==== 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 30-MAY-07 2Q3K . 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) . 9619.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 62.1 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 . 20 10.1 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 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 94 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 141.5 13.1 13.7 28.6 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.960 360.0-165.4-105.4 132.5 16.8 13.9 27.7 3 3 A I E -A 197 0A 35 194,-3.2 194,-2.8 -2,-0.5 2,-0.1 -0.981 6.6-150.9-120.3 118.7 17.5 14.8 24.0 4 4 A T - 0 0 67 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.358 14.4-131.3 -81.8 173.1 21.0 14.2 22.6 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.058 75.6 108.2-120.4 22.5 22.4 16.3 19.8 6 6 A W S S+ 0 0 199 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.832 94.5 22.5 -60.9 -36.4 23.7 13.6 17.5 7 7 A K S S- 0 0 64 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.804 112.2 -70.3-123.2 167.9 20.8 14.7 15.2 8 8 A R - 0 0 143 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.376 52.5-118.3 -57.0 130.1 18.7 17.9 15.0 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.492 49.4 169.5 -77.4 79.6 16.6 18.1 18.1 10 10 A L E +D 23 0B 69 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.707 4.2 171.4 -92.8 138.6 13.2 17.9 16.4 11 11 A V E -D 22 0B 17 11,-2.6 11,-2.6 -2,-0.3 2,-0.4 -0.897 36.1 -92.6-137.2 169.8 10.0 17.5 18.4 12 12 A T E -D 21 0B 63 -2,-0.3 55,-1.8 9,-0.2 2,-0.4 -0.704 39.0-176.4 -85.7 132.3 6.3 17.5 17.9 13 13 A I E -DE 20 66B 0 7,-3.2 7,-2.9 -2,-0.4 2,-0.4 -0.953 10.2-158.1-122.8 148.9 4.5 20.8 18.5 14 14 A R E +DE 19 65B 109 51,-2.3 51,-2.9 -2,-0.4 2,-0.4 -0.997 12.5 174.2-123.8 131.0 0.7 21.5 18.4 15 15 A I E > S-D 18 0B 10 3,-2.4 3,-2.7 -2,-0.4 49,-0.1 -0.979 73.7 -24.8-138.5 120.8 -0.8 24.9 17.9 16 16 A G T 3 S- 0 0 86 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.802 126.5 -49.7 46.6 40.3 -4.5 25.5 17.5 17 17 A G T 3 S+ 0 0 83 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.481 111.1 121.1 80.7 0.1 -4.9 21.9 16.2 18 18 A Q E < -D 15 0B 38 -3,-2.7 -3,-2.4 2,-0.0 2,-0.5 -0.842 52.7-150.5 -91.0 134.2 -2.1 22.2 13.7 19 19 A L E +D 14 0B 117 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.947 26.3 165.1-110.3 123.3 0.6 19.5 14.3 20 20 A K E -D 13 0B 41 -7,-2.9 -7,-3.2 -2,-0.5 2,-0.4 -0.882 37.0-116.6-136.4 165.7 4.1 20.5 13.3 21 21 A E E -D 12 0B 125 -2,-0.3 62,-0.6 -9,-0.2 2,-0.3 -0.879 36.3-176.2-104.0 133.7 7.7 19.5 13.7 22 22 A A E -Df 11 83B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.979 25.0-123.5-136.7 149.4 10.0 22.1 15.4 23 23 A L E -Df 10 84B 11 60,-3.0 62,-3.3 -2,-0.3 2,-0.7 -0.777 22.8-131.6 -85.3 125.8 13.7 22.4 16.3 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.5 -2,-0.5 62,-0.1 -0.728 34.7-173.9 -78.9 117.8 14.6 23.0 20.0 25 25 A D > + 0 0 16 60,-2.7 3,-1.1 -2,-0.7 62,-0.3 -0.834 25.3 178.6-133.2 89.9 16.9 26.0 19.5 26 26 A T T 3 S+ 0 0 0 -2,-0.5 99,-0.1 1,-0.3 -1,-0.1 0.712 84.6 61.8 -68.0 -22.1 18.8 27.3 22.5 27 27 A G T 3 S+ 0 0 11 96,-0.1 2,-0.4 81,-0.1 -1,-0.3 0.782 86.9 86.9 -69.1 -30.9 20.5 29.9 20.2 28 28 A A < - 0 0 14 -3,-1.1 59,-2.7 57,-0.2 60,-0.2 -0.613 60.4-160.7 -82.3 129.2 17.3 31.6 19.3 29 29 A D S S+ 0 0 45 -2,-0.4 59,-1.4 57,-0.2 2,-0.2 0.887 79.7 28.4 -64.8 -41.9 16.0 34.3 21.5 30 30 A D S S- 0 0 40 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.674 87.3-103.4-123.1 166.7 12.5 33.9 20.1 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.832 32.7-166.4 -99.2 127.5 10.3 31.3 18.5 32 32 A V E -gH 76 84B 0 52,-1.5 52,-2.8 -2,-0.5 2,-0.3 -0.962 5.7-168.2-123.4 115.6 10.0 31.5 14.8 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.1 -2,-0.5 3,-0.2 -0.808 25.9-104.6-107.6 145.8 7.3 29.5 13.0 34 34 A E - 0 0 58 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.076 68.3 -56.3 -52.8 161.3 6.7 28.8 9.3 