==== 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 3SA6 . 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) . 9669.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 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 . 27 13.6 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 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 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 72 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.2 27.4 21.9 34.6 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.930 360.0-163.2 -97.6 132.1 23.6 22.3 34.4 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.7 -2,-0.5 2,-0.1 -0.981 3.0-154.2-123.1 122.4 22.7 25.5 32.5 4 4 A T - 0 0 66 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.390 15.7-130.1 -88.2 173.3 19.2 27.0 32.8 5 5 A L S S+ 0 0 2 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.148 77.5 101.5-123.6 19.3 17.7 29.2 30.0 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.790 95.7 36.1 -70.0 -25.4 16.4 32.4 31.7 7 7 A K S S- 0 0 67 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.828 109.4 -83.7-116.6 161.0 19.6 34.0 30.5 8 8 A R - 0 0 133 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.452 43.9-119.7 -58.4 132.2 21.5 33.4 27.2 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.441 50.4 165.9 -79.3 71.5 23.8 30.4 27.7 10 10 A L E +D 23 0B 67 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.721 9.4 179.7 -87.9 134.9 27.0 32.3 27.0 11 11 A V E -D 22 0B 12 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.923 31.2-107.7-132.8 156.1 30.2 30.6 27.9 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.732 37.3-171.6 -82.1 131.1 33.9 31.4 27.8 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.901 15.6-144.2-117.4 152.8 35.8 29.4 25.2 14 14 A R E +DE 19 65B 112 51,-2.1 51,-2.1 -2,-0.3 2,-0.3 -0.981 26.9 162.5-116.0 128.6 39.6 29.2 24.5 15 15 A I E > S-D 18 0B 1 3,-2.3 3,-2.1 -2,-0.5 49,-0.1 -0.980 71.2 -7.2-146.5 125.1 40.8 29.0 20.9 16 16 A G T 3 S- 0 0 64 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.840 129.0 -58.3 56.0 33.5 44.3 29.6 19.7 17 17 A G T 3 S+ 0 0 53 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.521 114.8 119.3 74.3 7.4 45.2 30.9 23.2 18 18 A Q E < -D 15 0B 116 -3,-2.1 -3,-2.3 2,-0.0 2,-0.5 -0.827 58.9-136.7-107.2 141.8 42.4 33.5 23.0 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.865 30.9 166.6 -97.9 127.6 39.4 33.8 25.3 20 20 A K E -D 13 0B 54 -7,-2.2 -7,-3.1 -2,-0.5 2,-0.4 -0.921 35.4-119.5-132.1 159.3 36.0 34.6 23.6 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.866 37.1 178.9 -95.4 132.3 32.4 34.5 24.7 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.968 26.6-121.6-136.4 152.9 30.2 32.1 22.7 23 23 A L E -Df 10 84B 11 60,-2.7 62,-3.0 -2,-0.3 2,-0.7 -0.816 20.9-129.7 -96.9 124.4 26.5 31.1 22.7 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.673 35.6-173.8 -72.4 114.3 25.6 27.4 23.2 25 25 A D > + 0 0 17 60,-2.7 3,-1.9 -2,-0.7 62,-0.3 -0.827 25.0 179.1-126.9 92.6 23.3 27.1 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.710 85.1 61.4 -70.2 -18.3 21.3 23.8 19.9 27 27 A G T 3 S+ 0 0 18 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.437 89.1 86.3 -83.2 -2.0 19.6 25.2 16.8 28 28 A A < - 0 0 13 -3,-1.9 59,-2.9 57,-0.2 60,-0.2 -0.897 58.5-164.3-102.3 125.3 22.9 25.6 15.0 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.850 77.9 41.5 -66.2 -37.0 24.3 22.6 13.1 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.692 83.3-114.7-115.6 162.4 27.7 24.3 12.9 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.4 -0.876 37.8-174.0 -97.6 123.1 30.0 26.3 15.1 32 32 A V E -gH 76 84B 2 52,-1.8 52,-2.8 -2,-0.5 2,-0.3 -0.987 4.6-170.3-130.6 121.2 30.3 29.8 13.7 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.4 -2,-0.4 47,-0.2 -0.838 28.0-105.7-112.8 147.4 