==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 29-MAY-12 4FE6 . COMPND 2 MOLECULE: HIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR A.M.SILVA,M.EISSENSTAT,T.GUERASSINA,S.GULNIK,E.AFONINA,B.YU, . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6880.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 59 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 30.3 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 . 3 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 . 12 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 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 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 0 PARALLEL BRIDGES PER LADDER . 1 1 0 0 0 1 1 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 0 0 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 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 0 143 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 163.5 -12.9 39.2 29.4 2 2 A Q - 0 0 177 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.764 360.0-162.4 -90.3 139.5 -14.6 37.5 26.5 3 3 A I - 0 0 76 -2,-0.4 2,-0.1 6,-0.0 0, 0.0 -0.975 3.3-153.7-126.8 120.8 -12.4 34.8 24.8 4 4 A T - 0 0 91 -2,-0.4 3,-0.4 1,-0.1 0, 0.0 -0.431 19.4-126.0 -91.7 170.5 -13.1 33.4 21.3 5 5 A L S S+ 0 0 124 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.232 77.4 105.0-112.9 21.4 -12.1 30.0 20.3 6 6 A W S S+ 0 0 227 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.731 93.3 31.8 -68.7 -24.9 -10.0 30.4 17.1 7 7 A Q S S- 0 0 162 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.904 108.9 -78.5-125.0 163.3 -7.0 29.7 19.3 8 8 A R - 0 0 194 -2,-0.3 2,-2.0 1,-0.1 -2,-0.1 -0.349 48.1-118.5 -55.4 132.6 -6.4 27.6 22.4 9 9 A P + 0 0 25 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.506 49.4 169.3 -77.8 82.8 -7.8 29.5 25.4 10 10 A L E +A 23 0A 75 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.733 9.8 179.9 -97.6 142.4 -4.5 29.9 27.4 11 11 A V E -A 22 0A 10 11,-2.5 11,-2.4 -2,-0.3 2,-0.4 -0.937 31.0-111.7-134.1 159.0 -4.1 32.1 30.4 12 12 A T E -A 21 0A 90 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.778 37.2-172.0 -92.9 136.9 -1.3 32.9 32.7 13 13 A I E -AB 20 66A 4 7,-2.5 7,-2.2 -2,-0.4 2,-0.5 -0.891 18.5-145.2-122.0 151.8 -1.7 31.5 36.2 14 14 A K E +AB 19 65A 107 51,-2.3 51,-2.6 -2,-0.3 2,-0.3 -0.999 32.4 155.4-118.2 122.6 0.3 32.0 39.4 15 15 A I E > +A 18 0A 2 3,-2.3 3,-2.1 -2,-0.5 49,-0.1 -0.980 65.9 5.0-144.5 130.6 0.4 29.0 41.7 16 16 A G T 3 S- 0 0 44 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.829 128.4 -63.5 70.7 29.4 3.1 28.0 44.3 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.528 116.4 113.7 57.4 14.5 4.8 31.3 43.7 18 18 A Q E < -A 15 0A 63 -3,-2.1 -3,-2.3 19,-0.1 2,-0.4 -0.837 63.4-131.0-112.6 158.1 5.4 30.1 40.0 19 19 A L E +A 14 0A 140 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.857 