==== 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 17-AUG-07 2QZX . COMPND 2 MOLECULE: CANDIDAPEPSIN-5; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA ALBICANS; . AUTHOR J.H.LEE,E.RUGE,C.BORELLI,K.MASKOS,R.HUBER . 694 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28748.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 499 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 237 34.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 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 . 94 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 5.0 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 4 0 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 . 9 9 4 8 2 8 2 2 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 . 2 0 2 0 0 2 0 0 0 0 0 0 2 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 G 0 0 75 0, 0.0 173,-0.1 0, 0.0 171,-0.1 0.000 360.0 360.0 360.0 148.0 9.5 6.5 11.1 2 2 A P - 0 0 51 0, 0.0 2,-0.9 0, 0.0 171,-0.2 -0.318 360.0-136.4 -57.7 132.6 10.2 8.5 14.3 3 3 A V E -A 172 0A 7 169,-2.0 169,-1.9 2,-0.0 2,-0.5 -0.808 13.6-156.4 -97.3 101.9 12.5 11.4 13.6 4 4 A A E -A 171 0A 43 -2,-0.9 2,-0.4 167,-0.2 167,-0.2 -0.657 14.2-171.4 -77.7 124.3 15.2 11.6 16.3 5 5 A V E -A 170 0A 6 165,-2.2 165,-2.0 -2,-0.5 2,-0.3 -0.971 20.0-125.2-121.8 130.0 16.5 15.2 16.5 6 6 A T E -A 169 0A 60 -2,-0.4 11,-0.4 163,-0.2 2,-0.4 -0.556 20.1-150.0 -77.1 134.3 19.5 16.3 18.5 7 7 A L E -A 168 0A 0 161,-2.6 161,-2.0 -2,-0.3 2,-0.5 -0.844 4.3-147.3-104.0 137.1 19.0 19.1 21.0 8 8 A H E -AB 167 15A 60 7,-2.8 7,-2.2 -2,-0.4 2,-0.8 -0.912 11.5-136.5-108.1 124.8 21.8 21.4 21.9 9 9 A N E + B 0 14A 33 157,-2.3 5,-0.2 -2,-0.5 -2,-0.0 -0.694 26.1 173.2 -80.7 111.1 22.0 22.9 25.4 10 10 A E - 0 0 83 3,-2.6 -1,-0.1 -2,-0.8 4,-0.1 0.031 55.4-103.0-107.1 24.8 22.8 26.5 25.1 11 11 A A S S+ 0 0 68 2,-0.2 3,-0.1 1,-0.2 -2,-0.1 0.260 114.5 36.5 78.1 -9.9 22.4 27.3 28.8 12 12 A I S S+ 0 0 64 1,-0.5 2,-0.3 296,-0.0 -1,-0.2 0.246 127.2 3.5-149.9 2.0 19.0 29.0 28.6 13 13 A T - 0 0 9 -5,-0.1 -3,-2.6 209,-0.1 -1,-0.5 -0.971 69.7-106.3-175.2 174.6 17.3 26.9 25.9 14 14 A Y E -B 9 0A 4 17,-0.3 17,-2.5 205,-0.3 2,-0.2 -0.981 32.7-164.2-125.5 122.8 17.7 23.9 23.6 15 15 A T E -BC 8 30A 0 -7,-2.2 -7,-2.8 -2,-0.5 2,-0.3 -0.651 5.0-158.1-106.9 160.8 18.3 24.3 19.9 16 16 A A E - C 0 29A 2 13,-2.9 13,-2.6 -2,-0.2 2,-0.5 -0.947 