==== 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 24-APR-01 1IIQ . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.DOHNALEK,J.HASEK,J.DUSKOVA,H.PETROKOVA,M.HRADILEK,M.SOUCEK . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 21 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 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 0 RESIDUES PER ALPHA HELIX . 0 4 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 . 2 3 2 0 0 2 2 2 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 1 0 0 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 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 P 0 0 85 0, 0.0 198,-1.9 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 162.7 29.3 39.3 5.0 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.951 360.0-161.2-106.5 119.1 29.3 36.9 2.1 3 3 A I E -A 197 0A 30 194,-3.1 194,-2.4 -2,-0.6 2,-0.1 -0.897 6.6-147.6-104.5 117.7 28.3 33.5 3.3 4 4 A T - 0 0 63 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.327 9.7-136.9 -77.3 167.3 29.2 30.6 1.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.148 75.5 105.5-113.4 20.6 27.0 27.5 0.9 6 6 A W S S+ 0 0 173 2,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.823 95.2 24.5 -66.0 -31.0 29.7 24.8 0.8 7 7 A Q S S- 0 0 135 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.808 113.1 -72.3-124.3 168.2 28.6 24.2 4.5 8 8 A R - 0 0 118 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.383 50.7-116.3 -61.5 137.4 25.4 24.9 6.3 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.521 50.4 169.2 -79.2 78.4 25.0 28.7 6.7 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.775 5.6 174.0 -95.3 134.3 25.1 28.7 10.5 11 11 A V E -D 22 0B 16 11,-2.9 11,-2.9 -2,-0.4 2,-0.4 -0.899 33.2-108.3-134.5 162.5 25.4 32.0 12.5 12 12 A T E -D 21 0B 86 -2,-0.3 55,-1.2 9,-0.2 2,-0.3 -0.736 36.8-174.0 -91.8 141.0 25.3 33.1 16.1 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.867 17.3-140.9-128.8 163.4 22.2 35.0 17.1 14 14 A K E +DE 19 65B 107 51,-2.3 51,-2.2 -2,-0.3 2,-0.3 -0.996 30.7 157.1-129.8 124.7 21.3 36.8 20.3 15 15 A I E > -DE 18 64B 2 3,-2.3 3,-2.7 -2,-0.4 49,-0.1 -0.990 65.0 -4.9-149.8 137.3 17.7 36.6 21.6 16 16 A G T 3 S- 0 0 55 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.828 128.9 -56.0 47.8 37.1 16.2 37.0 25.0 17 17 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.585 115.7 112.4 74.7 11.0 19.6 37.3 26.5 18 18 A Q E < -D 15 0B 81 -3,-2.7 -3,-2.3 2,-0.0 2,-0.5 -0.917 60.6-138.7-118.8 143.0 20.8 34.0 25.1 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.850 33.6 170.7 -96.8 133.5 23.4 33.3 22.4 20 20 A K E -D 13 0B 39 -7,-2.3 -7,-3.0 -2,-0.5 2,-0.4 -0.962 34.4-119.4-141.7 158.1 22.3 30.5 20.0 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.822 38.2 178.4 -97.0 136.1 23.4 29.0 16.7 22 22 A A E -D 11 0B 1 -11,-2.9 -11,-2.9 -2,-0.4 2,-0.4 -0.987 28.2-121.6-142.9 152.1 20.9 29.2 13.9 23 23 A L E -Df 10 84B 3 60,-2.9 62,-3.0 -2,-0.3 2,-0.9 -0.775 22.8-131.9 -93.5 129.2 20.6 28.2 10.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.729 32.7-173.8 -81.5 111.0 19.9 31.0 7.7 25 25 A D > - 0 0 0 60,-2.5 3,-1.6 -2,-0.9 62,-0.3 -0.859 26.0-179.7-117.8 101.6 17.1 29.5 5.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.656 87.5 62.3 -68.4 -15.0 15.8 31.2 2.6 27 27 A G T 3 S+ 0 0 7 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.380 87.5 88.9 -90.9 4.0 13.3 28.4 2.2 28 28 A A < - 0 0 9 -3,-1.6 59,-3.2 57,-0.2 60,-0.2 -0.902 56.7-165.1-106.9 123.3 11.6 29.2 5.6 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.903 78.9 35.5 -67.2 -39.8 8.8 31.7 5.7 30 30 A D S S- 0 0 55 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.624 81.7-113.4-115.0 169.5 9.2 32.0 9.4 31 31 A T - 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.902 35.7-174.6-102.1 125.1 11.8 32.0 12.1 32 32 A V E -gH 76 84B 7 52,-1.5 52,-3.3 -2,-0.5 2,-0.3 -0.988 2.6-171.0-128.4 125.1 11.5 28.9 14.3 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.1 -2,-0.4 47,-0.2 -0.833 30.3-101.3-115.4 152.2 13.6 28.3 17.4 34 34 A E S S- 0 0 73 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.191 70.9 -54.5 -62.5 160.3 14.0 25.3 19.7 35 35 A E S S+ 0 0 110 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.086 80.9 133.4 -43.7 128.2 12.0 25.4 23.0 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.950 54.7 -94.4-165.8 167.6 12.8 28.5 25.1 37 37 A S - 0 0 102 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.753 37.3-179.8 -97.3 143.3 11.0 31.1 27.0 38 38 A L - 0 0 18 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.953 28.1-105.9-135.9 155.4 10.0 34.4 25.5 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.452 72.2 23.2 -82.6 156.6 8.2 37.4 26.9 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.278 95.6 -35.8 91.9-176.9 4.7 38.5 26.2 41 41 A R - 0 0 250 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.378 55.6-170.9 -79.8 161.9 1.5 36.8 24.9 42 42 A W - 0 0 130 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.969 11.4-149.5-149.7 160.2 1.6 34.1 22.3 43 43 A K E -I 58 0B 113 15,-1.3 15,-2.8 -2,-0.3 2,-0.1 -0.973 28.6-103.1-133.5 149.8 -0.8 32.1 20.1 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.357 40.1 174.9 -71.5 153.4 -0.6 28.6 18.8 45 45 A K E -I 56 0B 75 11,-1.8 11,-2.8 -2,-0.1 2,-0.5 -0.986 25.6-137.2-153.7 151.8 0.3 27.9 15.1 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.961 24.6-176.6-114.6 128.5 0.9 24.9 13.0 47 47 A I E -I 54 0B 15 7,-2.4 7,-2.3 -2,-0.5 2,-0.3 -0.944 6.8-154.9-124.6 149.5 3.8 25.1 10.6 48 48 A G E +I 53 0B 36 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.770 24.1 140.9-123.2 167.2 4.9 22.6 8.0 49 49 A G E > -I 52 0B 10 3,-1.9 3,-1.7 -2,-0.3 2,-0.2 -0.826 66.0 -18.8-169.8-154.4 8.0 21.5 6.1 50 50 A I T 3 S+ 0 0 0 151,-0.5 101,-2.0 1,-0.3 102,-0.7 -0.519 132.4 24.0 -68.6 134.0 9.5 18.2 5.0 51 51 A G T 3 S- 0 0 31 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.281 121.9 -85.6 95.7 -13.1 8.0 15.5 7.1 52 52 A G E < -I 49 0B 28 -3,-1.7 -3,-1.9 100,-0.2 2,-0.2 -0.848 66.5 -25.2 120.3-153.0 4.8 17.3 7.9 53 53 A F E -I 48 0B 140 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.698 37.7-168.8-109.5 157.7 3.6 19.8 10.6 54 54 A I E -I 47 0B 20 -7,-2.3 -7,-2.4 -2,-0.2 2,-0.4 -0.973 26.1-119.3-137.7 149.3 4.6 20.7 14.1 55 55 A K E +I 46 0B 137 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.786 37.9 174.1 -93.6 135.0 2.7 22.9 16.6 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-1.8 -2,-0.4 2,-0.5 -0.847 33.2-112.6-134.0 167.6 4.6 26.1 17.8 57 57 A R E -IJ 44 77B 51 20,-2.7 20,-2.3 -2,-0.3 2,-0.6 -0.900 30.5-142.9-103.7 130.4 4.0 29.2 20.0 58 58 A Q E -IJ 43 76B 25 -15,-2.8 -15,-1.3 -2,-0.5 2,-0.4 -0.853 17.9-176.6-100.3 120.7 4.0 32.4 18.1 59 59 A Y E - J 0 75B 10 16,-2.4 16,-2.9 -2,-0.6 3,-0.3 -0.936 11.2-154.0-113.7 135.1 5.5 35.5 19.7 60 60 A D E + 0 0 74 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.646 66.6 25.0-107.1 165.1 5.4 38.9 18.0 61 61 A Q E S+ 0 0 149 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.867 77.0 163.0 52.9 45.7 7.6 41.9 18.2 62 62 A I E - J 0 73B 13 11,-2.6 11,-1.8 -3,-0.3 2,-0.4 -0.807 34.1-133.7 -97.8 133.8 10.7 40.0 19.4 63 63 A L E + J 0 72B 116 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.700 31.0 171.5 -87.3 133.2 14.1 41.6 19.2 64 64 A I E -EJ 15 71B 4 7,-2.5 7,-2.9 -2,-0.4 2,-0.5 -0.983 22.4-148.8-140.1 149.3 16.9 39.5 17.8 65 65 A E E -EJ 14 70B 60 -51,-2.2 -51,-2.3 -2,-0.3 2,-0.5 -0.990 12.7-176.5-124.4 126.7 20.5 40.2 16.7 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.0 -2,-0.5 -53,-0.2 -0.973 74.3 -23.6-123.8 113.3 22.1 38.2 13.9 67 67 A C T 3 S- 0 0 57 -55,-1.2 -1,-0.1 -2,-0.5 3,-0.1 0.911 128.0 -48.2 52.5 45.6 25.8 39.0 13.1 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.6 -3,-0.0 -1,-0.3 0.419 114.3 119.8 78.5 -5.3 25.6 42.4 14.7 69 69 A H E < - 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