==== 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 3SA4 . 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) . 9651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 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 . 70 35.4 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 . 25 12.6 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 4 1 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 71 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.4 27.8 22.2 34.7 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.925 360.0-162.8-101.2 130.3 24.0 22.7 34.5 3 3 A I E -A 197 0A 31 194,-3.2 194,-2.6 -2,-0.5 2,-0.1 -0.967 2.6-155.0-121.6 121.5 23.1 25.8 32.6 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.395 15.1-131.8 -87.1 174.7 19.6 27.3 32.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.168 76.8 101.7-124.4 15.9 18.1 29.5 30.1 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.805 96.0 36.7 -67.5 -26.7 16.7 32.6 31.7 7 7 A K S S- 0 0 67 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.832 109.8 -83.8-115.7 160.5 19.9 34.2 30.3 8 8 A R - 0 0 137 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.404 44.1-118.5 -59.4 133.0 21.8 33.5 27.0 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.392 51.5 164.8 -77.9 69.7 24.1 30.5 27.5 10 10 A L E +D 23 0B 64 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.671 9.2 177.1 -86.1 137.1 27.3 32.4 26.8 11 11 A V E -D 22 0B 14 11,-2.7 11,-2.7 -2,-0.3 2,-0.5 -0.949 33.0-105.8-138.8 155.3 30.6 30.7 27.9 12 12 A T E -D 21 0B 84 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.726 37.6-171.2 -81.9 129.7 34.2 31.4 27.6 13 13 A I E -DE 20 66B 0 7,-2.9 7,-1.9 -2,-0.5 2,-0.5 -0.853 15.8-141.6-115.4 155.2 36.1 29.4 25.0 14 14 A R E +DE 19 65B 109 51,-2.0 51,-2.1 -2,-0.3 2,-0.4 -0.986 27.7 162.6-118.3 123.4 39.8 29.1 24.4 15 15 A I E > S-D 18 0B 2 3,-2.5 3,-1.4 -2,-0.5 49,-0.1 -0.969 72.6 -10.6-144.0 118.0 41.0 28.9 20.7 16 16 A G T 3 S- 0 0 64 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.878 127.2 -57.9 59.9 39.4 44.6 29.5 19.6 17 17 A G T 3 S+ 0 0 54 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.570 115.0 119.0 67.9 8.9 45.4 30.9 23.1 18 18 A Q E < -D 15 0B 114 -3,-1.4 -3,-2.5 2,-0.0 2,-0.4 -0.878 58.4-139.3-107.8 138.1 42.7 33.5 22.7 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.841 29.0 168.6 -95.3 136.0 39.7 33.7 25.0 20 20 A K E -D 13 0B 56 -7,-1.9 -7,-2.9 -2,-0.4 2,-0.5 -0.934 34.9-118.8-140.0 156.4 36.3 34.5 23.4 21 21 A E E +D 12 0B 118 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.886 37.8 178.4 -98.0 130.6 32.7 34.5 24.5 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.5 2,-0.5 -0.968 26.4-121.1-136.7 150.7 30.5 32.0 22.5 23 23 A L E -Df 10 84B 15 60,-2.7 62,-3.2 -2,-0.3 2,-0.8 -0.792 19.7-130.3 -93.8 126.1 26.8 31.0 22.6 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.675 35.9-175.0 -75.5 113.0 25.9 27.4 23.2 25 25 A D > + 0 0 18 60,-2.8 3,-1.8 -2,-0.8 62,-0.3 -0.823 24.8 179.3-126.7 92.6 23.4 27.0 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.724 84.7 62.9 -65.6 -21.1 21.5 23.7 20.0 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.465 89.0 86.1 -80.9 -4.2 19.7 25.0 16.9 28 28 A A < - 0 0 13 -3,-1.8 59,-2.9 57,-0.2 60,-0.2 -0.877 57.7-165.6-102.9 125.8 23.0 25.3 15.1 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.854 77.8 43.6 -68.6 -35.1 24.4 22.3 13.2 30 30 A D S S- 0 0 51 57,-0.2 2,-0.6 56,-0.1 57,-0.2 -0.708 82.5-116.4-115.7 159.5 27.8 24.0 12.9 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.864 38.0-175.2 -93.5 123.3 30.2 25.9 15.1 32 32 A V E -gH 76 84B 1 52,-1.4 52,-3.0 -2,-0.6 2,-0.3 -0.978 5.3-169.6-130.4 122.1 30.5 29.4 13.6 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.5 -2,-0.5 47,-0.2 -0.833 28.2-104.8-111.8 