==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEINASE) 31-MAR-95 1HSH . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.CHEN . 396 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20078.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 35.6 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 63 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 0 1 3 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 8 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 0 PARALLEL BRIDGES PER LADDER . 5 4 5 0 1 4 3 3 1 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 2 0 0 0 4 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 0 106 0, 0.0 198,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 178.8 13.9 15.7 -11.0 2 2 A Q - 0 0 140 196,-0.2 2,-0.5 194,-0.1 196,-0.2 -0.675 360.0-169.2 -91.3 137.1 16.8 14.0 -9.3 3 3 A F E -A 197 0A 44 194,-2.1 194,-2.7 -2,-0.3 2,-0.2 -0.975 8.0-160.7-116.7 112.5 17.3 13.1 -5.6 4 4 A S E > -A 196 0A 56 -2,-0.5 3,-0.5 192,-0.2 192,-0.2 -0.586 24.1-128.0 -75.1 156.1 20.7 11.9 -4.7 5 5 A L T 3 S+ 0 0 0 190,-0.7 186,-0.2 -2,-0.2 185,-0.1 0.071 77.1 110.2-108.0 29.2 20.4 10.1 -1.4 6 6 A W T 3 S+ 0 0 176 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.742 90.2 31.5 -76.0 -24.8 23.1 11.9 0.7 7 7 A K S < S- 0 0 171 -3,-0.5 0, 0.0 180,-0.0 0, 0.0 -0.839 111.6 -78.8-116.5 166.3 20.2 13.4 2.7 8 8 A R - 0 0 124 -2,-0.3 2,-2.7 1,-0.1 119,-0.1 -0.430 42.6-119.0 -59.5 128.7 16.8 11.8 3.4 9 9 A P + 0 0 4 0, 0.0 15,-3.1 0, 0.0 2,-0.4 -0.421 58.9 153.2 -69.0 72.6 14.4 12.1 0.5 10 10 A V E +D 23 0B 58 -2,-2.7 2,-0.3 13,-0.2 13,-0.2 -0.891 15.7 171.3-106.6 135.8 11.9 14.2 2.4 11 11 A V E -D 22 0B 24 11,-2.3 11,-3.2 -2,-0.4 2,-0.6 -0.896 39.3 -99.2-132.9 167.4 9.5 16.7 0.8 12 12 A T E -D 21 0B 60 -2,-0.3 55,-0.4 9,-0.2 9,-0.3 -0.806 44.3-173.8 -87.2 118.0 6.6 18.8 1.8 13 13 A A E -D 20 0B 0 7,-4.3 7,-1.5 -2,-0.6 2,-0.4 -0.626 19.9-139.6-102.6 168.9 3.3 17.1 0.7 14 14 A Y E -DE 19 65B 88 51,-1.2 51,-2.3 5,-0.3 2,-1.2 -0.938 7.4-168.0-131.6 105.7 -0.2 18.3 0.9 15 15 A I E > S-DE 18 64B 2 3,-2.9 3,-1.0 -2,-0.4 49,-0.2 -0.768 78.0 -81.5 -93.6 85.1 -2.8 15.7 2.0 16 16 A E T 3 S+ 0 0 60 47,-1.4 2,-0.8 -2,-1.2 -1,-0.1 0.703 114.4 13.6 -69.4 159.5 -4.6 18.4 0.8 17 17 A G T 3 S+ 