34.9 159.7-109.9 136.9 4.1 31.4 36.8 20 20 A K E -A 13 0A 47 -7,-2.2 -7,-2.5 -2,-0.4 2,-0.4 -0.869 35.7-119.9-148.3 167.5 2.6 28.9 34.3 21 21 A E E +A 12 0A 110 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.938 33.6 177.5-115.4 145.1 0.4 28.9 31.3 22 22 A A E -A 11 0A 1 -11,-2.4 -11,-2.5 -2,-0.4 2,-0.4 -0.978 27.9-116.2-149.0 155.9 -2.8 26.8 31.4 23 23 A L E -Ac 10 84A 26 60,-2.5 62,-3.1 -2,-0.3 2,-0.7 -0.771 23.0-129.5 -99.8 132.2 -5.8 26.0 29.1 24 24 A L E - c 0 85A 28 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.750 37.6-172.7 -79.4 115.9 -9.3 27.0 30.2 25 25 A D > - 0 0 40 60,-2.7 3,-1.6 -2,-0.7 62,-0.3 -0.840 28.9-177.9-125.8 99.5 -10.9 23.7 29.7 26 26 A T T 3 S+ 0 0 73 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.668 86.8 64.9 -65.0 -13.8 -14.7 23.2 30.0 27 27 A G T 3 S+ 0 0 67 59,-0.0 2,-0.5 60,-0.0 -1,-0.3 0.404 88.6 82.1 -87.7 5.2 -14.2 19.5 29.2 28 28 A A < - 0 0 17 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.931 57.5-166.1-118.2 117.2 -12.2 18.9 32.4 29 29 A D S S+ 0 0 99 -2,-0.5 59,-1.8 57,-0.2 2,-0.3 0.931 79.1 33.7 -62.4 -44.5 -14.0 18.4 35.7 30 30 A D S S- 0 0 46 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.814 88.1-106.8-119.7 149.1 -10.9 19.0 37.8 31 31 A T E -d 75 0A 0 43,-0.6 45,-2.9 -2,-0.3 2,-0.4 -0.628 37.7-173.1 -71.6 125.9 -7.8 21.2 37.4 32 32 A V E -dE 76 84A 10 52,-1.5 52,-2.3 -2,-0.4 2,-0.3 -0.984 1.4-167.2-124.6 124.9 -4.7 19.1 36.4 33 33 A L E -d 77 0A 0 43,-3.3 45,-2.3 -2,-0.4 47,-0.3 -0.790 26.0-108.2-109.5 147.9 -1.2 20.5 36.3 34 34 A E - 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.236 68.4 -57.2 -58.5 155.2 2.1 19.1 34.8 35 35 A E S S+ 0 0 116 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.077 78.0 159.5 -34.9 121.8 4.7 18.0 37.3 36 36 A M - 0 0 12 -3,-0.2 2,-0.8 2,-0.1 -20,-0.0 -0.967 48.6 -94.9-153.2 165.7 5.5 20.9 39.6 37 37 A S + 0 0 92 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.782 51.3 165.4 -91.4 104.9 7.0 21.9 42.9 38 38 A L - 0 0 19 -2,-0.8 -2,-0.1 2,-0.1 -22,-0.0 -0.989 32.6-119.7-130.3 127.0 4.1 22.3 45.4 39 39 A P + 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.254 62.2 0.7 -63.8 139.5 4.2 22.5 49.2 40 40 A G S S- 0 0 59 19,-0.0 2,-0.2 2,-0.0 -2,-0.1 -0.366 88.6 -8.9 103.4-161.8 2.5 20.0 51.5 41 41 A R + 0 0 239 -2,-0.1 19,-0.3 19,-0.1 2,-0.3 -0.459 49.6 179.4 -84.5 149.0 0.4 16.9 51.7 42 42 A W - 0 0 124 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.962 21.1-132.9-141.2 161.3 -1.3 15.2 48.9 43 43 A K E -F 58 0A 131 15,-2.0 15,-2.9 -2,-0.3 2,-0.3 -0.894 31.3-110.1-108.5 142.4 -3.6 12.1 48.3 44 44 A P E +F 57 0A 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.607 47.8 160.7 -75.5 133.3 -3.0 9.5 45.4 45 45 A K E -F 56 0A 66 11,-2.1 11,-3.3 -2,-0.3 2,-0.4 -0.948 29.6-144.1-142.4 155.7 -5.6 9.5 42.7 46 46 A M E -F 55 