==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-SEP-10 3OY4 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR C.A.SCHIFFER,E.A.NALIVAIKA,R.M.BANDARANAYAKE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 69 34.8 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 . 27 13.6 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 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 4 1 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 92 0, 0.0 198,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 169.8 13.8 13.6 29.6 2 2 A Q E -A 198 0A 124 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.992 360.0-163.9-119.7 131.3 17.3 13.8 28.2 3 3 A I E -A 197 0A 33 194,-2.9 194,-2.3 -2,-0.4 2,-0.1 -0.958 9.8-149.8-116.1 115.8 17.8 14.8 24.5 4 4 A T - 0 0 66 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.371 14.1-131.8 -79.5 168.5 21.2 14.1 23.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.192 75.7 109.6-113.2 17.1 22.5 16.3 20.3 6 6 A W S S+ 0 0 203 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.857 94.7 19.0 -53.7 -36.6 23.7 13.6 17.8 7 7 A K S S- 0 0 146 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.831 112.4 -65.5-127.4 170.4 20.7 14.9 15.8 8 8 A R - 0 0 104 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.346 50.8-120.4 -55.8 130.0 18.6 18.0 15.7 9 9 A P + 0 0 2 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.421 50.7 166.6 -75.8 66.2 16.6 18.3 19.0 10 10 A L E +D 23 0B 72 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.679 6.7 172.7 -85.6 132.3 13.2 18.2 17.2 11 11 A V E -D 22 0B 12 11,-2.8 11,-3.0 -2,-0.4 2,-0.4 -0.929 36.0 -97.3-135.9 163.9 10.2 17.7 19.4 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.661 41.0-178.3 -82.5 130.9 6.4 17.7 18.9 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.1 -2,-0.4 2,-0.5 -0.904 17.7-141.2-123.0 157.6 4.7 20.9 19.9 14 14 A R E +DE 19 65B 27 51,-2.6 51,-2.3 -2,-0.3 2,-0.3 -0.988 22.2 168.2-123.1 122.7 1.0 21.9 19.9 15 15 A I S S- 0 0 8 3,-2.7 2,-0.2 -2,-0.5 49,-0.1 -0.829 70.5 -58.0-129.0 89.0 -0.2 25.3 19.0 16 16 A G S S- 0 0 75 -2,-0.3 -1,-0.1 47,-0.2 22,-0.0 -0.534 119.2 -12.3 76.1-134.5 -4.0 25.0 18.5 17 17 A G S S+ 0 0 88 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.2 -0.114 120.7 93.5 -89.4 35.9 -5.1 22.4 16.0 18 18 A Q - 0 0 101 -3,-0.1 -3,-2.7 2,-0.0 2,-0.5 -0.947 52.5-171.5-134.7 110.8 -1.6 22.2 14.8 19 19 A L E +D 14 0B 130 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.879 24.6 171.2 -86.5 132.5 0.9 19.7 16.0 20 20 A K E -D 13 0B 26 -7,-2.1 -7,-2.9 -2,-0.5 2,-0.5 -0.908 35.8-112.5-136.6 161.7 4.3 20.7 14.5 21 21 A E E -D 12 0B 99 -2,-0.3 62,-0.6 -9,-0.2 2,-0.3 -0.895 40.8-178.9 -97.2 131.8 7.9 19.6 14.9 22 22 A A E -Df 11 83B 0 -11,-3.0 -11,-2.8 -2,-0.5 2,-0.4 -0.954 28.1-114.8-135.6 152.0 10.2 22.2 16.5 23 23 A L E -Df 10 84B 3 60,-2.9 62,-3.0 -2,-0.3 2,-1.0 -0.671 20.5-135.1 -82.5 127.2 13.8 22.7 17.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.797 38.9-171.1 -78.5 104.6 14.6 23.0 21.2 25 25 A D > + 0 0 12 60,-2.7 3,-1.5 -2,-1.0 62,-0.3 -0.839 32.8 177.9-119.7 100.1 17.0 25.9 20.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.672 86.4 63.5 -68.0 -18.6 19.2 27.4 23.3 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.514 88.8 83.5 -81.5 -6.8 20.7 29.8 20.7 28 28 A A < - 0 0 13 -3,-1.5 59,-3.2 57,-0.2 60,-0.2 -0.892 59.5-163.0-104.9 120.2 17.3 31.5 20.2 29 29 A D S S+ 0 0 53 -2,-0.6 59,-1.3 57,-0.2 2,-0.3 0.887 79.2 22.7 -61.4 -41.0 16.2 34.2 22.6 30 30 A D S S- 0 0 67 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.808 89.6 -93.2-132.4 164.0 12.6 33.9 21.5 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.6 -2,-0.3 2,-0.5 -0.677 35.6-170.3 -86.4 128.3 10.2 31.4 19.9 32 32 A V E -gH 76 84B 7 52,-2.2 52,-3.5 -2,-0.4 2,-0.3 -0.976 3.9-168.7-126.1 119.6 9.9 31.6 16.1 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.2 -2,-0.5 47,-0.3 -0.843 27.5-103.1-113.3 147.0 7.2 29.6 14.2 34 