==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-MAY-08 3D3T . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR R.M.BANDARANAYAKE,M.PRABU-JEYABALAN,J.KAKIZAWA,W.SUGIURA,C.A . 206 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8882.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 37.4 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 2.9 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 . 29 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 3 3 0 0 2 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 1 0 1 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 84 0, 0.0 198,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.1 27.3 -30.3 -2.1 2 2 A Q E -A 198 0A 75 196,-0.2 2,-0.4 194,-0.0 196,-0.2 -0.772 360.0-161.9 -83.0 137.8 24.9 -31.2 0.7 3 3 A I E -A 197 0A 29 194,-3.2 194,-2.4 -2,-0.4 2,-0.1 -0.980 10.1-145.3-126.0 127.8 23.9 -28.1 2.7 4 4 A T - 0 0 90 -2,-0.4 3,-0.3 192,-0.2 192,-0.1 -0.426 16.4-132.7 -80.6 169.7 22.4 -27.8 6.2 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.034 76.3 102.9-119.6 22.8 19.9 -25.0 6.9 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.653 89.6 43.7 -76.1 -18.1 21.1 -23.5 10.2 7 7 A Q S S- 0 0 66 -3,-0.3 -1,-0.0 180,-0.0 0, 0.0 -0.942 109.9 -88.5-122.8 147.1 22.4 -20.6 8.0 8 8 A R - 0 0 79 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.378 48.2-116.3 -53.3 128.2 20.6 -18.9 5.2 9 9 A P + 0 0 12 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.485 49.7 169.5 -74.3 80.4 21.5 -21.0 2.1 10 10 A L E -D 23 0B 84 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.771 10.8-173.6 -94.7 132.7 23.4 -18.4 0.1 11 11 A V E -D 22 0B 16 11,-2.6 11,-1.8 -2,-0.4 2,-0.5 -0.910 27.4-115.7-122.2 155.2 25.4 -19.3 -3.0 12 12 A T E -D 21 0B 88 -2,-0.3 55,-1.5 9,-0.2 2,-0.4 -0.777 37.6-170.9 -85.9 130.0 27.7 -17.2 -5.1 13 13 A I E -DE 20 66B 3 7,-3.0 7,-2.6 -2,-0.5 2,-0.6 -0.952 19.8-147.0-122.5 144.5 26.4 -16.9 -8.7 14 14 A K E +DE 19 65B 99 51,-3.2 51,-1.7 -2,-0.4 2,-0.4 -0.941 26.9 166.9-108.5 115.6 27.9 -15.5 -11.9 15 15 A I E > -DE 18 64B 3 3,-2.8 3,-1.7 -2,-0.6 49,-0.1 -0.973 68.2 -17.8-134.4 117.0 25.3 -13.8 -14.2 16 16 A G T 3 S- 0 0 60 47,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.862 125.0 -54.8 57.8 40.9 26.2 -11.7 -17.2 17 17 A G T 3 S+ 0 0 57 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.231 116.0 118.2 79.2 -15.4 29.7 -11.1 -15.9 18 18 A Q E < -D 15 0B 46 -3,-1.7 -3,-2.8 19,-0.1 2,-0.5 -0.689 57.8-143.4 -88.8 134.6 28.3 -9.9 -12.6 19 19 A L E +D 14 0B 115 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.853 32.7 156.9 -96.1 129.7 29.1 -11.7 -9.4 20 20 A R E -D 13 0B 73 -7,-2.6 -7,-3.0 -2,-0.5 2,-0.3 -0.917 37.5-121.0-141.0 167.8 26.3 -11.8 -6.8 21 21 A E E +D 12 0B 116 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.886 32.6 176.1-109.0 151.7 24.9 -13.8 -3.8 22 22 A A E -D 11 0B 0 -11,-1.8 -11,-2.6 -2,-0.3 2,-0.3 -0.994 29.0-113.8-156.7 146.1 21.5 -15.4 -3.8 23 23 A L E -Df 10 84B 3 60,-3.1 62,-3.4 -2,-0.3 