==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JUN-10 3NDT . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 BH . AUTHOR S.GEREMIA,F.M.OLAJUYIGBE,N.DEMITRI . 398 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19013.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 36.9 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 . 2 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 . 48 12.1 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 . 14 3.5 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 2 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 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 . 4 4 6 0 0 4 1 7 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 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 2 A P 0 0 105 0, 0.0 198,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 167.1 8.5 -6.8 35.9 2 3 A Q E -A 198 0A 143 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.941 360.0-155.4-120.2 140.3 12.1 -5.9 35.0 3 4 A I E -A 197 0A 38 194,-2.7 194,-2.5 -2,-0.4 2,-0.1 -0.976 4.3-151.7-117.4 116.6 13.0 -3.9 31.9 4 5 A T - 0 0 83 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.403 19.1-128.8 -80.8 175.2 16.5 -4.2 30.3 5 6 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.109 76.5 108.7-114.8 18.6 17.7 -1.1 28.4 6 7 A W S S+ 0 0 180 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.832 91.8 27.5 -63.9 -29.0 18.8 -2.7 25.1 7 8 A K S S- 0 0 160 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.811 112.6 -74.3-123.3 165.3 15.7 -1.0 23.5 8 9 A R - 0 0 136 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.387 49.5-117.7 -57.6 139.5 13.9 2.2 24.6 9 10 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.414 51.9 167.2 -83.0 75.9 11.8 1.4 27.8 10 11 A L E +D 23 0B 71 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.714 8.2 173.9 -96.9 139.5 8.5 2.1 26.2 11 12 A V E -D 22 0B 18 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.904 35.0-100.8-137.6 163.4 5.2 1.1 27.9 12 13 A T E -D 21 0B 86 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.679 40.2-175.3 -83.7 137.1 1.5 1.6 27.4 13 14 A I E -DE 20 66B 2 7,-3.8 7,-1.9 -2,-0.4 2,-0.4 -0.856 19.0-140.7-122.7 169.8 -0.2 4.3 29.5 14 15 A K E +DE 19 65B 82 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -1.000 28.7 163.4-123.5 124.2 -3.9 5.4 29.9 15 16 A I E > -DE 18 64B 1 3,-2.8 3,-2.2 -2,-0.4 49,-0.1 -0.983 68.3 -6.0-146.1 137.8 -4.5 9.1 30.3 16 17 A G T 3 S- 0 0 55 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.667 130.5 -56.4 51.8 22.5 -7.8 11.0 29.9 17 18 A G T 3 S+ 0 0 73 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.473 115.5 114.8 92.4 2.3 -9.4 7.7 28.7 18 19 A Q E < -D 15 0B 99 -3,-2.2 -3,-2.8 0, 0.0 2,-0.4 -0.907 63.1-131.8-117.7 133.0 -6.8 7.2 25.9 19 20 A L E +D 14 0B 119 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.744 37.1 164.1 -81.0 