==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 05-OCT-05 2B7Z . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.C.CLEMENTE,L.R.STOW,L.K.JANKA,J.A.JEUNG,K.A.DESAI,L.GOVIND . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9959.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 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 . 74 37.4 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 . 26 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 0 0 1 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 0 5 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 B P 0 0 83 0, 0.0 198,-0.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 155.3 12.9 39.1 8.4 2 2 B Q E -A 198 0A 131 196,-0.2 2,-0.4 194,-0.0 196,-0.2 -0.792 360.0-164.8 -92.7 138.1 14.4 37.3 11.4 3 3 B I E -A 197 0A 39 194,-2.4 194,-2.6 -2,-0.4 2,-0.1 -0.972 6.5-151.8-129.6 119.1 12.3 34.7 13.2 4 4 B T E -A 196 0A 76 -2,-0.4 3,-0.3 192,-0.2 192,-0.2 -0.345 19.3-127.8 -78.9 168.4 13.0 33.3 16.6 5 5 B L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.126 75.6 109.7-108.5 22.2 11.9 29.7 17.5 6 6 B W S S+ 0 0 166 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.643 92.6 25.6 -74.8 -14.9 10.0 30.3 20.7 7 7 B Q S S- 0 0 153 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.936 111.2 -71.6-131.5 167.6 6.9 29.4 18.7 8 8 B R - 0 0 134 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.321 50.6-118.7 -51.8 128.9 6.4 27.4 15.5 9 9 B P + 0 0 2 0, 0.0 15,-3.1 0, 0.0 2,-0.2 -0.496 47.3 173.9 -76.0 79.1 7.8 29.3 12.5 10 10 B L E -D 23 0B 87 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.613 11.2-176.8 -90.1 146.6 4.6 29.8 10.5 11 11 B V E -D 22 0B 9 11,-2.5 11,-2.7 -2,-0.2 2,-0.3 -0.993 26.7-119.2-141.1 145.8 4.3 31.9 7.3 12 12 B T E -D 21 0B 88 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.673 35.9-173.2 -86.7 139.8 1.4 32.7 5.2 13 13 B I E -DE 20 66B 3 7,-3.4 7,-2.1 -2,-0.3 2,-0.5 -0.973 22.1-145.5-135.9 145.3 1.6 31.5 1.6 14 14 B K E +DE 19 65B 94 51,-2.0 51,-3.3 -2,-0.3 2,-0.3 -0.963 29.9 160.1-108.5 125.0 -0.4 31.8 -1.6 15 15 B I E > -DE 18 64B 1 3,-2.7 3,-1.2 -2,-0.5 49,-0.1 -0.960 65.7 -3.3-147.4 126.0 -0.4 28.8 -3.9 16 16 B G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.815 127.3 -59.6 65.0 31.5 -2.9 27.9 -6.7 17 17 B G T 3 S+ 0 0 63 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.611 117.6 113.2 73.1 10.7 -4.9 30.9 -5.9 18 18 B Q E < -D 15 0B 43 -3,-1.2 -3,-2.7 19,-0.1 2,-0.3 -0.871 61.4-133.1-117.4 149.7 -5.4 29.6 -2.4 19 19 B L E +D 14 0B 117 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.786 34.6 150.2-102.6 145.0 -4.2 30.9 0.9 20 20 B R E -D 13 0B 72 -7,-2.1 -7,-3.4 -2,-0.3 2,-0.5 -0.982 40.9-114.9-160.3 162.6 -2.6 28.8 3.6 21 21 B E E -D 12 0B 112 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.951 30.1-173.0-106.0 127.9 -0.1 28.7 6.5 22 22 B A E -D 11 0B 0 -11,-2.7 -11,-2.5 -2,-0.5 2,-0.6 -0.904 22.7-124.3-114.2 148.9 3.1 26.7 6.2 23 23 B L E -Df 10 84B 10 60,-2.5 62,-2.0 -2,-0.3 2,-0.7 -0.815 24.9-122.4 -90.5 122.9 5.7 26.0 8.8 24 24 B L E - f 0 85B 0 -15,-3.1 2,-0.6 -2,-0.6 62,-0.1 -0.528 39.3-174.6 -62.5 109.1 9.3 26.9 7.8 25 25 B D > + 0 0 19 60,-2.4 3,-2.0 -2,-0.7 62,-0.3 -0.829 25.9 178.5-125.9 91.5 10.9 23.5 8.3 26 26 B T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.631 85.4 64.1 -66.7 -12.7 14.6 23.2 7.9 27 27 B G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.492 89.3 82.4 -88.7 -2.8 14.3 19.5 8.8 28 28 B A < - 0 0 16 -3,-2.0 59,-2.7 57,-0.2 60,-0.2 -0.890 56.4-166.8-107.3 128.2 12.2 18.8 5.6 29 29 B D S S+ 0 0 49 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.855 78.6 37.6 -76.4 -34.4 13.8 18.2 2.3 30 30 B D S S- 0 0 52 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.617 80.2-118.0-114.1 172.9 10.5 18.7 0.5 31 31 B T + 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.937 33.3 178.0-112.4 130.1 7.4 20.8 0.8 32 32 B I E -gH 76 84B 3 52,-1.5 52,-2.4 -2,-0.5 2,-0.4 -0.989 12.7-160.2-136.6 144.9 4.0 19.2 1.4 33 33 B F E -g 77 0B 0 43,-1.9 45,-2.0 -2,-0.4 3,-0.2 -0.945 18.7-136.6-124.6 146.2 0.5 20.4 1.9 34 34 B E S S- 0 0 64 -2,-0.4 2,-0.4 1,-0.2 -1,-0.2 0.996 85.3 -9.4 -60.1 -71.8 -2.5 18.8 3.5 35 35 B E S S+ 0 0 112 42,-0.1 2,-0.3 44,-0.1 -1,-0.2 -0.859 76.0 135.5-142.6 108.6 -5.3 19.7 1.0 36 36 B I - 0 0 14 -2,-0.4 2,-0.8 -3,-0.2 -3,-0.1 -0.988 50.2-115.7-144.3 146.9 -5.1 22.1 -1.9 37 37 B S - 0 0 94 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.759 35.4-177.9 -90.1 112.3 -6.3 21.9 -5.5 38 38 B L - 0 0 18 -2,-0.8 2,-0.2 2,-0.1 -2,-0.0 -0.890 20.7-126.3-110.3 140.6 -3.4 22.0 -7.9 39 39 B P + 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.533 60.3 15.2 -83.0 147.7 -3.8 21.9 -11.6 40 40 B G S S- 0 0 64 -2,-0.2 -2,-0.1 19,-0.1 0, 0.0 -0.284 92.1 -25.6 101.1-171.5 -2.2 19.5 -14.1 41 41 B R - 0 0 156 -2,-0.1 2,-0.3 19,-0.0 19,-0.2 -0.160 52.6-176.1 -75.4 172.6 -0.4 16.2 -14.1 42 42 B W - 0 0 98 17,-0.1 17,-0.2 15,-0.0 -2,-0.0 -0.973 21.3-126.2-165.7 154.5 1.6 14.7 -11.2 43 43 B K E -I 58 0B 91 15,-1.6 15,-2.5 -2,-0.3 13,-0.0 -0.892 33.4-109.4-110.4 138.3 3.8 11.7 -10.3 44 44 B P E -I 57 0B 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.284 40.5-180.0 -61.1 151.1 3.2 9.4 -7.4 45 45 B K E -I 56 0B 53 11,-2.6 11,-3.6 2,-0.0 2,-0.6 -0.977 21.4-152.3-153.9 142.2 5.7 9.8 -4.6 46 46 B I E -I 55 0B 88 