20.9-117.5-134.3 154.5 18.1 22.1 16.9 17 17 A D E + C 0 28A 88 -11,-0.4 85,-0.6 -2,-0.3 2,-0.3 -0.812 36.6 169.0 -97.5 129.2 19.7 22.1 13.4 18 18 A I E -DC 101 27A 3 9,-2.4 9,-2.3 -2,-0.5 2,-0.3 -0.874 25.0-136.8-131.1 164.3 17.5 22.4 10.4 19 19 A T E -DC 100 26A 36 81,-2.2 81,-2.5 -2,-0.3 2,-0.4 -0.906 16.9-162.2-120.3 151.6 18.0 23.1 6.7 20 20 A V E > +DC 99 25A 0 5,-1.5 5,-2.6 -2,-0.3 79,-0.2 -0.998 46.5 9.5-138.7 133.9 15.9 25.5 4.6 21 21 A G T > 5S- 0 0 0 77,-2.1 3,-1.3 -2,-0.4 49,-0.1 -0.205 95.2 -65.3 93.7 173.9 15.6 25.8 0.8 22 22 A S T 3 5S+ 0 0 49 1,-0.3 -1,-0.2 2,-0.1 48,-0.1 0.733 136.5 53.8 -72.2 -21.6 16.7 23.7 -2.1 23 23 A D T 3 5S- 0 0 68 -3,-0.2 -1,-0.3 46,-0.0 3,-0.2 0.276 110.6-126.9 -94.6 10.3 20.3 24.5 -1.1 24 24 A N T < 5 - 0 0 82 -3,-1.3 -3,-0.2 1,-0.2 2,-0.1 0.902 27.1-154.1 44.2 56.5 19.6 23.3 2.4 25 25 A Q E < -C 20 0A 27 -5,-2.6 -5,-1.5 1,-0.1 2,-0.6 -0.404 15.1-124.4 -61.0 127.7 20.8 26.4 4.1 26 26 A K E +C 19 0A 178 -7,-0.2 2,-0.3 -3,-0.2 38,-0.3 -0.670 39.5 164.5 -83.4 117.6 21.9 25.5 7.6 27 27 A L E -C 18 0A 4 -9,-2.3 -9,-2.4 -2,-0.6 2,-0.5 -0.928 27.3-143.4-127.5 153.2 20.2 27.4 10.4 28 28 A N E +C 17 0A 21 34,-2.4 94,-0.5 -2,-0.3 2,-0.3 -0.983 27.6 178.4-118.0 129.0 20.1 26.6 14.1 29 29 A V E -C 16 0A 0 -13,-2.6 -13,-2.9 -2,-0.5 2,-0.3 -0.936 33.0-100.7-135.7 155.9 16.9 27.4 16.0 30 30 A I E -Ce 15 123A 3 92,-2.6 94,-3.5 -2,-0.3 2,-0.7 -0.552 32.7-132.4 -73.2 126.1 15.3 27.2 19.4 31 31 A V E - e 0 124A 4 -17,-2.5 2,-0.5 -2,-0.3 -17,-0.3 -0.730 34.0-179.4 -81.4 113.6 12.9 24.2 19.9 32 32 A D E > + e 0 125A 0 92,-2.1 94,-1.8 -2,-0.7 3,-1.0 -0.902 31.2 176.6-128.5 109.7 9.8 25.8 21.4 33 33 A T T 3 S+ 0 0 3 -2,-0.5 162,-0.3 1,-0.2 95,-0.2 0.688 81.7 74.9 -75.2 -17.7 6.7 23.9 22.4 34 34 A G T 3 S+ 0 0 16 93,-0.1 656,-2.6 -3,-0.1 2,-0.3 0.298 100.9 35.7 -79.0 7.5 5.4 27.3 23.8 35 35 A S < - 0 0 5 -3,-1.0 92,-2.2 654,-0.2 91,-0.9 -0.916 68.6-142.9-147.7 169.6 4.7 28.7 20.3 36 36 A S + 0 0 5 95,-0.4 2,-0.4 -2,-0.3 96,-0.2 0.518 68.2 79.6-120.1 -5.4 3.4 27.2 17.1 37 37 A D - 0 0 2 94,-0.2 88,-1.1 103,-0.1 2,-0.5 -0.869 62.8-139.7-113.7 141.5 5.2 28.9 14.3 38 38 A L E +F 124 0A 6 -2,-0.4 74,-2.7 72,-0.3 2,-0.3 -0.787 29.5 169.8 -91.6 128.6 8.7 28.4 12.8 39 39 A W E -Fg 123 112A 0 84,-1.7 84,-1.4 -2,-0.5 74,-0.2 -0.997 13.0-169.2-140.8 143.7 10.5 31.5 11.9 40 40 A I E - g 0 113A 0 72,-2.4 74,-1.6 -2,-0.3 