35 35 A E S S+ 0 0 106 45,-0.3 2,-0.3 43,-0.2 -1,-0.2 -0.155 77.3 144.1 -52.9 127.4 3.9 30.6 7.7 36 36 A M - 0 0 20 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.962 51.0-108.8-162.0 146.1 0.6 30.1 9.4 37 37 A N + 0 0 157 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.697 38.7 179.1 -73.6 125.6 -2.6 32.0 10.2 38 38 A L - 0 0 23 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.951 28.9-110.3-120.8 153.6 -2.8 32.8 13.9 39 39 A P S S+ 0 0 104 0, 0.0 2,-0.0 0, 0.0 0, 0.0 -0.350 72.0 33.6 -74.7 157.2 -5.7 34.7 15.5 40 40 A G S S- 0 0 62 19,-0.1 -2,-0.1 -2,-0.1 2,-0.1 -0.063 94.6 -36.2 96.8 171.5 -5.2 38.2 17.0 41 41 A K - 0 0 96 19,-0.0 19,-0.5 -2,-0.0 2,-0.3 -0.430 54.3-172.4 -67.9 140.0 -3.3 41.4 16.3 42 42 A W - 0 0 129 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.958 9.0-156.2-127.5 155.0 0.3 41.1 15.0 43 43 A K E -I 58 0B 117 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.961 29.2-102.1-125.0 148.7 3.0 43.7 14.5 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.389 42.2 175.0 -64.7 143.8 6.0 43.5 12.2 45 45 A K E -I 56 0B 80 11,-2.1 11,-2.8 -2,-0.1 2,-0.5 -0.967 24.8-134.1-142.5 160.0 9.4 42.7 13.6 46 46 A M E -I 55 0B 111 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.973 20.1-171.0-117.1 130.4 12.9 42.0 12.2 47 47 A I E -I 54 0B 25 7,-2.4 7,-2.4 -2,-0.5 2,-0.2 -0.970 14.8-134.7-123.4 136.9 14.9 39.1 13.5 48 48 A G E +I 53 0B 36 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.602 27.0 163.3 -92.4 147.2 18.6 38.5 12.7 49 49 A G E > -I 52 0B 18 3,-2.3 3,-1.4 -2,-0.2 100,-0.1 -0.831 57.9 -70.7-139.8-171.1 20.3 35.3 11.6 50 50 A I T 3 S+ 0 0 37 1,-0.3 101,-0.2 -2,-0.3 3,-0.1 0.807 131.0 41.4 -56.8 -34.3 23.6 34.2 10.0 51 51 A G T 3 S- 0 0 30 99,-1.8 2,-0.3 1,-0.3 -1,-0.3 0.531 124.1 -87.4 -89.4 -6.4 22.6 35.6 6.6 52 52 A G E < -I 49 0B 30 -3,-1.4 -3,-2.3 98,-0.6 -1,-0.3 -0.947 66.9 -31.6 126.9-155.0 21.0 38.8 7.7 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.707 39.3-161.8-109.2 149.3 17.5 39.7 8.8 54 54 A I E -I 47 0B 24 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.970 24.0-121.7-120.7 152.0 14.0 38.5 8.0 55 55 A K E +I 46 0B 142 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.722 37.3 175.7 -87.9 136.7 10.7 40.3 8.6 56 56 A V E -I 45 0B 2 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.803 33.0-112.8-132.6 170.0 8.2 38.3 10.7 57 57 A R E -IJ 44 77B 36 20,-2.3 20,-2.8 -2,-0.3 2,-0.6 -0.956 29.4-143.7-105.9 124.7 4.8 38.9 12.3 58 58 A Q E -IJ 43 76B 23 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.4 -0.808 18.9-177.9 -93.5 121.9 4.9 39.0 16.1 59 59 A Y E - J 0 75B 8 16,-3.0 16,-3.0 -2,-0.6 3,-0.3 -0.981 14.6-145.5-115.5 135.3 1.9 37.4 17.9 60 60 A D E + 0 0 84 -19,-0.5 14,-0.2 -2,-0.4 13,-0.1 -0.647 67.9 12.4-105.3 153.8 1.6 37.4 21.7 61 61 A Q E S+ 0 0 144 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.860 76.0 163.6 51.3 49.2 0.2 34.9 24.2 62 62 A I E - J 0 73B 13 11,-3.1 11,-2.0 -3,-0.3 2,-0.4 -0.839 35.4-130.1 -95.6 126.6 -0.1 32.0 21.7 63 63 A P E + J 0 72B 79 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.672 30.5 175.0 -77.6 127.6 -0.5 28.6 23.2 64 64 A I E - J 0 71B 2 7,-2.4 7,-2.0 -2,-0.4 2,-0.5 -0.995 22.6-144.9-129.8 127.6 1.8 25.9 21.9 65 65 A E E -EJ 14 70B 79 -51,-2.9 -51,-2.3 -2,-0.4 2,-0.5 -0.818 17.8-172.6 -87.8 126.4 2.0 22.3 23.2 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.4 -2,-0.5 -53,-0.2 -0.964 71.2 -26.9-124.0 113.5 5.6 21.1 23.0 67 67 A C T 3 S- 0 0 52 -55,-1.8 -1,-0.1 -2,-0.5 -54,-0.1 0.905 127.0 -49.3 46.4 47.2 6.1 17.4 23.9 68 68 A G T 3 S+ 0 0 51 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.323 114.7 121.6 79.9 -8.6 3.0 17.5 26.0 69 69 A H E < - J 0 66B 61 -3,-2.4 -3,-3.2 1,-0.0 2,-0.4 -0.787 61.2-130.9 -92.2 131.1 4.2 20.6 27.8 70 70 A K E + J 0 65B 87 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.636 30.2 174.9 -82.2 123.9 1.9 23.7 27.6 71 71 A A E - 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