==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-MAY-11 3S54 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.TIE,Y.-F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9777.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.6 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 . 71 35.9 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 . 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 3 2 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 82 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 149.8 -0.2 38.7 18.1 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.980 360.0-161.0-108.7 124.5 -0.2 36.5 21.2 3 3 A I E -A 197 0A 31 194,-3.5 194,-2.5 -2,-0.5 2,-0.1 -0.928 3.9-151.8-113.4 117.0 0.7 33.0 20.2 4 4 A T - 0 0 73 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.346 14.1-134.7 -77.0 167.6 -0.1 30.1 22.5 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.136 71.5 111.4-118.5 22.4 2.2 27.1 22.3 6 6 A W S S+ 0 0 194 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.830 93.3 19.2 -63.2 -31.4 -0.3 24.3 22.3 7 7 A K S S- 0 0 169 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.843 111.9 -65.7-128.9 171.6 0.8 23.7 18.7 8 8 A R - 0 0 108 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.388 49.9-120.1 -57.1 133.2 3.9 24.6 16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.531 47.6 170.3 -78.2 78.4 4.2 28.5 16.3 10 10 A L E +D 23 0B 94 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.794 5.3 174.0 -93.8 133.2 4.1 28.5 12.6 11 11 A V E -D 22 0B 20 11,-2.9 11,-2.7 -2,-0.4 2,-0.4 -0.886 34.1-100.5-133.5 165.6 3.8 31.7 10.6 12 12 A T E -D 21 0B 60 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.712 39.9-177.7 -85.4 132.3 3.9 32.9 7.0 13 13 A I E -DE 20 66B 0 7,-2.8 7,-2.1 -2,-0.4 2,-0.4 -0.879 19.7-145.0-124.9 157.6 7.1 34.6 5.9 14 14 A K E +DE 19 65B 82 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.994 29.2 159.1-125.4 123.4 8.2 36.2 2.6 15 15 A I E > -DE 18 64B 1 3,-2.2 3,-2.5 -2,-0.4 49,-0.1 -0.986 65.9 -1.4-143.1 135.6 11.8 35.8 1.6 16 16 A G T 3 S- 0 0 48 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.750 129.7 -57.8 57.9 25.0 13.4 36.2 -1.8 17 17 A G T 3 S+ 0 0 51 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.531 116.0 114.8 86.2 1.9 10.1 36.9 -3.3 18 18 A Q E < -D 15 0B 89 -3,-2.5 -3,-2.2 2,-0.0 2,-0.4 -0.885 61.8-135.5-113.4 137.3 8.7 33.6 -2.1 19 19 A L E +D 14 0B 115 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.817 37.2 160.1 -87.4 133.4 6.0 32.9 0.5 20 20 A K E -D 13 0B 38 -7,-2.1 -7,-2.8 -2,-0.4 2,-0.4 -0.893 38.2-115.5-143.6 164.6 6.9 30.1 3.0 21 21 A E E -D 12 0B 105 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.883 35.6-179.4-108.0 144.9 5.9 28.8 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.9 -2,-0.4 2,-0.4 -0.982 27.3-117.9-146.4 153.5 8.4 29.0 9.2 23 23 A L E -Df 10 84B 6 60,-2.7 62,-2.9 -2,-0.3 2,-0.7 -0.780 23.8-131.5 -91.4 126.9 8.6 28.1 12.9 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.749 34.8-173.7 -79.7 112.2 9.2 30.9 15.5 25 25 A D > + 0 0 14 60,-2.7 3,-1.7 -2,-0.7 62,-0.3 -0.856 28.7 180.0-124.9 99.6 12.0 29.4 17.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.693 87.1 62.4 -69.2 -17.0 13.4 31.0 20.6 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.443 88.3 85.3 -85.7 -0.2 15.9 28.1 20.9 28 28 A A < - 0 0 18 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.901 58.1-164.5-105.1 124.4 17.6 29.0 17.6 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.886 77.6 34.6 -67.2 -39.3 20.3 31.6 17.6 30 30 A D S S- 0 0 60 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.703 83.2-111.7-116.7 160.5 20.1 32.0 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.4 -0.847 34.2-173.5 -89.5 129.9 17.5 31.9 11.1 32 32 A I E -gH 76 84B 9 52,-1.9 52,-2.9 -2,-0.4 2,-0.3 -0.998 3.8-170.7-135.8 128.2 17.8 28.9 8.7 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.2 -0.848 31.4-100.8-114.7 146.2 15.7 28.3 5.6 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.254 69.4 -56.8 -59.5 