==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-NOV-05 2F3K . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.PRABU-JEYABALAN,N.M.KING,E.A.NALIVAIKA,G.HEILEK-SNYDER, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9752.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 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 2 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 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 1 1 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 68 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.7 28.2 6.5 -3.7 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.968 360.0-163.5-105.6 129.1 24.4 6.1 -3.6 3 3 A I E -A 197 0A 32 194,-3.1 194,-2.5 -2,-0.5 2,-0.1 -0.966 4.5-153.3-121.4 122.8 23.4 3.0 -1.7 4 4 A T - 0 0 66 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.372 15.3-130.7 -87.4 175.4 20.0 1.4 -1.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.146 75.1 103.6-124.6 18.4 18.5 -0.7 0.9 6 6 A W S S+ 0 0 174 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.641 96.2 33.7 -74.6 -15.3 17.2 -4.0 -0.6 7 7 A K S S- 0 0 174 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.904 112.1 -79.9-125.0 162.9 20.4 -5.5 0.9 8 8 A R - 0 0 130 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.404 47.0-116.6 -56.8 134.5 22.2 -4.6 4.1 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.455 52.8 165.8 -77.4 73.1 24.4 -1.5 3.5 10 10 A L E +D 23 0B 85 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.738 7.7 172.7 -91.3 136.2 27.7 -3.3 4.1 11 11 A V E -D 22 0B 15 11,-2.7 11,-2.8 -2,-0.4 2,-0.4 -0.922 35.0-101.9-136.5 162.3 30.9 -1.7 3.1 12 12 A T E -D 21 0B 61 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.693 38.0-173.4 -85.7 134.7 34.6 -2.3 3.5 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.4 -0.886 15.8-144.4-120.4 154.0 36.4 -0.3 6.2 14 14 A R E +DE 19 65B 103 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.996 27.4 162.8-118.4 132.9 40.1 -0.1 7.1 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.8 -2,-0.4 49,-0.1 -0.995 66.0 -1.4-152.3 137.7 41.1 0.4 10.7 16 16 A G T 3 S- 0 0 65 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.768 131.9 -58.2 47.7 27.9 44.4 -0.1 12.6 17 17 A G T 3 S+ 0 0 69 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.405 116.0 111.0 90.2 -0.6 45.7 -1.3 9.2 18 18 A Q E < -D 15 0B 46 -3,-2.8 -3,-2.4 2,-0.0 2,-0.4 -0.820 63.3-126.5-114.0 146.0 43.1 -4.1 8.7 19 19 A L E +D 14 0B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.743 34.8 164.7 -90.1 138.2 40.1 -4.6 6.3 20 20 A K E -D 13 0B 49 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.4 -0.965 36.2-117.0-144.4 155.8 36.7 -5.4 7.8 21 21 A E E -D 12 0B 99 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.818 38.9-179.8 -92.0 138.8 33.1 -5.4 6.6 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.5 -0.989 26.5-119.3-145.0 156.3 30.8 -3.0 8.4 23 23 A L E -Df 10 84B 14 60,-2.9 62,-3.2 -2,-0.3 2,-0.9 -0.764 18.3-136.8 -99.7 123.6 27.2 -1.8 8.4 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.716 33.6-176.6 -78.8 106.6 26.2 1.8 7.6 25 25 A D > - 0 0 18 60,-2.6 3,-1.0 -2,-0.9 62,-0.3 -0.892 28.3-178.6-121.4 107.6 23.6 2.3 10.