==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-FEB-11 3QVI . COMPND 2 MOLECULE: HISTO-ASPARTIC PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR P.BHAUMIK,A.GUSTCHINA,A.WLODAWER . 1307 8 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50435.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 924 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 412 31.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 19 1.5 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 . 3 0.2 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 . 142 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.1 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 9 0 3 4 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 8 8 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 . 10 14 8 16 3 14 5 1 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 0 3 4 2 2 1 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 0 A E 0 0 177 0, 0.0 2,-0.2 0, 0.0 496,-0.0 0.000 360.0 360.0 360.0-157.1 25.4 27.3 20.1 2 1 A F - 0 0 82 494,-0.1 2,-0.5 1,-0.0 493,-0.1 -0.781 360.0 -67.8-135.0 168.3 27.0 26.8 16.6 3 2 A D B -A 494 0A 7 491,-0.8 491,-2.2 -2,-0.2 493,-0.1 -0.418 53.0-178.1 -61.0 108.7 26.4 26.5 12.9 4 3 A N - 0 0 35 -2,-0.5 2,-0.3 489,-0.2 415,-0.3 -0.390 10.6-169.7 -92.6 176.3 24.6 23.2 12.2 5 4 A V - 0 0 19 -2,-0.1 487,-2.2 413,-0.1 2,-0.2 -0.832 27.5-109.5-162.7 142.8 23.5 21.7 8.9 6 5 A E B -B 491 0A 80 -2,-0.3 337,-0.7 485,-0.2 2,-0.4 -0.526 22.3-156.9 -76.6 137.5 21.3 18.7 8.2 7 6 A L E -G 342 0B 1 483,-1.7 335,-0.2 482,-0.4 2,-0.2 -0.929 18.8-173.3-111.1 137.0 22.7 15.5 6.9 8 7 A K E - 0 0 66 333,-1.5 331,-1.3 -2,-0.4 333,-0.4 -0.700 26.2 -84.3-126.3 175.9 20.3 13.1 5.1 9 8 A D E -G 338 0B 41 329,-0.2 2,-0.9 -2,-0.2 329,-0.2 -0.435 43.2-106.9 -79.2 153.2 20.1 9.6 3.5 10 9 A L - 0 0 32 327,-0.9 -1,-0.1 -2,-0.1 434,-0.0 -0.760 46.8-106.1 -80.7 110.3 21.2 8.9 0.0 11 10 A A + 0 0 28 -2,-0.9 2,-0.2 1,-0.1 151,-0.1 -0.092 55.3 161.7 -34.4 104.6 17.9 8.3 -1.9 12 11 A N - 0 0 77 323,-0.2 323,-0.7 149,-0.1 -1,-0.1 -0.656 24.4-152.8-139.4 82.0 17.8 4.6 -2.4 13 12 A V E +O 334 0C 5 -2,-0.2 321,-0.3 321,-0.2 2,-0.2 -0.258 23.9 159.0 -62.3 136.3 14.2 3.2 -3.3 14 13 A L E - 0 0 9 319,-2.2 2,-2.1 2,-0.2 319,-0.3 -0.755 57.7 -70.0-138.9-174.8 13.3 -0.4 -2.4 15 14 A S E S+ 0 0 2 199,-0.5 17,-2.3 -2,-0.2 