==== 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-MAR-98 1A8G . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.KALLEN,A.BILLICH,D.SCHOLZ,M.AUER,A.KUNGL . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 67.8 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 . 70 35.2 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 . 30 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.0 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 0 4 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 1 1 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 89 0, 0.0 198,-1.1 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 160.2 -27.6 30.4 25.9 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.893 360.0-163.3 -98.7 120.0 -25.5 31.3 28.8 3 3 A I E -A 197 0A 31 194,-2.7 194,-3.1 -2,-0.6 2,-0.3 -0.930 2.8-160.3-106.6 122.0 -24.1 28.1 30.4 4 4 A T E > -A 196 0A 66 -2,-0.5 3,-0.5 192,-0.2 192,-0.2 -0.774 23.2-125.5 -95.0 155.5 -22.6 28.4 34.0 5 5 A L T 3 S+ 0 0 1 190,-0.8 186,-0.2 -2,-0.3 185,-0.1 0.065 75.5 111.1-105.9 27.8 -20.2 25.5 34.8 6 6 A W T 3 S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.731 91.1 28.7 -63.6 -24.9 -21.6 24.0 38.1 7 7 A Q S < S- 0 0 160 -3,-0.5 0, 0.0 3,-0.0 0, 0.0 -0.922 111.8 -74.6-129.3 155.4 -22.5 20.9 36.0 8 8 A R - 0 0 115 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.288 49.5-118.0 -48.8 131.5 -20.9 19.5 32.8 9 9 A P + 0 0 3 0, 0.0 15,-2.4 0, 0.0 2,-0.2 -0.501 48.3 171.0 -71.9 77.5 -21.9 21.7 29.8 10 10 A L E +D 23 0B 84 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.647 8.6 179.8 -93.4 154.2 -23.8 19.1 27.8 11 11 A V E -D 22 0B 12 11,-2.6 11,-3.3 -2,-0.2 2,-0.3 -0.981 29.9-107.8-148.7 148.3 -25.8 20.0 24.7 12 12 A T E -D 21 0B 79 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.667 35.6-176.5 -80.4 133.1 -27.9 17.9 22.2 13 13 A I E -D 20 0B 2 7,-1.9 7,-2.8 -2,-0.3 2,-0.4 -0.871 19.0-149.4-123.1 161.4 -26.5 17.4 18.7 14 14 A K E +D 19 0B 107 -2,-0.3 51,-2.5 51,-0.3 2,-0.3 -0.992 27.6 163.1-136.3 118.7 -28.0 15.7 15.6 15 15 A I E > +D 18 0B 1 3,-2.5 3,-2.0 -2,-0.4 49,-0.1 -0.968 65.3 0.0-137.6 133.8 -25.3 14.1 13.4 16 16 A G T 3 S- 0 0 42 47,-0.4 3,-0.1 -2,-0.3 -1,-0.1 0.861 131.4 -52.5 54.1 45.5 -26.1 11.5 10.7 17 17 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.459 117.2 124.8 72.8 2.4 -29.8 11.3 11.3 18 18 A Q E < -D 15 0B 61 -3,-2.0 -3,-2.5 1,-0.0 2,-0.5 -0.815 60.3-139.2-115.3 134.5 -28.9 10.7 14.9 19 19 A L E +D 14 0B 136 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.747 35.7 164.6 -87.9 118.6 -29.6 12.3 18.3 20 20 A K E -D 13 0B 51 -7,-2.8 -7,-1.9 -2,-0.5 2,-0.4 -0.791 34.4-132.3-127.6 169.1 -26.7 12.6 20.5 21 21 A E E -D 12 0B 116 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.995 