24,-0.1 -0.979 32.8-100.1-131.5 143.6 14.1 32.1 10.8 41 41 A P E - g 0 114A 3 0, 0.0 24,-2.4 0, 0.0 74,-0.2 -0.325 37.9-119.3 -63.5 141.9 16.1 35.4 10.4 42 42 A D E > -n 65 0B 30 72,-2.9 3,-2.3 22,-0.2 24,-0.2 -0.450 31.4-102.9 -76.8 156.3 16.5 36.7 6.9 43 43 A S E 3 S+ 0 0 31 22,-2.4 23,-0.1 1,-0.3 -1,-0.1 0.802 126.4 40.3 -50.0 -30.1 20.0 37.1 5.6 44 44 A N E 3 S+ 0 0 127 21,-0.3 -1,-0.3 2,-0.1 -2,-0.1 -0.194 86.4 157.6-113.1 40.7 19.5 40.9 6.2 45 45 A V E < - 0 0 13 -3,-2.3 2,-0.8 1,-0.1 71,-0.2 -0.261 41.5-131.7 -63.5 150.9 17.7 40.7 9.5 46 46 A I E - g 0 116A 98 69,-2.7 71,-1.6 13,-0.1 2,-0.5 -0.889 21.7-159.8-106.2 99.5 17.7 43.7 11.8 47 47 A a E - g 0 117A 17 -2,-0.8 71,-0.2 69,-0.2 11,-0.1 -0.701 5.5-159.5 -81.4 122.9 18.6 42.3 15.2 48 48 A I - 0 0 54 69,-2.4 2,-0.2 -2,-0.5 8,-0.0 -0.866 21.8-113.1-103.7 138.7 17.5 44.8 17.9 49 49 A P + 0 0 89 0, 0.0 3,-0.1 0, 0.0 70,-0.1 -0.456 42.1 159.8 -71.6 139.6 19.1 44.5 21.3 50 50 A K + 0 0 71 -2,-0.2 69,-0.1 68,-0.1 2,-0.0 0.591 66.5 49.9-122.1 -44.0 16.9 43.4 24.2 51 51 A W S S- 0 0 110 67,-0.1 2,-0.6 1,-0.1 3,-0.3 -0.148 100.3 -91.4 -84.4-173.7 19.5 42.3 26.7 52 52 A R S S+ 0 0 232 1,-0.2 3,-0.1 -3,-0.1 -1,-0.1 -0.916 109.6 24.7-107.9 113.5 22.6 44.3 27.7 53 53 A G S S+ 0 0 75 -2,-0.6 2,-0.4 1,-0.3 -1,-0.2 0.328 72.9 157.7 118.1 -5.4 25.6 43.5 25.5 54 54 A D - 0 0 28 -3,-0.3 -1,-0.3 1,-0.1 5,-0.0 -0.367 32.2-148.1 -56.6 109.1 23.8 42.3 22.4 55 55 A K > - 0 0 144 -2,-0.4 3,-0.6 -3,-0.1 -1,-0.1 0.347 35.9 -61.8 -61.7-160.7 26.4 42.9 19.7 56 56 A G T 3 S- 0 0 60 1,-0.2 2,-1.1 2,-0.1 3,-0.2 0.920 120.6 -1.6 -54.1-101.0 25.7 43.7 16.1 57 57 A D T > S+ 0 0 102 1,-0.2 3,-1.4 2,-0.1 -1,-0.2 -0.482 77.2 154.6 -95.4 65.3 23.7 41.0 14.4 58 58 A F G X + 0 0 5 -2,-1.1 3,-1.0 -3,-0.6 -1,-0.2 0.777 66.8 61.4 -61.1 -28.2 23.6 38.6 17.4 59 59 A a G 3 S+ 0 0 1 -3,-0.2 3,-0.3 1,-0.2 63,-0.3 0.599 99.7 51.6 -80.2 -9.9 20.4 37.0 16.1 60 60 A K G X S+ 0 0 56 -3,-1.4 3,-1.4 1,-0.2 -1,-0.2 0.207 75.8 107.8-108.4 18.2 21.8 35.7 12.9 61 61 A S T < S+ 0 0 88 -3,-1.0 -1,-0.2 59,-0.3 -2,-0.1 0.548 77.8 52.4 -69.1 -8.6 24.7 34.0 14.7 62 62 A A T 3 S- 0 0 19 1,-0.6 -34,-2.4 -3,-0.3 -1,-0.3 -0.018 127.5 -78.1-116.6 28.3 23.1 30.6 14.0 63 63 A G < - 0 0 25 -3,-1.4 -1,-0.6 -36,-0.2 2,-0.3 -0.391 47.0-129.2 101.4 175.9 22.7 31.1 10.2 64 64 A S - 0 0 31 -38,-0.3 2,-0.4 -2,-0.1 -22,-0.2 -0.963 