==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-AUG-11 3TL9 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.AGNISWAMY,J.SAYER,I.WEBER,J.LOUIS . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9885.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 19 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.4 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 . 3 1.5 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 4 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 . 3 1 3 0 0 2 0 4 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 1 0 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 0 115 0, 0.0 202,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 11.4 -28.8 4.3 -17.5 2 2 A Q E -A 202 0A 129 200,-0.2 2,-0.6 201,-0.0 200,-0.2 -0.988 360.0-159.7-119.1 127.5 -29.2 6.5 -20.6 3 3 A I E -A 201 0A 29 198,-3.6 198,-2.2 -2,-0.4 2,-0.1 -0.931 5.7-150.8-117.7 113.4 -28.1 10.1 -19.9 4 4 A T - 0 0 76 -2,-0.6 3,-0.3 196,-0.2 196,-0.1 -0.356 10.6-143.0 -72.7 160.4 -29.1 13.0 -21.9 5 5 A L S S+ 0 0 2 194,-0.3 190,-0.2 1,-0.2 -1,-0.1 0.037 71.1 109.0-123.1 25.5 -26.8 15.9 -22.0 6 6 A W S S+ 0 0 177 189,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.766 93.5 20.8 -69.6 -27.9 -29.4 18.6 -22.0 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.835 111.9 -68.2-128.7 170.4 -28.2 19.3 -18.4 8 8 A R - 0 0 136 -2,-0.3 2,-1.8 1,-0.1 123,-0.1 -0.456 51.8-120.5 -59.7 131.0 -25.0 18.6 -16.6 9 9 A P + 0 0 7 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.537 47.7 170.1 -79.4 80.6 -24.8 14.8 -16.0 10 10 A L E +C 23 0B 71 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.776 7.2 174.9 -95.4 140.9 -24.7 14.8 -12.2 11 11 A V E -C 22 0B 19 11,-2.6 11,-2.8 -2,-0.4 2,-0.4 -0.874 33.5-104.2-136.4 164.6 -25.0 11.6 -10.2 12 12 A T E -C 21 0B 87 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.808 38.0-173.1 -91.0 133.7 -24.8 10.7 -6.5 13 13 A I E -CD 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.852 18.2-143.4-120.3 160.3 -21.6 8.9 -5.4 14 14 A K E +CD 19 65B 69 51,-2.2 51,-2.4 -2,-0.3 2,-0.4 -0.997 31.5 158.2-121.7 121.9 -20.6 7.3 -2.2 15 15 A I E > +CD 18 64B 1 3,-2.6 3,-2.3 -2,-0.5 49,-0.1 -0.994 65.3 1.0-145.5 137.0 -17.0 7.7 -1.2 16 16 A G T 3 S- 0 0 44 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.806 129.5 -59.6 59.2 27.1 -15.2 7.4 2.1 17 17 A G T 3 S+ 0 0 60 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.474 117.8 108.7 77.3 6.7 -18.7 6.6 3.7 18 18 A Q E < -C 15 0B 81 -3,-2.3 -3,-2.6 2,-0.0 2,-0.4 -0.904 65.6-130.1-118.5 144.6 -20.1 10.1 2.5 19 19 A L E +C 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.779 34.5 166.9 -93.0 135.9 -22.6 10.9 -0.3 20 20 A K E -C 13 0B 33 -7,-2.2 -7,-3.1 -2,-0.4 2,-0.4 -0.931 35.8-116.0-138.5 162.6 -21.6 13.6 -2.8 21 21 A E E +C 12 0B 124 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.860 39.0 179.4 -96.3 137.4 -22.8 14.9 -6.1 22 22 A A E -C 11 0B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.5 -0.972 26.9-118.9-143.3 155.4 -20.4 14.4 -9.0 23 23 A L E -Ce 10 84B 12 60,-3.0 62,-3.1 -2,-0.3 2,-0.7 -0.804 21.0-131.7 -94.1 127.0 -20.2 15.1 -12.7 24 24 A L E - e 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.698 36.5-173.6 -77.1 113.3 -19.8 12.3 -15.2 25 25 A D > + 0 0 1 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.816 