0A 112 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.993 14.6-173.7-121.1 145.6 -6.2 8.4 39.0 47 47 A I E -F 54 0A 41 7,-1.8 7,-2.3 -2,-0.4 2,-0.3 -0.933 16.0-134.4-130.2 156.9 -8.1 10.3 36.4 48 48 A G E +F 53 0A 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.792 26.7 159.7-118.1 157.8 -9.0 9.2 33.0 49 49 A G E > -F 52 0A 59 3,-2.8 3,-0.9 -2,-0.3 2,-0.4 -0.639 55.9 -47.7-146.0-167.1 -8.9 10.9 29.6 50 50 A I T 3 S+ 0 0 185 1,-0.2 0, 0.0 -2,-0.2 0, 0.0 -0.661 130.5 27.2 -66.3 126.4 -8.8 10.2 25.9 51 51 A G T 3 S- 0 0 91 -2,-0.4 2,-0.4 -3,-0.0 -1,-0.2 0.291 124.1 -75.8 103.6 -23.3 -6.1 7.5 25.7 52 52 A G E < -F 49 0A 33 -3,-0.9 -3,-2.8 2,-0.0 2,-0.3 -0.943 68.5 -29.6 133.3-144.6 -6.4 6.0 29.2 53 53 A F E -F 48 0A 158 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.796 35.3-163.9-121.6 144.6 -5.5 6.8 32.7 54 54 A I E -F 47 0A 46 -7,-2.3 -7,-1.8 -2,-0.3 2,-0.5 -0.963 22.3-127.2-120.4 152.0 -2.9 8.7 34.6 55 55 A K E +F 46 0A 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.811 37.7 178.4 -89.8 130.3 -1.9 8.6 38.3 56 56 A V E -F 45 0A 8 -11,-3.3 -11,-2.1 -2,-0.5 2,-0.5 -0.852 31.8-116.7-124.5 167.3 -1.9 12.1 39.8 57 57 A R E -FG 44 77A 48 20,-2.9 20,-2.4 -2,-0.3 2,-0.6 -0.939 29.8-144.9-101.2 126.1 -1.3 13.7 43.2 58 58 A Q E -FG 43 76A 22 -15,-2.9 -15,-2.0 -2,-0.5 2,-0.5 -0.786 16.2-173.4 -93.3 120.7 -4.3 15.4 44.6 59 59 A Y E - G 0 75A 9 16,-2.8 16,-2.9 -2,-0.6 3,-0.4 -0.938 11.8-148.3-114.9 130.3 -3.8 18.6 46.5 60 60 A D E + 0 0 64 -2,-0.5 14,-0.2 -19,-0.3 -19,-0.1 -0.576 68.2 10.7-100.3 160.0 -6.7 20.3 48.3 61 61 A Q E S+ 0 0 154 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.846 79.5 166.8 44.1 54.4 -7.4 23.8 49.0 62 62 A I E - G 0 73A 24 11,-3.2 11,-1.7 -3,-0.4 2,-0.3 -0.845 33.8-128.8 -98.2 131.1 -4.6 25.1 46.8 63 63 A L E + G 0 72A 102 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.622 31.9 174.2 -77.6 134.3 -4.6 28.8 45.9 64 64 A I E - G 0 71A 0 7,-3.1 7,-2.0 -2,-0.3 2,-0.6 -0.997 22.8-149.6-141.1 135.9 -4.3 29.6 42.2 65 65 A E E -BG 14 70A 53 -51,-2.6 -51,-2.3 -2,-0.4 2,-0.6 -0.964 16.5-167.8-113.2 121.5 -4.5 33.0 40.6 66 66 A I E > S-BG 13 69A 1 3,-2.5 3,-1.2 -2,-0.6 -53,-0.2 -0.941 72.5 -26.8-126.2 106.4 -5.9 32.6 37.0 67 67 A C T 3 S- 0 0 70 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.869 129.0 -49.5 50.8 41.4 -5.7 35.7 34.8 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.498 114.6 113.6 85.9 4.5 -5.7 37.8 38.1 69 69 A H E < - G 0 66A 92 -3,-1.2 -3,-2.5 2,-0.0 -1,-0.2 -0.939 62.7-132.1-111.6 123.3 -8.7 36.2 39.7 70 70 A K E + G 0 65A 138 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.506 29.5 170.4 -80.5 144.3 -8.0 34.2 42.9 71 71 A A E - G 0 64A 3 -7,-2.0 -7,-3.1 -2,-0.2 2,-0.4 -0.972 18.6-155.7-147.6 147.3 -9.5 30.7 43.4 72 72 A I E + G 0 63A 88 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.990 