==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-99 1D4I . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS; . AUTHOR T.UNGE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10153.0 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 . 12 6.1 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 . 24 12.1 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 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 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 88 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 174.6 29.9 39.2 4.9 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.979 360.0-159.9-118.7 120.2 29.7 36.6 2.1 3 3 A I E -A 197 0A 35 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.890 4.7-149.6-106.9 122.5 28.8 33.1 3.1 4 4 A T - 0 0 71 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.416 12.2-135.3 -81.7 164.3 29.5 30.2 0.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.119 73.5 108.0-111.1 22.0 27.3 27.1 0.9 6 6 A W S S+ 0 0 167 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.854 94.4 24.3 -63.7 -33.0 29.9 24.3 1.0 7 7 A Q S S- 0 0 144 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.796 112.3 -72.1-124.0 167.9 28.8 23.8 4.6 8 8 A R - 0 0 120 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.385 50.2-118.0 -61.2 134.8 25.5 24.6 6.4 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.491 49.0 169.7 -78.2 76.3 25.3 28.4 6.9 10 10 A L E +D 23 0B 67 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.701 5.8 176.0 -91.6 139.9 25.3 28.5 10.7 11 11 A V E -D 22 0B 16 11,-3.0 11,-2.9 -2,-0.3 2,-0.4 -0.936 33.1-104.2-139.6 161.8 25.7 31.7 12.6 12 12 A T E -D 21 0B 85 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.729 37.9-173.5 -89.1 132.9 25.6 32.9 16.2 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.5 -2,-0.4 2,-0.5 -0.887 16.3-143.3-123.8 156.9 22.5 34.7 17.2 14 14 A K E +DE 19 65B 98 51,-2.2 51,-2.3 -2,-0.3 2,-0.4 -0.982 28.1 160.3-123.9 120.4 21.7 36.6 20.4 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-1.5 -2,-0.5 49,-0.1 -0.986 67.5 -6.1-143.6 130.2 18.1 36.4 21.8 16 16 A G T 3 S- 0 0 60 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.828 129.0 -56.5 57.8 32.6 16.8 37.0 25.3 17 17 A G T 3 S+ 0 0 70 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.654 115.0 116.4 74.7 16.1 20.4 37.5 26.5 18 18 A Q E < -D 15 0B 86 -3,-1.5 -3,-2.4 2,-0.0 2,-0.5 -0.941 59.9-136.4-121.5 140.5 21.4 34.0 25.3 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.799 33.5 166.3 -94.4 131.8 23.8 33.0 22.6 20 20 A K E -D 13 0B 35 -7,-2.5 -7,-3.1 -2,-0.5 2,-0.4 -0.951 35.6-117.7-142.2 160.6 22.7 30.3 20.2 21 21 A E E +D 12 0B 119 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.852 38.4 175.7-100.5 133.9 23.7 28.8 16.9 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-3.0 -2,-0.4 2,-0.4 -0.962 28.7-118.5-140.0 158.2 21.2 29.1 14.0 23 23 A L E -Df 10 84B 5 60,-2.7 62,-3.2 -2,-0.3 2,-1.0 -0.801 20.3-132.5 -98.3 131.2 20.8 28.3 10.3 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.2 -0.749 36.3-174.1 -81.3 107.9 20.3 31.0 7.7 25 25 A D > + 0 0 16 60,-2.6 3,-1.2 -2,-1.0 62,-0.3 -0.871 26.6 179.6-116.8 102.7 17.5 29.4 5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.668 86.3 60.9 -72.1 -15.2 16.1 31.0 2.7 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.533 87.9 86.9 -87.3 -7.1 13.6 28.1 2.4 28 28 A A < - 0 0 18 -3,-1.2 59,-2.9 57,-0.2 60,-0.2 -0.838 60.6-161.3 -98.0 123.3 12.0 29.0 5.7 29 29 A D S S+ 0 0 57 -2,-0.6 59,-1.2 57,-0.2 2,-0.2 0.896 77.5 21.5 -66.5 -41.0 9.2 31.6 5.6 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.648 85.2 -99.6-122.1 179.2 9.5 32.2 9.4 31 31 A T - 0 0 0 43,-0.5 45,-3.0 -2,-0.2 2,-0.4 -0.871 34.5-178.4-105.0 128.6 12.0 31.8 12.2 32 32 A V E -gH 76 84B 6 52,-1.3 52,-3.0 -2,-0.5 2,-0.3 -0.990 3.2-170.6-133.1 129.6 11.7 28.9 14.6 