==== 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 3S56 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.TIE,Y.-F.WANG,I.T.WEBER . 200 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10068.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.0 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 . 73 36.5 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 . 23 11.5 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 1 3 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 87 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 145.5 -6.5 -14.2 39.6 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.980 360.0-163.4-110.9 108.9 -4.7 -13.7 36.2 3 3 A I E -A 197 0A 40 194,-3.3 194,-2.3 -2,-0.5 2,-0.1 -0.870 7.6-152.6-108.6 123.1 -5.9 -10.2 35.2 4 4 A T - 0 0 75 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.244 18.4-128.7 -84.5 172.2 -5.5 -9.0 31.5 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.053 71.1 115.6-121.4 26.7 -5.2 -5.2 30.9 6 6 A W S S+ 0 0 183 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.768 91.7 23.4 -70.3 -21.3 -7.8 -4.5 28.3 7 7 A K S S- 0 0 166 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.878 111.3 -70.3-130.6 174.2 -9.4 -2.4 31.0 8 8 A R - 0 0 98 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.430 47.5-123.9 -63.5 133.6 -8.1 -0.7 34.2 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.539 47.5 166.8 -78.7 75.7 -7.2 -3.4 36.8 10 10 A L E -D 23 0B 78 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.661 10.1-178.9 -90.6 147.8 -9.5 -2.0 39.6 11 11 A V E -D 22 0B 20 11,-2.5 11,-2.7 -2,-0.3 2,-0.3 -0.932 31.8 -98.7-136.5 166.9 -10.2 -4.1 42.6 12 12 A T E -D 21 0B 75 -2,-0.3 55,-2.7 9,-0.2 2,-0.4 -0.588 38.8-171.5 -81.4 135.0 -12.3 -3.7 45.8 13 13 A I E -DE 20 66B 2 7,-2.6 7,-3.5 -2,-0.3 2,-0.5 -0.985 11.2-155.9-125.6 157.7 -10.5 -2.6 48.9 14 14 A K E +DE 19 65B 119 51,-1.6 51,-2.3 -2,-0.4 2,-0.4 -0.989 14.9 171.7-130.8 120.8 -11.7 -2.4 52.5 15 15 A I E > S-D 18 0B 5 3,-2.2 3,-1.6 -2,-0.5 49,-0.1 -0.961 71.9 -26.5-129.3 115.4 -10.0 -0.1 54.9 16 16 A G T 3 S- 0 0 69 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.886 125.7 -40.7 52.3 60.6 -11.7 0.3 58.3 17 17 A G T 3 S+ 0 0 70 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.241 114.2 114.8 76.8 -16.3 -15.4 -0.5 57.5 18 18 A Q E < -D 15 0B 69 -3,-1.6 -3,-2.2 0, 0.0 2,-0.5 -0.794 54.1-154.4-100.0 121.7 -15.2 1.5 54.3 19 19 A L E +D 14 0B 117 -2,-0.6 2,-0.2 -5,-0.2 -5,-0.2 -0.761 31.3 153.1 -88.8 126.1 -15.5 -0.4 51.0 20 20 A K E -D 13 0B 50 -7,-3.5 -7,-2.6 -2,-0.5 2,-0.3 -0.806 37.3-116.0-143.4 178.6 -13.7 1.4 48.1 21 21 A E