0 0 69 1,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.888 120.2 79.8 96.3 -68.7 -5.3 21.3 2.9 18 18 A Q E < S-D 15 0B 85 -3,-1.0 -3,-2.9 -2,-0.8 2,-0.7 -0.343 70.9-151.0 -90.3 115.4 -2.6 19.8 5.1 19 19 A P E +D 14 0B 81 0, 0.0 2,-0.3 0, 0.0 -5,-0.3 -0.757 23.9 174.3 -77.8 114.9 1.1 20.2 4.4 20 20 A V E -D 13 0B 21 -7,-1.5 -7,-4.3 -2,-0.7 2,-0.4 -0.900 30.9-123.9-115.0 150.0 3.0 17.2 5.8 21 21 A E E -D 12 0B 112 -2,-0.3 2,-0.4 -9,-0.3 62,-0.3 -0.826 36.3-166.1 -90.1 136.2 6.7 16.4 5.4 22 22 A V E -D 11 0B 0 -11,-3.2 -11,-2.3 -2,-0.4 2,-0.5 -0.973 23.6-134.8-133.4 139.3 7.3 12.9 3.9 23 23 A L E -Df 10 84B 5 60,-3.0 62,-3.4 -2,-0.4 2,-0.9 -0.767 24.3-135.1 -82.4 125.9 10.1 10.4 3.3 24 24 A L E - f 0 85B 1 -15,-3.1 2,-0.6 -2,-0.5 62,-0.2 -0.759 32.6-171.7 -87.0 111.3 10.1 8.9 -0.2 25 25 A D > - 0 0 16 60,-2.4 3,-1.6 -2,-0.9 62,-0.3 -0.832 29.7-178.9-125.3 96.7 10.6 5.3 0.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.652 88.6 58.9 -66.4 -15.7 11.3 2.5 -2.0 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.532 88.8 85.0 -91.8 -8.1 11.4 -0.1 0.7 28 28 A A < - 0 0 18 -3,-1.6 59,-3.0 1,-0.2 60,-0.1 -0.848 58.4-164.1 -93.9 127.4 7.8 0.6 1.9 29 29 A D S S+ 0 0 58 -2,-0.5 59,-2.0 57,-0.2 -1,-0.2 0.927 78.1 24.9 -62.5 -48.2 5.0 -1.1 0.0 30 30 A D S S- 0 0 64 57,-0.2 2,-0.4 56,-0.2 57,-0.2 -0.387 84.4-106.7-115.6-177.8 2.4 1.2 1.5 31 31 A S - 0 0 1 43,-0.3 45,-2.8 54,-0.2 2,-0.4 -0.962 25.4-173.4-121.7 133.6 2.3 4.8 2.9 32 32 A I E -gH 76 84B 5 52,-0.8 52,-2.2 -2,-0.4 2,-0.4 -0.984 1.0-175.7-131.4 120.3 1.8 5.8 6.5 33 33 A V E -g 77 0B 0 43,-2.5 45,-0.8 -2,-0.4 3,-0.3 -0.950 10.0-156.4-115.6 132.5 1.3 9.4 7.7 34 34 A A + 0 0 21 -2,-0.4 45,-0.1 43,-0.2 3,-0.0 -0.192 68.4 39.4 -86.6-173.7 1.1 10.3 11.5 35 35 A G S S+ 0 0 90 43,-0.1 2,-0.3 45,-0.1 -1,-0.2 0.672 91.0 108.0 46.2 33.2 -0.5 13.2 13.1 36 36 A I - 0 0 18 -3,-0.3 2,-0.4 42,-0.1 -1,-0.1 -0.999 51.3-159.5-143.3 140.6 -3.6 13.3 10.8 37 37 A E + 0 0 147 -2,-0.3 -3,-0.0 1,-0.1 0, 0.0 -0.993 27.3 175.7-116.7 129.4 -7.3 12.5 11.2 38 38 A L - 0 0 36 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.724 27.9 -42.8-121.5 -27.4 -8.6 11.9 7.8 39 39 A G - 0 0 39 1,-0.2 -1,-0.2 20,-0.0 3,-0.1 -0.996 56.3 -67.8 163.5 170.6 -12.1 10.8 6.8 40 40 A N S S+ 0 0 149 -2,-0.3 2,-0.7 1,-0.2 -1,-0.2 0.994 102.4 37.3 -56.7 -67.7 -15.3 8.7 7.2 41 41 A N + 0 0 137 -3,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.809 60.3 156.0-111.1 111.4 -14.4 5.2 6.3 42 42 A Y - 0 0 105 -2,-0.7 17,-0.2 -3,-0.1 34,-0.0 -0.906 31.1-133.0-117.5 156.6 -11.1 3.4 7.1 43 43 A S E -I 58 0B 67 15,-1.1 15,-2.9 -2,-0.3 2,-0.1 -0.841 29.2-106.2 -98.8 140.9 -10.3 -0.2 7.4 44 44 A P E -I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.444 47.3-178.8 -45.3 138.2 -8.3 -1.7 10.2 45 45 A K E -I 56 0B 59 11,-1.7 11,-1.7 -2,-0.1 2,-0.4 -0.982 22.2-151.4-151.6 149.7 -4.9 -2.6 8.9 46 46 A I E -I 55 0B 110 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.997 15.7-163.3-130.9 128.7 -1.8 -4.2 10.4 47 47 A V E -I 54 0B 20 7,-2.7 7,-2.3 -2,-0.4 2,-0.6 -0.951 8.2-146.1-123.5 132.5 1.7 -3.3 9.0 48 48 A G E +I 53 0B 53 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.887 29.7 151.9-102.0 122.0 5.0 -5.1 9.5 49 49 A G E > -I 52 0B 22 3,-1.6 3,-0.8 -2,-0.6 2,-0.3 -0.463 56.6 -50.7-119.2-161.3 8.2 -3.2 9.7 50 50 A I T 3 S+ 0 0 28 1,-0.2 101,-2.0 -2,-0.2 102,-0.8 -0.606 123.5 14.9 -72.8 136.2 11.6 -3.9 11.4 51 51 A G T 3 S- 0 0 30 -2,-0.3 2,-0.3 128,-0.2 -1,-0.2 0.861 127.1 -38.9 65.2 37.6 11.2 -4.8 15.0 52 52 A G E < S-I 49 0B 31 -3,-0.8 -3,-1.6 100,-0.1 2,-0.3 -0.833 72.2 -57.3 132.3-154.9 7.5 -5.5 15.1 53 53 A F E -I 48 0B 165 98,-0.4 2,-0.4 -2,-0.3 -5,-0.2 -0.915 31.3-155.6-135.1 155.6 4.0 -4.6 13.9 54 54 A I E -I 47 0B 20 -7,-2.3 -7,-2.7 -2,-0.3 2,-0.7 -0.985 16.7-129.5-139.8 141.2 1.8 -1.5 14.0 55 55 A N E +I 46 0B 119 -2,-0.4 24,-0.4 -9,-0.2 -9,-0.2 -0.853 36.9 170.2 -94.5 112.5 -2.0 -0.9 13.8 56 56 A T E -I 45 0B 4 -11,-1.7 -11,-1.7 -2,-0.7 2,-0.4 -0.628 30.5-124.2-113.9 175.0 -2.9 1.6 11.2 57 57 A K E -IJ 44 77B 91 20,-1.4 20,-2.5 -2,-0.2 2,-0.6 -0.985 25.0-133.1-126.5 133.6 -6.2 2.8 9.6 58 58 A E E -IJ 43 76B 30 -15,-2.9 -15,-1.1 -2,-0.4 2,-0.6 -0.795 20.9-178.6-106.6 114.8 -6.7 2.8 5.9 59 59 A Y E - J 0 75B 9 16,-1.7 16,-2.3 -2,-0.6 2,-0.2 -0.934 13.8-159.9-111.9 119.0 -8.1 5.7 3.9 60 60 A K E + 0 0 135 -2,-0.6 14,-0.2 -19,-0.5 -19,-0.1 -0.629 62.5 22.3 -96.7 155.1 -8.5 5.1 0.2 61 61 A N E S+ 0 0 102 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.965 78.3 171.0 60.3 65.6 -8.8 7.7 -2.6 62 62 