28.5 177.3-127.0 95.1 -17.0 13.7 -17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.719 85.5 62.1 -69.2 -17.5 -15.7 12.1 -20.5 27 27 A G T 3 S+ 0 0 1 100,-0.1 2,-0.5 85,-0.1 -1,-0.3 0.401 89.6 84.6 -85.6 2.9 -13.3 15.0 -21.0 28 28 A A < - 0 0 0 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.890 57.5-163.7-109.4 130.1 -11.4 14.2 -17.7 29 29 A D S S+ 0 0 34 176,-2.4 59,-1.2 -2,-0.5 2,-0.2 0.864 77.3 42.8 -69.3 -35.1 -8.6 11.7 -17.5 30 30 A D S S- 0 0 40 175,-0.2 2,-0.5 57,-0.2 57,-0.1 -0.689 79.3-117.9-116.4 159.2 -8.9 11.6 -13.7 31 31 A T - 0 0 0 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.891 34.8-173.4 -97.0 124.3 -11.5 11.5 -10.9 32 32 A V E -fG 76 84B 0 52,-1.7 52,-2.9 -2,-0.5 2,-0.3 -0.987 4.0-172.5-130.2 123.9 -11.1 14.6 -8.7 33 33 A I E -f 77 0B 0 43,-2.9 45,-2.6 -2,-0.4 3,-0.2 -0.879 29.7-105.1-118.2 143.8 -13.1 15.1 -5.5 34 34 A E - 0 0 68 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.124 68.2 -53.8 -59.9 162.6 -13.3 18.3 -3.3 35 35 A E S S+ 0 0 110 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.151 80.1 133.1 -54.5 128.3 -11.3 18.2 -0.0 36 36 A M - 0 0 17 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.930 55.1-100.2-161.5 163.3 -12.1 15.3 2.2 37 37 A S - 0 0 95 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.768 35.7-176.3 -95.5 144.1 -10.1 12.7 4.2 38 38 A L - 0 0 15 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.960 27.9-106.1-128.9 150.7 -9.6 9.2 2.7 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.376 73.7 23.0 -74.8 159.3 -7.8 6.3 4.3 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.234 96.6 -27.6 85.8-170.4 -4.3 5.0 3.4 41 41 A R - 0 0 229 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.338 53.7-178.3 -80.9 156.3 -1.3 6.5 1.8 42 42 A W E -H 59 0B 132 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.959 12.2-154.7-144.2 161.4 -1.3 9.3 -0.7 43 43 A K E -H 58 0B 112 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.979 31.1 -99.4-137.0 154.5 1.3 11.2 -2.8 44 44 A P E +H 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.398 41.0 178.2 -74.6 152.2 1.2 14.7 -4.2 45 45 A K E -H 56 0B 78 11,-2.0 11,-2.9 -2,-0.1 2,-0.5 -0.977 23.9-138.5-148.2 150.6 0.2 15.3 -7.8 46 46 A M E -H 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 24.8-178.1-110.0 128.1 -0.2 18.3 -10.2 47 47 A I E -H 54 0B 6 7,-2.5 7,-2.5 -2,-0.5 2,-0.3 -0.932 7.7-154.2-128.4 149.4 -3.2 18.1 -12.6 48 48 A G E +H 53 0B 4 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.794 20.0 153.1-124.0 163.1 -4.2 20.6 -15.2 49 49 A G E > -H 52 0B 5 3,-2.0 3,-1.9 105,-0.3 104,-0.1 -0.780 65.3 -39.0-163.8-154.2 -7.2 21.8 -17.0 50 50 A I T 3 S+ 0 0 23 1,-0.3 105,-0.2 -2,-0.2 3,-0.1 0.685 133.1 37.7 -61.8 -25.9 -8.5 24.9 -18.7 51 51 A G T 3 S- 0 0 23 103,-2.5 -1,-0.3 1,-0.3 2,-0.3 -0.022 119.8 -89.3-113.4 22.6 -7.2 27.4 -16.2 52 52 A G E < -H 49 0B 32 -3,-1.9 -3,-2.0 102,-0.3 -1,-0.3 -0.732 64.8 -34.1 105.4-153.7 -3.8 25.9 -15.3 53 53 A F E -H 48 0B 123 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.759 38.5-165.9-110.5 152.2 -2.8 23.4 -12.7 54 54 A I E -H 47 0B 21 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.4 -0.953 25.9-119.5-127.4 153.2 -3.9 22.6 -9.1 55 55 A K E +H 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.788 39.2 173.1 -90.4 133.0 -2.1 20.4 -6.6 56 56 A V E -H 45 0B 3 -11,-2.9 -11,-2.0 -2,-0.4 2,-0.5 -0.815 34.0-111.9-132.5 169.1 -4.0 17.4 -5.3 57 57 A R E -HI 44 77B 50 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.939 29.3-142.8-103.8 128.3 -3.4 14.3 -3.1 58 58 A Q E -HI 43 76B 24 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.5 -0.859 17.7-175.8 -97.2 116.7 -3.5 10.9 -5.0 59 59 A Y E -HI 42 75B 9 16,-2.8 16,-2.7 -2,-0.6 3,-0.3 -0.941 12.5-151.2-111.4 126.5 -5.1 8.0 -3.2 60 60 A D E + 0 0 61 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.623 67.3 18.5 -95.6 160.1 -4.9 4.6 -4.9 61 61 A Q E S+ 0 0 140 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.910 76.8 162.9 53.5 50.0 -7.3 1.6 -4.7 62 62 A I E - I 0 73B 13 11,-2.7 11,-2.1 -3,-0.3 2,-0.4 -0.846 33.5-134.2 -99.3 131.7 -10.2 3.6 -3.4 63 63 A I E + I 0 72B 83 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.699 28.9 177.9 -87.3 136.4 -13.7 2.0 -3.6 64 64 A I E -DI 15 71B 1 7,-3.0 7,-2.4 -2,-0.4 2,-0.5 -0.984 25.7-144.1-139.2 146.4 -16.5 4.2 -4.9 65 65 A E E -DI 14 70B 73 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.5 -0.973 19.3-169.8-111.1 121.7 -20.1 3.7 -5.6 66 66 A I E > S-DI 13 69B 0 3,-2.8 3,-2.2 -2,-0.5 -53,-0.2 -0.964 74.0 -25.1-117.3 115.3 -21.3 5.7 -8.6 67 67 A A T 3 S- 0 0 43 -55,-2.7 -1,-0.2 -2,-0.5 -54,-0.1 0.874 130.9 -48.9 46.7 41.2 -25.1 5.9 -9.3 68 68 A G T 3 S+ 0 0 58 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.323 114.5 118.8 80.1 1.3 -25.2 2.6 -7.3 69 69 A H E < - I 0 66B 72 -3,-2.2 -3,-2.8 2,-0.0 2,-0.2 -0.837 58.5-134.6 -95.7 126.2 -22.3 0.9 -9.3 70 70 A K E + I 0 65B 149 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.559 34.3 157.5 -82.5 141.1 -19.2 -0.2 -7.3 71 71 A A E - I 0 64B 11 -7,-2.4 -7,-3.0 -2,-0.2 2,-0.4 -0.970 27.1-143.8-150.8 166.6 -15.8 0.5 -8.7 72 72 A I E + I 0 63B 79 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.996 38.8 108.8-133.3 145.1 -12.2 0.8 -7.5 73 73 A G E - I 0 62B 15 -11,-2.1 -11,-2.7 -2,-0.4 2,-0.3 -0.987 64.5 -43.5 177.3-169.2 -9.5 3.1 -8.7 74 74 A T E - 0 0 39 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.635 46.4-165.9 -81.0 136.3 -7.4 6.2 -8.1 75 75 A V E - I 0 59B 0 -16,-2.7 -16,-2.8 -2,-0.3 2,-0.4 -0.990 7.0-152.0-123.5 131.4 -9.1 9.2 -6.6 76 76 A L E -fI 32 58B 2 -45,-2.6 -43,-2.9 -2,-0.4 2,-0.5 -0.869 10.9-159.3-100.3 138.5 -7.4 12.7 -6.5 77 77 A V E +fI 33 57B 1 -20,-2.4 -20,-2.6 -2,-0.4 -43,-0.2 -0.966 35.2 98.7-121.9 131.7 -8.5 15.0 -3.7 78 78 A G S S- 0 0 0 -45,-2.6 2,-2.1 -2,-0.5 -43,-0.3 -0.956 76.6 -37.8 175.7-169.7 -8.1 18.7 -3.9 79 79 A P + 0 0 79 0, 0.0 76,-0.3 0, 0.0 -45,-0.1 -0.384 68.6 144.9 -83.1 63.2 -9.5 22.2 -4.5 80 80 A T - 0 0 9 -2,-2.1 -45,-0.2 -47,-0.2 74,-0.1 -0.741 47.4-142.0 -85.3 139.3 -11.7 21.4 -7.5 81 81 A P S S+ 0 0 100 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.744 88.0 34.6 -75.9 -15.9 -15.0 23.4 -7.6 82 82 A V S S- 0 0 64 -59,-0.0 2,-0.4 -50,-0.0 -60,-0.1 -0.997 86.3-118.4-134.4 136.8 -16.9 20.5 -8.8 83 83 A N - 0 0 8 -62,-0.5 -60,-3.0 -2,-0.4 2,-0.4 -0.655 38.3-165.2 -71.4 130.8 -16.5 16.7 -8.1 84 84 A I E -eG 23 32B 8 -52,-2.9 -52,-1.7 -2,-0.4 2,-0.7 -0.964 21.1-151.6-126.6 134.6 -15.7 15.0 -11.3 85 85 A I E -e 24 0B 0 -62,-3.1 -60,-2.8 -2,-0.4 -57,-0.2 -0.923 30.0-166.1 -98.6 107.9 -15.8 11.3 -12.3 86 86 A G >> - 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