==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-JUN-11 3SA3 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9503.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 2 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 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 66 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.5 27.8 22.2 34.4 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.965 360.0-163.6-103.4 128.7 24.0 22.6 34.2 3 3 A I E -A 197 0A 29 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.966 3.8-152.9-120.0 119.8 23.2 25.8 32.3 4 4 A T - 0 0 69 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.384 14.5-131.0 -83.8 175.0 19.7 27.4 32.6 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.189 74.8 104.4-123.4 15.7 18.3 29.5 29.8 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.700 94.9 35.0 -69.8 -18.1 17.0 32.7 31.3 7 7 A K S S- 0 0 67 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.891 111.6 -81.1-123.3 161.8 20.1 34.3 29.8 8 8 A R - 0 0 133 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.404 45.7-117.9 -58.6 134.3 21.9 33.4 26.5 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.443 52.1 165.4 -78.1 70.3 24.1 30.4 27.1 10 10 A L E +D 23 0B 58 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.735 8.6 176.3 -89.3 131.9 27.3 32.2 26.4 11 11 A V E -D 22 0B 13 11,-2.8 11,-2.8 -2,-0.4 2,-0.4 -0.931 33.4-104.9-134.1 157.2 30.5 30.5 27.4 12 12 A T E -D 21 0B 79 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.691 37.6-172.8 -83.1 132.5 34.2 31.2 27.0 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.4 -0.836 15.9-145.0-116.3 159.5 36.0 29.1 24.5 14 14 A R E +DE 19 65B 123 51,-2.0 51,-2.4 -2,-0.3 2,-0.3 -0.999 28.5 161.6-125.6 124.6 39.7 28.8 23.7 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.9 -2,-0.4 49,-0.1 -0.993 66.6 -1.8-147.4 137.2 40.7 28.3 20.1 16 16 A G T 3 S- 0 0 58 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.781 130.8 -59.4 51.1 28.4 44.0 28.8 18.2 17 17 A G T 3 S+ 0 0 60 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.425 115.6 114.1 80.8 2.2 45.2 30.0 21.6 18 18 A Q E < -D 15 0B 128 -3,-2.9 -3,-2.4 0, 0.0 2,-0.4 -0.840 62.0-131.1-110.9 140.3 42.6 32.8 21.8 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.750 34.3 164.5 -88.3 134.5 39.7 33.3 24.2 20 20 A K E -D 13 0B 48 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.5 -0.935 36.3-118.4-140.4 163.3 36.3 34.1 22.8 21 21 A E E +D 12 0B 115 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.924 37.5 178.1-106.2 129.5 32.7 34.1 23.9 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.8 -2,-0.5 2,-0.5 -0.933 27.8-117.5-136.8 154.4 30.4 31.7 22.0 23 23 A L E -Df 10 84B 14 60,-3.0 62,-3.2 -2,-0.3 2,-0.8 -0.791 20.3-132.2 -96.4 125.1 26.8 30.7 22.2 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.690 35.0-174.9 -75.7 109.6 25.9 27.1 22.9 25 25 A D > + 0 0 15 60,-2.8 3,-1.9 -2,-0.8 62,-0.3 -0.841 25.6 178.8-123.7 93.4 23.3 26.6 20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.719 85.5 62.9 -67.0 -19.4 21.4 23.3 20.0 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.350 88.3 86.8 -83.7 5.2 19.6 24.7 16.9 28 28 A A < - 0 0 16 -3,-1.9 59,-3.2 57,-0.2 60,-0.2 -0.933 59.4-162.8-111.2 124.7 22.8 24.8 15.0 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.2 57,-0.2 2,-0.3 0.862 78.6 31.8 -64.5 -39.0 24.1 21.8 13.1 30 30 A D S S- 0 0 66 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.780 82.7-109.9-124.1 164.3 27.5 23.2 12.9 31 31 A T + 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.810 36.7 179.1 -96.0 123.0 29.9 25.5 14.7 32 32 A V E -gH 76 84B 5 52,-1.4 52,-2.7 -2,-0.5 2,-0.3 -0.981 6.2-167.6-133.0 126.5 30.5 28.8 13.1 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.5 -2,-0.4 47,-0.2 -0.770 31.4 -95.5-108.3 151.1 32.7 31.6 14.5 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.182 69.9 -60.0 -57.5 158.0 33.0 35.2 13.4 35 35 A E S