A V E - J 0 73B 18 11,-2.1 11,-1.4 -3,-0.2 2,-0.7 -0.828 40.2-107.7-116.0 146.2 -7.2 10.8 -0.9 63 63 A E E + J 0 72B 85 -2,-0.3 -47,-1.4 9,-0.2 2,-0.5 -0.598 45.5 170.7 -72.5 108.9 -6.2 14.2 -2.3 64 64 A I E -EJ 15 71B 0 7,-3.1 7,-2.8 -2,-0.7 2,-0.6 -0.963 15.7-176.3-128.3 115.2 -2.4 14.3 -2.5 65 65 A E E +EJ 14 70B 44 -51,-2.3 -51,-1.2 -2,-0.5 2,-0.3 -0.954 24.2 147.9-106.8 112.4 -0.5 17.1 -4.2 66 66 A V E > + J 0 69B 2 3,-1.5 3,-1.9 -2,-0.6 -53,-0.1 -0.993 61.2 10.1-144.0 145.9 3.2 16.4 -4.1 67 67 A L T 3 S- 0 0 41 -55,-0.4 3,-0.1 -2,-0.3 -1,-0.1 0.871 126.7 -65.7 56.7 43.6 6.1 17.2 -6.5 68 68 A N T 3 S+ 0 0 144 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.590 117.2 109.0 47.0 17.3 3.7 19.5 -8.4 69 69 A K E < - J 0 66B 95 -3,-1.9 -3,-1.5 2,-0.0 2,-0.4 -0.765 62.7-140.9-104.2 159.6 1.7 16.4 -9.4 70 70 A K E + J 0 65B 101 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.942 25.1 173.7-114.6 144.1 -1.7 15.7 -8.0 71 71 A V E - J 0 64B 23 -7,-2.8 -7,-3.1 -2,-0.4 2,-0.5 -0.981 31.6-138.9-144.5 149.3 -2.7 12.1 -7.1 72 72 A R E + J 0 63B 127 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.952 45.6 172.5-101.9 135.7 -5.6 10.4 -5.4 73 73 A A E - J 0 62B 9 -11,-1.4 -11,-2.1 -2,-0.5 2,-0.6 -0.936 42.0-112.5-143.9 159.2 -4.0 7.8 -3.2 74 74 A T E + 0 0 41 -2,-0.3 2,-0.4 -14,-0.2 -43,-0.3 -0.906 43.0 173.3 -94.1 120.8 -4.5 5.2 -0.6 75 75 A I E - J 0 59B 0 -16,-2.3 -16,-1.7 -2,-0.6 -43,-0.2 -0.997 21.1-141.9-129.3 133.3 -2.7 6.3 2.6 76 76 A M E -gJ 32 58B 5 -45,-2.8 -43,-2.5 -2,-0.4 2,-0.5 -0.531 7.9-141.9 -87.6 157.5 -2.8 4.8 6.1 77 77 A T E +gJ 33 57B 21 -20,-2.5 -20,-1.4 -45,-0.2 2,-0.3 -0.963 40.6 139.6-121.4 111.2 -2.8 6.7 9.4 78 78 A G - 0 0 12 -45,-0.8 2,-1.9 -2,-0.5 -22,-0.2 -0.866 65.0 -83.8-142.8 177.3 -0.7 5.1 12.1 79 79 A D + 0 0 151 -24,-0.4 -45,-0.1 -2,-0.3 -24,-0.0 -0.532 64.7 162.9 -88.1 72.6 1.6 6.0 15.0 80 80 A T - 0 0 12 -2,-1.9 -46,-0.1 1,-0.1 -45,-0.1 -0.750 43.9-139.9 -96.6 135.7 4.7 6.2 12.7 81 81 A P S S+ 0 0 111 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.723 93.0 19.8 -58.0 -28.0 7.9 8.0 13.8 82 82 A I S S- 0 0 56 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.992 87.9-109.5-144.4 144.2 8.3 9.4 10.3 83 83 A N - 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