==== 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 ASPARTYL PROTEASE 25-APR-97 1QBS . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.ALA,C.-H.CHANG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9983.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 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 . 24 12.1 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 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 3 1 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 80 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 160.2 -12.6 39.5 29.7 2 2 A Q E -A 198 0A 124 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.840 360.0-158.7 -97.5 136.7 -14.5 37.9 26.9 3 3 A V E -A 197 0A 28 194,-3.5 194,-2.5 -2,-0.5 2,-0.1 -0.934 4.9-155.1-117.5 115.8 -12.6 35.2 25.2 4 4 A T - 0 0 58 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.436 22.2-126.2 -80.2 173.1 -13.4 34.0 21.7 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 -0.001 78.4 106.4-115.4 29.4 -12.2 30.5 20.8 6 6 A W S S+ 0 0 179 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.760 92.0 28.7 -74.8 -21.7 -10.2 31.1 17.7 7 7 A Q S S- 0 0 138 -3,-0.3 -1,-0.1 180,-0.0 0, 0.0 -0.935 109.7 -81.2-131.3 155.7 -7.2 30.5 19.7 8 8 A R - 0 0 109 -2,-0.3 2,-1.3 1,-0.1 119,-0.1 -0.382 47.6-116.8 -59.8 137.3 -6.7 28.3 22.8 9 9 A P + 0 0 5 0, 0.0 15,-3.0 0, 0.0 2,-0.4 -0.659 46.7 173.2 -85.6 94.7 -7.9 30.2 25.8 10 10 A L E -D 23 0B 91 -2,-1.3 2,-0.3 13,-0.2 13,-0.2 -0.794 8.3-176.2-105.4 141.9 -4.7 30.5 27.8 11 11 A V E -D 22 0B 6 11,-2.5 11,-2.6 -2,-0.4 2,-0.5 -0.932 26.8-113.9-134.1 154.4 -4.3 32.4 31.0 12 12 A T E -D 21 0B 84 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.805 35.3-177.0 -87.5 133.7 -1.6 33.3 33.3 13 13 A I E -DE 20 66B 2 7,-3.3 7,-2.4 -2,-0.5 2,-0.5 -0.925 20.2-151.0-121.7 154.1 -1.7 31.9 36.9 14 14 A K E +DE 19 65B 97 51,-2.3 51,-2.2 -2,-0.3 2,-0.4 -0.996 26.8 162.6-117.2 129.7 0.4 32.2 40.0 15 15 A I E > -DE 18 64B 1 3,-2.0 3,-2.6 -2,-0.5 49,-0.1 -0.998 67.2 -4.9-139.7 132.8 0.3 29.2 42.3 16 16 A G T 3 S- 0 0 50 47,-0.7 3,-0.1 -2,-0.4 21,-0.1 0.837 128.3 -55.7 56.0 31.8 2.8 28.5 45.0 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.297 114.9 107.4 87.4 -11.0 5.0 31.3 44.1 18 18 A Q E < -D 15 0B 66 -3,-2.6 -3,-2.0 0, 0.0 2,-0.5 -0.730 64.0-130.7-111.7 148.6 5.4 30.3 40.5 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.878 34.3 163.3-103.8 128.5 4.0 31.7 37.3 20 20 A K E -D 13 0B 42 -7,-2.4 -7,-3.3 -2,-0.5 2,-0.4 -0.877 34.8-126.2-128.3 161.9 2.4 29.4 34.7 21 21 A E E -D 12 0B 124 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.901 33.4-175.9-104.3 145.0 0.1 29.5 31.7 22 22 A A E -D 11 0B 2 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.4 -0.962 25.0-115.5-141.5 154.6 -3.0 27.3 31.9 23 23 A L E -Df 10 84B 6 60,-3.0 62,-3.2 -2,-0.3 2,-0.7 -0.765 24.2-129.4 -92.5 130.2 -5.9 26.3 29.6 24 24 A L E - f 0 85B 9 -15,-3.0 2,-0.6 -2,-0.4 62,-0.2 -0.718 34.9-171.7 -79.5 118.1 -9.4 27.3 30.5 25 25 A D > + 0 0 16 60,-3.2 3,-1.7 -2,-0.7 62,-0.4 -0.790 28.7 179.6-129.8 100.2 -11.2 24.1 30.