32.7 32.4 15.0 34 34 A E - 0 0 91 -2,-0.3 -1,-0.1 43,-0.2 48,-0.0 -0.190 68.0 -54.2 -61.2 161.1 32.9 36.1 14.1 35 35 A E S S+ 0 0 118 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.078 80.2 138.6 -43.1 127.8 35.8 37.3 12.0 36 36 A M - 0 0 23 -3,-0.2 2,-0.5 2,-0.0 -3,-0.0 -0.947 52.9 -95.7-161.0 167.6 39.2 36.2 13.4 37 37 A N + 0 0 144 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.836 38.0 173.0 -95.8 130.1 42.5 34.7 12.2 38 38 A L - 0 0 21 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.987 28.2-121.1-129.1 144.6 43.1 31.0 12.3 39 39 A P + 0 0 111 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.439 64.5 35.9 -82.9 158.3 46.1 29.3 10.9 40 40 A G S S- 0 0 61 -2,-0.1 2,-0.1 19,-0.1 -2,-0.1 -0.233 95.1 -32.7 99.0 177.6 46.2 26.6 8.2 41 41 A K - 0 0 100 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.436 57.5-173.6 -72.4 141.3 44.3 25.8 5.0 42 42 A W - 0 0 127 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.902 16.0-135.5-130.7 163.0 40.6 26.6 4.9 43 43 A K E -I 58 0B 43 15,-1.8 15,-3.0 -2,-0.3 2,-0.2 -0.964 23.6-116.4-118.0 135.9 37.8 26.0 2.5 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.535 44.4 172.0 -64.5 137.0 35.2 28.5 1.3 45 45 A K E -I 56 0B 78 11,-2.3 11,-2.7 -2,-0.2 2,-0.4 -0.940 26.1-141.2-141.2 157.0 31.7 27.4 2.4 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 19.7-176.0-120.6 139.4 28.2 28.8 2.3 47 47 A I E -I 54 0B 14 7,-2.0 7,-2.4 -2,-0.4 2,-0.4 -0.953 14.8-136.5-131.0 154.8 25.7 28.3 5.2 48 48 A G E +I 53 0B 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.885 25.8 160.0-115.5 139.1 22.1 29.3 5.7 49 49 A G E > -I 52 0B 25 3,-2.7 3,-0.9 -2,-0.4 102,-0.1 -0.534 60.4 -59.6-132.8-157.4 20.3 30.8 8.7 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.810 132.2 40.5 -63.9 -31.4 17.1 32.7 9.4 51 51 A G T 3 S- 0 0 27 99,-2.3 2,-0.3 1,-0.3 100,-0.3 0.416 121.2 -89.4-100.7 0.3 18.0 35.7 7.1 52 52 A G E < -I 49 0B 27 -3,-0.9 -3,-2.7 98,-0.7 -1,-0.3 -0.897 64.0 -28.7 126.6-155.3 19.5 33.8 4.2 53 53 A F E -I 48 0B 147 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.731 46.2-175.6-107.6 146.6 23.0 32.5 3.2 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.0 -2,-0.3 2,-0.4 -0.915 27.5-113.0-130.9 161.3 26.4 33.8 4.0 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.810 38.4 176.4 -94.2 136.0 30.0 32.9 3.0 56 56 A V E -I 45 0B 6 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.863 31.7-117.7-130.6 165.1 32.2 31.5 5.6 57 57 A R E -IJ 44 77B 46 20,-2.5 20,-2.6 -2,-0.3 2,-0.6 -0.943 29.3-143.7-103.0 126.6 35.8 30.1 5.9 58 58 A Q E -IJ 43 76B 44 -15,-3.0 -15,-1.8 -2,-0.5 2,-0.4 -0.847 18.0-177.0 -98.7 115.5 35.8 26.5 7.0 59 59 A Y E - J 0 75B 8 16,-2.8 16,-2.8 -2,-0.6 3,-0.3 -0.928 13.7-150.1-108.3 130.3 38.7 25.4 9.3 60 60 A D E + 0 0 87 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.694 66.1 12.6-102.2 153.8 38.9 21.7 10.3 61 61 A Q E S+ 0 0 156 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.876 75.7 161.6 52.7 48.6 40.3 20.1 13.5 62 62 A I E - J 0 73B 22 11,-2.7 11,-2.3 -3,-0.3 2,-0.3 -0.871 36.5-129.2 -94.9 125.3 40.5 23.2 15.5 63 63 A P E + J 0 72B 81 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.592 30.2 175.3 -73.0 132.3 40.8 22.7 19.3 64 64 A I E - J 0 71B 3 7,-2.2 7,-2.7 -2,-0.3 2,-0.6 -0.990 21.7-149.6-132.8 132.9 38.4 24.7 21.4 65 65 A E E -EJ 14 70B 54 -51,-2.1 -51,-2.1 -2,-0.4 2,-0.6 -0.932 16.6-165.5 -99.0 119.2 38.0 24.3 25.2 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.1 -2,-0.6 -53,-0.2 -0.925 72.8 -25.8-111.2 111.7 34.4 25.1 26.1 67 67 A C T 3 S- 0 0 61 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.867 129.5 -49.1 51.7 36.1 33.8 25.7 29.8 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.567 114.7 119.8 80.3 8.8 36.9 23.5 30.4 69 69 A H E < - 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