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 47,-0.3 -0.824 32.7 -94.8-116.2 155.4 13.9 28.2 17.6 34 34 A E S S- 0 0 91 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.192 71.3 -57.0 -61.5 158.8 14.2 25.2 19.9 35 35 A E S S+ 0 0 109 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.054 79.6 137.3 -42.1 128.2 12.1 25.2 23.1 36 36 A M - 0 0 20 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.971 53.1 -94.3-166.1 165.6 12.9 28.2 25.3 37 37 A S + 0 0 102 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.778 39.4 175.5 -95.5 133.0 11.2 30.8 27.4 38 38 A L - 0 0 11 -2,-0.4 2,-0.0 2,-0.1 -2,-0.0 -0.967 30.5-107.0-133.3 149.3 10.4 34.2 25.9 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.312 74.8 31.8 -73.2 158.6 8.5 37.2 27.4 40 40 A G S S- 0 0 65 19,-0.1 -2,-0.1 2,-0.0 2,-0.1 -0.162 94.6 -49.0 89.4 175.2 5.0 38.2 26.4 41 41 A R - 0 0 221 -2,-0.0 19,-0.5 19,-0.0 2,-0.3 -0.446 52.7-158.4 -82.4 160.7 1.9 36.4 25.2 42 42 A W - 0 0 121 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.931 9.1-142.7-138.0 160.5 2.0 33.8 22.5 43 43 A K E -I 58 0B 121 15,-1.5 15,-3.3 -2,-0.3 2,-0.1 -0.944 27.7-112.6-122.8 145.3 -0.4 32.2 20.0 44 44 A P E +I 57 0B 88 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.498 40.6 173.5 -77.1 149.8 -0.4 28.6 18.9 45 45 A K E -I 56 0B 72 11,-2.0 11,-2.9 -2,-0.1 2,-0.5 -0.987 26.6-136.9-152.7 154.2 0.5 27.9 15.3 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.967 20.7-171.4-116.8 128.0 1.2 24.9 13.0 47 47 A I E -I 54 0B 26 7,-2.3 7,-2.1 -2,-0.5 2,-0.4 -0.959 7.1-152.1-121.7 140.9 4.1 25.0 10.6 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.901 26.8 141.3-117.0 141.2 4.8 22.5 7.9 49 49 A G E > -I 52 0B 21 3,-2.3 3,-1.3 -2,-0.4 2,-0.3 -0.536 64.6 -27.2-143.5-150.3 8.0 21.5 6.2 50 50 A I T 3 S+ 0 0 26 1,-0.2 101,-1.9 -2,-0.2 102,-0.7 -0.600 132.2 23.5 -72.5 130.3 9.6 18.3 5.0 51 51 A G T 3 S- 0 0 33 -2,-0.3 2,-0.3 128,-0.3 -1,-0.2 0.191 122.9 -79.4 101.0 -19.1 8.1 15.5 7.1 52 52 A G E < -I 49 0B 28 -3,-1.3 -3,-2.3 100,-0.2 2,-0.3 -0.859 66.8 -33.0 126.6-160.3 4.9 17.2 8.1 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.703 39.0-166.1-106.2 154.6 3.7 19.8 10.6 54 54 A I E -I 47 0B 21 -7,-2.1 -7,-2.3 -2,-0.3 2,-0.5 -0.957 25.3-117.8-133.1 151.3 4.8 20.7 14.2 55 55 A K E +I 46 0B 139 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.782 38.9 174.8 -92.3 131.9 3.0 22.8 16.7 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.0 -2,-0.5 2,-0.5 -0.847 32.4-115.0-131.8 167.5 4.9 25.9 17.8 57 57 A R E -IJ 44 77B 49 20,-3.0 20,-2.2 -2,-0.3 2,-0.6 -0.917 29.5-141.6-105.6 127.6 4.3 29.0 20.0 58 58 A Q E -IJ 43 76B 33 -15,-3.3 -15,-1.5 -2,-0.5 2,-0.4 -0.806 18.3-176.3 -96.3 121.3 4.3 32.3 18.2 59 59 A Y E - J 0 75B 11 16,-2.5 16,-2.8 -2,-0.6 3,-0.3 -0.945 12.5-150.4-114.1 134.5 5.9 35.3 19.9 60 60 A D E + 0 0 65 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.667 67.2 19.5-105.2 160.2 5.7 38.8 18.2 61 61 A Q E S+ 0 0 152 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.872 77.5 165.3 54.2 45.1 8.0 41.8 18.3 62 62 A I E - J 0 73B 21 11,-2.4 11,-1.9 -3,-0.3 2,-0.5 -0.760 32.2-134.3 -94.3 136.0 11.0 39.8 19.5 63 63 A L E + J 0 72B 97 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.763 28.6 175.0 -91.3 130.5 14.5 41.4 19.2 64 64 A I E -EJ 15 71B 0 7,-3.0 7,-2.6 -2,-0.5 2,-0.6 -0.993 23.3-145.7-136.2 143.7 17.2 39.2 17.8 65 65 A E E -EJ 14 70B 70 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.947 15.6-170.8-111.9 117.2 20.8 40.0 17.0 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.2 -2,-0.6 -53,-0.2 -0.929 72.9 -28.8-112.8 111.2 22.2 38.1 14.0 67 67 A C T 3 S- 0 0 54 -55,-1.7 -1,-0.2 -2,-0.6 -54,-0.1 0.863 128.4 -45.9 52.6 39.0 25.9 38.4 13.4 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.361 115.5 117.7 88.7 -7.0 25.9 41.8 15.0 69 69 A H E < - 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