==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-OCT-06 2NMY . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.TIE,A.Y.KOVALEVSKY,P.BOROSS,Y.F.WANG,A.K.GHOSH,J.TOZSER, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10381.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.2 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 . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 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 . 2 2 3 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 90 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.1 -0.2 40.0 18.7 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.984 360.0-160.5-112.1 121.4 -0.1 37.5 21.6 3 3 A I E -A 197 0A 37 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.909 3.8-151.1-107.4 120.6 0.8 34.0 20.5 4 4 A T - 0 0 71 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.347 13.1-133.4 -81.6 168.6 0.0 31.0 22.8 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.091 72.9 108.8-118.5 17.8 2.2 27.8 22.8 6 6 A W S S+ 0 0 194 185,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.829 93.7 21.2 -61.4 -33.2 -0.5 25.0 22.7 7 7 A K S S- 0 0 164 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.795 111.3 -67.8-124.9 168.8 0.7 24.4 19.0 8 8 A R - 0 0 136 -2,-0.2 2,-1.9 1,-0.1 119,-0.1 -0.386 50.5-120.3 -55.7 130.8 3.9 25.3 17.0 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.501 48.1 169.8 -80.8 80.8 4.2 29.1 16.6 10 10 A L E +D 23 0B 76 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.736 6.3 173.8 -93.4 137.2 4.2 29.2 12.8 11 11 A V E -D 22 0B 22 11,-2.4 11,-2.4 -2,-0.3 2,-0.4 -0.915 34.1-100.7-136.7 162.3 3.9 32.4 10.7 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.731 39.0-174.6 -84.0 134.1 4.1 33.6 7.1 13 13 A I E -DE 20 66B 0 7,-2.8 7,-2.1 -2,-0.4 2,-0.4 -0.871 19.2-144.1-121.5 158.0 7.4 35.2 5.9 14 14 A K E +DE 19 65B 109 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.993 30.8 159.0-121.8 123.1 8.5 36.9 2.6 15 15 A I E > -DE 18 64B 1 3,-2.2 3,-2.3 -2,-0.4 49,-0.1 -0.994 65.4 -4.5-146.1 130.7 12.2 36.4 1.6 16 16 A G T 3 S- 0 0 47 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.796 128.9 -56.3 60.3 28.1 13.8 36.7 -1.8 17 17 A G T 3 S+ 0 0 68 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.419 116.7 113.8 79.9 -1.1 10.4 37.4 -3.5 18 18 A Q E < -D 15 0B 85 -3,-2.3 -3,-2.2 2,-0.0 2,-0.4 -0.847 62.5-135.5-108.7 139.5 9.0 34.1 -2.1 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.810 36.1 164.7 -90.2 132.4 6.3 33.4 0.5 20 20 A K E -D 13 0B 35 -7,-2.1 -7,-2.8 -2,-0.4 2,-0.4 -0.919 36.5-117.6-138.7 163.3 7.2 30.6 3.1 21 21 A E E +D 12 0B 124 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.877 37.8 177.1 -99.7 138.3 6.1 29.3 6.5 22 22 A A E -D 11 0B 1 -11,-2.4 -11,-2.4 -2,-0.4 2,-0.4 -0.984 28.5-115.5-145.3 155.6 8.6 29.5 9.4 23 23 A L E -Df 10 84B 21 60,-2.3 62,-2.9 -2,-0.3 2,-0.7 -0.759 21.9-131.2 -92.0 126.7 8.9 28.8 13.2 24 24 A L E - f 0 85B 2 -15,-2.6 2,-0.5 -2,-0.4 62,-0.1 -0.708 37.0-173.0 -77.4 111.4 9.3 31.6 15.8 25 25 A D > + 0 0 2 60,-2.6 3,-1.6 -2,-0.7 62,-0.3 -0.822 29.2 176.4-125.5 92.8 12.2 30.1 17.8 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.714 85.3 61.2 -66.6 -21.9 13.6 31.7 21.0 27 27 A G T 3 S+ 0 0 3 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.372 88.8 86.2 -84.2 1.5 16.1 28.7 21.4 28 28 A A < - 0 0 0 -3,-1.6 59,-2.8 57,-0.2 60,-0.2 -0.907 57.3-162.9-107.3 129.4 17.9 29.4 18.1 29 29 A D S S+ 0 0 38 172,-2.2 59,-1.1 -2,-0.5 2,-0.2 0.860 77.8 39.9 -65.7 -36.8 20.9 31.9 17.9 30 30 A D S S- 0 0 43 171,-0.2 2,-0.5 57,-0.2 57,-0.1 -0.722 79.6-115.6-121.6 160.0 20.5 32.1 14.0 31 31 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.873 35.6-173.5 -97.0 123.4 17.9 32.2 11.2 32 32 A V E -gH 76 84B 0 52,-1.6 52,-2.6 -2,-0.5 2,-0.3 -0.992 4.1-174.6-131.1 124.4 18.0 29.1 8.9 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.0 -2,-0.4 47,-0.2 -0.907 29.9-104.4-122.3 145.3 16.0 28.5 5.7 