==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-MAY-98 1BDL . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.A.SWAIRJO,S.S.ABDEL-MEGUID . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10410.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 34.3 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 . 0 0.0 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 . 33 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 3 1 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 . 1 2 3 0 0 4 1 0 1 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 . 1 0 1 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 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 0 103 0, 0.0 198,-1.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-170.8 -13.3 39.7 29.4 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.3 2,-0.0 196,-0.2 -1.000 360.0-160.1-135.2 131.3 -14.3 37.5 26.4 3 3 A I E -A 197 0A 34 194,-1.7 194,-3.1 -2,-0.4 2,-0.3 -0.978 9.6-149.5-135.2 121.3 -12.2 34.8 24.7 4 4 A T E > -A 196 0A 52 -2,-0.3 2,-1.8 192,-0.3 3,-1.1 -0.685 17.7-128.5 102.7 64.5 -13.0 33.8 21.5 5 5 A L T 3 S+ 0 0 0 190,-0.9 186,-0.3 -2,-0.3 3,-0.1 -0.159 85.0 96.5 -63.2 33.0 -12.1 30.3 20.7 6 6 A W T 3 S+ 0 0 189 -2,-1.8 2,-0.3 2,-0.1 -1,-0.3 0.564 92.2 46.7 -95.2 -16.8 -10.2 30.7 17.5 7 7 A Q S < S- 0 0 115 -3,-1.1 -4,-0.0 180,-0.0 0, 0.0 -0.859 111.7 -94.1-116.4 152.2 -7.0 30.6 19.7 8 8 A R - 0 0 109 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.550 49.5-108.3 -69.8 132.3 -6.7 28.0 22.5 9 9 A P + 0 0 0 0, 0.0 15,-2.3 0, 0.0 2,-0.3 -0.423 52.9 171.1 -71.2 81.1 -8.1 29.7 25.7 10 10 A L E +D 23 0B 77 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.764 10.3 173.5 -99.5 142.0 -4.9 30.3 27.7 11 11 A V E -D 22 0B 15 11,-3.0 11,-3.0 -2,-0.3 2,-0.3 -0.856 31.6-111.1-133.0 159.6 -4.7 32.4 30.9 12 12 A T E -D 21 0B 74 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.812 30.0-162.9-100.9 145.6 -1.7 32.9 33.4 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.0 -2,-0.3 2,-0.5 -0.897 15.4-153.0-127.5 154.0 -1.7 31.5 36.9 14 14 A K E +DE 19 65B 59 51,-1.7 51,-2.2 -2,-0.3 2,-0.5 -0.985 22.0 172.1-127.7 108.0 0.4 32.2 40.0 15 15 A I E > S-DE 18 64B 0 3,-2.9 3,-1.7 -2,-0.5 49,-0.1 -0.954 72.2 -28.9-128.0 103.0 0.5 29.1 42.2 16 16 A G T 3 S- 0 0 55 47,-0.5 21,-0.1 -2,-0.5 -1,-0.1 0.914 122.9 -47.7 56.1 54.9 2.9 29.4 45.1 17 17 A G T 3 S+ 0 0 56 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.123 114.1 115.6 78.1 -21.4 5.3 31.9 43.5 18 18 A Q E < -D 15 0B 58 -3,-1.7 -3,-2.9 19,-0.1 2,-0.7 -0.713 55.8-153.0 -86.5 125.0 5.5 29.7 40.3 19 19 A L E +D 14 0B 132 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.926 28.9 160.8 -97.5 111.9 4.1 31.7 37.4 20 20 A K E -D 13 0B 105 -7,-2.0 -7,-3.2 -2,-0.7 2,-0.4 -0.851 38.0-118.1-130.3 165.3 2.7 29.1 34.9 21 21 A E E -D 12 0B 119 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.892 33.4-173.6-107.5 138.6 0.3 29.4 32.0 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-3.0 -2,-0.4 2,-0.3 -0.980 21.8-123.5-137.8 148.9 -3.0 27.3 32.1 23 23 A L E -Df 10 84B 3 60,-2.9 62,-2.1 -2,-0.3 2,-0.7 -0.695 22.2-127.8 -88.1 136.6 -5.9 26.5 29.8 24 24 A L E - f 0 85B 1 -15,-2.3 2,-0.6 -2,-0.3 62,-0.2 -0.811 33.9-167.5 -86.6 117.7 -9.5 27.3 30.9 25 25 A D > - 0 0 11 60,-2.7 3,-0.7 -2,-0.7 62,-0.4 -0.893 24.0-175.8-115.7 109.9 -11.2 23.9 30.3 26 26 A T T 3 S+ 0 0 1 -2,-0.6 98,-0.2 1,-0.3 2,-0.1 0.691 87.8 54.1 -72.5 -20.1 -15.0 23.6 30.3 27 27 A G T 3 S+ 0 0 19 96,-0.1 2,-0.3 81,-0.1 -1,-0.3 -0.408 90.3 86.0-110.6 49.8 -14.8 19.8 29.8 28 28 A A < - 0 0 18 -3,-0.7 59,-2.7 -2,-0.1 60,-0.1 -0.915 56.0-164.9-148.1 117.4 -12.5 19.1 32.8 29 29 A D S S+ 0 0 60 -2,-0.3 59,-1.2 57,-0.2 2,-0.3 0.781 78.5 40.2 -75.4 -27.2 -14.2 18.6 36.1 30 30 A D S S- 0 0 59 57,-0.2 2,-0.5 58,-0.1 57,-0.2 -0.776 78.7-124.3-122.4 163.6 -10.8 19.0 37.8 31 31 A S - 0 0 0 43,-0.5 45,-2.1 -2,-0.3 2,-0.4 -0.920 27.2-177.7-108.9 126.6 -7.7 21.2 37.4 32 32 A I E -g 76 0B 6 -2,-0.5 52,-2.5 52,-0.3 2,-0.3 -0.999 2.1-172.6-130.9 127.7 -4.4 19.4 37.0 33 33 A V E -g 77 0B 0 43,-2.5 45,-1.4 -2,-0.4 2,-0.3 -0.883 9.5-148.7-118.9 151.2 -1.1 21.3 36.6 34 34 A A S S+ 0 0 23 -2,-0.3 3,-0.1 43,-0.2 49,-0.1 -0.904 71.7 24.4-120.6 148.3 2.3 19.8 35.8 35 35 A G S S+ 0 0 71 -2,-0.3 2,-0.2 1,-0.2 -1,-0.1 0.214 84.2 126.3 88.3 -12.8 5.8 21.0 36.9 36 36 A I - 0 0 13 -18,-0.0 2,-0.7 1,-0.0 -1,-0.2 -0.510 56.9-136.2 -83.8 147.3 4.7 22.7 40.1 37 37 A E - 0 0 164 -2,-0.2 -19,-0.1 -21,-0.1 -1,-0.0 -0.922 28.5-173.8-102.2 109.9 6.3 22.0 43.5 38 38 A L - 0 0 23 -2,-0.7 2,-0.6 2,-0.1 39,-0.0 -0.942 12.7-139.2-115.0 135.3 3.3 21.9 45.9 39 39 A P + 0 0 111 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.825 46.4 15.8-113.7 103.0 3.9 21.5 49.7 40 40 A G S S- 0 0 49 -2,-0.6 2,-0.3 19,-0.0 -2,-0.1 -0.988 88.5 -6.8 157.2-146.4 2.1 19.5 52.3 41 41 A R - 0 0 244 -2,-0.3 19,-0.4 19,-0.1 2,-0.3 -0.746 57.9-174.3 -91.2 139.4 -0.3 16.6 53.1 42 42 A W - 0 0 109 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.983 25.4-143.1-140.3 147.0 -2.1 15.0 50.1 43 43 A K E -H 58 0B 152 15,-2.2 15,-1.2 -2,-0.3 2,-0.5 -0.957 31.3-131.0-104.7 114.4 -4.9 12.3 49.5 44 44 A P E +H 57 0B 69 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.606 33.0 175.2 -69.9 116.3 -3.9 10.2 46.2 45 45 A K E -H 56 0B 77 11,-0.7 11,-1.8 -2,-0.5 2,-0.5 -0.824 27.4-129.4-117.0 163.0 -6.9 9.9 43.8 46 46 A M E -H 55 0B 140 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.948 26.5-155.2-111.0 126.5 -6.9 8.3 40.5 47 47 A I E -H 54 0B 26 7,-2.7 7,-1.6 -2,-0.5 2,-0.4 -0.806 3.5-136.0-112.0 155.1 -8.5 10.4 37.5 48 48 A G E +H 53 0B 56 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.770 29.9 146.3-112.4 152.1 -10.0 9.6 34.3 49 49 A G E > -H 52 0B 19 3,-2.1 3,-1.5 -2,-0.4 2,-0.5 -0.812 61.1 -49.8-157.2-168.7 -9.6 10.9 31.0 50 50 A I T 3 S- 0 0 38 1,-0.3 102,-0.7 -2,-0.3 130,-0.1 -0.622 124.3 -10.8 -90.7 121.9 -9.8 9.6 27.6 51 51 A G T 3 S+ 0 0 52 -2,-0.5 2,-0.3 100,-0.1 -1,-0.3 0.832 127.6 108.4 58.6 29.9 -7.5 6.4 27.1 52 52 A G E < +H 49 0B 4 -3,-1.5 -3,-2.1 99,-0.2 2,-0.4 -0.790 41.5 157.5-174.0 134.1 -6.3 7.6 30.4 53 53 A F E +H 48 0B 164 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.961 22.8 176.8-132.8 127.4 -6.1 7.3 33.9 54 54 A I E -H 47 0B 28 -7,-1.6 -7,-2.7 -2,-0.4 2,-0.6 -0.984 33.9-114.2-145.8 140.6 -3.2 8.9 35.8 55 55 A K E -H 46 0B 95 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.741 38.2-172.9 -81.6 118.0 -2.6 9.1 39.3 56 56 A V E -H 45 0B 0 -11,-1.8 -11,-0.7 -2,-0.6 2,-0.6 -0.625 23.8-121.1-106.4 165.8 -2.9 12.5 40.4 57 57 A R E -HI 44 77B 119 20,-1.2 20,-1.3 -2,-0.3 2,-0.8 -0.983 21.6-144.3-116.8 121.3 -2.1 13.9 43.7 58 58 A Q E +HI 43 76B 32 -15,-1.2 -15,-2.2 -2,-0.6 2,-0.5 -0.837 22.2 176.5 -93.9 113.1 -4.9 15.5 45.3 59 59 A Y E - I 0 75B 14 16,-1.4 16,-1.3 -2,-0.8 2,-0.2 -0.978 14.0-155.9-113.5 128.1 -3.8 18.5 47.3 60 60 A D E + I 0 74B 79 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.703 65.0 28.6-105.3 160.8 -6.6 20.5 48.9 61 61 A Q E S+ 0 0 157 12,-0.6 2,-0.5 -2,-0.2 -1,-0.2 0.902 72.5 154.5 56.6 56.6 -6.7 24.2 50.0 62 62 A I E - I 0 73B 24 11,-2.0 11,-1.7 -3,-0.2 2,-0.4 -0.945 38.7-136.3-114.8 126.4 -4.2 25.6 47.4 63 63 A L E + I 0 72B 83 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.734 26.6 177.8 -85.7 131.6 -4.5 29.3 46.6 64 64 A I E -EI 15 71B 0 7,-2.8 7,-2.0 -2,-0.4 2,-0.7 -0.997 22.2-147.2-138.1 125.9 -4.2 29.9 42.9 65 65 A E E -EI 14 70B 62 -51,-2.2 -51,-1.7 -2,-0.4 2,-0.7 -0.929 16.4-160.4 -98.4 111.8 -4.5 33.4 41.4 66 66 A I E > S-EI 13 69B 0 3,-2.6 3,-1.1 -2,-0.7 -53,-0.2 -0.892 70.3 -33.7-100.0 108.1 -6.1 32.8 37.9 67 67 A C T 3 S- 0 0 64 -55,-2.7 -1,-0.2 -2,-0.7 -54,-0.1 0.746 124.8 -46.2 51.1 30.3 -5.5 35.9 35.7 68 68 A G T 3 S+ 0 0 58 1,-0.4 2,-0.4 -56,-0.2 -1,-0.3 0.798 119.9 104.9 84.7 26.8 -5.7 38.2 38.7 69 69 A H E < - I 0 66B 67 -3,-1.1 -3,-2.6 2,-0.0 -1,-0.4 -0.973 67.2-135.4-128.5 133.6 -8.8 36.7 40.2 70 70 A K E + I 0 65B 163 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.737 26.5 171.9 -99.1 149.5 -8.1 34.5 43.3 71 71 A A E - I 0 64B 3 -7,-2.0 -7,-2.8 -2,-0.3 2,-0.6 -0.970 21.2-155.0-151.6 139.9 -9.5 31.1 44.0 72 72 A I E + I 0 63B 86 -2,-0.3 -9,-0.2 -9,-0.2 2,-0.1 -0.974 47.3 123.6-122.3 105.9 -8.6 28.6 46.8 73 73 A G E - I 0 62B 12 -11,-1.7 -11,-2.0 -2,-0.6 -12,-0.6 -0.309 63.2 -63.9-132.8-139.8 -9.6 25.2 45.5 74 74 A T E - I 0 60B 34 -14,-0.2 -43,-0.5 -13,-0.2 2,-0.4 -0.982 40.7-169.7-130.4 131.4 -8.1 21.8 44.8 75 75 A V E - I 0 59B 0 -16,-1.3 -16,-1.4 -2,-0.4 2,-0.4 -0.973 11.4-146.4-126.4 135.9 -5.3 21.3 42.3 76 76 A L E -gI 32 58B 1 -45,-2.1 -43,-2.5 -2,-0.4 2,-0.4 -0.869 9.3-146.9-103.8 136.4 -4.0 17.9 41.1 77 77 A V E +gI 33 57B 28 -20,-1.3 -20,-1.2 -2,-0.4 -43,-0.2 -0.882 39.0 132.2-103.5 135.0 -0.3 17.5 40.2 78 78 A G - 0 0 14 -45,-1.4 2,-1.6 -2,-0.4 -43,-0.2 -0.978 69.9 -80.5-166.3 173.3 0.5 15.0 37.4 79 79 A P + 0 0 99 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.494 69.3 158.0 -78.0 63.0 2.3 14.2 34.1 80 80 A T - 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