34 A E E -g 78 0B 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.200 66.0 -63.3 -57.7 153.9 6.7 28.9 10.6 35 35 A E S S+ 0 0 109 43,-0.6 2,-0.3 45,-0.3 -1,-0.2 -0.107 71.4 153.0 -46.5 127.3 4.0 30.9 8.8 36 36 A M - 0 0 23 -3,-0.2 2,-1.6 2,-0.0 -3,-0.1 -0.964 49.5-116.9-156.9 146.2 0.5 30.2 10.3 37 37 A N - 0 0 152 -2,-0.3 -2,-0.1 40,-0.0 0, 0.0 -0.554 42.0-178.1 -92.1 75.4 -2.6 32.3 10.5 38 38 A L - 0 0 19 -2,-1.6 2,-0.1 1,-0.1 -2,-0.0 -0.439 25.4-115.5 -71.9 143.8 -3.0 32.7 14.3 39 39 A P + 0 0 112 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.379 68.0 37.7 -71.1 155.4 -6.0 34.6 15.7 40 40 A G S S- 0 0 59 -2,-0.1 2,-0.1 19,-0.1 -2,-0.0 -0.282 90.7 -31.5 106.6 179.7 -5.6 37.8 17.7 41 41 A K + 0 0 92 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.376 55.8 178.4 -72.8 149.7 -3.6 41.0 17.9 42 42 A W - 0 0 129 17,-0.1 17,-0.2 -2,-0.1 34,-0.1 -0.938 21.0-138.9-144.7 169.3 0.0 41.1 16.8 43 43 A K E -I 58 0B 41 15,-1.6 15,-3.0 -2,-0.3 2,-0.2 -0.992 28.2-113.1-130.3 138.4 2.9 43.5 16.5 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.488 43.2 164.2 -74.7 143.6 5.4 43.7 13.6 45 45 A K E -I 56 0B 78 11,-2.2 11,-2.7 -2,-0.2 2,-0.4 -0.939 30.3-138.1-149.0 162.7 9.1 42.8 14.3 46 46 A M E -I 55 0B 107 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.995 18.1-167.5-125.8 132.8 12.3 41.9 12.5 47 47 A I E -I 54 0B 31 7,-2.2 7,-2.4 -2,-0.4 2,-0.4 -0.969 8.0-156.9-122.4 144.2 14.5 39.1 13.8 48 48 A G E +I 53 0B 37 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.907 25.8 130.1-126.8 145.8 18.1 38.5 12.6 49 49 A G E > -I 52 0B 21 3,-2.3 3,-2.2 -2,-0.4 2,-0.1 -0.749 66.4 -9.2-155.5-147.8 20.6 35.7 12.5 50 50 A I T 3 S+ 0 0 19 1,-0.3 101,-2.2 -2,-0.2 102,-0.7 -0.400 132.8 20.5 -61.0 126.3 22.9 34.1 10.0 51 51 A G T 3 S- 0 0 30 128,-0.5 2,-0.3 100,-0.3 -1,-0.3 0.158 122.5 -86.2 99.8 -18.1 22.0 35.5 6.5 52 52 A G E < -I 49 0B 27 -3,-2.2 -3,-2.3 100,-0.2 2,-0.3 -0.852 66.1 -26.8 119.5-153.0 20.3 38.6 7.9 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.689 39.3-162.5-108.2 152.5 16.8 39.6 9.1 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.4 -0.934 26.6-113.6-125.4 156.8 13.3 38.4 8.4 55 55 A K E +I 46 0B 154 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.732 41.0 175.3 -88.5 133.9 9.9 40.0 9.1 56 56 A V E -I 45 0B 6 -11,-2.7 -11,-2.2 -2,-0.4 2,-0.5 -0.911 30.8-124.7-135.2 163.0 7.7 38.4 11.7 57 57 A R E -IJ 44 77B 44 20,-2.7 20,-2.2 -2,-0.3 2,-0.6 -0.957 25.9-144.3-109.3 124.8 4.4 38.9 13.5 58 58 A Q E -IJ 43 76B 46 -15,-3.0 -15,-1.6 -2,-0.5 2,-0.4 -0.803 16.6-175.1 -96.2 120.5 4.6 38.9 17.3 59 59 A Y E - J 0 75B 5 16,-3.1 16,-2.5 -2,-0.6 3,-0.3 -0.922 13.7-143.5-110.9 138.3 1.7 37.4 19.3 60 60 A D E + 0 0 95 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.682 69.6 11.5-102.1 153.7 1.6 37.5 23.1 61 61 A Q E S+ 0 0 131 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.879 75.4 165.1 53.1 49.1 0.3 35.0 25.6 62 62 A I E - J 0 73B 27 11,-2.9 11,-1.7 -3,-0.3 2,-0.3 -0.857 34.8-130.5 -96.6 121.1 -0.0 32.1 23.2 63 63 A P E + J 0 72B 89 0, 0.0 2,-0.4 0, 0.0 9,-0.2 -0.555 31.9 175.0 -70.1 133.4 -0.4 28.6 24.8 64 64 A I E - J 0 71B 4 7,-2.0 7,-1.7 -2,-0.3 2,-0.5 -0.997 22.7-146.2-139.2 133.5 1.9 26.0 23.4 65 65 A E E -EJ 14 70B 36 -51,-2.3 -51,-2.6 -2,-0.4 2,-0.5 -0.915 15.0-169.2-101.5 126.2 2.4 22.4 24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-1.9 -2,-0.5 -53,-0.2 -0.965 72.4 -26.8-119.6 111.5 6.0 21.2 24.2 67 67 A C T 3 S- 0 0 49 -55,-2.3 -1,-0.1 -2,-0.5 -54,-0.1 0.841 126.2 -50.3 50.7 38.3 6.5 17.4 24.7 68 68 A G T 3 S+ 0 0 72 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.580 115.1 119.5 76.4 10.7 3.5 17.4 27.0 69 69 A H E < - J 0 66B 62 -3,-1.9 -3,-3.0 0, 0.0 -1,-0.3 -0.939 62.9-127.8-106.2 131.4 4.8 20.3 29.1 70 70 A K E + J 0 65B 187 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.565 33.1 169.0 -81.0 138.7 2.5 23.4 29.1 71 71 A A E - 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