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.958 19.5-167.1-120.4 110.8 6.1 8.1 -1.2 47 47 B I E -I 54 0B 21 7,-1.8 7,-2.3 -2,-0.6 2,-0.4 -0.735 10.6-140.4-101.5 149.1 7.9 10.2 1.4 48 48 B G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.895 29.0 157.2-110.1 134.4 9.2 9.0 4.7 49 49 B G E > -I 52 0B 19 3,-2.5 3,-1.6 -2,-0.4 2,-0.4 -0.710 55.1 -55.9-136.6-171.9 9.0 11.0 7.9 50 50 B I T 3 S+ 0 0 42 1,-0.2 102,-0.5 -2,-0.2 99,-0.3 -0.577 126.2 24.2 -72.0 127.4 9.1 10.4 11.6 51 51 B G T 3 S- 0 0 22 128,-0.4 102,-0.3 -2,-0.4 2,-0.2 0.393 126.5 -51.7 101.3 -6.2 6.3 7.9 12.3 52 52 B G E < -I 49 0B 28 -3,-1.6 -3,-2.5 98,-0.3 2,-0.3 -0.810 65.8 -59.0 136.5-177.3 6.1 6.2 8.9 53 53 B F E -I 48 0B 150 98,-0.3 2,-0.3 -2,-0.2 -5,-0.2 -0.768 38.3-162.9-107.1 152.4 5.7 6.7 5.1 54 54 B I E -I 47 0B 18 -7,-2.3 -7,-1.8 -2,-0.3 2,-0.4 -0.980 20.2-122.2-136.9 148.8 2.9 8.3 3.2 55 55 B K E +I 46 0B 141 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.755 41.6 163.0 -89.8 130.6 1.7 8.3 -0.4 56 56 B V E -I 45 0B 10 -11,-3.6 -11,-2.6 -2,-0.4 2,-0.4 -0.948 35.9-115.6-143.3 162.7 1.6 11.7 -2.0 57 57 B R E -IJ 44 77B 93 20,-2.0 20,-1.7 -2,-0.3 2,-0.5 -0.800 26.2-137.4-101.7 145.0 1.4 13.2 -5.5 58 58 B Q E -IJ 43 76B 43 -15,-2.5 -15,-1.6 -2,-0.4 2,-0.5 -0.890 16.5-172.5-107.4 127.3 4.2 15.3 -6.8 59 59 B Y E - J 0 75B 14 16,-2.0 16,-2.7 -2,-0.5 3,-0.3 -0.979 10.9-159.3-116.5 126.6 3.6 18.5 -8.7 60 60 B D E + 0 0 46 -2,-0.5 14,-0.2 14,-0.3 13,-0.1 -0.626 66.3 24.2-102.7 165.6 6.5 20.3 -10.3 61 61 B Q E S+ 0 0 150 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.885 78.1 165.5 50.4 47.7 7.0 23.9 -11.5 62 62 B I E - J 0 73B 15 11,-2.4 11,-1.7 -3,-0.3 2,-0.3 -0.845 34.9-131.8-100.0 121.8 4.3 25.1 -9.0 63 63 B P E + J 0 72B 90 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.526 33.8 173.7 -69.8 129.3 4.2 28.9 -8.4 64 64 B I E -EJ 15 71B 3 7,-3.4 7,-2.1 -2,-0.3 2,-0.7 -0.983 27.0-145.4-146.0 131.0 4.1 29.7 -4.7 65 65 B E E -EJ 14 70B 61 -51,-3.3 -51,-2.0 -2,-0.4 2,-0.6 -0.849 17.6-170.6 -97.7 113.6 4.2 33.0 -2.8 66 66 B I E > S-EJ 13 69B 0 3,-2.5 3,-2.0 -2,-0.7 -53,-0.2 -0.913 71.4 -28.4-109.1 113.7 6.0 32.6 0.6 67 67 B C T 3 S- 0 0 55 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.891 128.8 -45.1 48.9 45.8 5.8 35.5 2.9 68 68 B G T 3 S+ 0 0 72 -56,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.441 115.5 118.1 82.4 -2.0 5.5 37.9 -0.1 69 69 B H E < - J 0 66B 66 -3,-2.0 -3,-2.5 2,-0.0 2,-0.6 -0.819 58.6-136.5-100.9 139.8 8.3 36.2 -2.0 70 70 B K E + J 0 65B 155 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.840 36.4 150.4-100.5 121.6 7.6 34.6 -5.4 71 71 B V E - 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