==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-JAN-00 1EC1 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.UNGE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9882.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 4 1 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 87 0, 0.0 198,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 179.2 29.7 39.4 4.7 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.931 360.0-161.9-108.0 119.4 29.6 36.8 1.9 3 3 A I E -A 197 0A 33 194,-3.7 194,-2.7 -2,-0.6 2,-0.1 -0.897 5.3-151.2-106.0 121.2 28.6 33.3 3.0 4 4 A T - 0 0 62 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.444 12.9-134.5 -82.2 163.3 29.5 30.4 0.8 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.120 74.0 108.6-109.9 22.6 27.3 27.3 0.8 6 6 A W S S+ 0 0 170 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.836 93.8 26.7 -64.0 -30.6 30.0 24.5 0.9 7 7 A Q S S- 0 0 136 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.802 112.1 -75.0-124.1 167.0 28.8 24.1 4.5 8 8 A R - 0 0 138 -2,-0.3 2,-2.6 1,-0.1 119,-0.1 -0.442 52.7-114.6 -62.3 132.2 25.5 24.8 6.2 9 9 A P + 0 0 3 0, 0.0 15,-2.3 0, 0.0 2,-0.4 -0.410 50.8 171.3 -71.2 73.7 25.2 28.6 6.6 10 10 A L E +D 23 0B 65 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.710 4.0 174.3 -89.0 134.8 25.3 28.5 10.4 11 11 A V E -D 22 0B 12 11,-2.9 11,-3.0 -2,-0.4 2,-0.4 -0.889 33.8-104.8-134.0 165.2 25.7 31.8 12.2 12 12 A T E -D 21 0B 88 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.765 37.2-172.9 -92.7 134.8 25.6 33.0 15.8 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.7 -2,-0.4 2,-0.5 -0.925 16.1-143.7-126.3 153.5 22.5 34.8 16.9 14 14 A K E +DE 19 65B 92 51,-2.2 51,-2.7 -2,-0.3 2,-0.3 -0.977 30.0 156.2-119.0 125.0 21.7 36.6 20.1 15 15 A I E > S+D 18 0B 3 3,-2.4 3,-1.7 -2,-0.5 49,-0.1 -0.945 70.1 1.0-151.3 126.4 18.1 36.3 21.5 16 16 A G T 3 S- 0 0 62 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.782 128.2 -64.1 66.8 25.0 17.0 36.8 25.1 17 17 A G T 3 S+ 0 0 62 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.462 113.5 121.3 77.2 -0.6 20.6 37.5 25.9 18 18 A Q E < -D 15 0B 83 -3,-1.7 -3,-2.4 0, 0.0 2,-0.5 -0.774 59.9-136.2 -99.1 140.2 21.4 33.9 24.9 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.811 32.6 170.9 -94.5 131.5 23.9 33.0 22.1 20 20 A K E -D 13 0B 36 -7,-2.7 -7,-3.0 -2,-0.5 2,-0.5 -0.922 35.1-118.7-137.6 162.9 22.7 30.3 19.7 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.905 40.2 176.5-103.0 127.2 23.7 28.7 16.5 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.9 -2,-0.5 2,-0.4 -0.953 28.9-119.0-135.1 155.0 21.1 29.2 13.7 23 23 A L E -Df 10 84B 10 60,-3.4 62,-3.1 -2,-0.3 2,-1.2 -0.769 19.5-133.4 -94.8 129.7 20.8 28.3 10.1 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.7 -2,-0.4 62,-0.1 -0.727 34.9-173.1 -80.6 103.2 20.3 31.1 7.5 25 25 A D > + 0 0 16 60,-2.3 3,-1.8 -2,-1.2 62,-0.3 -0.817 25.9 179.8-109.4 99.1 17.4 29.5 5.6 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.684 86.7 61.8 -67.4 -14.3 16.2 31.2 2.4 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.431 87.0 90.1 -90.5 2.2 13.7 28.4 2.1 28 28 A A < - 0 0 16 -3,-1.8 59,-3.3 57,-0.2 60,-0.2 -0.879 53.8-168.4-104.6 120.5 12.0 29.3 5.4 29 29 A D S S+ 0 0 51 -2,-0.6 59,-0.9 57,-0.2 2,-0.2 0.870 79.6 35.8 -68.0 -37.5 9.1 31.8 5.4 30 30 A D S S- 0 0 48 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.676 83.6-113.6-115.5 169.0 9.3 31.9 9.2 31 31 A T - 0 0 0 43,-0.4 45,-3.0 -2,-0.2 2,-0.5 -0.901 33.4-172.7-103.4 125.5 12.0 31.9 11.9 32 32 A V E -gH 76 84B 6 52,-1.5 52,-3.9 -2,-0.5 2,-0.3 -0.983 2.0-174.4-125.8 123.0 11.7 28.8 14.1 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.4 -2,-0.5 47,-0.3 -0.840 31.6 -99.0-116.1 153.5 13.8 28.3 17.2 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.197 68.0 -57.7 -64.4 159.7 14.2 25.3 19.4 35 35 A E S S+ 0 0 115 