==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-OCT-99 1D4S . COMPND 2 MOLECULE: PROTEIN (HIV-1 PROTEASE); . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR K.D.WATENPAUGH,M.N.JANAKIRAMAN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 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 . 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 . 30 15.2 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 . 7 3.5 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 1 0 0 1 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 3 2 0 0 2 3 1 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,-1.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-168.2 30.1 39.4 4.8 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.875 360.0-160.7-102.6 133.0 30.1 36.9 1.9 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.8 -2,-0.5 2,-0.1 -0.950 0.8-157.5-120.6 121.9 29.0 33.4 2.6 4 4 A T - 0 0 66 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.366 18.8-129.8 -86.0 166.4 29.7 30.4 0.4 5 5 A L S S+ 0 0 2 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.319 76.5 105.6-108.4 18.1 27.7 27.2 0.4 6 6 A W S S+ 0 0 169 185,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.925 92.8 25.8 -59.4 -38.4 30.4 24.6 0.8 7 7 A Q S S- 0 0 133 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.610 108.9 -73.3-116.2 177.6 29.3 24.2 4.4 8 8 A R - 0 0 109 -2,-0.2 2,-2.2 1,-0.1 119,-0.1 -0.555 51.0-116.6 -68.9 141.1 26.0 24.8 6.2 9 9 A P + 0 0 6 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.487 48.8 176.1 -77.7 75.6 25.6 28.6 6.6 10 10 A L E +D 23 0B 65 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.696 5.9 173.2 -89.3 133.5 25.7 28.6 10.4 11 11 A V E -D 22 0B 16 11,-3.0 11,-4.5 -2,-0.4 2,-0.4 -0.919 31.1-117.1-131.8 159.6 25.7 31.9 12.3 12 12 A T E -D 21 0B 68 -2,-0.3 55,-1.3 9,-0.3 2,-0.3 -0.742 33.0-171.6 -93.5 138.1 25.4 32.8 16.0 13 13 A I E -DE 20 66B 0 7,-3.7 7,-3.2 -2,-0.4 2,-0.4 -0.840 15.5-139.5-123.5 169.4 22.4 34.8 17.1 14 14 A K E +DE 19 65B 91 51,-1.1 51,-1.7 -2,-0.3 2,-0.3 -0.996 32.7 150.0-129.0 130.4 21.4 36.5 20.3 15 15 A I E > +D 18 0B 5 3,-1.3 3,-1.9 -2,-0.4 49,-0.1 -0.923 64.1 2.2-161.6 136.3 17.9 36.3 21.8 16 16 A G T 3 S- 0 0 52 47,-0.4 3,-0.1 -2,-0.3 21,-0.1 0.734 127.5 -61.0 59.6 22.3 16.3 36.4 25.2 17 17 A G T 3 S+ 0 0 85 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.714 114.3 116.9 77.2 20.9 19.8 36.9 26.6 18 18 A Q E < -D 15 0B 82 -3,-1.9 -3,-1.3 2,-0.0 -1,-0.2 -0.961 60.4-139.8-126.1 117.6 20.9 33.5 25.2 19 19 A L E +D 14 0B 114 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.537 35.6 173.5 -71.1 136.8 23.7 33.2 22.6 20 20 A K E -D 13 0B 25 -7,-3.2 -7,-3.7 -2,-0.2 