S+ 0 0 124 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.074 80.3 137.9 -52.6 131.2 35.8 36.1 11.0 36 36 A M - 0 0 28 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.948 54.5 -94.0-163.5 164.5 39.1 35.2 12.4 37 37 A N + 0 0 155 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.778 39.0 178.1 -90.4 134.7 42.4 33.6 11.3 38 38 A L - 0 0 15 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.992 29.1-113.1-130.7 145.3 42.8 29.8 11.9 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.380 71.8 33.7 -71.6 152.3 45.8 27.8 10.9 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.280 95.7 -38.7 102.2 177.1 45.7 25.1 8.2 41 41 A K - 0 0 93 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.411 54.4-173.1 -72.6 149.0 43.8 24.5 4.9 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 34,-0.0 -0.942 11.5-145.6-134.6 162.4 40.2 25.5 4.6 43 43 A K E -I 58 0B 117 15,-1.7 15,-3.2 -2,-0.3 2,-0.1 -0.985 26.9-105.3-127.1 146.2 37.6 25.0 2.0 44 44 A P E +I 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.423 47.1 164.6 -64.3 140.3 34.8 27.2 0.9 45 45 A K E -I 56 0B 24 11,-2.2 11,-3.1 -2,-0.1 2,-0.4 -0.945 28.3-136.0-148.1 161.0 31.3 26.1 2.1 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.978 19.2-176.7-123.6 142.5 27.9 27.7 2.4 47 47 A I E -I 54 0B 24 7,-2.0 7,-2.8 -2,-0.4 2,-0.3 -0.954 7.4-164.6-134.8 155.3 25.6 27.3 5.4 48 48 A G E +I 53 0B 39 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.876 23.2 138.5-140.7 167.1 22.1 28.6 5.9 49 49 A G E > -I 52 0B 32 3,-1.8 3,-1.8 -2,-0.3 2,-0.2 -0.759 69.3 -3.6-171.0-142.1 19.3 29.3 8.3 50 50 A I T 3 S+ 0 0 23 1,-0.3 101,-2.3 -2,-0.2 102,-0.5 -0.476 132.5 24.6 -66.8 135.3 16.8 32.1 8.7 51 51 A G T 3 S- 0 0 36 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.380 120.6 -96.4 87.7 -4.7 17.6 34.8 6.2 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-1.8 100,-0.1 99,-0.3 -0.707 65.0 -16.2 103.2-144.7 19.2 32.3 3.8 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.650 40.0-166.4-111.4 155.0 22.8 31.4 3.2 54 54 A I E -I 47 0B 19 -7,-2.8 -7,-2.0 -2,-0.2 2,-0.4 -0.933 27.1-115.1-127.4 158.7 26.3 32.7 3.9 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.796 41.0 174.2 -88.9 131.6 29.7 31.8 2.6 56 56 A V E -I 45 0B 6 -11,-3.1 -11,-2.2 -2,-0.4 2,-0.5 -0.850 33.5-116.9-132.3 168.8 32.1 30.4 5.2 57 57 A R E -IJ 44 77B 48 20,-2.4 20,-2.0 -2,-0.3 2,-0.7 -0.955 29.2-143.2-105.9 124.5 35.6 28.9 5.5 58 58 A Q E -IJ 43 76B 47 -15,-3.2 -15,-1.7 -2,-0.5 2,-0.5 -0.840 16.4-173.9 -96.9 117.4 35.5 25.2 6.7 59 59 A Y E - J 0 75B 7 16,-2.9 16,-2.9 -2,-0.7 3,-0.3 -0.941 13.9-150.2-106.5 126.2 38.4 24.2 8.9 60 60 A D E + 0 0 80 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.649 66.4 9.8 -97.7 151.0 38.5 20.5 9.8 61 61 A Q E S+ 0 0 164 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.877 78.8 163.9 57.1 46.9 39.9 18.9 12.9 62 62 A I E - J 0 73B 19 11,-2.7 11,-2.2 -3,-0.3 2,-0.2 -0.869 35.6-128.7 -99.2 122.9 40.4 22.1 14.9 63 63 A P E + J 0 72B 79 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.510 32.2 172.6 -69.6 133.1 40.8 21.8 18.7 64 64 A I E -EJ 15 71B 4 7,-2.6 7,-2.2 -2,-0.2 2,-0.6 -0.984 24.0-146.8-139.7 133.1 38.5 24.0 20.8 65 65 A E E -EJ 14 70B 75 -51,-2.4 -51,-2.0 -2,-0.3 2,-0.6 -0.930 17.0-165.1-101.2 121.7 38.1 24.0 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.0 -2,-0.6 -53,-0.2 -0.928 70.2 -29.4-115.0 110.6 34.5 24.8 25.5 67 67 A C T 3 S- 0 0 59 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.884 128.5 -46.9 49.0 41.4 33.9 25.8 29.1 68 68 A G T 3 S+ 0 0 56 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.462 115.9 114.9 85.2 2.8 36.9 23.5 30.0 69 69 A H E < - J 0 66B 64 -3,-2.0 -3,-3.1 2,-0.0 2,-0.3 -0.899 63.6-125.1-109.3 135.0 35.8 20.5 27.9 70 70 A K E + J 0 65B 81 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.580 32.2 168.3 -86.9 133.2 37.9 19.4 24.9 71 71 A A E - 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