30.6-174.1-125.7 125.3 -25.6 14.4 23.7 22 22 A A E -D 11 0B 0 -11,-3.3 -11,-2.6 -2,-0.4 2,-0.4 -0.894 25.2-122.2-127.7 153.1 -22.1 16.1 23.6 23 23 A L E -De 10 84B 4 60,-3.2 62,-2.7 -2,-0.3 2,-0.9 -0.777 26.3-129.4 -91.1 125.8 -19.8 17.9 26.0 24 24 A L E - e 0 85B 0 -15,-2.4 2,-0.7 -2,-0.4 62,-0.1 -0.705 33.4-170.1 -81.4 105.3 -18.9 21.5 25.1 25 25 A D > + 0 0 5 60,-2.2 3,-1.3 -2,-0.9 62,-0.3 -0.768 29.2 177.0-114.6 103.6 -15.1 21.5 25.4 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.2 1,-0.3 61,-0.1 0.743 88.1 57.9 -67.4 -23.0 -12.9 24.6 25.2 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 -0.052 89.4 89.6 -96.9 27.1 -9.8 22.4 25.9 28 28 A A < - 0 0 0 -3,-1.3 59,-2.8 173,-0.3 60,-0.2 -0.992 52.6-173.3-121.7 117.5 -10.5 20.3 22.9 29 29 A D S S+ 0 0 30 -2,-0.5 59,-0.6 57,-0.2 2,-0.3 0.721 75.9 43.9 -73.9 -19.8 -9.0 21.5 19.7 30 30 A D S S- 0 0 28 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.830 81.3-118.7-128.2 159.2 -10.9 18.7 17.9 31 31 A T + 0 0 1 43,-0.5 45,-2.4 -2,-0.3 2,-0.4 -0.896 35.4 178.3-101.2 122.5 -14.4 17.2 17.8 32 32 A V E -fG 76 84B 0 52,-1.2 52,-2.8 -2,-0.5 2,-0.3 -0.988 4.0-174.1-129.2 130.0 -14.3 13.5 18.8 33 33 A L E -f 77 0B 0 43,-2.8 45,-3.0 -2,-0.4 47,-0.2 -0.862 31.5 -98.2-122.7 154.6 -17.4 11.3 19.1 34 34 A E - 0 0 84 -2,-0.3 -1,-0.0 43,-0.2 49,-0.0 -0.309 67.2 -64.7 -65.7 149.2 -17.9 7.7 20.3 35 35 A E S S+ 0 0 93 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.108 73.8 153.7 -35.9 126.9 -18.2 5.1 17.6 36 36 A M - 0 0 14 -3,-0.1 2,-0.5 2,-0.0 -3,-0.1 -0.955 50.1 -90.0-158.9 161.9 -21.2 5.6 15.5 37 37 A N + 0 0 129 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.692 50.5 167.2 -84.4 115.5 -22.5 4.9 12.0 38 38 A L - 0 0 11 -2,-0.5 2,-0.3 2,-0.1 -2,-0.0 -0.998 34.5-115.6-134.0 131.4 -21.6 7.8 9.7 39 39 A P + 0 0 102 0, 0.0 2,-0.3 0, 0.0 -23,-0.1 -0.493 65.7 13.5 -66.8 126.7 -21.8 7.9 5.8 40 40 A G S S- 0 0 60 -2,-0.3 2,-0.3 19,-0.1 -2,-0.1 -0.739 86.7 -17.7 131.7-170.0 -18.6 8.3 3.9 41 41 A R - 0 0 207 -2,-0.3 19,-0.6 19,-0.1 2,-0.3 -0.688 50.0-172.6 -86.3 140.0 -14.8 8.4 3.4 42 42 A W E -H 59 0B 130 -2,-0.3 17,-0.2 17,-0.2 34,-0.1 -0.957 14.8-145.5-132.4 150.4 -12.6 8.6 6.5 43 43 A K E -H 58 0B 92 15,-2.4 15,-2.8 -2,-0.3 2,-0.2 -0.797 27.3-115.0-105.1 152.9 -8.9 9.0 7.0 44 44 A P E +H 57 0B 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.642 45.2 162.4 -75.0 152.1 -7.0 7.3 10.0 45 45 A K E -H 56 0B 63 11,-1.3 11,-2.7 -2,-0.2 2,-0.4 -0.938 28.6-137.7-163.6 162.0 -5.6 9.8 12.4 46 46 A M E -H 55 0B 91 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.979 18.6-170.2-130.1 141.7 -4.3 9.6 16.0 47 47 A I E -H 54 0B 3 7,-1.9 7,-2.1 -2,-0.4 2,-0.3 -0.983 10.4-139.8-133.8 154.6 -5.0 12.2 