157.0 15.5 25.2 3.4 35 35 A E S S+ 0 0 110 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.069 79.2 134.3 -48.2 124.8 17.5 25.3 0.2 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.946 54.8 -97.5-156.8 162.9 16.7 28.2 -2.1 37 37 A S - 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.727 37.1-178.8 -86.9 143.8 18.6 30.8 -4.1 38 38 A L - 0 0 9 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.965 28.4-107.0-132.4 150.7 19.3 34.2 -2.6 39 39 A P S S+ 0 0 103 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.386 71.9 22.7 -77.3 157.6 21.1 37.1 -4.2 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.262 94.8 -22.5 89.9-168.6 24.5 38.3 -3.2 41 41 A R - 0 0 149 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.339 53.9-179.4 -75.8 157.6 27.6 37.0 -1.5 42 42 A W - 0 0 121 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.964 12.7-156.7-147.1 162.7 27.7 34.0 0.9 43 43 A K E -I 58 0B 80 15,-1.6 15,-3.1 -2,-0.3 2,-0.1 -0.982 30.9 -99.4-138.8 154.9 30.1 32.1 3.0 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.420 41.2 173.3 -75.4 149.2 30.0 28.6 4.4 45 45 A K E -I 56 0B 74 11,-2.1 11,-3.0 -2,-0.1 2,-0.4 -0.982 25.6-137.4-147.4 150.9 29.1 27.8 7.9 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.942 20.3-169.6-108.4 134.7 28.4 24.8 10.1 47 47 A V E -I 54 0B 20 7,-2.6 7,-2.4 -2,-0.4 2,-0.3 -0.987 6.0-156.7-127.7 138.2 25.5 24.8 12.4 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.852 24.7 136.3-121.2 147.9 24.8 22.3 15.1 49 49 A G E > -I 52 0B 23 3,-2.2 3,-1.8 -2,-0.3 2,-0.2 -0.718 64.3 -21.6-155.2-157.8 21.8 21.0 17.0 50 50 A I T 3 S+ 0 0 24 1,-0.2 101,-2.0 -2,-0.2 102,-0.5 -0.462 131.8 23.3 -63.7 134.4 20.3 17.8 18.2 51 51 A G T 3 S- 0 0 32 128,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.313 123.4 -83.8 92.4 -10.8 21.7 15.0 16.0 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-2.2 100,-0.1 2,-0.3 -0.838 66.0 -28.2 120.2-158.7 24.9 16.9 15.0 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.765 36.1-162.9-110.6 151.4 25.9 19.6 12.4 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.6 -2,-0.3 2,-0.4 -0.931 23.8-121.9-123.5 149.8 24.8 20.6 8.9 55 55 A K E +I 46 0B 144 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.799 39.2 172.4 -89.3 133.1 26.7 22.7 6.4 56 56 A V E -I 45 0B 5 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.823 34.6-112.5-133.3 168.5 24.9 25.9 5.3 57 57 A R E -IJ 44 77B 47 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.934 28.4-144.4-101.5 129.2 25.4 29.0 3.2 58 58 A Q E -IJ 43 76B 29 -15,-3.1 -15,-1.6 -2,-0.5 2,-0.5 -0.885 17.3-175.7 -97.4 114.6 25.4 32.3 5.2 59 59 A Y E - J 0 75B 8 16,-2.7 16,-2.7 -2,-0.6 3,-0.3 -0.944 11.8-151.7-107.3 131.9 23.8 35.3 3.5 60 60 A D E + 0 0 50 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.616 67.0 21.7-100.3 160.2 24.0 38.6 5.2 61 61 A Q E S+ 0 0 166 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.909 77.3 158.3 58.2 47.8 21.6 41.6 5.0 62 62 A I E - J 0 73B 18 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.861 35.1-135.4-103.3 134.3 18.6 39.7 3.8 63 63 A I E + J 0 72B 97 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.720 23.9 180.0 -89.9 135.4 15.1 41.1 4.2 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-1.8 -2,-0.4 2,-0.6 -0.998 22.7-143.5-132.1 131.7 12.3 38.9 5.5 65 65 A E E -EJ 14 70B 85 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.882 21.3-165.9 -89.7 121.7 8.7 39.8 6.1 66 66 A I E > -EJ 13 69B 0 3,-3.1 3,-1.7 -2,-0.6 -53,-0.2 -0.963 69.7 -31.4-119.3 107.8 7.6 37.8 9.2 67 67 A A T 3 S- 0 0 38 -55,-2.6 -1,-0.1 -2,-0.6 -54,-0.1 0.846 128.7 -44.5 46.2 42.8 3.8 37.6 9.8 68 68 A G T 3 S+ 0 0 56 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.504 118.4 111.3 85.1 6.8 3.6 41.1 8.2 69 69 A H E < - J 0 66B 70 -3,-1.7 -3,-3.1 2,-0.0 2,-0.3 -0.959 62.6-133.5-115.9 125.6 6.6 42.6 10.1 70 70 A K E + J 0 65B 135 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.538 29.1 169.4 -81.3 141.0 9.8 43.4 8.2 71 71 A A E - 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