E -D 12 0B 119 -9,-0.2 2,-0.3 -2,-0.2 62,-0.3 -0.960 28.2-178.8-123.1 153.6 -12.1 0.6 44.8 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.5 -2,-0.3 2,-0.5 -0.992 27.2-112.9-150.0 160.8 -8.5 1.1 43.7 23 23 A L E -Df 10 84B 5 60,-2.7 62,-2.9 -2,-0.3 2,-0.6 -0.763 24.7-129.7 -94.6 121.6 -6.2 0.6 40.7 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.625 37.0-170.4 -71.9 114.0 -3.5 -2.1 40.9 25 25 A D > + 0 0 2 60,-2.8 3,-1.9 -2,-0.6 62,-0.3 -0.816 27.2 177.5-127.2 94.9 -0.7 0.2 39.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.709 85.5 60.6 -67.0 -23.7 2.8 -1.3 38.9 27 27 A G T 3 S+ 0 0 3 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.232 89.7 88.0 -85.3 7.7 4.1 2.1 37.9 28 28 A A < - 0 0 0 -3,-1.9 59,-3.3 57,-0.2 60,-0.2 -0.939 55.9-164.0-116.4 131.3 3.5 3.5 41.5 29 29 A D S S+ 0 0 31 172,-1.6 59,-1.1 -2,-0.4 2,-0.2 0.881 78.7 42.2 -69.7 -35.6 6.1 3.3 44.3 30 30 A D S S- 0 0 39 171,-0.2 2,-0.5 57,-0.2 57,-0.1 -0.721 78.8-118.8-120.3 161.4 3.4 4.1 46.9 31 31 A T - 0 0 1 43,-0.4 45,-3.2 -2,-0.2 2,-0.4 -0.848 35.0-178.7 -97.0 125.9 -0.2 3.4 47.8 32 32 A I E +gH 76 84B 0 52,-1.8 52,-3.0 -2,-0.5 2,-0.3 -0.987 4.7 171.1-134.7 123.4 -2.4 6.6 47.7 33 33 A I E -g 77 0B 0 43,-2.5 45,-1.2 -2,-0.4 2,-0.8 -0.958 36.8-123.2-136.2 142.6 -6.1 6.7 48.6 34 34 A E + 0 0 104 -2,-0.3 2,-0.3 43,-0.2 43,-0.1 -0.809 53.0 157.7 -82.9 107.6 -8.5 9.6 49.1 35 35 A E - 0 0 18 -2,-0.8 3,-0.0 1,-0.2 -2,-0.0 -0.915 53.5-114.1-131.2 162.9 -9.7 8.9 52.6 36 36 A M S S- 0 0 122 -2,-0.3 -1,-0.2 1,-0.1 2,-0.1 0.986 81.8 -62.3 -50.5 -65.2 -11.3 10.9 55.5 37 37 A S - 0 0 59 -3,-0.1 -1,-0.1 20,-0.0 3,-0.1 -0.317 55.9-134.4 159.3 94.6 -8.4 10.5 57.9 38 38 A L - 0 0 9 1,-0.2 2,-0.2 -2,-0.1 24,-0.0 0.188 38.0 -80.6 -49.2 171.8 -7.3 7.1 59.1 39 39 A P S S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.619 85.9 25.0 -89.0 153.0 -6.6 6.4 62.7 40 40 A G S S- 0 0 59 -2,-0.2 2,-0.1 -3,-0.1 19,-0.0 -0.324 93.4 -34.4 103.0 178.3 -3.2 7.3 64.3 41 41 A R - 0 0 224 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.365 54.9-179.6 -70.5 150.8 -0.4 9.6 63.9 42 42 A W - 0 0 87 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.887 18.8-139.8-136.4 175.6 0.8 10.8 60.4 43 43 A K E -I 58 0B 107 15,-1.0 15,-3.0 -2,-0.3 2,-0.2 -0.989 27.2-112.9-132.5 149.8 3.5 13.1 58.9 44 44 A P E +I 57 0B 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.508 42.7 162.3 -75.6 153.3 3.0 15.4 56.0 45 45 A K E -I 56 0B 71 11,-2.4 11,-3.1 -2,-0.2 2,-0.4 -0.983 35.3-124.6-162.0 164.0 4.8 14.8 52.8 46 46 A M E -I 55 0B 130 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.933 27.0-177.9-112.4 124.0 4.9 15.6 