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.120 68.4 -53.3 -59.2 162.6 15.7 25.5 3.3 35 35 A E S S+ 0 0 116 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.093 79.3 132.4 -51.7 129.0 17.6 25.6 -0.0 36 36 A M - 0 0 17 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.948 54.8 -95.9-162.5 162.3 16.9 28.7 -2.2 37 37 A S + 0 0 102 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.737 37.3 179.5 -84.8 137.7 18.8 31.3 -4.2 38 38 A L - 0 0 11 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.963 28.5-107.6-129.3 153.5 19.7 34.7 -2.6 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.395 72.3 23.4 -78.1 156.5 21.6 37.7 -4.2 40 40 A G S S- 0 0 68 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.222 95.3 -29.6 90.7-168.4 25.2 38.9 -3.3 41 41 A R - 0 0 231 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.410 53.3-173.8 -83.8 159.3 28.2 37.2 -1.7 42 42 A W - 0 0 136 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.952 11.0-155.1-140.9 165.8 28.3 34.3 0.7 43 43 A K E -I 58 0B 112 15,-1.4 15,-2.8 -2,-0.3 2,-0.1 -0.989 30.5 -99.7-140.4 152.7 30.7 32.3 2.9 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.372 40.3 176.0 -73.3 151.7 30.6 28.7 4.3 45 45 A K E -I 56 0B 77 11,-2.0 11,-2.7 -2,-0.1 2,-0.4 -0.992 25.1-139.8-149.7 146.6 29.6 28.0 8.0 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.968 24.8-174.3-107.1 129.7 29.0 25.0 10.3 47 47 A I E -I 54 0B 6 7,-2.3 7,-2.2 -2,-0.4 2,-0.3 -0.948 7.1-149.1-126.0 146.9 26.1 25.2 12.7 48 48 A G E +I 53 0B 6 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.725 26.6 139.0-116.7 159.9 25.0 22.8 15.5 49 49 A G E > -I 52 0B 6 3,-1.8 3,-1.4 -2,-0.3 2,-0.2 -0.836 66.0 -31.6-165.6-153.5 21.9 21.6 17.3 50 50 A I T 3 S+ 0 0 21 1,-0.2 101,-1.9 -2,-0.2 102,-0.6 -0.589 130.2 32.0 -77.5 146.1 20.6 18.3 18.6 51 51 A G T 3 S- 0 0 34 -2,-0.2 2,-0.3 100,-0.2 -1,-0.2 0.134 120.9 -87.7 99.2 -26.7 21.8 15.7 16.4 52 52 A G E < -I 49 0B 30 -3,-1.4 -3,-1.8 100,-0.1 2,-0.3 -0.903 65.9 -27.9 119.0-151.6 25.2 17.3 15.5 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.764 38.2-165.1-113.3 149.2 26.3 19.9 12.8 54 54 A I E -I 47 0B 22 -7,-2.2 -7,-2.3 -2,-0.3 2,-0.4 -0.950 25.0-120.5-124.9 152.0 25.2 20.8 9.2 55 55 A K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.791 39.3 173.1 -90.4 130.3 27.1 22.9 6.6 56 56 A V E -I 45 0B 4 -11,-2.7 -11,-2.0 -2,-0.4 2,-0.5 -0.858 34.1-113.4-131.1 166.6 25.3 26.1 5.4 57 57 A R E -IJ 44 77B 53 20,-2.5 20,-2.3 -2,-0.3 2,-0.6 -0.924 29.5-142.5-101.1 128.0 25.8 29.3 3.2 58 58 A Q E -IJ 43 76B 26 -15,-2.8 -15,-1.4 -2,-0.5 2,-0.4 -0.852 17.7-175.5 -97.0 116.0 25.9 32.6 5.1 59 59 A Y E - J 0 75B 11 16,-2.5 16,-2.5 -2,-0.6 3,-0.3 -0.951 11.1-153.2-107.4 127.0 24.3 35.7 3.4 60 60 A D E + 0 0 79 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.617 67.1 22.0 -99.2 160.1 24.6 39.1 5.1 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.905 76.5 161.3 56.2 50.5 22.2 42.2 4.9 62 62 A I E - J 0 73B 16 11,-2.6 11,-1.8 -3,-0.3 2,-0.4 -0.864 32.3-137.9-101.7 129.8 19.1 40.3 3.7 63 63 A I E + J 0 72B 106 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.681 26.3 177.1 -88.6 141.0 15.7 41.9 4.1 64 64 A I E -EJ 15 71B 2 7,-2.7 7,-2.3 -2,-0.4 2,-0.5 -0.988 26.0-140.9-140.7 146.2 12.8 39.8 5.3 65 65 A E E -EJ 14 70B 72 -51,-2.3 -51,-2.2 -2,-0.3 2,-0.5 -0.968 19.7-170.1-107.5 125.1 9.1 40.4 6.2 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-1.9 -2,-0.5 -53,-0.2 -0.961 71.4 -31.1-121.7 110.3 7.9 38.4 9.3 67 67 A A T 3 S- 0 0 41 -55,-2.3 -1,-0.1 -2,-0.5 -54,-0.1 0.851 128.8 -44.7 46.2 38.4 4.1 38.4 9.9 68 68 A G T 3 S+ 0 0 61 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.407 116.3 113.7 93.3 -2.4 3.9 41.8 8.4 69 69 A H E < - J 0 66B 72 -3,-1.9 -3,-2.8 2,-0.0 2,-0.2 -0.921 60.2-133.6-109.7 124.2 7.0 43.4 10.2 70 70 A K E + J 0 65B 136 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.556 32.1 163.3 -79.6 136.6 10.2 44.3 8.2 71 71 A A E - 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