==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-07 2QD6 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.F.WANG,Y.TIE,P.I.BOROSS,J.TOZSER,A.K.GHOSH,R.W.HARRISON, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10155.0 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.9 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 . 21 10.6 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 2 3 0 0 2 1 3 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 0.000 360.0 360.0 360.0 166.8 -0.6 39.2 18.4 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.982 360.0-162.7-112.9 120.4 -0.4 36.7 21.3 3 3 A I E -A 197 0A 35 194,-3.6 194,-2.4 -2,-0.5 2,-0.1 -0.918 4.9-151.4-109.5 117.3 0.5 33.2 20.1 4 4 A T - 0 0 67 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.374 14.6-130.7 -81.1 172.0 -0.1 30.4 22.5 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.136 74.7 108.0-118.8 21.0 2.0 27.3 22.3 6 6 A W S S+ 0 0 200 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.791 93.4 26.0 -60.7 -31.6 -0.5 24.5 22.2 7 7 A K S S- 0 0 133 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.810 110.6 -73.0-126.3 164.5 0.6 24.0 18.6 8 8 A R - 0 0 120 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.414 49.4-118.9 -57.0 134.4 3.8 24.9 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.514 48.4 171.1 -81.8 76.9 4.0 28.7 16.3 10 10 A L E +D 23 0B 57 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.740 6.6 175.5 -89.5 136.3 4.0 28.7 12.5 11 11 A V E -D 22 0B 21 11,-2.8 11,-2.5 -2,-0.3 2,-0.4 -0.902 33.2-104.9-133.4 163.7 3.8 31.9 10.5 12 12 A T E -D 21 0B 89 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.724 39.3-175.9 -86.5 133.5 3.9 32.9 6.9 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.896 19.8-143.9-124.2 157.5 7.0 34.6 5.7 14 14 A K E +DE 19 65B 96 51,-2.1 51,-2.6 -2,-0.3 2,-0.3 -0.997 29.5 160.5-122.7 122.9 8.1 36.2 2.5 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.4 49,-0.1 -0.989 66.4 -4.0-144.5 134.7 11.8 35.8 1.5 16 16 A G T 3 S- 0 0 46 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.785 130.0 -56.6 53.6 32.5 13.5 36.2 -1.9 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.511 116.0 115.0 79.6 2.9 10.0 36.8 -3.4 18 18 A Q E < -D 15 0B 85 -3,-2.3 -3,-2.4 2,-0.0 2,-0.5 -0.904 61.8-136.2-111.8 135.1 8.7 33.5 -2.1 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.789 35.9 165.4 -87.3 130.5 6.0 32.8 0.5 20 20 A K E -D 13 0B 31 -7,-2.4 -7,-3.0 -2,-0.5 2,-0.4 -0.923 37.0-117.6-138.2 162.2 7.0 30.1 3.0 21 21 A E E +D 12 0B 125 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.853 38.8 178.3 -97.6 137.3 5.8 28.7 6.3 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.981 28.4-116.6-144.6 157.0 8.3 29.0 9.2 23 23 A L E -Df 10 84B 15 60,-2.7 62,-3.1 -2,-0.3 2,-0.8 -0.773 21.5-133.0 -92.9 123.4 8.6 28.3 12.9 24 24 A L E - f 0 85B 1 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.725 36.5-173.5 -77.1 109.0 9.1 31.1 15.4 25 25 A D > + 0 0 15 60,-2.7 3,-1.8 -2,-0.8 62,-0.3 -0.826 29.8 179.9-125.4 99.0 11.9 29.6 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.718 87.2 61.3 -68.3 -18.7 13.3 31.2 20.6 27 27 A G T 3 S+ 0 0 19 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.431 88.6 86.5 -83.9 -4.3 15.8 28.3 20.9 28 28 A A < - 0 0 16 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.886 56.6-167.4-101.4 122.6 17.4 29.2 17.5 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.859 77.4 36.9 -66.6 -36.1 20.2 31.8 17.6 30 30 A D S S- 0 0 54 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.752 84.4-110.9-121.8 160.1 20.0 32.1 13.8 31 31 A T E -g 75 0B 1 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.816 34.2-172.5 -94.1 127.8 17.4 32.0 11.0 32 32 A V E -gH 76 84B 7 52,-2.0 52,-2.9 -2,-0.4 2,-0.3 -0.992 1.8-173.5-132.6 122.5 17.7 28.8 8.8 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.1 -2,-0.4 47,-0.2 -0.894 30.8-100.8-119.2 145.3 15.7 28.3 5.6 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.140 68.2 -58.2 -56.7 157.5 15.4 25.3 3.4 35 35 A E S S+ 0 0 107 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.061 79.4 