.4 1,-0.3 18,-0.1 0.726 59.0 128.4 75.2 22.2 -0.9 -38.7 -10.8 72 72 A A E - 0 0 19 16,-0.4 16,-3.2 399,-0.0 -1,-0.3 -0.916 61.8-113.1-108.8 140.2 -0.3 -38.2 -14.6 73 73 A A E -H 87 0A 8 -2,-0.4 2,-0.4 14,-0.2 14,-0.3 -0.345 27.0-150.1 -69.2 149.6 3.1 -37.3 -15.9 74 74 A F E +H 86 0A 1 12,-2.5 12,-2.1 33,-0.1 2,-0.3 -0.976 21.9 160.7-124.1 139.8 3.8 -33.9 -17.5 75 75 A T E +H 85 0A 24 -2,-0.4 2,-0.3 52,-0.4 54,-0.2 -0.934 3.7 167.7-163.6 134.3 6.3 -32.9 -20.2 76 76 A I E -H 84 0A 19 8,-1.6 8,-1.6 -2,-0.3 2,-0.4 -0.976 16.1-155.9-145.6 147.5 6.6 -30.1 -22.6 77 77 A R E -H 83 0A 121 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.996 14.3-144.8-131.7 133.1 9.3 -28.8 -24.9 78 78 A Y > - 0 0 31 4,-3.3 3,-2.4 -2,-0.4 -43,-0.0 -0.502 30.1-102.9 -97.9 160.7 9.6 -25.2 -26.1 79 79 A G T 3 S+ 0 0 74 1,-0.3 -1,-0.1 -2,-0.2 144,-0.0 0.692 119.2 51.5 -55.1 -22.6 10.8 -23.9 -29.4 80 80 A D T 3 S- 0 0 92 2,-0.1 -1,-0.3 306,-0.0 3,-0.1 0.391 124.1 -95.6 -97.4 5.8 14.2 -22.9 -28.0 81 81 A G S < S+ 0 0 1 -3,-2.4 -2,-0.1 1,-0.4 31,-0.1 0.092 80.2 135.8 101.2 -21.6 15.0 -26.3 -26.4 82 82 A S - 0 0 6 306,-0.1 -4,-3.3 -5,-0.1 -1,-0.4 -0.324 31.4-179.0 -58.4 142.9 13.8 -25.5 -22.9 83 83 A T E -H 77 0A 6 -6,-0.3 29,-0.7 -3,-0.1 30,-0.4 -0.800 15.3-156.4-132.5 177.1 11.8 -28.4 -21.5 84 84 A S E -HI 76 111A 0 -8,-1.6 -8,-1.6 -2,-0.3 2,-0.4 -0.869 4.6-168.2-163.0 125.8 9.9 -29.0 -18.3 85 85 A Q E +HI 75 110A 2 25,-2.6 25,-1.6 -2,-0.3 24,-1.1 -0.940 31.5 107.3-120.5 142.4 9.0 -32.2 -16.6 86 86 A G E -HI 74 108A 0 -12,-2.1 -12,-2.5 -2,-0.4 2,-0.3 -0.839 55.9 -60.0-176.1-142.4 6.7 -32.7 -13.7 87 87 A T E -HI 73 107A 20 20,-2.7 20,-3.0 -14,-0.3 2,-0.2 -0.953 36.0-114.9-140.5 143.8 3.2 -33.9 -12.6 88 88 A W E + I 0 106A 0 -16,-3.2 -18,-1.7 -2,-0.3 -17,-1.2 -0.576 46.5 146.3 -81.8 140.8 -0.5 -33.1 -13.3 89 89 A G E -HI 69 105A 0 16,-2.4 16,-0.9 -20,-0.3 2,-0.3 -0.770 35.3-122.6-153.5-171.3 -2.6 -31.7 -10.5 90 90 A K E +HI 68 104A 83 -22,-2.4 -22,-3.0 14,-0.3 2,-0.3 -0.984 35.9 131.1-150.2 146.0 -5.6 -29.3 -9.6 91 91 A D E - I 0 103A 2 12,-1.3 12,-2.4 -2,-0.3 2,-0.4 -0.985 52.8 -56.4-176.4 178.1 -6.0 -26.3 -7.3 92 92 A T E - 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