49.1 47 47 A V E -I 54 0B 8 7,-2.1 7,-2.8 -2,-0.4 2,-0.2 -0.938 10.3-158.3-120.2 157.5 4.7 12.8 46.5 48 48 A G E +I 53 0B 6 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.669 24.5 149.1-130.7 178.6 4.8 13.2 42.8 49 49 A G E > -I 52 0B 6 3,-1.7 3,-1.5 152,-0.2 2,-0.2 -0.873 66.2 -15.6-178.2-155.5 4.0 11.8 39.4 50 50 A I T 3 S+ 0 0 20 -2,-0.3 101,-1.8 1,-0.2 102,-0.5 -0.429 129.8 23.7 -63.7 132.3 3.2 13.1 36.0 51 51 A G T 3 S- 0 0 32 128,-0.4 2,-0.4 100,-0.2 -1,-0.2 0.435 121.8 -74.3 97.5 -8.9 2.2 16.8 36.3 52 52 A G E < -I 49 0B 25 -3,-1.5 -3,-1.7 100,-0.1 2,-0.3 -0.909 69.4 -38.9 118.8-144.1 3.9 17.7 39.6 53 53 A F E -I 48 0B 133 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.871 33.7-155.4-133.0 151.2 3.3 16.9 43.3 54 54 A I E -I 47 0B 10 -7,-2.8 -7,-2.1 -2,-0.3 2,-0.5 -0.845 25.4-116.1-121.1 159.4 0.5 16.5 45.8 55 55 A K E +I 46 0B 112 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.853 40.8 174.5 -93.9 130.3 0.5 16.9 49.6 56 56 A V E -I 45 0B 5 -11,-3.1 -11,-2.4 -2,-0.5 2,-0.5 -0.839 32.8-125.3-129.7 165.8 -0.3 13.8 51.5 57 57 A R E -IJ 44 77B 114 20,-2.2 20,-2.7 -2,-0.3 2,-0.5 -0.976 29.6-139.6-106.8 125.2 -0.5 12.5 55.1 58 58 A Q E -IJ 43 76B 26 -15,-3.0 -15,-1.0 -2,-0.5 2,-0.4 -0.834 20.1-175.4 -90.2 126.3 1.6 9.4 55.6 59 59 A Y E - J 0 75B 2 16,-2.3 16,-2.6 -2,-0.5 3,-0.4 -0.978 9.2-154.9-120.7 126.1 0.1 6.6 57.8 60 60 A D E + 0 0 90 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.495 69.8 24.4 -91.1 161.3 2.1 3.5 58.7 61 61 A Q E S+ 0 0 160 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.745 74.1 167.8 60.6 36.9 0.7 0.1 59.6 62 62 A I E - J 0 73B 13 11,-3.0 11,-2.0 -3,-0.4 2,-0.6 -0.624 30.1-139.7 -83.2 134.5 -2.6 0.5 57.9 63 63 A I E + J 0 72B 106 -2,-0.3 -47,-0.4 9,-0.2 2,-0.4 -0.792 33.0 164.7 -96.5 121.4 -4.6 -2.8 57.6 64 64 A I E - J 0 71B 0 7,-2.6 7,-2.0 -2,-0.6 2,-0.5 -0.995 32.6-140.0-141.8 132.3 -6.3 -3.0 54.1 65 65 A E E -EJ 14 70B 64 -51,-2.3 -51,-1.6 -2,-0.4 2,-0.5 -0.797 19.4-167.7 -85.5 131.3 -7.9 -5.9 52.2 66 66 A I E > S-EJ 13 69B 0 3,-3.6 3,-2.1 -2,-0.5 -53,-0.2 -0.974 72.7 -25.6-126.6 115.2 -7.1 -5.8 48.5 67 67 A A T 3 S- 0 0 36 -55,-2.7 -1,-0.2 -2,-0.5 -54,-0.1 0.896 129.7 -46.6 49.4 40.3 -9.2 -8.1 46.3 68 68 A G T 3 S+ 0 0 67 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.582 116.7 115.3 82.4 4.8 -9.7 -10.4 49.4 69 69 A H E < - J 0 66B 68 -3,-2.1 -3,-3.6 2,-0.0 2,-0.3 -0.941 63.1-127.5-114.9 136.8 -6.1 -10.4 50.4 70 70 A K E + J 0 65B 120 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.588 31.7 171.9 -79.4 131.8 -4.8 -8.9 53.7 71 71 A A E - 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