2,-0.4 -0.411 87.8 121.3 -83.8 68.8 10.0 -2.5 -1.8 16 15 A F E +OP 333 31C 4 -2,-2.1 317,-3.4 317,-0.5 2,-0.3 -0.990 31.6 136.3-136.1 124.9 9.2 -0.7 1.3 17 16 A G E - P 0 30C 0 13,-2.5 13,-3.2 -2,-0.4 2,-0.3 -0.971 47.4 -76.6-158.6 176.5 5.9 1.2 1.6 18 17 A E E + P 0 29C 73 313,-0.5 75,-0.3 -2,-0.3 2,-0.3 -0.613 35.8 171.3 -84.1 143.1 2.9 2.0 3.7 19 18 A A E - P 0 28C 2 9,-1.6 9,-2.1 -2,-0.3 2,-0.3 -0.968 20.5-135.6-143.5 157.2 -0.2 -0.1 4.4 20 19 A K E -QP 91 27C 74 71,-2.8 71,-2.8 -2,-0.3 2,-0.3 -0.833 9.9-159.2-117.5 146.4 -3.2 0.4 6.9 21 20 A L E > +QP 90 26C 0 5,-2.3 5,-2.9 -2,-0.3 3,-0.2 -0.973 53.9 12.3-125.2 146.9 -5.1 -1.9 9.3 22 21 A G T > 5S- 0 0 3 67,-2.3 3,-1.5 -2,-0.3 69,-0.1 0.150 94.5 -75.3 80.1 163.4 -8.5 -1.6 11.0 23 22 A D T 3 5S+ 0 0 79 1,-0.3 -1,-0.2 2,-0.1 39,-0.1 0.510 131.5 60.7 -73.9 -3.0 -11.3 0.8 10.0 24 23 A N T 3 5S- 0 0 82 -3,-0.2 -1,-0.3 2,-0.0 -2,-0.1 0.172 113.2-117.4-103.1 16.6 -9.4 3.6 11.8 25 24 A G T < 5 - 0 0 22 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.850 29.1-161.6 53.7 51.4 -6.4 3.1 9.4 26 25 A Q E < -P 21 0C 26 -5,-2.9 -5,-2.3 -4,-0.1 2,-0.3 -0.517 21.3-140.2 -60.7 114.3 -3.5 2.1 11.7 27 26 A K E +P 20 0C 124 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.627 24.7 177.8 -87.8 140.2 -0.5 2.9 9.5 28 27 A F E -P 19 0C 1 -9,-2.1 -9,-1.6 -2,-0.3 2,-0.7 -0.971 32.6-123.5-138.9 148.7 2.7 0.7 9.2 29 28 A N E -P 18 0C 26 -2,-0.3 91,-2.8 -11,-0.2 92,-1.6 -0.889 42.3-170.6 -90.1 116.6 5.9 0.7 7.2 30 29 A F E -Pr 17 121C 0 -13,-3.2 -13,-2.5 -2,-0.7 2,-0.8 -0.863 31.5-135.4-112.7 142.8 6.0 -2.6 5.5 31 30 A L E -Pr 16 122C 11 90,-2.2 92,-2.4 -2,-0.4 2,-1.0 -0.889 30.3-138.1 -81.9 110.5 8.6 -4.5 3.5 32 31 A F E - r 0 123C 1 -17,-2.3 2,-0.6 -2,-0.8 92,-0.2 -0.676 31.1-157.9 -78.7 105.1 6.4 -5.6 0.6 33 32 A H E > - r 0 124C 0 90,-1.7 92,-3.1 -2,-1.0 3,-1.1 -0.750 32.8-173.9-110.5 113.4 7.8 -9.0 0.5 34 33 A T T 3 S+ 0 0 0 -2,-0.6 158,-0.5 1,-0.3 178,-0.1 0.590 90.4 51.4 -82.4 -3.3 7.8 -11.4 -2.5 35 34 A A T 3 S+ 0 0 10 91,-0.1 2,-0.3 156,-0.1 -1,-0.3 0.005 98.9 69.0-124.0 27.9 9.3 -14.2 -0.4 36 35 A S < - 0 0 4 -3,-1.1 90,-1.9 87,-0.1 89,-1.0 -0.993 58.0-159.6-137.9 145.2 7.0 -14.2 2.6 37 36 A S + 0 0 8 93,-0.5 2,-0.3 -2,-0.3 98,-0.1 0.138 66.6 63.0-112.6 16.4 3.3 -15.3 2.6 38 37 A N S S- 0 0 3 93,-0.1 86,-2.0 99,-0.1 2,-0.5 -0.938 75.9-121.7-126.9 161.6 