2,-0.8 -0.635 24.8-128.1 -85.1 133.3 19.3 -17.6 -1.6 24 24 A L E - f 0 85B 3 -15,-2.5 2,-0.7 -2,-0.3 62,-0.1 -0.751 36.2-169.5 -80.1 109.9 18.4 -21.1 -2.7 25 25 A N > + 0 0 0 60,-2.2 3,-1.0 -2,-0.8 62,-0.2 -0.889 29.2 177.2-119.5 102.5 14.7 -20.9 -2.3 26 26 A T T 3 S+ 0 0 1 -2,-0.7 -1,-0.2 1,-0.3 99,-0.1 0.669 86.9 64.8 -74.2 -17.1 12.5 -24.0 -2.5 27 27 A G T 3 S+ 0 0 0 176,-0.1 176,-3.1 -3,-0.1 2,-0.4 0.157 91.5 81.6 -91.2 19.3 9.6 -21.7 -1.7 28 28 A A B < -K 202 0C 0 -3,-1.0 59,-2.3 174,-0.3 174,-0.3 -0.987 56.9-164.2-127.7 135.6 10.1 -19.8 -5.0 29 29 A D S S+ 0 0 45 172,-1.7 59,-1.1 -2,-0.4 2,-0.2 0.827 78.6 33.7 -82.4 -35.1 8.8 -20.8 -8.4 30 30 A D S S- 0 0 36 57,-0.2 2,-0.5 171,-0.1 57,-0.2 -0.620 83.2-106.0-117.2 174.2 11.1 -18.3 -10.2 31 31 A T E -g 75 0B 3 43,-0.5 45,-3.7 -2,-0.2 2,-0.5 -0.898 37.3-173.7-103.8 122.5 14.5 -16.7 -10.0 32 32 A V E +gH 76 84B 0 52,-1.7 52,-2.5 -2,-0.5 2,-0.3 -0.959 7.3 178.9-127.8 125.2 14.6 -13.1 -8.9 33 33 A L E -g 77 0B 0 43,-3.0 45,-1.8 -2,-0.5 47,-0.1 -0.914 11.4-174.7-123.6 149.5 17.5 -10.7 -8.7 34 34 A E S S+ 0 0 43 -2,-0.3 -1,-0.1 43,-0.2 43,-0.0 0.822 78.7 46.8-104.6 -51.1 17.6 -7.0 -7.6 35 35 A D S S+ 0 0 86 2,-0.0 2,-0.2 44,-0.0 -1,-0.1 0.034 92.0 98.9 -93.3 28.6 21.1 -5.6 -8.1 36 36 A I - 0 0 15 -18,-0.0 2,-0.4 -16,-0.0 -20,-0.1 -0.653 53.8-154.0-111.4 169.1 21.7 -6.9 -11.6 37 37 A N - 0 0 70 -2,-0.2 -19,-0.1 -21,-0.1 -2,-0.0 -0.954 13.4-170.4-145.1 117.4 21.4 -5.4 -15.1 38 38 A L - 0 0 22 -2,-0.4 2,-0.1 2,-0.1 -22,-0.0 -0.817 15.8-129.0-112.4 150.8 20.8 -7.5 -18.2 39 39 A P + 0 0 110 0, 0.0 -1,-0.0 0, 0.0 2,-0.0 -0.471 61.4 31.0 -86.9 167.3 20.9 -6.6 -21.8 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.0 -0.127 93.5 -24.5 87.0-176.7 18.2 -7.2 -24.5 41 41 A K - 0 0 96 19,-0.0 19,-0.4 18,-0.0 2,-0.3 -0.270 53.9-177.3 -70.4 155.6 14.4 -7.4 -24.6 42 42 A W - 0 0 102 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.986 20.6-130.8-149.9 151.5 12.2 -8.3 -21.7 43 43 A K E -I 58 0B 43 15,-2.1 15,-2.8 -2,-0.3 2,-0.2 -0.836 29.8-113.1-101.3 140.9 8.4 -8.8 -21.1 44 44 A P E +I 57 0B 110 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.502 46.4 164.9 -68.9 144.1 6.6 -7.2 -18.1 45 45 A K E -I 56 0B 81 11,-1.7 11,-2.7 -2,-0.2 2,-0.4 -0.984 28.0-136.9-157.2 153.3 5.4 -9.7 -15.5 46 46 A M E +I 55 0B 128 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 19.8 176.7-125.0 132.1 4.1 -9.7 -12.0 47 47 A I E -I 54 0B 11 7,-1.8 7,-2.1 -2,-0.4 2,-0.3 -0.778 8.5-164.0-120.6 166.7 5.0 -12.1 -9.2 48 48 A G E +I 53 0B 18 -2,-0.3 154,-2.5 5,-0.2 2,-0.2 -0.860 19.3 143.4-142.2 177.8 4.0 -12.2 -5.5 49 49 A G E > +I 52 0B 3 3,-1.9 3,-2.1 -2,-0.3 2,-0.9 -0.853 65.6 3.3-174.7-142.7 4.7 -13.6 -2.0 50 50 A I T 3 S+ 0 0 0 154,-0.6 99,-0.7 1,-0.3 101,-0.6 -0.524 135.5 18.2 -64.7 100.8 4.6 -12.5 1.6 51 51 A G T 3 S- 0 0 36 -2,-0.9 2,-0.4 128,-0.3 -1,-0.3 0.374 119.3 -93.9 113.8 -2.1 3.1 -9.0 1.4 52 52 A G E < S-I 49 0B 36 -3,-2.1 -3,-1.9 100,-0.1 2,-0.3 -0.781 70.8 -1.9 102.5-138.6 1.6 -9.2 -2.1 