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.684 86.4 59.9 -69.3 -13.0 -15.0 23.7 30.4 27 27 A G T 3 S+ 0 0 14 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.584 88.0 82.0 -90.1 -5.5 -14.7 20.0 29.9 28 28 A A < - 0 0 18 -3,-1.7 59,-2.8 57,-0.2 60,-0.1 -0.813 60.4-159.3 -98.7 134.6 -12.6 19.3 32.9 29 29 A D S S+ 0 0 63 -2,-0.4 59,-1.6 57,-0.2 2,-0.2 0.871 78.1 29.2 -78.8 -29.9 -14.3 18.9 36.2 30 30 A D S S- 0 0 55 57,-0.2 2,-0.4 58,-0.1 57,-0.2 -0.673 85.7-103.0-120.2 171.1 -11.2 19.5 38.1 31 31 A T E -g 75 0B 0 43,-0.5 45,-1.7 -2,-0.2 2,-0.4 -0.802 33.4-175.6 -96.9 137.2 -7.9 21.4 37.7 32 32 A V E -gH 76 84B 4 52,-2.0 52,-3.1 -2,-0.4 2,-0.3 -0.990 1.4-171.4-141.1 126.6 -4.8 19.5 36.9 33 33 A L E -g 77 0B 0 43,-2.7 45,-1.8 -2,-0.4 47,-0.2 -0.832 29.7-102.8-113.1 149.0 -1.4 21.0 36.7 34 34 A E E -g 78 0B 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.133 67.0 -56.2 -66.5 168.1 1.8 19.5 35.5 35 35 A E S S+ 0 0 106 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.152 75.5 151.0 -53.3 131.3 4.3 18.3 38.0 36 36 A M - 0 0 17 -3,-0.1 2,-0.6 2,-0.1 -3,-0.0 -0.989 50.4 -86.9-161.5 163.5 5.4 21.0 40.4 37 37 A S + 0 0 95 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.696 50.2 156.1 -75.3 109.3 6.7 21.9 43.8 38 38 A L - 0 0 16 -2,-0.6 2,-0.2 2,-0.1 -2,-0.1 -0.990 36.2-128.5-137.7 129.2 3.8 22.4 46.2 39 39 A P + 0 0 116 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.477 58.7 24.8 -80.7 151.0 4.3 22.0 49.9 40 40 A G S S- 0 0 62 -2,-0.2 2,-0.2 19,-0.0 -2,-0.1 -0.673 89.6 -17.6 116.6-161.8 2.3 19.9 52.1 41 41 A R + 0 0 169 -2,-0.3 19,-0.3 19,-0.1 2,-0.3 -0.601 53.7 167.2 -92.8 152.6 0.1 16.9 52.2 42 42 A W - 0 0 110 -2,-0.2 17,-0.2 17,-0.1 15,-0.1 -0.925 24.4-133.5-150.4 173.8 -1.5 15.3 49.3 43 43 A K E -I 58 0B 87 15,-2.0 15,-4.0 -2,-0.3 2,-0.3 -0.992 25.1-113.5-132.5 144.9 -3.4 12.2 48.3 44 44 A P E +I 57 0B 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.603 41.7 167.5 -70.6 138.4 -2.9 9.9 45.2 45 45 A K E -I 56 0B 93 11,-3.0 11,-3.5 -2,-0.3 2,-0.4 -0.943 24.8-140.6-137.7 156.9 -6.0 10.0 43.0 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 16.9-167.1-120.3 144.8 -6.3 8.6 39.4 47 47 A I E -I 54 0B 31 7,-2.2 7,-2.8 -2,-0.4 2,-0.4 -0.922 12.6-133.9-127.7 152.4 -8.2 10.4 36.8 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.861 29.7 158.2-108.5 136.8 -9.4 9.3 33.4 49 49 A G E > -I 52 0B 25 3,-2.8 3,-1.1 -2,-0.4 2,-0.4 -0.552 56.4 -55.6-128.4-157.2 -9.0 11.2 30.2 50 50 A I T 3 S+ 0 0 26 1,-0.2 102,-0.9 -2,-0.2 99,-0.3 -0.724 129.7 28.2 -78.1 134.1 -9.0 10.5 26.5 51 51 A G T 3 S- 0 0 30 -2,-0.4 2,-0.3 128,-0.4 -1,-0.2 0.308 126.1 -70.6 101.8 -17.7 -6.3 8.0 26.2 52 52 A G E < -I 49 0B 25 -3,-1.1 -3,-2.8 98,-0.2 2,-0.3 -0.823 66.5 -39.2 123.4-169.1 -6.5 6.5 29.6 53 53 A F E -I 