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.2 -1,-0.1 0.613 87.4 62.9 -74.2 -13.7 21.6 5.5 10.6 27 27 A G T 3 S+ 0 0 16 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.650 87.4 86.6 -81.5 -16.9 19.8 4.1 13.7 28 28 A A < - 0 0 19 -3,-1.0 59,-3.0 57,-0.2 60,-0.2 -0.745 57.5-164.6 -93.2 126.1 23.1 3.8 15.7 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.803 78.0 33.4 -67.7 -32.9 24.3 6.8 17.7 30 30 A D S S- 0 0 43 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.699 83.4-107.3-126.0 170.5 27.7 5.3 17.9 31 31 A T - 0 0 0 43,-0.4 45,-3.0 -2,-0.2 2,-0.5 -0.910 34.9-175.5-107.0 122.1 30.2 3.1 16.1 32 32 A V E -gH 76 84B 8 52,-1.0 52,-3.2 -2,-0.5 2,-0.3 -0.975 1.8-169.6-126.1 119.0 30.5 -0.4 17.5 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.3 -2,-0.5 3,-0.2 -0.813 30.2 -99.9-109.4 150.7 33.1 -3.0 16.3 34 34 A E - 0 0 68 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.214 66.7 -65.1 -58.8 155.2 33.4 -6.7 17.0 35 35 A E S S+ 0 0 110 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.127 79.5 138.6 -51.9 131.8 36.1 -7.6 19.5 36 36 A M - 0 0 30 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.961 54.2 -92.0-164.2 163.9 39.5 -6.7 18.2 37 37 A N + 0 0 155 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.763 40.1 175.9 -88.7 133.5 42.8 -5.1 19.3 38 38 A L - 0 0 16 -2,-0.4 2,-0.0 2,-0.1 -2,-0.0 -0.993 30.8-109.9-132.1 144.0 43.2 -1.4 18.9 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.346 71.6 23.1 -69.1 149.7 46.2 0.7 20.1 40 40 A G S S- 0 0 65 19,-0.1 -2,-0.1 -2,-0.0 2,-0.1 -0.279 94.8 -28.1 99.9-175.8 46.1 3.1 23.0 41 41 A K - 0 0 93 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.401 52.8-173.4 -77.4 148.8 44.0 3.8 26.1 42 42 A W - 0 0 124 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.949 13.3-142.6-135.2 164.1 40.4 2.9 26.4 43 43 A K E -I 58 0B 44 15,-1.7 15,-3.2 -2,-0.3 2,-0.1 -0.970 26.6-110.3-123.7 139.1 37.7 3.4 28.9 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.467 46.7 168.2 -63.7 139.8 34.9 1.0 30.0 45 45 A K E -I 56 0B 72 11,-2.2 11,-2.8 -2,-0.1 2,-0.4 -0.957 28.6-133.3-147.4 159.5 31.5 2.1 28.8 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.968 19.6-173.6-120.5 145.2 28.0 0.7 28.5 47 47 A I E -I 54 0B 21 7,-2.1 7,-2.5 -2,-0.4 2,-0.3 -0.977 7.1-153.8-138.8 142.6 25.7 0.9 25.5 48 48 A G E +I 53 0B 37 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.903 25.0 135.6-126.9 147.4 22.1 -0.1 25.0 49 49 A G E > -I 52 0B 36 3,-1.9 3,-2.1 -2,-0.3 2,-0.1 -0.757 65.2 -21.2-153.4-153.6 19.8 -1.2 22.2 50 50 A I T 3 S+ 0 0 26 1,-0.3 101,-2.5 -2,-0.2 102,-0.6 -0.436 132.0 24.3 -61.6 135.6 17.1 -3.8 21.6 51 51 A G T 3 S- 0 0 30 100,-0.2 -1,-0.3 99,-0.2 2,-0.2 0.376 122.1 -90.7 83.9 -5.2 17.6 -6.6 24.0 52 52 A G E < -I 49 0B 26 -3,-2.1 -3,-1.9 100,-0.1 2,-0.3 -0.666 62.0 -20.0 116.1-155.1 19.4 -4.4 26.5 53 53 A F E -I 48 0B 147 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.664 41.9-173.7-106.6 147.8 22.8 -3.2 27.6 54 54 A I E -I 47 0B 23 -7,-2.5 -7,-2.1 -2,-0.3 2,-0.4 -0.937 27.5-112.9-130.3 159.8 26.4 -4.5 27.0 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.766 39.9 174.1 -88.3 135.2 29.8 -3.5 28.2 56 56 A V E -I 45 0B 6 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.863 33.2-115.4-133.1 168.0 32.2 -2.1 25.5 57 57 A R E -IJ 44 77B 41 20,-2.5 20,-1.8 -2,-0.3 2,-0.7 -0.948 29.1-143.3-106.7 123.9 35.7 -0.6 25.4 58 58 A Q E -IJ 43 76B 44 -15,-3.2 -15,-1.7 -2,-0.5 2,-0.5 -0.802 17.2-175.7 -96.4 115.1 35.7 3.1 24.3 59 59 A Y E - J 0 75B 9 16,-2.9 16,-2.9 -2,-0.7 3,-0.3 -0.937 13.7-150.9-105.8 128.7 38.6 4.2 22.1 60 60 A D E + 0 0 91 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.644 66.1 11.2 -99.6 153.2 38.7 7.9 21.2 61 61 A Q E S+ 0 0 161 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.880 78.4 163.5 54.4 50.2 40.2 9.6 18.2 62 62 