==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-APR-97 1AID . COMPND 2 MOLECULE: HUMAN IMMUNODEFICIENCY VIRUS PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR E.E.RUTENBER,E.B.FAUMAN,R.J.KEENAN,R.M.STROUD . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9943.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.2 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 . 75 37.9 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 . 12 6.1 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 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 RESIDUES PER ALPHA HELIX . 0 3 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 PARALLEL BRIDGES PER LADDER . 2 0 5 0 0 2 1 3 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 71 0, 0.0 198,-0.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.0 77.7 59.9 -7.2 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.850 360.0-168.9 -94.7 125.9 77.0 60.0 -3.4 3 3 A I E -A 197 0A 29 194,-2.9 194,-2.6 -2,-0.5 2,-0.2 -0.972 5.4-158.1-116.6 118.4 73.6 58.4 -2.6 4 4 A T E -A 196 0A 63 -2,-0.5 3,-0.3 192,-0.2 192,-0.2 -0.536 19.4-129.2 -81.9 169.2 72.3 58.9 1.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.161 77.0 106.4-115.0 21.3 69.8 56.3 2.2 6 6 A W S S+ 0 0 152 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.853 92.1 33.3 -64.8 -34.1 66.9 58.4 3.5 7 7 A Q S S- 0 0 141 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.823 113.2 -79.7-114.0 157.2 65.0 57.3 0.4 8 8 A R - 0 0 94 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.393 49.5-116.1 -53.4 130.9 65.2 54.0 -1.5 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.491 51.1 166.9 -74.8 77.2 68.4 54.1 -3.6 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.2 13,-0.2 13,-0.2 -0.796 4.7 169.0 -92.7 133.4 66.7 53.9 -7.0 11 11 A V E -D 22 0B 17 11,-2.7 11,-2.5 -2,-0.4 2,-0.5 -0.830 35.7 -98.1-129.8 177.0 68.8 54.7 -10.2 12 12 A T E -D 21 0B 78 -2,-0.2 55,-2.2 9,-0.2 2,-0.4 -0.841 32.8-171.1-101.5 137.6 68.4 54.4 -14.0 13 13 A I E -DE 20 66B 0 7,-2.6 7,-3.0 -2,-0.5 2,-0.6 -0.970 15.0-147.2-120.3 133.9 70.0 51.5 -15.8 14 14 A R E +DE 19 65B 123 51,-1.8 51,-1.7 -2,-0.4 2,-0.3 -0.940 33.7 157.6-100.3 119.9 70.1 51.1 -19.6 15 15 A I E > -DE 18 64B 2 3,-2.0 3,-1.5 -2,-0.6 49,-0.1 -0.986 63.8 -0.7-142.2 139.5 69.9 47.5 -20.5 16 16 A G T 3 S- 0 0 50 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.836 129.4 -58.3 50.7 39.3 68.8 45.9 -23.8 17 17 A G T 3 S+ 0 0 41 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.803 115.8 113.4 64.1 28.5 68.2 49.4 -25.3 18 18 A Q E < -D 15 0B 105 -3,-1.5 -3,-2.0 2,-0.0 2,-0.7 -0.962 62.9-138.6-128.2 147.1 65.7 50.2 -22.5 19 19 A L E +D 14 0B 112 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.933 36.4 171.3-105.6 108.7 66.0 52.8 -19.7 20 20 A K E -D 13 0B 30 -7,-3.0 -7,-2.6 -2,-0.7 2,-0.4 -0.762 33.5-117.8-118.5 167.5 64.7 51.2 -16.4 21 21 A E E +D 12 0B 131 -2,-0.2 62,-0.5 -9,-0.2 2,-0.3 -0.874 37.9 175.6-103.1 130.4 64.6 52.1 -12.7 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.968 30.6-118.1-140.0 154.9 66.4 49.8 -10.3 23 23 A L E -Df 10 84B 4 60,-2.9 62,-2.8 -2,-0.3 2,-0.8 -0.797 23.4-133.9 -88.5 124.1 67.3 49.5 -6.6 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.710 33.7-173.5 -79.0 113.4 71.0 49.5 -5.7 25 25 A D > - 0 0 18 60,-2.3 3,-1.8 -2,-0.8 62,-0.3 -0.800 28.6-178.3-122.6 104.3 71.1 46.6 -3.