48 0B 159 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.750 37.0-165.1-107.6 147.1 -5.9 7.2 33.2 54 54 A I E -I 47 0B 19 -7,-2.8 -7,-2.2 -2,-0.3 2,-0.4 -0.859 22.8-121.1-120.4 163.9 -3.2 8.9 35.1 55 55 A K E +I 46 0B 156 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.878 37.0 178.5 -99.7 140.8 -2.2 9.0 38.8 56 56 A V E -I 45 0B 4 -11,-3.5 -11,-3.0 -2,-0.4 2,-0.6 -0.920 29.1-122.0-140.2 150.6 -2.3 12.4 40.3 57 57 A R E -IJ 44 77B 61 20,-3.3 20,-3.0 -2,-0.3 2,-0.6 -0.922 25.9-141.5-102.8 130.9 -1.6 13.8 43.6 58 58 A Q E -IJ 43 76B 37 -15,-4.0 -15,-2.0 -2,-0.6 2,-0.4 -0.823 17.5-175.1 -89.6 119.0 -4.5 15.7 45.1 59 59 A Y E - J 0 75B 6 16,-2.9 16,-2.5 -2,-0.6 3,-0.3 -0.936 13.8-150.8-108.3 131.6 -3.8 18.9 47.1 60 60 A D E + 0 0 55 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.747 66.7 16.8-103.1 152.7 -6.7 20.6 48.9 61 61 A Q E S+ 0 0 144 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.896 78.0 163.5 62.6 42.4 -7.2 24.2 49.7 62 62 A I E - J 0 73B 23 11,-3.4 11,-2.0 -3,-0.3 2,-0.5 -0.796 33.7-129.6 -97.0 134.8 -4.6 25.7 47.3 63 63 A L E + J 0 72B 84 -2,-0.4 -47,-0.7 9,-0.2 2,-0.4 -0.715 28.4 177.4 -88.9 131.3 -4.6 29.3 46.4 64 64 A I E -EJ 15 71B 0 7,-3.2 7,-3.2 -2,-0.5 2,-0.5 -0.967 20.9-152.6-129.4 143.7 -4.4 30.2 42.9 65 65 A E E -EJ 14 70B 67 -51,-2.2 -51,-2.3 -2,-0.4 2,-0.5 -0.990 18.4-173.8-114.0 126.0 -4.5 33.6 41.2 66 66 A I E > -EJ 13 69B 2 3,-3.4 3,-1.8 -2,-0.5 -53,-0.2 -0.985 63.9 -34.5-134.0 115.9 -5.9 33.3 37.7 67 67 A X T 3 S- 0 0 73 -55,-2.7 -53,-0.1 -2,-0.5 -56,-0.0 -0.412 127.5 -33.6 51.7-141.7 -5.8 36.3 35.6 68 68 A G T 3 S+ 0 0 74 -3,-0.1 2,-0.3 -55,-0.0 -1,-0.2 0.390 122.3 96.7 -80.7 13.3 -6.4 39.0 38.3 69 69 A H E < - J 0 66B 63 -3,-1.8 -3,-3.4 2,-0.0 2,-0.5 -0.754 61.5-143.4-120.7 144.9 -8.7 36.8 40.3 70 70 A K E + J 0 65B 140 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.888 22.1 168.6-115.7 130.3 -8.0 34.7 43.3 71 71 A A E - J 0 64B 2 -7,-3.2 -7,-3.2 -2,-0.5 2,-0.4 -0.913 20.5-147.5-130.1 163.2 -9.5 31.4 44.1 72 72 A I E + J 0 63B 73 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.984 41.4 101.2-128.2 138.5 -8.9 28.6 46.5 73 73 A G E - J 0 62B 12 -11,-2.0 -11,-3.4 -2,-0.4 2,-0.4 -0.987 64.8 -39.6 177.5-169.2 -9.5 24.9 45.9 74 74 A T E - 0 0 38 -2,-0.3 -43,-0.5 -14,-0.2 2,-0.4 -0.686 44.4-171.1 -83.2 132.0 -8.2 21.4 45.1 75 75 A V E -gJ 31 59B 0 -16,-2.5 -16,-2.9 -2,-0.4 2,-0.5 -0.986 11.4-150.3-124.1 138.5 -5.5 21.1 42.5 76 76 A L E -gJ 32 58B 1 -45,-1.7 -43,-2.7 -2,-0.4 2,-0.4 -0.892 11.5-158.9 -98.6 130.1 -4.3 17.7 41.2 77 77 A V E +gJ 33 57B 1 -20,-3.0 -20,-3.3 -2,-0.5 -43,-0.2 -0.924 34.5 114.7-115.7 144.4 -0.7 17.6 40.2 78 78 A G E S-g 34 0B 2 -45,-1.8 2,-2.2 -2,-0.4 -43,-0.5 -0.979 71.7 -48.5 175.2 177.3 0.5 15.0 37.7 79 79 A P + 0 0 73 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.358 70.0 148.3 -77.1 63.1 1.9 14.1 34.3 80 80 A T - 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