==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JUN-07 2Z54 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.BRYNDA,S.KLARA,M.KOZISEK,M.LEPSIK,L.MACHALA,J.KONVALINKA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9582.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 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 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 . 25 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 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 78 0, 0.0 198,-1.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 149.4 8.7 62.5 2.1 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.838 360.0-161.6 -90.3 133.0 8.3 60.2 5.0 3 3 A I E -A 197 0A 33 194,-3.3 194,-2.8 -2,-0.5 2,-0.1 -0.958 4.2-156.3-122.6 115.2 4.8 60.5 6.6 4 4 A T E -A 196 0A 73 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.426 19.5-128.4 -81.3 166.1 4.1 59.3 10.1 5 5 A L S S+ 0 0 0 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.149 75.8 106.9-114.9 20.3 0.5 58.5 11.0 6 6 A W S S+ 0 0 169 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.799 92.8 29.9 -66.8 -29.6 -0.2 60.5 14.3 7 7 A Q S S- 0 0 154 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.814 111.1 -75.7-116.3 168.2 -2.3 62.8 12.1 8 8 A R - 0 0 117 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.411 47.5-118.7 -52.9 128.6 -4.4 62.2 9.0 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.480 50.2 169.7 -75.0 75.3 -2.0 61.9 6.0 10 10 A L E -D 23 0B 72 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.757 8.1-178.4 -93.4 128.5 -3.4 64.9 4.1 11 11 A V E -D 22 0B 10 11,-2.8 11,-2.4 -2,-0.4 2,-0.4 -0.870 30.3-106.9-123.9 160.2 -1.6 66.3 1.1 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.6 9,-0.2 56,-0.3 -0.739 39.0-173.8 -86.2 129.6 -2.1 69.1 -1.3 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.3 -2,-0.4 2,-0.5 -0.876 19.4-149.7-119.3 153.9 -3.3 68.1 -4.8 14 14 A K E +DE 19 65B 108 51,-1.7 51,-2.4 -2,-0.3 2,-0.3 -0.994 28.5 161.4-122.9 121.8 -3.8 70.0 -8.0 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.1 -2,-0.5 49,-0.1 -0.995 64.8 -5.8-143.8 129.4 -6.5 68.6 -10.2 16 16 A G T 3 S- 0 0 40 47,-0.6 3,-0.1 -2,-0.3 -1,-0.1 0.854 129.0 -54.6 53.5 40.0 -8.4 70.3 -13.1 17 17 A G T 3 S+ 0 0 65 1,-0.2 -1,-0.3 -3,-0.0 2,-0.3 0.299 118.6 108.3 79.4 -6.3 -6.7 73.7 -12.4 18 18 A Q E < -D 15 0B 64 -3,-2.1 -3,-2.6 19,-0.1 2,-0.4 -0.744 63.6-131.8-110.7 153.4 -7.9 73.6 -8.7 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.842 33.8 162.8-104.5 130.3 -6.1 73.0 -5.4 20 20 A K E -D 13 0B 33 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.4 -0.931 35.9-120.1-139.8 162.9 -7.5 70.6 -2.8 21 21 A E E -D 12 0B 112 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.915 35.8-179.2-102.6 137.7 -6.5 68.6 0.3 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.5 -0.965 27.9-115.5-141.3 153.0 -6.7 64.8 0.1 23 23 A L E -Df 10 84B 4 60,-3.2 62,-3.1 -2,-0.3 2,-0.7 -0.732 22.8-132.8 -91.0 126.2 -6.1 61.8 2.2 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.738 36.4-170.3 -76.0 115.1 -3.4 59.4 1.2 25 25 A D > + 0 0 12 60,-2.3 3,-1.4 -2,-0.7 62,-0.3 -0.834 31.1 176.7-129.1 96.8 -5.4 56.2 1.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.696 86.8 60.4 -67.9 -19.3 -3.9 52.7 1.5 27 27 A G T 3 S+ 0 0 21 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.254 90.6 84.8 -93.0 10.9 -7.3 51.2 2.4 28 28 A A < - 0 0 15 -3,-1.4 59,-3.0 57,-0.2 60,-0.2 -0.978 55.8-167.7-115.1 121.8 -8.9 52.7 -0.8 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.847 78.6 36.2 -65.5 -40.9 -8.6 50.9 -4.2 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.623 84.5-109.0-116.7 171.7 -9.8 54.0 -6.0 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.890 32.1-171.5-106.8 122.0 -9.6 57.8 -5.8 32 32 A V E -gH 76 84B 10 52,-1.5 52,-3.0 -2,-0.5 2,-0.4 -0.960 1.0-171.4-122.9 122.3 -12.7 59.7 -4.7 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.5 