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.673 86.6 62.3 -69.5 -15.7 74.1 45.6 -1.3 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.354 87.9 87.7 -90.6 6.9 72.3 42.7 0.3 28 28 A A < - 0 0 16 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.907 53.2-168.7-109.2 131.4 71.8 41.0 -3.1 29 29 A D S S+ 0 0 68 -2,-0.5 59,-0.9 57,-0.2 2,-0.3 0.847 78.2 41.0 -78.0 -33.1 74.4 38.6 -4.5 30 30 A D S S- 0 0 68 57,-0.1 2,-0.4 56,-0.1 57,-0.1 -0.779 82.4-117.7-121.0 155.1 72.6 38.6 -7.9 31 31 A T - 0 0 0 43,-0.5 45,-1.6 -2,-0.3 2,-0.4 -0.775 29.1-168.1 -93.6 134.5 71.0 41.2 -10.2 32 32 A V E -gH 76 84B 21 52,-1.9 52,-3.1 -2,-0.4 2,-0.3 -0.989 7.1-178.6-130.9 121.8 67.2 40.5 -10.8 33 33 A L E -g 77 0B 1 43,-2.6 45,-2.1 -2,-0.4 47,-0.3 -0.898 32.0 -96.6-126.5 150.0 65.3 42.4 -13.5 34 34 A E - 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.176 65.1 -65.7 -60.8 154.0 61.7 42.4 -14.8 35 35 A E S S+ 0 0 100 43,-0.4 2,-0.3 42,-0.1 -1,-0.2 -0.104 74.9 122.5 -54.2 137.8 60.9 40.4 -17.8 36 36 A M - 0 0 27 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.885 57.2-107.0-177.1 162.1 62.3 41.1 -21.2 37 37 A N - 0 0 111 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.907 34.2-167.6-111.5 142.6 64.4 39.0 -23.5 38 38 A L - 0 0 10 -2,-0.4 2,-0.5 2,-0.1 24,-0.0 -0.700 34.5 -78.2-114.4 168.2 68.1 39.7 -24.0 39 39 A P S S+ 0 0 104 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.597 89.0 34.3 -65.2 117.2 70.7 38.6 -26.5 40 40 A G S S- 0 0 56 -2,-0.5 2,-0.2 19,-0.1 -2,-0.1 -0.610 89.0 -57.6 134.8 173.7 72.0 35.1 -25.8 41 41 A K - 0 0 122 -2,-0.2 19,-0.5 1,-0.0 2,-0.4 -0.513 52.4-146.1 -78.1 159.6 71.3 31.6 -24.5 42 42 A W - 0 0 116 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.963 7.7-140.7-134.5 147.1 70.0 31.4 -21.0 43 43 A K E -I 58 0B 100 15,-1.6 15,-2.8 -2,-0.4 2,-0.1 -0.885 30.3-117.1 -99.5 134.6 70.4 28.9 -18.1 44 44 A P E -I 57 0B 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.465 36.8-178.0 -61.6 142.7 67.2 28.2 -16.0 45 45 A K E -I 56 0B 64 11,-2.2 11,-3.0 -2,-0.1 2,-0.5 -0.979 18.3-153.6-144.1 146.0 67.7 29.2 -12.4 46 46 A M E -I 55 0B 93 -2,-0.3 9,-0.3 9,-0.2 2,-0.3 -0.975 18.3-162.1-123.0 107.8 65.2 28.8 -9.6 47 47 A I E -I 54 0B 33 7,-2.7 7,-2.8 -2,-0.5 2,-0.3 -0.683 9.8-132.1 -99.2 153.0 65.7 31.4 -6.9 48 48 A G E +I 53 0B 55 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.741 27.4 155.6-109.7 161.6 64.4 31.2 -3.3 49 49 A G E > -I 52 0B 36 3,-2.5 3,-1.3 -2,-0.3 100,-0.1 -0.826 58.6 -49.4-154.7-168.1 62.6 33.0 -0.7 50 50 A I T 3 S+ 0 0 78 1,-0.3 101,-0.1 -2,-0.3 103,-0.1 0.705 127.1 10.6 -48.4 -44.7 60.5 32.6 2.3 51 51 A G T 3 S- 0 0 57 99,-2.8 2,-0.3 101,-0.1 -1,-0.3 0.033 125.6 -31.5-131.5 30.1 57.8 30.1 