129.6 -4.1 4.6 25.4 20 21 A K E -D 13 0B 33 -7,-1.9 -7,-3.8 -2,-0.4 2,-0.4 -0.862 36.4-115.6-139.7 162.0 -0.7 6.0 24.5 21 22 A E E +D 12 0B 121 -2,-0.3 62,-0.4 -9,-0.3 2,-0.3 -0.837 37.5 177.7 -98.3 140.4 3.0 4.8 24.5 22 23 A A E -D 11 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.998 28.0-116.4-148.7 158.0 5.4 6.5 26.8 23 24 A L E -Df 10 84B 14 60,-2.7 62,-2.8 -2,-0.3 2,-0.7 -0.764 21.4-132.7 -94.2 122.6 9.1 6.3 27.9 24 25 A L E - f 0 85B 1 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.715 35.1-173.9 -72.9 115.8 10.1 5.4 31.4 25 26 A D > + 0 0 2 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.872 28.2 179.1-127.0 95.3 12.6 8.1 32.1 26 27 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.683 85.5 63.4 -65.3 -16.0 14.7 8.1 35.3 27 28 A G T 3 S+ 0 0 1 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.363 87.7 87.5 -90.2 5.8 16.5 11.3 34.0 28 29 A A < - 0 0 0 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.922 57.4-163.2-107.1 130.3 13.3 13.3 34.0 29 30 A D S S+ 0 0 50 372,-2.2 59,-1.2 -2,-0.5 2,-0.2 0.875 78.8 32.1 -66.3 -40.3 12.0 15.2 37.1 30 31 A D S S- 0 0 46 371,-0.2 2,-0.5 57,-0.2 57,-0.1 -0.658 81.4-109.0-120.5 167.1 8.5 15.5 35.6 31 32 A T - 0 0 0 43,-0.4 45,-2.4 -2,-0.2 2,-0.5 -0.851 33.1-172.1-100.4 123.1 6.0 13.7 33.3 32 33 A V E -gH 76 84B 0 52,-1.9 52,-3.0 -2,-0.5 2,-0.4 -0.981 1.1-169.3-125.9 130.7 5.5 15.4 30.0 33 34 A I E -g 77 0B 0 43,-3.4 45,-2.4 -2,-0.5 47,-0.2 -0.890 28.9-103.2-115.7 143.2 2.8 14.3 27.5 34 35 A E - 0 0 42 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.156 61.8 -66.4 -54.0 152.3 2.3 15.3 23.9 35 36 A E S S+ 0 0 115 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.269 75.0 147.3 -49.7 126.1 -0.4 17.9 23.0 36 37 A M - 0 0 25 -3,-0.1 2,-1.1 2,-0.1 -3,-0.0 -0.926 56.8 -95.3-153.9 166.3 -3.8 16.4 23.7 37 38 A S + 0 0 125 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.720 52.6 170.7 -92.3 93.8 -7.2 17.5 24.9 38 39 A L - 0 0 15 -2,-1.1 2,-0.1 2,-0.1 -2,-0.1 -0.888 28.1-131.3-109.4 129.5 -7.1 16.8 28.6 39 40 A P + 0 0 99 0, 0.0 2,-0.2 0, 0.0 -23,-0.1 -0.476 61.0 73.4 -73.1 155.1 -9.8 17.9 31.0 40 41 A G S S- 0 0 52 -2,-0.1 2,-0.2 2,-0.0 -2,-0.1 -0.379 83.9 -67.9 123.5 157.6 -8.8 19.7 34.2 41 42 A R + 0 0 129 -2,-0.2 19,-0.6 19,-0.1 2,-0.3 -0.535 55.3 176.6 -70.3 140.1 -7.5 23.1 35.3 42 43 A W E -I 59 0B 117 -2,-0.2 17,-0.2 17,-0.2 15,-0.1 -0.880 19.2-152.3-139.0 171.6 -4.0 23.9 34.3 43 44 A K E -I 58 0B 94 15,-1.4 15,-3.3 -2,-0.3 2,-0.1 -0.987 33.0 -96.0-141.5 153.1 -1.4 26.7 34.5 44 45 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.378 46.2 169.9 -69.6 144.4 1.5 27.7 32.2 45 46 A K E -I 56 0B 91 11,-2.1 11,-3.3 -2,-0.1 2,-0.5 -0.984 30.7-131.3-150.5 150.0 4.9 26.5 33.1 46 47 A M E -I 55 0B 97 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.889 26.3-175.4 -97.2 132.7 8.4 26.4 31.5 47 48 A I E -I 54 0B 3 7,-2.5 7,-2.3 -2,-0.5 2,-0.3 -0.947 12.3-139.3-125.0 151.1 10.2 23.0 31.7 48 49 A G E +I 53 0B 5 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.796 28.3 145.8-119.9 159.8 13.7 22.4 30.6 49 50 A G E > -I 52 0B 4 3,-2.6 3,-1.3 -2,-0.3 2,-0.3 -0.685 63.1 -42.6-148.9-157.7 15.8 19.8 28.8 50 51 A I T 3 S+ 0 0 20 1,-0.2 101,-0.3 -2,-0.2 99,-0.3 -0.644 129.8 33.8 -74.9 137.6 18.8 19.6 26.4 51 52 A G T 3 S- 0 0 35 -2,-0.3 2,-0.3 128,-0.3 -1,-0.2 0.454 125.0 -84.4 96.2 -10.1 18.2 22.4 23.9 52 53 A G E < -I 49 0B 28 -3,-1.3 -3,-2.6 100,-0.1 99,-0.8 -0.728 65.8 -33.6 116.8-158.5 16.5 24.7 26.4 53 54 A F E -I 48 0B 119 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.818 40.3-158.2-111.7 152.0 13.0 25.1 27.8 54 55 A I E -I 47 0B 27 -7,-2.3 -7,-2.5 -2,-0.3 2,-0.5 -0.895 25.9-112.2-121.7 154.7 9.5 24.7 26.3 55 56 A K E +I 46 0B 148 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.751 44.3 172.5 -82.6 121.9 6.2 26.2 27.4 56 57 A V E -I 45 0B 4 -11,-3.3 -11,-2.1 -2,-0.5 2,-0.6 -0.806 36.0-113.2-122.7 167.4 3.8 23.5 28.8 57 58 A R E -IJ 44 77B 52 20,-3.0 20,-2.1 -2,-0.3 2,-0.7 -0.880 30.1-147.0 -95.3 124.2 0.4 23.3 30.5 58 59 A Q E -IJ 43 76B 26 -15,-3.3 -15,-1.4 -2,-0.6 2,-0.5 -0.833 15.6-174.1 -97.0 118.0 0.7 22.0 34.1 59 60 A Y E -IJ 42 75B 6 16,-2.8 16,-2.3 -2,-0.7 3,-0.4 -0.910 11.1-151.0-105.9 126.2 -2.2 19.9 35.3 60 61 A D E S+ 0 0 49 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.661 70.6 15.7 -96.3 159.4 -2.3 18.8 38.9 61 62 A Q E S+ 0 0 166 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.853 78.1 166.8 49.6 49.0 -3.9 15.6 40.4 62 63 A I E - J 0 73B 18 11,-2.5 11,-2.2 -3,-0.4 2,-0.5 -0.765 33.9-131.4 -88.8 131.7 -4.3 13.8 37.0 63 64 A I E + J 0 72B 111 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.787 34.8 172.0 -88.8 128.6 -5.1 10.1 37.1 64 65 A I E -EJ 15 71B 1 7,-2.5 7,-1.7 -2,-0.5 2,-0.5 -0.997 27.4-142.4-140.4 137.4 -2.8 8.1 34.9 65 66 A E E -EJ 14 70B 71 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.5 -0.914 17.0-170.7-105.1 128.4 -2.3 4.4 34.4 66 67 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.0 -2,-0.5 -53,-0.2 -0.962 71.6 -30.9-122.1 107.7 1.3 3.3 33.7 67 68 A A T 3 S- 0 0 42 -55,-2.2 -54,-0.1 -2,-0.5 -1,-0.1 0.860 127.8 -45.3 49.5 39.4 1.8 -0.3 32.7 68 69 A G T 3 S+ 0 0 61 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.486 117.3 115.0 85.8 5.2 -1.2 -1.3 34.7 69 70 A H E < - J 0 66B 75 -3,-2.0 -3,-3.1 2,-0.0 -1,-0.2 -0.898 59.3-139.7-108.0 129.2 -0.3 0.8 37.7 70 71 A K E + J 0 65B 125 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.596 27.6 169.0 -82.9 150.6 -2.5 3.7 38.7 71 72 A A E - J 0 64B 4 -7,-1.7 -7,-2.5 -2,-0.2 2,-0.4 -0.966 21.4-151.8-153.6 150.7 -0.8 6.9 39.9 72 73 A I E + J 0 63B 76 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.997 43.5 100.0-128.5 131.4 -2.1 10.4 40.5 73 74 A G E - 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