15.6-109.4-158.2 167.3 20.2 33.1 8.2 65 65 A Y B -n 42 0B 0 -24,-2.4 -22,-2.4 -2,-0.3 -21,-0.3 -0.905 19.0-175.8-114.6 130.6 17.9 32.6 5.2 66 66 A S > - 0 0 35 -2,-0.4 3,-1.9 -24,-0.2 4,-0.5 -0.868 9.3-164.4-122.3 96.8 18.1 34.0 1.7 67 67 A P G > S+ 0 0 15 0, 0.0 3,-1.9 0, 0.0 6,-0.4 0.835 85.6 69.2 -45.9 -37.1 15.1 33.0 -0.3 68 68 A A G 3 S+ 0 0 95 1,-0.3 5,-0.0 -3,-0.1 -3,-0.0 0.811 94.3 51.4 -56.1 -36.0 17.0 34.0 -3.4 69 69 A S G < S+ 0 0 59 -3,-1.9 2,-0.7 1,-0.1 -1,-0.3 0.539 95.2 87.6 -80.9 -3.4 19.5 31.1 -3.2 70 70 A S X - 0 0 4 -3,-1.9 3,-1.9 -4,-0.5 -1,-0.1 -0.850 60.4-163.8-103.7 110.4 16.6 28.6 -2.9 71 71 A R T 3 S+ 0 0 215 -2,-0.7 -1,-0.2 1,-0.3 -3,-0.0 0.728 94.9 46.8 -58.2 -22.5 15.3 27.4 -6.3 72 72 A T T 3 S+ 0 0 38 -3,-0.1 -1,-0.3 26,-0.1 36,-0.1 0.288 81.9 124.4-107.5 11.0 12.2 26.3 -4.4 73 73 A S < - 0 0 41 -3,-1.9 2,-0.3 -6,-0.4 24,-0.2 -0.263 38.5-166.3 -68.7 160.3 11.5 29.3 -2.2 74 74 A Q E -H 96 0A 102 22,-0.8 22,-1.0 0, 0.0 2,-0.3 -0.757 13.8-145.9-156.2 103.2 8.0 30.9 -2.4 75 75 A N E -H 95 0A 55 -2,-0.3 20,-0.2 20,-0.2 19,-0.0 -0.528 6.8-164.4 -69.3 126.2 7.0 34.3 -1.0 76 76 A L E - 0 0 45 18,-2.4 -1,-0.1 -2,-0.3 19,-0.1 0.352 30.3-130.2 -93.6 3.2 3.4 34.1 0.2 77 77 A N E + 0 0 141 17,-0.3 2,-0.4 1,-0.2 18,-0.1 0.887 66.0 123.7 47.3 50.5 3.1 37.9 0.3 78 78 A T E - 0 0 57 16,-0.4 16,-2.7 2,-0.0 -2,-0.2 -0.982 59.5-125.6-142.3 125.7 1.7 37.9 3.9 79 79 A R E -H 93 0A 217 -2,-0.4 2,-0.4 14,-0.2 14,-0.2 -0.360 22.6-152.8 -71.2 149.4 3.1 39.8 6.9 80 80 A F E +H 92 0A 5 12,-2.9 12,-1.9 33,-0.1 2,-0.3 -0.976 15.2 175.2-126.5 138.2 3.9 37.8 10.0 81 81 A D E +H 91 0A 80 -2,-0.4 2,-0.3 52,-0.2 10,-0.2 -0.997 3.1 165.7-141.4 144.3 4.0 39.0 13.6 82 82 A I E -H 90 0A 10 8,-1.3 8,-2.0 -2,-0.3 2,-0.3 -0.971 13.4-162.7-158.7 142.7 4.6 37.3 16.9 83 83 A K E -H 89 0A 129 -2,-0.3 608,-1.1 6,-0.2 2,-0.3 -0.868 11.5-149.6-123.0 159.6 5.3 38.4 20.5 84 84 A Y B > -O 690 0C 3 4,-2.0 3,-2.1 -2,-0.3 606,-0.3 -0.875 29.1-105.6-129.6 161.2 6.7 36.3 23.4 85 85 A G T 3 S+ 0 0 44 604,-3.5 604,-0.2 -2,-0.3 605,-0.1 0.891 116.5 58.1 -50.0 -48.6 6.3 36.3 27.2 86 86 A D T 3 S- 0 0 30 602,-1.8 -1,-0.3 603,-0.2 3,-0.1 0.444 120.3-108.4 -65.4 1.6 9.8 37.8 27.8 87 87 A G S < S+ 0 0 55 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.258 78.8 127.9 91.1 -14.4 8.7 40.7 25.7 88 88 A S - 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