1.2 52 52 A G E < -I 49 0B 24 -3,-1.3 -3,-2.5 98,-0.1 2,-0.3 -0.988 66.6 -63.9 158.9-163.3 59.1 28.9 -2.2 53 53 A F E -I 48 0B 154 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.838 22.5-151.5-127.5 153.7 61.0 29.3 -5.4 54 54 A I E -I 47 0B 47 -7,-2.8 -7,-2.7 -2,-0.3 2,-0.4 -0.985 20.1-132.1-127.7 134.9 60.7 31.5 -8.5 55 55 A K E +I 46 0B 144 -2,-0.4 2,-0.3 -9,-0.3 -9,-0.2 -0.786 35.0 166.8 -90.2 131.7 62.0 30.3 -11.9 56 56 A V E -I 45 0B 5 -11,-3.0 -11,-2.2 -2,-0.4 2,-0.4 -0.865 32.4-117.9-135.7 167.5 64.1 32.9 -13.7 57 57 A R E -IJ 44 77B 34 20,-2.6 20,-2.9 -2,-0.3 2,-0.6 -0.928 21.6-139.8-113.5 140.2 66.4 32.8 -16.7 58 58 A Q E -IJ 43 76B 24 -15,-2.8 -15,-1.6 -2,-0.4 2,-0.4 -0.895 15.2-171.9-103.0 119.7 70.1 33.7 -16.5 59 59 A Y E - J 0 75B 1 16,-2.7 16,-2.3 -2,-0.6 3,-0.3 -0.898 11.9-154.9-107.1 143.3 71.8 35.7 -19.2 60 60 A D E + 0 0 39 -19,-0.5 2,-0.2 -2,-0.4 -1,-0.1 0.869 65.9 23.5-106.2 -33.0 75.5 36.0 -19.0 61 61 A Q E S+ 0 0 154 11,-0.1 -1,-0.2 13,-0.1 13,-0.2 -0.461 74.9 161.5-125.4 61.9 77.7 38.8 -20.4 62 62 A I E - J 0 73B 9 11,-2.0 11,-2.1 -3,-0.3 2,-0.4 -0.686 35.9-132.6 -87.1 132.3 75.2 41.6 -20.6 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.710 29.1 178.5 -75.8 132.5 76.3 45.2 -20.8 64 64 A V E -EJ 15 71B 5 7,-2.6 7,-2.5 -2,-0.4 2,-0.5 -0.928 21.5-149.8-134.4 147.8 74.4 47.5 -18.4 65 65 A E E -EJ 14 70B 72 -51,-1.7 -51,-1.8 -2,-0.3 2,-0.7 -0.901 13.3-169.4-124.6 99.6 75.0 51.3 -17.9 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.5 -2,-0.5 -53,-0.2 -0.842 78.2 -24.4 -91.6 114.8 74.2 52.2 -14.3 67 67 A C T 3 S- 0 0 60 -55,-2.2 -1,-0.3 -2,-0.7 -54,-0.1 0.945 129.7 -47.8 43.5 54.4 74.1 56.0 -14.1 68 68 A G T 3 S+ 0 0 39 -3,-0.4 2,-0.5 -56,-0.2 -1,-0.3 0.190 114.0 120.6 75.8 -16.8 76.3 56.3 -17.2 69 69 A H E < - J 0 66B 60 -3,-2.5 -3,-2.7 -4,-0.0 2,-0.3 -0.699 59.0-138.1 -84.6 125.0 78.8 53.7 -15.8 70 70 A K E + J 0 65B 146 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.592 29.5 169.7 -80.1 139.1 79.2 50.7 -18.1 71 71 A A E - J 0 64B 6 -7,-2.5 -7,-2.6 -2,-0.3 2,-0.4 -0.970 20.6-148.8-146.8 152.7 79.4 47.3 -16.4 72 72 A I E + J 0 63B 100 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.997 38.8 109.9-129.0 133.1 79.2 43.7 -17.7 73 73 A G E - J 0 62B 12 -11,-2.1 -11,-2.0 -2,-0.4 2,-0.3 -0.982 62.6 -50.7-176.0-175.5 77.8 40.8 -15.9 74 74 A T E - 0 0 45 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.546 43.9-167.7 -73.7 137.7 75.1 38.2 -15.3 75 75 A V E - J 0 59B 0 -16,-2.3 -16,-2.7 -2,-0.3 2,-0.5 -0.931 11.4-148.6-126.5 139.7 71.5 39.3 -15.2 76 76 A L E -gJ 32 58B 3 -45,-1.6 -43,-2.6 -2,-0.4 2,-0.4 -0.968 17.0-161.0-108.1 135.9 68.6 37.1 -14.0 77 77 A V E +gJ 33 57B 0 -20,-2.9 -20,-2.6 -2,-0.5 -43,-0.2 -0.936 34.6 97.0-119.4 137.5 65.3 38.0 -15.8 78 78 A G S S- 0 0 2 -45,-2.1 2,-2.5 -2,-0.4 -43,-0.4 -0.989 80.2 -36.6 171.2-168.6 61.9 37.0 -14.5 79 79 A P + 0 0 89 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.282 69.4 156.9 -76.7 58.3 58.8 38.0 -12.5 80 80 A T - 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