==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-JUL-08 3DOX . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 . AUTHOR M.V.HOSUR,J.-L.FERRER,A.DAS,V.PRASHAR,S.BIHANI . 205 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.1 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 . 26 12.7 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 . 0 3 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 . 2 0 5 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 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 98 0, 0.0 198,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 141.6 -12.9 39.4 29.8 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.4 197,-0.2 196,-0.2 -0.870 360.0-163.1-108.6 142.5 -14.5 37.5 26.9 3 3 A V E -A 197 0A 31 194,-3.0 194,-2.9 -2,-0.4 2,-0.1 -0.988 8.6-148.8-134.2 131.4 -12.6 34.9 24.9 4 4 A T E -A 196 0A 72 -2,-0.4 3,-0.3 192,-0.2 192,-0.2 -0.405 19.3-130.0 -84.0 167.7 -13.3 33.4 21.5 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.2 1,-0.2 185,-0.1 0.128 75.2 108.1-112.8 23.2 -12.1 29.9 20.7 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.745 92.9 32.2 -67.9 -21.6 -10.3 30.3 17.3 7 7 A Q S S- 0 0 133 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.844 111.5 -77.7-127.4 164.9 -7.2 29.7 19.4 8 8 A R - 0 0 77 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.439 47.6-118.6 -63.2 133.3 -6.6 27.6 22.5 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.494 48.0 174.9 -75.8 80.5 -7.9 29.5 25.5 10 10 A L E -D 23 0B 82 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.632 7.9-177.6 -90.1 146.2 -4.6 29.8 27.4 11 11 A V E -D 22 0B 10 11,-2.6 11,-2.3 -2,-0.3 2,-0.4 -0.926 28.9-112.9-136.9 161.6 -4.2 31.8 30.6 12 12 A T E -D 21 0B 68 -2,-0.3 55,-3.0 9,-0.2 2,-0.3 -0.820 37.0-174.2 -95.3 134.7 -1.4 32.7 32.9 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.8 -2,-0.4 2,-0.5 -0.947 17.6-151.7-129.5 150.6 -1.6 31.1 36.4 14 14 A K E +DE 19 65B 97 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.994 28.7 156.0-122.9 124.6 0.4 31.5 39.5 15 15 A I E > +DE 18 64B 2 3,-2.6 3,-2.1 -2,-0.5 49,-0.1 -0.988 63.4 5.1-150.3 137.0 0.6 28.5 41.8 16 16 A G T 3 S- 0 0 36 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.793 130.0 -60.2 60.3 27.0 3.1 27.4 44.4 17 17 A G T 3 S+ 0 0 65 1,-0.3 2,-0.3 21,-0.0 -1,-0.3 0.480 116.6 109.4 79.9 3.9 5.0 30.7 43.9 18 18 A Q E < -D 15 0B 58 -3,-2.1 -3,-2.6 19,-0.1 2,-0.4 -0.858 63.4-130.7-117.2 150.1 5.5 29.8 40.2 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.790 35.7 158.1 -98.9 135.3 4.1 31.2 36.9 20 20 A K E -D 