134.4 -53.6 129.4 17.4 25.3 0.2 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.952 55.0 -97.2-162.9 159.9 16.6 28.2 -2.1 37 37 A S - 0 0 96 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.732 36.8-178.6 -85.7 140.1 18.5 30.8 -4.1 38 38 A L - 0 0 9 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.964 28.1-109.4-130.1 150.5 19.2 34.3 -2.6 39 39 A P S S+ 0 0 103 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.435 72.6 27.7 -76.9 158.1 21.1 37.2 -4.2 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.272 95.2 -31.3 94.6-170.4 24.5 38.4 -3.2 41 41 A R - 0 0 231 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.399 53.6-178.5 -82.0 161.2 27.5 36.9 -1.7 42 42 A W E -I 59 0B 128 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.963 13.0-153.4-148.1 165.9 27.6 34.1 0.9 43 43 A K E -I 58 0B 109 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.982 30.7 -99.0-140.4 154.4 30.0 32.1 2.9 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.373 41.1 173.0 -74.7 151.4 29.9 28.6 4.3 45 45 A K E -I 56 0B 75 11,-2.1 11,-2.8 -2,-0.1 2,-0.4 -0.978 25.1-137.9-148.9 154.0 29.0 27.9 7.9 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.971 20.8-173.6-113.4 133.4 28.3 24.9 10.1 47 47 A I E -I 54 0B 22 7,-2.3 7,-2.3 -2,-0.4 2,-0.4 -0.967 8.0-152.6-128.2 144.0 25.4 24.9 12.6 48 48 A G E +I 53 0B 41 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.884 25.1 140.4-125.5 149.4 24.6 22.3 15.2 49 49 A G E > -I 52 0B 22 3,-2.5 3,-1.9 -2,-0.4 2,-0.2 -0.688 63.8 -26.7-153.1-160.5 21.5 21.1 16.9 50 50 A V T 3 S+ 0 0 19 1,-0.3 101,-2.2 -2,-0.2 102,-0.7 -0.473 132.8 27.1 -62.8 133.9 20.0 17.9 18.1 51 51 A G T 3 S- 0 0 30 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.267 123.2 -88.2 95.8 -16.0 21.3 15.3 15.8 52 52 A G E < -I 49 0B 27 -3,-1.9 -3,-2.5 100,-0.1 2,-0.3 -0.832 65.9 -26.5 112.0-156.3 24.6 17.1 15.0 53 53 A F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.757 37.6-164.4-109.4 155.5 25.6 19.7 12.4 54 54 A I E -I 47 0B 20 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.4 -0.949 24.9-120.2-127.8 151.5 24.6 20.7 9.0 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.755 38.5 175.0 -88.8 133.3 26.5 22.9 6.4 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.860 32.7-115.3-130.8 164.5 24.7 26.0 5.4 57 57 A R E -IJ 44 77B 50 20,-2.7 20,-2.3 -2,-0.3 2,-0.6 -0.921 28.5-142.6-101.3 129.4 25.3 29.1 3.2 58 58 A Q E -IJ 43 76B 31 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.5 -0.862 18.5-176.6 -98.7 115.4 25.3 32.4 5.1 59 59 A Y E -IJ 42 75B 10 16,-2.5 16,-2.7 -2,-0.6 3,-0.3 -0.944 12.0-151.8-109.2 130.0 23.8 35.4 3.4 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.648 67.3 22.9-100.1 160.3 23.9 38.7 5.1 61 61 A Q E S+ 0 0 166 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.905 77.1 160.1 56.0 50.9 21.6 41.7 4.8 62 62 A I E - J 0 73B 17 11,-2.7 11,-2.0 -3,-0.3 2,-0.4 -0.881 34.3-135.8-104.2 132.0 18.5 39.8 3.7 63 63 A I E - J 0 72B 98 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.746 24.8-180.0 -89.1 133.2 15.0 41.2 4.0 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.4 -2,-0.4 2,-0.6 -0.989 22.7-144.3-130.3 139.6 12.3 39.0 5.3 65 65 A E E -EJ 14 70B 95 -51,-2.6 -51,-2.1 -2,-0.4 2,-0.6 -0.944 20.4-166.3 -98.2 121.9 8.6 39.8 6.0 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.3 -2,-0.6 -53,-0.2 -0.970 69.0 -34.1-119.5 112.3 7.5 37.8 9.1 67 67 A A T 3 S- 0 0 41 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.851 129.3 -41.8 42.7 44.3 3.8 37.6 9.6 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.454 117.6 109.1 91.1 -3.2 3.5 41.1 8.1 69 69 A H E < - J 0 66B 72 -3,-2.3 -3,-3.0 2,-0.0 2,-0.3 -0.938 61.1-136.3-112.9 127.7 6.5 42.7 9.8 70 70 A K E + J 0 65B 136 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.569 30.0 164.5 -82.6 136.3 9.7 43.6 7.8 71 71 A A E - J 0 64B 2 -7,-2.4 -7,-2.9 -2,-0.3 2,-0.4 -0.982 22.5-146.3-143.9 158.2 13.1 42.8 9.2 72 72 A I E + J 0 63B 76 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.969 39.1 104.7-127.4 141.6 16.6 42.5 7.8 73 73 A G E - 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