53 53 A F E -I 48 0B 64 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.685 34.3-171.1-112.6 143.9 3.1 -8.3 -5.5 54 54 A I E -I 47 0B 12 -7,-2.1 -7,-1.8 -2,-0.3 2,-0.5 -0.972 28.2-128.1-120.6 141.4 6.2 -6.7 -7.0 55 55 A K E +I 46 0B 67 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.797 38.9 177.8 -88.5 127.7 6.3 -5.8 -10.7 56 56 A V E -I 45 0B 8 -11,-2.7 -11,-1.7 -2,-0.5 2,-0.5 -0.751 32.6-109.2-126.5 171.3 9.3 -7.3 -12.5 57 57 A R E -IJ 44 77B 113 20,-2.1 20,-2.4 -2,-0.2 2,-0.8 -0.905 27.9-145.6 -99.7 125.3 11.2 -7.6 -15.8 58 58 A Q E -IJ 43 76B 44 -15,-2.8 -15,-2.1 -2,-0.5 2,-0.4 -0.833 16.8-175.3 -94.4 110.4 11.1 -11.1 -17.4 59 59 A Y E - J 0 75B 9 16,-1.8 16,-1.7 -2,-0.8 3,-0.3 -0.886 15.5-143.6 -99.0 134.4 14.3 -11.9 -19.3 60 60 A D E + 0 0 89 -2,-0.4 14,-0.1 -19,-0.4 13,-0.1 -0.584 67.2 9.2 -97.4 157.8 14.3 -15.2 -21.1 61 61 A Q E S+ 0 0 77 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.870 78.2 170.8 45.2 55.5 17.0 -17.8 -21.7 62 62 A I E - J 0 73B 26 11,-2.6 11,-1.3 -3,-0.3 2,-0.4 -0.859 30.1-132.0-101.1 126.9 19.5 -16.3 -19.3 63 63 A L E + J 0 72B 93 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.624 28.6 178.7 -75.8 126.5 22.7 -18.1 -18.4 64 64 A I E -EJ 15 71B 13 7,-3.0 7,-2.2 -2,-0.4 2,-0.5 -0.961 16.2-154.0-125.7 147.3 23.5 -18.3 -14.7 65 65 A E E +EJ 14 70B 61 -51,-1.7 -51,-3.2 -2,-0.3 2,-0.4 -0.956 15.9 175.6-125.1 115.5 26.4 -20.0 -13.0 66 66 A I E > S-EJ 13 69B 7 3,-2.4 3,-2.9 -2,-0.5 -53,-0.2 -0.963 75.2 -7.9-123.8 135.6 26.0 -21.1 -9.3 67 67 A C T 3 S- 0 0 78 -55,-1.5 -1,-0.2 -2,-0.4 3,-0.1 0.805 127.2 -65.7 43.9 31.9 28.7 -23.1 -7.5 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.655 111.6 122.6 67.9 14.1 30.4 -23.2 -10.9 69 69 A K E < - J 0 66B 42 -3,-2.9 -3,-2.4 2,-0.0 -1,-0.3 -0.909 58.8-130.6-102.9 138.0 27.6 -25.3 -12.3 70 70 A K E + J 0 65B 147 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.644 30.8 164.6 -93.3 145.2 25.8 -23.8 -15.3 71 71 A A E - J 0 64B 8 -7,-2.2 -7,-3.0 -2,-0.3 2,-0.3 -0.973 17.0-153.7-150.9 155.9 22.0 -23.4 -15.9 72 72 A I E + J 0 63B 93 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.961 38.4 83.4-133.9 146.4 19.9 -21.4 -18.3 73 73 A G E S- J 0 62B 17 -11,-1.3 -11,-2.6 -2,-0.3 2,-0.3 -0.983 71.4 -10.8 156.8-164.1 16.4 -20.0 -18.2 74 74 A T E - 0 0 40 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.496 49.3-176.7 -74.2 125.3 14.1 -17.3 -17.0 75 75 A V E -gJ 31 59B 1 -16,-1.7 -16,-1.8 -2,-0.3 2,-0.4 -0.990 14.3-146.9-118.3 128.5 15.6 -14.8 -14.6 76 76 A L E -gJ 32 58B 1 -45,-3.7 -43,-3.0 -2,-0.4 2,-0.5 -0.789 6.0-156.7 -99.0 140.1 13.4 -12.0 -13.2 77 77 A V E +gJ 33 57B 20 -20,-2.4 -20,-2.1 -2,-0.4 -43,-0.2 -0.934 39.4 97.0-120.7 115.6 14.7 -8.5 -12.3 78 78 A G S S- 0 0 13 -45,-1.8 2,-2.6 -2,-0.5 -22,-0.1 -0.971 77.5 -42.2-174.8-174.9 12.9 -6.3 -9.8 79 79 A P + 0 0 92 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.344 67.2 150.2 -73.1 64.5 12.5 -4.9 -6.3 80 80 A T - 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