A I E - J 0 73B 20 11,-2.9 11,-2.1 -3,-0.3 2,-0.3 -0.865 35.8-128.0-102.5 122.1 40.7 6.5 16.1 63 63 A P E + J 0 72B 80 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.541 32.2 173.4 -66.7 127.1 41.2 6.8 12.3 64 64 A I E -EJ 15 71B 5 7,-2.5 7,-2.8 -2,-0.3 2,-0.6 -0.993 24.2-146.7-129.1 144.1 38.9 4.7 10.1 65 65 A E E -EJ 14 70B 67 -51,-2.5 -51,-2.1 -2,-0.3 2,-0.7 -0.954 18.0-165.3-107.5 117.5 38.5 4.7 6.3 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.1 -2,-0.6 -53,-0.2 -0.898 69.5 -31.4-111.7 109.8 35.0 3.9 5.4 67 67 A C T 3 S- 0 0 53 -55,-2.2 -1,-0.2 -2,-0.7 -54,-0.1 0.879 128.4 -44.9 49.2 40.9 34.4 3.0 1.8 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.438 117.5 111.2 87.4 0.1 37.3 5.3 0.8 69 69 A H E < - J 0 66B 70 -3,-2.1 -3,-3.2 2,-0.0 2,-0.3 -0.925 64.0-126.2-112.7 134.0 36.3 8.3 3.1 70 70 A K E + J 0 65B 80 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.535 30.5 168.8 -83.3 136.9 38.4 9.2 6.1 71 71 A A E - J 0 64B 3 -7,-2.8 -7,-2.5 -2,-0.3 2,-0.4 -0.960 16.0-165.3-133.3 156.6 37.0 9.6 9.6 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.912 43.2 96.7-140.5 112.2 38.7 10.0 13.0 73 73 A G E - J 0 62B 9 -11,-2.1 -11,-2.9 -2,-0.4 2,-0.3 -0.893 67.4 -27.8-168.6-164.0 36.5 9.4 16.1 74 74 A T E - 0 0 48 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.4 -0.542 46.3-174.4 -79.0 131.4 35.2 7.3 18.8 75 75 A V E - J 0 59B 0 -16,-2.9 -16,-2.9 -2,-0.3 2,-0.4 -0.995 10.2-154.2-127.6 127.1 35.0 3.6 18.3 76 76 A L E -gJ 32 58B 2 -45,-3.0 -43,-3.3 -2,-0.4 2,-0.4 -0.804 8.2-158.1 -99.0 142.9 33.4 1.2 20.8 77 77 A V E +gJ 33 57B 0 -20,-1.8 -20,-2.5 -2,-0.4 -43,-0.2 -0.992 36.8 102.5-126.3 125.6 34.6 -2.4 20.8 78 78 A G S S- 0 0 0 -45,-2.3 2,-0.8 -2,-0.4 -43,-0.4 -0.965 70.6 -29.8-177.6-171.1 32.5 -5.2 22.2 79 79 A P + 0 0 75 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.507 69.7 136.6 -73.2 105.2 30.2 -8.2 21.5 80 80 A T - 0 0 20 -2,-0.8 -45,-0.2 1,-0.0 3,-0.1 -0.985 54.0-138.8-144.3 147.1 28.3 -7.6 18.3 81 81 A P S S+ 0 0 114 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 0.531 93.9 39.4 -77.0 -6.1 27.4 -9.9 15.3 82 82 A V S S- 0 0 38 -50,-0.1 2,-0.4 -59,-0.0 -60,-0.1 -0.997 82.3-119.3-149.4 131.7 28.2 -7.0 13.0 83 83 A N - 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0 0 66 -2,-0.5 3,-0.2 -8,-0.2 -8,-0.1 -0.289 15.0-130.7 -79.9 173.5 21.4 14.6 7.8 105 5 B L S S+ 0 0 2 -10,-0.4 -14,-0.2 1,-0.2 -15,-0.1 0.170 74.2 110.0-119.6 17.8 22.6 12.5 10.7 106 6 B W S S+ 0 0 190 -15,-0.1 2,-0.3 -16,-0.1 -1,-0.2 0.842 94.1 19.5 -53.4 -38.7 23.8 15.1 13.1 107 7 B K S S- 0 0 163 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.826 113.0 -66.6-125.5 169.4 20.8 14.0 15.2 108 8 B R - 0 0 136 -2,-0.3 2,-2.3 1,-0.1 -81,-0.1 -0.344 53.0-119.6 -57.2 129.7 18.7 10.9 15.3 109 9 B P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.492 49.4 168.7 -77.4 76.3 16.8 10.7 12.0 110 10 B L E +K 123 0C 85 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.754 4.4 170.2 -91.2 135.2 13.3 10.8 13.6 111 11 B V E -K 122 0C 13 11,-2.7 11,-2.9 -2,-0.4 2,-0.4 -0.877 37.0 -94.1-137.3 168.3 10.3 11.4 11.4 112 12 B T E -K 121 0C 63 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.720 40.4-176.2 -87.4 131.5 6.5 11.3 11.7 113 13 B I E -KL 120 166C 1 7,-3.2 7,-2.4 -2,-0.4 2,-0.4 -0.847 15.4-144.8-118.7 161.4 4.8 8.0 10.7 114 14 B R E +KL 119 165C 119 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.995 23.6 164.0-126.7 127.6 1.1 7.1 10.5 115 15 B I E - 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