41.3 103.8-125.5 133.7 -8.9 28.0 46.0 73 73 A G E - G 0 62A 13 -11,-1.7 -11,-3.2 -2,-0.4 2,-0.3 -0.979 66.9 -37.3 177.6-176.7 -9.6 24.4 45.2 74 74 A T E - 0 0 32 -2,-0.3 -43,-0.6 -13,-0.2 2,-0.4 -0.552 46.2-170.9 -70.1 131.8 -8.3 21.0 44.4 75 75 A V E -dG 31 59A 0 -16,-2.9 -16,-2.8 -2,-0.3 2,-0.3 -0.999 9.4-151.4-128.4 127.6 -5.4 20.8 42.0 76 76 A L E -dG 32 58A 0 -45,-2.9 -43,-3.3 -2,-0.4 2,-0.4 -0.785 11.5-160.3 -95.4 139.7 -4.2 17.5 40.6 77 77 A V E +dG 33 57A 1 -20,-2.4 -20,-2.9 -2,-0.3 -43,-0.2 -0.978 35.9 82.1-126.5 129.4 -0.6 17.1 39.7 78 78 A G S S- 0 0 3 -45,-2.3 2,-2.6 -2,-0.4 -43,-0.3 -0.984 81.9 -23.3 170.2-158.5 1.0 14.5 37.3 79 79 A P + 0 0 93 0, 0.0 -45,-0.1 0, 0.0 -23,-0.1 -0.186 69.2 143.5 -83.5 56.9 1.8 13.6 33.8 80 80 A T - 0 0 15 -2,-2.6 -45,-0.2 -47,-0.3 3,-0.1 -0.566 52.1-134.2 -74.1 149.3 -0.8 15.6 31.8 81 81 A P S S+ 0 0 120 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.680 88.1 27.1 -80.8 -9.5 0.6 16.9 28.5 82 82 A V S S- 0 0 47 -50,-0.1 2,-0.4 -59,-0.0 -60,-0.1 -0.992 87.2-108.9-147.5 143.1 -0.9 20.4 29.1 83 83 A N - 0 0 11 -2,-0.3 -60,-2.5 -62,-0.3 2,-0.4 -0.701 43.3-164.7 -75.1 132.8 -1.7 22.4 32.3 84 84 A I E -cE 23 32A 23 -52,-2.3 -52,-1.5 -2,-0.4 2,-0.6 -0.989 21.4-150.6-127.9 122.4 -5.5 22.5 32.4 85 85 A I E -c 24 0A 0 -62,-3.1 -60,-2.7 -2,-0.4 -57,-0.2 -0.871 31.4-162.6 -85.6 116.6 -7.9 24.7 34.5 86 86 A G >> - 0 0 0 -2,-0.6 4,-1.7 -62,-0.1 3,-1.6 -0.406 34.5 -86.6 -97.8 179.5 -11.0 22.6 35.0 87 87 A R H 3> S+ 0 0 115 -59,-3.1 4,-2.2 -62,-0.3 5,-0.2 0.742 117.4 71.4 -62.1 -25.5 -14.6 23.4 36.0 88 88 A N H 34 S+ 0 0 38 -59,-1.8 -1,-0.3 1,-0.2 4,-0.3 0.857 115.5 27.0 -57.3 -32.6 -13.8 23.2 39.8 89 89 A L H <> S+ 0 0 0 -3,-1.6 4,-0.9 2,-0.1 3,-0.4 0.784 113.2 65.5 -99.7 -23.6 -11.9 26.4 39.3 90 90 A L H ><>S+ 0 0 7 -4,-1.7 5,-2.6 1,-0.3 3,-0.8 0.897 99.2 53.7 -68.6 -37.4 -13.7 27.9 36.3 91 91 A T G ><5S+ 0 0 98 -4,-2.2 3,-0.7 1,-0.2 -1,-0.3 0.821 104.5 58.4 -64.1 -29.5 -16.9 28.3 38.3 92 92 A Q G 345S+ 0 0 96 -3,-0.4 -1,-0.2 -4,-0.3 -2,-0.2 0.705 105.7 45.5 -73.3 -24.3 -14.9 30.2 40.9 93 93 A I G <<5S- 0 0 33 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.298 119.7-109.5 -99.7 6.5 -13.7 32.9 38.5 94 94 A G T < 5 + 0 0 59 -3,-0.7 2,-0.3 -4,-0.3 -3,-0.2 0.766 56.5 171.6 80.1 30.3 -17.2 33.2 37.1 95 95 A C < + 0 0 55 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.2 -0.612 4.0 174.8 -84.9 134.1 -16.3 31.6 33.8 96 96 A T - 0 0 105 -2,-0.3 2,-0.4 2,-0.0 -70,-0.0 -0.889 29.6-124.0-132.3 157.1 -19.2 30.8 31.4 97 97 A L - 0 0 116 -2,-0.3 2,-0.4 -71,-0.0 0, 0.0 -0.804 29.8-170.2 -96.6 144.4 -19.8 29.5 27.9 98 98 A N 0 0 129 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.991 360.0 360.0-138.9 133.0 -21.8 31.7 25.5 99 99 A F 0 0 273 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.976 360.0 360.0-151.0 360.0 -23.3 31.0 22.0