13 0B 43 -7,-2.8 -7,-3.2 -2,-0.4 2,-0.4 -0.928 37.6-115.4-147.7 170.3 2.8 28.9 34.3 21 21 A E E +D 12 0B 108 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.875 35.2 178.6-109.4 144.3 0.4 28.8 31.3 22 22 A A E -D 11 0B 1 -11,-2.3 -11,-2.6 -2,-0.4 2,-0.5 -0.977 27.9-114.5-145.9 158.8 -2.7 26.6 31.4 23 23 A L E -Df 10 84B 0 60,-2.8 62,-3.0 -2,-0.3 2,-0.8 -0.821 24.0-128.7 -99.1 126.3 -5.7 25.8 29.2 24 24 A L E - f 0 85B 2 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.645 35.7-170.3 -71.7 112.6 -9.2 26.8 30.3 25 25 A D > + 0 0 0 60,-2.4 3,-1.6 -2,-0.8 62,-0.3 -0.833 25.8 176.5-118.1 96.9 -10.8 23.4 29.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.695 85.2 61.1 -67.9 -18.9 -14.6 23.2 30.2 27 27 A G T 3 S+ 0 0 2 96,-0.1 2,-0.5 81,-0.1 180,-0.5 0.480 89.6 86.5 -86.8 -1.9 -14.4 19.5 29.4 28 28 A A < - 0 0 0 -3,-1.6 59,-3.1 178,-0.2 60,-0.2 -0.869 58.7-162.9-104.7 125.4 -12.4 18.8 32.5 29 29 A D S S+ 0 0 31 178,-1.6 59,-1.5 -2,-0.5 2,-0.2 0.872 79.6 26.6 -69.7 -36.6 -14.0 18.2 35.8 30 30 A D S S- 0 0 36 177,-1.4 2,-0.5 57,-0.2 57,-0.2 -0.675 84.0-102.4-123.6 178.0 -10.7 18.9 37.6 31 31 A T - 0 0 0 43,-0.5 45,-2.5 -2,-0.2 2,-0.4 -0.867 33.8-177.0-102.7 126.2 -7.5 20.8 37.3 32 32 A V E -gH 76 84B 0 52,-1.6 52,-2.7 -2,-0.5 2,-0.3 -0.988 2.7-170.0-129.7 126.0 -4.4 18.8 36.3 33 33 A L E -g 77 0B 0 43,-3.7 45,-2.3 -2,-0.4 47,-0.3 -0.849 28.0-105.6-115.7 151.2 -0.9 20.3 36.0 34 34 A E - 0 0 84 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.124 67.3 -58.8 -61.5 167.8 2.3 19.0 34.6 35 35 A E S S+ 0 0 110 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.229 77.5 146.7 -53.9 134.6 4.9 17.9 37.2 36 36 A M - 0 0 13 -3,-0.1 2,-0.6 2,-0.0 -3,-0.0 -0.974 52.0 -86.0-163.1 165.9 5.9 20.8 39.4 37 37 A S + 0 0 91 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.726 47.6 168.5 -86.4 115.6 7.1 21.6 43.0 38 38 A L - 0 0 15 -2,-0.6 -2,-0.0 2,-0.1 2,-0.0 -0.985 28.9-122.8-129.1 139.2 4.2 22.1 45.4 39 39 A P + 0 0 103 0, 0.0 -23,-0.0 0, 0.0 2,-0.0 -0.296 67.4 25.5 -75.6 162.1 4.3 22.4 49.2 40 40 A G S S- 0 0 69 19,-0.0 2,-0.2 -2,-0.0 -2,-0.1 -0.143 94.2 -44.7 82.0-177.4 2.5 20.1 51.7 41 41 A R - 0 0 186 19,-0.1 19,-0.4 16,-0.0 2,-0.3 -0.479 48.8-170.1 -89.8 162.7 1.1 16.6 51.5 42 42 A W - 0 0 91 -2,-0.2 17,-0.2 17,-0.1 15,-0.1 -0.804 17.8-122.7-139.2 177.9 -0.9 15.1 48.6 43 43 A K E -I 58 0B 121 15,-0.9 15,-2.6 -2,-0.3 13,-0.1 -0.994 28.8-109.8-132.4 135.2 -2.8 11.9 48.0 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.349 48.9 164.3 -61.4 141.4 -2.3 9.3 45.3 45 45 A K E -I 56 0B 68 11,-1.8 11,-3.6 2,-0.0 2,-0.4 -0.993 32.0-140.9-159.6 153.6 -5.0 9.3 42.7 46 46 A M E -I 55 0B 96 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.975 18.7-172.9-121.0 130.5 -5.8 8.1 39.2 47 47 A I E -I 54 0B 3 7,-2.1 7,-2.1 -2,-0.4 2,-0.2 -0.903 12.6-138.8-120.9 151.5 -7.8 10.1 36.7 48 48 A G E +I 53 0B 36 -2,-0.3 160,-0.5 5,-0.2 2,-0.3 -0.580 32.0 136.4-106.1 170.8 -9.1 9.1 33.3 49 49 A G E > -I 52 0B 6 3,-1.7 3,-1.6 -2,-0.2 158,-0.1 -0.946 62.8 -36.2 175.9-173.4 -9.3 10.8 29.9 50 50 A I T 3 S+ 0 0 0 156,-0.4 101,-2.0 153,-0.3 102,-0.6 -0.452 128.5 30.5 -66.4 140.4 -8.7 10.0 26.3 51 51 A G T 3 S- 0 0 27 128,-0.3 2,-0.4 100,-0.3 102,-0.4 0.012 125.0 -87.3 98.3 -28.5 -5.7 7.6 25.9 52 52 A G E < -I 49 0B 33 -3,-1.6 -3,-1.7 100,-0.2 2,-0.3 -0.986 66.4 -29.3 135.4-134.6 -6.5 6.1 29.3 53 53 A F E -I 48 0B 135 -2,-0.4 2,-0.3 98,-0.4 -5,-0.2 -0.882 40.0-163.6-127.6 157.9 -5.5 6.9 32.9 54 54 A I E -I 47 0B 15 -7,-2.1 -7,-2.1 -2,-0.3 2,-0.3 -0.991 23.9-119.1-139.7 147.4 -2.6 8.6 34.7 55 55 A K E +I 46 0B 113 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.681 38.9 177.0 -85.3 138.6 -1.5 8.6 38.3 56 56 A V E -I 45 0B 5 -11,-3.6 -11,-1.8 -2,-0.3 2,-0.5 -0.893 32.7-116.0-137.1 167.0 -1.4 12.0 39.9 57 57 A R E -IJ 44 77B 46 20,-2.3 20,-2.1 -2,-0.3 2,-0.7 -0.922 31.3-139.6-104.7 127.1 -0.7 13.6 43.3 58 58 A Q E -IJ 43 76B 37 -15,-2.6 -15,-0.9 -2,-0.5 2,-0.6 -0.792 18.1-173.5 -96.2 112.3 -3.8 15.3 44.7 59 59 A Y E - J 0 75B 14 16,-2.8 16,-2.9 -2,-0.7 3,-0.4 -0.892 9.8-162.0-103.3 122.9 -3.2 18.6 46.4 60 60 A D E + 0 0 73 -2,-0.6 14,-0.2 -19,-0.4 -19,-0.1 -0.680 65.2 20.2-103.2 158.6 -6.2 20.1 48.2 61 61 A Q E S+ 0 0 149 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.851 80.6 162.9 56.8 38.3 -6.8 23.6 49.4 62 62 A I E - J 0 73B 20 11,-2.8 11,-1.9 -3,-0.4 2,-0.4 -0.761 36.8-130.4 -93.8 132.7 -4.2 25.0 47.0 63 63 A L E + J 0 72B 96 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.654 32.3 177.1 -79.9 130.0 -4.2 28.7 46.2 64 64 A I E -EJ 15 71B 0 7,-3.3 7,-2.2 -2,-0.4 2,-0.6 -0.990 22.9-149.9-136.9 142.5 -4.1 29.5 42.5 65 65 A E E -EJ 14 70B 63 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.8 -0.955 11.8-167.9-115.0 113.6 -4.3 32.7 40.6 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.0 -2,-0.6 -53,-0.2 -0.874 76.0 -32.9-106.3 103.1 -5.8 32.4 37.2 67 67 A C T 3 S- 0 0 66 -55,-3.0 -1,-0.2 -2,-0.8 -54,-0.1 0.908 127.0 -45.5 53.3 44.4 -5.2 35.5 35.1 68 68 A G T 3 S+ 0 0 44 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.099 114.2 117.3 90.1 -24.4 -5.4 37.5 38.3 69 69 A H E < - 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