2,-0.4 -0.916 32.6-118.9-144.4 169.7 22.8 30.6 20.0 21 21 A E E +D 12 0B 112 -9,-0.3 2,-0.3 -2,-0.3 -9,-0.3 -0.927 36.0 179.3-114.0 132.8 23.7 29.0 16.7 22 22 A A E -D 11 0B 0 -11,-4.5 -11,-3.0 -2,-0.4 2,-0.5 -0.911 28.6-119.4-136.6 164.8 21.5 29.2 13.7 23 23 A L E -Df 10 84B 12 60,-1.9 62,-2.6 -2,-0.3 2,-1.1 -0.863 22.4-135.3-102.2 126.0 21.0 28.2 10.0 24 24 A L E + f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.5 62,-0.1 -0.729 34.9 179.7 -81.8 102.0 20.6 30.9 7.4 25 25 A D > - 0 0 21 60,-1.9 3,-0.9 -2,-1.1 62,-0.3 -0.919 22.3-178.5-115.3 106.0 17.7 29.3 5.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.2 1,-0.2 -1,-0.1 0.464 81.7 65.1 -80.1 -4.3 16.3 31.2 2.5 27 27 A G T 3 S+ 0 0 13 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.571 85.6 89.7 -92.9 -11.6 13.6 28.6 1.8 28 28 A A < - 0 0 17 -3,-0.9 59,-2.8 57,-0.2 60,-0.3 -0.720 59.0-163.2 -89.5 122.7 12.0 29.4 5.1 29 29 A D S S+ 0 0 60 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.918 79.0 33.0 -68.0 -36.5 9.3 32.0 5.2 30 30 A D S S- 0 0 42 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.665 83.1-110.0-116.1 173.6 9.6 32.3 9.0 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.921 33.6-176.2-105.8 120.6 12.2 31.9 11.7 32 32 A V E -gH 76 84B 6 52,-1.7 52,-2.9 -2,-0.5 2,-0.3 -0.983 0.4-174.7-121.4 126.6 11.8 28.9 14.0 33 33 A L E -g 77 0B 0 43,-2.4 45,-1.9 -2,-0.4 47,-0.4 -0.773 34.1 -92.9-117.9 160.3 14.0 28.1 17.0 34 34 A E E S-g 78 0B 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.390 71.6 -60.5 -67.2 156.1 14.2 25.2 19.4 35 35 A E S S+ 0 0 97 43,-0.6 2,-0.3 45,-0.1 -1,-0.2 0.074 75.9 138.4 -38.7 136.5 12.1 25.5 22.5 36 36 A M - 0 0 17 -3,-0.1 2,-0.7 2,-0.0 41,-0.1 -0.985 52.2 -90.3-170.8 169.9 12.8 28.4 24.8 37 37 A S + 0 0 103 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.820 38.6 177.4-102.5 121.5 11.2 31.1 27.0 38 38 A L - 0 0 13 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.899 29.2-113.0-117.0 148.0 10.4 34.4 25.4 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.363 74.6 32.9 -79.2 158.9 8.6 37.3 27.1 40 40 A G S S- 0 0 66 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.258 98.7 -48.3 89.0 179.1 5.1 38.6 26.2 41 41 A R - 0 0 240 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.528 51.9-164.7 -87.6 157.1 2.1 36.7 24.9 42 42 A W - 0 0 110 -2,-0.2 17,-0.2 17,-0.1 34,-0.0 -0.956 11.6-135.4-134.5 160.9 2.3 34.2 22.0 43 43 A K E -I 58 0B 106 15,-1.9 15,-3.0 -2,-0.3 2,-0.2 -0.852 26.0-112.4-116.0 151.3 -0.3 32.5 19.8 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.586 44.9 169.2 -78.6 141.7 -0.4 28.9 18.8 45 45 A K E -I 56 0B 75 11,-2.6 11,-2.6 -2,-0.2 2,-0.5 -0.974 30.5-129.6-146.4 163.5 0.3 