147.9 32.9 32.1 14.8 34 34 A E - 0 0 87 -2,-0.3 -1,-0.1 43,-0.2 48,-0.0 -0.162 68.3 -54.9 -59.4 163.0 33.1 35.8 13.9 35 35 A E S S+ 0 0 118 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.098 80.2 138.8 -48.5 127.3 36.0 36.9 11.6 36 36 A M - 0 0 22 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.962 52.8 -98.1-159.0 165.2 39.3 35.8 13.0 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.819 38.4 174.3 -91.1 131.1 42.6 34.4 11.8 38 38 A L - 0 0 22 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.981 30.2-111.6-129.8 148.3 43.2 30.6 12.2 39 39 A P + 0 0 108 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.413 68.2 24.6 -77.7 153.5 46.2 28.7 10.9 40 40 A G S S- 0 0 61 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.279 94.3 -26.6 102.5-178.4 46.2 26.1 8.1 41 41 A K - 0 0 96 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.395 55.3-174.0 -67.9 143.8 44.2 25.2 5.0 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.938 15.5-139.3-132.9 161.6 40.5 26.2 4.8 43 43 A K E -I 58 0B 44 15,-1.8 15,-3.1 -2,-0.3 2,-0.2 -0.970 25.5-114.5-117.2 136.6 37.8 25.4 2.3 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.516 45.3 170.9 -64.4 138.9 35.2 27.9 1.2 45 45 A K E -I 56 0B 78 11,-2.4 11,-3.1 -2,-0.2 2,-0.4 -0.954 26.5-138.4-145.7 156.6 31.7 26.9 2.3 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 19.6-175.6-120.6 137.2 28.2 28.3 2.4 47 47 A I E -I 54 0B 13 7,-1.9 7,-2.5 -2,-0.4 2,-0.4 -0.944 15.0-135.0-128.3 156.1 25.7 28.0 5.3 48 48 A G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.885 24.5 164.7-115.8 139.0 22.1 29.0 5.8 49 49 A G E > -I 52 0B 24 3,-2.9 3,-0.9 -2,-0.4 102,-0.1 -0.512 58.8 -65.5-129.1-159.8 20.4 30.7 8.8 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.848 132.1 41.3 -66.3 -33.3 17.2 32.4 9.5 51 51 A G T 3 S- 0 0 25 99,-2.0 2,-0.3 1,-0.3 -1,-0.2 0.382 121.7 -88.7 -97.5 3.7 18.0 35.3 7.1 52 52 A G E < -I 49 0B 26 -3,-0.9 -3,-2.9 98,-0.6 2,-0.3 -0.886 63.6 -29.4 123.1-157.6 19.6 33.4 4.2 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.714 45.0-173.9-106.9 149.0 23.0 32.2 3.2 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-1.9 -2,-0.3 2,-0.4 -0.921 27.1-112.6-132.5 161.0 26.5 33.4 4.0 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.810 39.7 174.3 -92.6 133.6 30.0 32.5 2.9 56 56 A V E -I 45 0B 6 -11,-3.1 -11,-2.4 -2,-0.4 2,-0.5 -0.852 32.6-117.5-131.5 169.5 32.3 31.1 5.5 57 57 A R E -IJ 44 77B 46 20,-2.4 20,-2.5 -2,-0.3 2,-0.6 -0.953 28.3-144.3-107.5 123.9 35.8 29.6 5.8 58 58 A Q E -IJ 43 76B 43 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.5 -0.835 16.6-175.4 -95.1 117.4 35.8 25.9 6.9 59 59 A Y E - J 0 75B 8 16,-2.9 16,-2.8 -2,-0.6 3,-0.3 -0.956 13.0-150.8-108.9 127.2 38.8 24.9 9.2 60 60 A D E + 0 0 91 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.642 66.8 13.7 -98.0 156.0 39.0 21.2 10.2 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.871 77.7 161.7 52.5 48.1 40.4 19.6 13.3 62 62 A I E - J 0 73B 19 11,-2.6 11,-2.3 -3,-0.3 2,-0.3 -0.863 35.4-130.3 -98.7 125.5 40.7 22.8 15.3 63 63 A P E + J 0 72B 81 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.598 30.0 173.3 -75.3 132.0 41.0 22.4 19.1 64 64 A I E - J 0 71B 3 7,-2.2 7,-2.4 -2,-0.3 2,-0.7 -0.994 23.8-147.9-134.8 135.0 38.6 24.5 21.3 65 65 A E E -EJ 14 70B 74 -51,-2.1 -51,-2.0 -2,-0.4 2,-0.7 -0.917 17.4-164.3-101.5 115.1 38.3 24.3 25.0 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.5 -2,-0.7 -53,-0.2 -0.892 70.9 -31.0-107.0 107.5 34.7 25.1 25.9 67 67 A C T 3 S- 0 0 57 -55,-1.9 -1,-0.2 -2,-0.7 -54,-0.1 0.866 128.9 -44.0 55.8 37.7 34.1 25.9 29.5 68 68 A G T 3 S+ 0 0 53 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.305 115.9 114.6 90.9 -7.7 37.0 23.6 30.4 69 69 A H E < - 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