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.098 79.8 139.3 -42.3 125.2 12.2 25.3 22.7 36 36 A M - 0 0 17 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.966 52.9 -94.8-162.2 166.1 13.1 28.3 24.8 37 37 A S + 0 0 102 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.799 38.7 176.3 -97.0 129.9 11.4 30.8 27.0 38 38 A L - 0 0 11 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.961 29.6-112.5-128.8 146.0 10.4 34.2 25.5 39 39 A P S S+ 0 0 107 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.370 72.4 31.7 -75.9 158.3 8.5 37.0 27.3 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.248 94.5 -45.2 94.1 178.5 5.0 38.0 26.3 41 41 A R - 0 0 95 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.518 53.3-164.4 -85.7 156.5 1.9 36.3 25.0 42 42 A W - 0 0 119 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.924 13.3-134.3-138.7 162.8 2.0 33.9 22.1 43 43 A K E -I 58 0B 128 15,-1.7 15,-3.4 -2,-0.3 2,-0.1 -0.934 26.9-115.6-119.0 141.3 -0.3 32.2 19.7 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.495 42.1 173.5 -74.5 147.4 -0.4 28.5 18.8 45 45 A K E -I 56 0B 67 11,-2.2 11,-3.1 -2,-0.1 2,-0.5 -0.994 30.5-137.6-155.0 148.4 0.5 27.8 15.2 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.942 23.7-175.0-108.6 123.1 1.2 24.8 12.9 47 47 A I E -I 54 0B 13 7,-2.2 7,-2.2 -2,-0.5 2,-0.3 -0.963 9.8-150.1-118.4 137.7 4.1 25.2 10.5 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.753 26.5 144.8-108.7 155.8 4.9 22.7 7.8 49 49 A G E > -I 52 0B 24 3,-1.8 3,-1.7 -2,-0.3 2,-0.3 -0.733 63.4 -30.4-156.3-157.7 8.2 21.7 6.3 50 50 A I T 3 S+ 0 0 24 1,-0.3 101,-2.1 -2,-0.2 102,-0.6 -0.560 132.1 26.4 -70.0 133.1 9.8 18.5 5.0 51 51 A G T 3 S- 0 0 29 128,-0.4 2,-0.3 -2,-0.3 -1,-0.3 0.330 123.3 -83.4 96.8 -10.0 8.4 15.7 7.0 52 52 A G E < -I 49 0B 28 -3,-1.7 -3,-1.8 100,-0.1 2,-0.3 -0.726 66.9 -27.2 116.0-163.8 5.1 17.4 7.9 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.661 41.1-167.9-100.2 151.7 3.8 19.9 10.4 54 54 A I E -I 47 0B 19 -7,-2.2 -7,-2.2 -2,-0.3 2,-0.5 -0.953 26.7-117.0-131.5 150.4 4.9 20.7 14.0 55 55 A K E +I 46 0B 144 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.772 40.6 173.8 -90.7 131.6 3.1 22.8 16.5 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-2.2 -2,-0.5 2,-0.5 -0.845 32.3-117.3-131.7 167.7 5.0 25.9 17.5 57 57 A R E -IJ 44 77B 55 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.943 28.2-140.4-109.6 126.5 4.3 29.0 19.7 58 58 A Q E -IJ 43 76B 36 -15,-3.4 -15,-1.7 -2,-0.5 2,-0.4 -0.785 19.1-177.3 -94.2 122.2 4.3 32.3 17.8 59 59 A Y E - J 0 75B 6 16,-2.9 16,-3.1 -2,-0.6 3,-0.3 -0.960 11.5-155.8-115.7 131.8 5.9 35.4 19.5 60 60 A D E + 0 0 72 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.0 -0.593 67.7 26.6-103.5 167.1 5.7 38.7 17.7 61 61 A Q E S+ 0 0 156 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.862 78.5 163.2 53.1 40.4 8.0 41.8 18.0 62 62 A I E - J 0 73B 18 11,-2.2 11,-2.0 -3,-0.3 2,-0.5 -0.780 33.0-137.0 -94.3 133.6 10.9 39.7 19.1 63 63 A L E + J 0 72B 89 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.755 27.3 174.8 -90.3 128.8 14.4 41.3 18.9 64 64 A I E - J 0 71B 0 7,-3.4 7,-2.2 -2,-0.5 2,-0.6 -0.997 23.6-143.0-135.7 139.2 17.2 39.1 17.5 65 65 A E E -EJ 14 70B 47 -51,-2.7 -51,-2.2 -2,-0.4 2,-0.6 -0.903 15.6-171.4-103.2 124.0 20.8 39.9 16.7 66 66 A I E > S-EJ 13 69B 0 3,-3.7 3,-1.8 -2,-0.6 -53,-0.2 -0.934 73.2 -29.0-119.4 106.7 22.2 38.2 13.6 67 67 A C T 3 S- 0 0 51 -55,-1.5 -1,-0.2 -2,-0.6 3,-0.1 0.916 126.7 -46.6 53.8 48.1 25.9 38.6 13.1 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.043 117.2 115.6 86.7 -28.9 25.9 42.0 14.8 69 69 A H E < - J 0 66B 67 -3,-1.8 -3,-3.7 -4,-0.0 2,-0.3 -0.626 60.9-138.9 -79.7 126.6 22.8 43.1 12.9 70 70 A K E + J 0 65B 138 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.614 26.1 176.0 -84.5 145.0 19.7 43.8 15.0 71 71 A A E - 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