28.2 15.1 46 46 A M E -I 55 0B 111 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.955 23.0-179.9-119.4 120.7 1.0 25.4 12.7 47 47 A I E -I 54 0B 23 7,-1.7 7,-2.1 -2,-0.5 2,-0.2 -0.971 11.0-154.4-121.1 136.4 4.0 25.5 10.3 48 48 A G E +I 53 0B 38 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.664 23.2 147.7-105.0 158.8 4.8 22.8 7.8 49 49 A G E > -I 52 0B 21 3,-1.0 3,-2.5 -2,-0.2 2,-0.2 -0.849 64.0 -31.7-164.6-169.9 8.1 21.8 6.2 50 50 A I T 3 S+ 0 0 28 1,-0.3 101,-1.7 -2,-0.2 102,-0.4 -0.497 134.7 30.7 -61.9 126.1 9.8 18.6 4.9 51 51 A G T 3 S- 0 0 30 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.077 120.7 -94.1 111.3 -21.1 8.4 16.0 7.3 52 52 A G E < -I 49 0B 26 -3,-2.5 -3,-1.0 100,-0.2 2,-0.3 -0.752 66.2 -17.6 113.9-160.6 5.1 17.7 7.9 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.621 41.8-170.8 -93.0 147.2 3.7 20.1 10.5 54 54 A I E -I 47 0B 18 -7,-2.1 -7,-1.7 -2,-0.3 2,-0.3 -0.984 27.9-120.9-128.6 138.2 4.9 21.0 14.0 55 55 A K E -I 46 0B 122 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.631 39.0-178.4 -79.4 137.5 2.9 23.1 16.4 56 56 A V E -I 45 0B 3 -11,-2.6 -11,-2.6 -2,-0.3 2,-0.5 -0.917 30.3-122.1-134.2 162.4 4.8 26.3 17.4 57 57 A R E -IJ 44 77B 47 20,-3.0 20,-2.8 -2,-0.3 2,-0.6 -0.943 30.3-143.5-105.5 122.0 4.3 29.3 19.7 58 58 A Q E -IJ 43 76B 35 -15,-3.0 -15,-1.9 -2,-0.5 2,-0.4 -0.859 16.5-173.5 -97.7 115.8 4.4 32.6 17.7 59 59 A Y E - J 0 75B 8 16,-3.0 16,-3.5 -2,-0.6 3,-0.3 -0.851 11.6-152.0-102.4 133.6 6.0 35.6 19.4 60 60 A D E + 0 0 62 -19,-0.5 14,-0.1 -2,-0.4 13,-0.0 -0.650 66.1 21.0-107.3 164.8 5.9 39.0 17.6 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.912 79.6 168.4 48.3 53.5 8.1 42.1 17.6 62 62 A I E - J 0 73B 16 11,-1.6 11,-1.3 -3,-0.3 2,-0.5 -0.797 32.1-132.4-101.0 138.0 11.2 40.1 18.9 63 63 A L E + J 0 72B 104 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.746 29.2 176.1 -87.4 132.4 14.7 41.6 18.9 64 64 A I E - J 0 71B 0 7,-4.0 7,-0.8 -2,-0.5 2,-0.7 -0.997 22.4-150.1-135.9 138.7 17.4 39.3 17.4 65 65 A E E +EJ 14 70B 69 -51,-1.7 -51,-1.1 -2,-0.4 2,-0.5 -0.922 21.3 177.0-109.1 108.4 21.1 40.0 16.9 66 66 A I E S-E 13 0B 0 3,-2.6 3,-0.3 -2,-0.7 -53,-0.2 -0.937 72.9 -10.3-117.0 115.3 22.5 38.0 13.9 67 67 A C S S- 0 0 47 -55,-1.3 -1,-0.2 -2,-0.5 3,-0.1 0.990 132.2 -54.2 60.9 51.4 26.1 38.5 12.8 68 68 A G S S+ 0 0 67 -3,-0.3 2,-0.5 -56,-0.2 -1,-0.2 0.677 114.3 131.9 51.4 26.6 26.2 41.4 15.2 69 69 A H - 0 0 75 -3,-0.3 -3,-2.6 2,-0.0 -1,-0.2 -0.929 54.1-136.4-112.3 120.1 23.2 42.8 13.3 70 70 A K E + J 0 65B 157 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.440 33.2 159.3 -73.4 150.5 20.0 44.0 15.1 71 71 A A E - 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