18.8 48 48 A G E +H 53 0B 21 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.850 26.8 152.4-116.6 149.8 -3.7 12.8 22.3 49 49 A G - 0 0 7 3,-1.7 3,-0.5 -2,-0.3 2,-0.2 -0.535 66.3 -48.4-145.9-161.2 -5.4 13.8 25.6 50 50 A I S S+ 0 0 9 151,-0.4 101,-1.7 1,-0.2 102,-0.4 -0.645 131.1 33.8 -81.3 154.4 -4.2 12.9 29.1 51 51 A G S S- 0 0 38 128,-0.3 2,-0.4 -2,-0.2 -1,-0.2 -0.152 120.8 -89.2 94.4 -40.6 -3.5 9.2 29.3 52 52 A G - 0 0 23 -3,-0.5 -3,-1.7 100,-0.2 2,-0.3 -0.994 61.4 -21.2 141.6-147.3 -2.2 9.0 25.7 53 53 A F E -H 48 0B 137 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.791 33.4-171.7-120.3 145.6 -3.4 8.4 22.2 54 54 A I E -H 47 0B 18 -7,-2.1 -7,-1.9 -2,-0.3 2,-0.4 -0.905 27.2-122.2-128.2 155.5 -6.3 6.8 20.4 55 55 A K E +H 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.815 37.7 178.8 -95.0 147.3 -6.7 6.1 16.6 56 56 A V E -H 45 0B 4 -11,-2.7 -11,-1.3 -2,-0.4 2,-0.7 -0.903 32.9-114.7-141.9 165.0 -9.8 7.8 15.2 57 57 A R E -HI 44 77B 54 20,-2.4 20,-1.3 -2,-0.3 2,-1.0 -0.898 28.7-144.7-104.0 110.1 -11.4 8.0 11.7 58 58 A Q E -HI 43 76B 39 -15,-2.8 -15,-2.4 -2,-0.7 2,-0.5 -0.679 15.4-168.4 -82.1 112.5 -11.3 11.6 10.6 59 59 A Y E -HI 42 75B 14 16,-2.6 16,-2.2 -2,-1.0 2,-0.3 -0.865 12.5-146.9 -89.6 132.6 -14.5 12.3 8.7 60 60 A D E + 0 0 64 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.784 66.0 12.5-103.2 147.9 -14.3 15.6 6.9 61 61 A Q E S+ 0 0 165 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.911 73.0 164.4 58.5 54.5 -17.2 18.0 6.2 62 62 A I E - I 0 73B 24 11,-3.0 11,-2.2 -3,-0.3 -1,-0.2 -0.880 33.7-132.4-101.6 127.2 -20.0 16.6 8.5 63 63 A L E - I 0 72B 88 -2,-0.5 -47,-0.4 9,-0.3 2,-0.4 -0.572 25.3-171.7 -72.2 146.5 -23.0 18.8 9.2 64 64 A I E - I 0 71B 0 7,-2.1 2,-1.4 -2,-0.2 7,-1.4 -0.979 23.5-146.4-142.8 124.6 -24.0 19.0 12.9 65 65 A E E > - I 0 70B 67 -51,-2.5 2,-0.7 -2,-0.4 3,-0.6 -0.665 26.1-172.6 -87.0 83.2 -27.1 20.6 14.4 66 66 A I E > S- I 0 69B 0 3,-2.1 3,-2.5 -2,-1.4 -53,-0.2 -0.704 71.7 -32.0 -81.8 113.2 -25.4 21.8 17.7 67 67 A C T 3 S- 0 0 55 -55,-2.3 -1,-0.3 -2,-0.7 -54,-0.1 0.925 125.6 -45.4 38.1 55.6 -28.2 23.2 19.8 68 68 A G T < S+ 0 0 67 -3,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.411 119.0 112.5 78.1 -5.1 -30.2 24.4 16.8 69 69 A H E < - I 0 66B 69 -3,-2.5 -3,-2.1 24,-0.0 2,-0.4 -0.865 60.7-142.9-103.6 126.8 -27.1 25.9 15.2 70 70 A K E + I 0 65B 128 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.748 27.3 164.2 -88.8 138.0 -25.8 24.2 12.0 71 71 A A E - I 0 64B 3 -7,-1.4 -7,-2.1 -2,-0.4 2,-0.4 -0.904 22.6-148.3-140.0 163.5 -22.0 23.9 11.5 72 72 A I E + I 0 63B 93 -2,-0.3 2,-0.3 -9,-0.3 -9,-0.3 -0.981 39.8 107.4-138.5 124.6 -20.0 21.7 9.0 73 73 A G E - 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