1.8 -13.7 5.7 39 38 A V E -S 123 0C 0 61,-0.4 63,-2.7 -2,-0.3 2,-0.4 -0.914 33.1-168.2 -94.6 131.3 1.3 -10.2 6.8 40 39 A W E +St 122 102C 3 82,-2.9 82,-0.8 -2,-0.5 63,-0.2 -0.981 10.6 170.0-122.0 137.7 3.2 -9.6 10.1 41 40 A V E - t 0 103C 0 61,-2.8 63,-4.2 -2,-0.4 2,-0.3 -0.977 38.8 -98.4-148.5 146.1 2.7 -6.6 12.2 42 41 A P E - t 0 104C 0 0, 0.0 15,-2.5 0, 0.0 2,-0.2 -0.555 39.0-132.1 -69.6 132.1 3.8 -5.6 15.8 43 42 A S B > -x 57 0D 0 61,-3.3 3,-1.6 -2,-0.3 15,-0.2 -0.561 13.3-130.5 -78.4 147.6 1.1 -6.0 18.5 44 43 A I T 3 S+ 0 0 85 13,-2.4 -1,-0.1 1,-0.2 14,-0.1 0.781 115.2 59.9 -56.3 -22.7 0.3 -3.3 20.9 45 44 A K T 3 S+ 0 0 116 12,-0.3 -1,-0.2 59,-0.1 2,-0.1 0.407 74.5 125.1 -88.5 -4.6 0.7 -6.4 23.2 46 45 A a < - 0 0 14 -3,-1.6 60,-0.2 58,-0.3 59,-0.1 -0.395 43.6-164.0 -61.6 132.2 4.3 -7.2 22.3 47 46 A T + 0 0 135 58,-1.7 2,-0.2 -2,-0.1 -1,-0.1 0.249 51.0 111.4-101.1 11.7 6.6 -7.3 25.3 48 47 A S - 0 0 15 57,-0.1 3,-0.3 1,-0.1 4,-0.3 -0.582 69.9-134.6 -91.1 149.4 9.9 -7.1 23.4 49 48 A E S > S+ 0 0 94 -2,-0.2 3,-1.0 1,-0.2 4,-0.4 0.788 108.4 65.6 -63.0 -33.4 12.4 -4.2 23.5 50 49 A S T 3 S+ 0 0 9 57,-0.4 3,-0.5 1,-0.2 4,-0.3 0.909 98.3 52.8 -49.5 -47.5 12.5 -4.7 19.7 51 50 A a T > S+ 0 0 0 -3,-0.3 3,-0.6 1,-0.2 -1,-0.2 0.540 86.9 89.2 -67.7 -11.9 8.8 -3.6 19.5 52 51 A E T < S+ 0 0 53 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.1 0.921 88.8 38.4 -59.2 -51.9 9.4 -0.3 21.4 53 52 A S T 3 S+ 0 0 53 -3,-0.5 -1,-0.2 -4,-0.4 -2,-0.1 0.645 105.5 92.9 -75.8 -10.2 10.2 2.2 18.6 54 53 A K S < S- 0 0 15 -3,-0.6 2,-0.2 -4,-0.3 66,-0.1 -0.203 81.6 -95.7 -90.2 165.1 7.7 0.7 16.2 55 54 A N - 0 0 76 -26,-0.1 2,-0.3 -2,-0.0 -1,-0.1 -0.571 44.8-151.4 -68.9 141.4 4.1 1.2 15.0 56 55 A H - 0 0 57 -2,-0.2 2,-0.6 -15,-0.1 -13,-0.2 -0.861 13.8-128.7-119.5 152.3 1.6 -1.2 16.7 57 56 A Y B -x 43 0D 0 -15,-2.5 -13,-2.4 -2,-0.3 2,-0.6 -0.894 22.1-172.1 -97.0 125.3 -1.7 -2.8 15.9 58 57 A D > - 0 0 30 -2,-0.6 3,-1.9 -15,-0.2 4,-0.1 -0.902 7.4-170.4-121.0 97.2 -4.3 -2.2 18.6 59 58 A S G > S+ 0 0 17 -2,-0.6 3,-2.0 1,-0.3 6,-0.3 0.830 82.3 67.3 -58.9 -33.5 -7.4 -4.3 17.9 60 59 A S G 3 S+ 0 0 66 1,-0.3 -1,-0.3 3,-0.0 3,-0.0 0.673 95.7 56.9 -64.0 -15.3 -9.4 -2.5 20.6 61 60 A K G < S+ 0 0 89 -3,-1.9 2,-0.5 1,-0.1 -1,-0.3 0.375 95.3 80.2 -95.2 7.3 -9.3 0.7 18.5 62 61 A S X - 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