3,-0.2 -0.858 27.1-106.0-113.8 144.3 -13.1 63.4 -4.8 34 34 A E - 0 0 74 -2,-0.4 -1,-0.1 43,-0.2 2,-0.1 0.078 67.1 -59.1 -40.4 162.7 -15.8 65.7 -3.5 35 35 A E S S+ 0 0 114 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.349 81.0 159.6 -52.1 120.3 -18.2 67.3 -5.9 36 36 A M - 0 0 11 -3,-0.2 2,-0.9 -2,-0.1 -3,-0.1 -0.993 48.8 -96.5-151.3 156.9 -15.9 69.3 -8.2 37 37 A S + 0 0 94 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.636 50.0 168.4 -76.5 100.9 -15.8 70.9 -11.6 38 38 A L - 0 0 20 -2,-0.9 2,-0.2 2,-0.1 -2,-0.0 -0.954 27.5-132.8-118.7 138.0 -14.1 68.4 -14.0 39 39 A P + 0 0 94 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.590 60.1 36.7 -80.9 147.7 -13.8 68.5 -17.8 40 40 A G S S- 0 0 65 -2,-0.2 2,-0.2 19,-0.0 -2,-0.1 -0.584 85.5 -44.7 119.0-172.1 -14.6 65.5 -20.0 41 41 A R - 0 0 92 -2,-0.2 19,-0.4 19,-0.1 2,-0.2 -0.596 51.7-171.7 -94.6 159.4 -16.9 62.4 -20.5 42 42 A W - 0 0 135 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.854 21.9-135.8-141.6 175.1 -17.9 59.9 -17.7 43 43 A K E -I 58 0B 119 15,-1.0 15,-1.8 -2,-0.2 13,-0.1 -0.985 34.3-112.4-134.0 126.1 -19.7 56.7 -16.7 44 44 A P E +I 57 0B 110 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.295 47.1 165.2 -51.6 137.4 -22.0 56.3 -13.7 45 45 A K E -I 56 0B 83 11,-2.1 11,-3.8 2,-0.0 2,-0.5 -0.967 32.2-128.8-154.6 159.4 -20.5 54.0 -11.0 46 46 A M E -I 55 0B 126 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.975 15.1-155.1-117.9 122.9 -21.1 53.2 -7.3 47 47 A A E -I 54 0B 14 7,-2.6 7,-2.7 -2,-0.5 2,-0.5 -0.810 11.9-150.5 -94.5 144.2 -18.4 53.3 -4.8 48 48 A G E +I 53 0B 51 -2,-0.4 5,-0.2 5,-0.2 2,-0.1 -0.935 27.3 148.4-123.2 114.5 -18.8 51.1 -1.7 49 49 A G E > -I 52 0B 24 3,-2.6 3,-1.0 -2,-0.5 2,-0.5 -0.194 57.8 -41.1-115.1-156.1 -17.4 51.9 1.7 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-1.2 -2,-0.1 99,-0.5 -0.690 129.8 19.1 -70.6 122.8 -18.2 51.4 5.4 51 51 A G T 3 S- 0 0 32 -2,-0.5 2,-0.3 128,-0.3 102,-0.3 0.435 124.6 -70.6 93.4 -0.9 -21.9 52.0 5.7 52 52 A G E < -I 49 0B 21 -3,-1.0 -3,-2.6 100,-0.2 2,-0.3 -0.889 68.7 -25.3 128.6-149.4 -22.9 51.5 2.1 53 53 A F E -I 48 0B 153 -2,-0.3 2,-0.4 98,-0.3 -5,-0.2 -0.835 29.8-162.3-120.6 140.3 -22.7 53.0 -1.4 54 54 A V E -I 47 0B 18 -7,-2.7 -7,-2.6 -2,-0.3 2,-0.4 -0.976 26.7-124.0-113.8 137.9 -22.4 56.4 -3.1 55 55 A K E +I 46 0B 71 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.646 41.4 179.1 -71.5 127.1 -23.3 57.1 -6.7 56 56 A V E -I 45 0B 6 -11,-3.8 -11,-2.1 -2,-0.4 2,-0.5 -0.852 31.2-122.1-123.5 165.8 -20.2 58.6 -8.4 57 57 A R E -IJ 44 77B 52 20,-2.3 20,-2.3 -2,-0.3 2,-0.7 -0.934 27.7-144.0-102.5 131.7 -19.1 59.8 -11.8 58 58 A Q E -IJ 43 76B 28 -15,-1.8 -15,-1.0 -2,-0.5 2,-0.5 -0.880 17.2-176.2-103.0 113.4 -16.1 58.0 -13.2 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.6 -2,-0.7 3,-0.3 -0.906 14.8-146.3-102.3 130.6 -13.5 60.0 -15.2 60 60 A D E + 0 0 70 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.623 69.7 10.9 -97.7 157.0 -10.6 58.2 -16.8 61 61 A Q E S+ 0 0 155 -2,-0.2 2,-0.4 1,-0.2 13,-0.2 0.846 77.6 167.4 42.5 52.8 -7.0 59.4 -17.4 62 62 A I E - J 0 73B 24 11,-3.3 11,-2.1 -3,-0.3 2,-0.3 -0.775 34.2-125.1 -92.2 131.1 -7.3 62.6 -15.3 63 63 A L E + J 0 72B 91 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.614 33.6 175.4 -74.9 132.6 -4.1 64.4 -14.4 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.0 -2,-0.3 2,-0.6 -0.997 23.8-150.1-136.1 137.9 -3.4 65.0 -10.7 65 65 A E E -EJ 14 70B 60 -51,-2.4 -51,-1.7 -2,-0.3 2,-0.6 -0.953 17.0-170.9-108.1 114.8 -0.4 66.4 -8.9 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-1.3 -2,-0.6 -53,-0.2 -0.925 74.7 -27.4-111.1 112.8 -0.1 64.9 -5.4 67 67 A C T 3 S- 0 0 62 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.843 129.0 -48.5 45.5 38.6 2.5 66.6 -3.2 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.652 114.1 114.1 83.2 16.0 4.3 67.6 -6.5 69 69 A H E < - 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