==== 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 2QD8 . 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) . 10005.0 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 . 22 11.1 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 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 86 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.0 -0.5 38.9 18.2 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.984 360.0-162.3-111.5 119.6 -0.3 36.6 21.1 3 3 A I E -A 197 0A 36 194,-3.2 194,-2.2 -2,-0.5 2,-0.1 -0.887 5.1-148.7-107.3 120.3 0.6 33.1 20.0 4 4 A T - 0 0 70 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.378 13.0-132.2 -81.6 171.8 -0.1 30.2 22.3 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.166 74.5 107.7-117.3 19.6 2.1 27.2 22.3 6 6 A W S S+ 0 0 196 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.818 93.8 24.1 -61.6 -31.4 -0.4 24.4 22.2 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.818 110.5 -71.1-125.8 169.1 0.7 23.8 18.6 8 8 A R - 0 0 99 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.438 48.7-119.6 -60.7 134.7 3.9 24.7 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.493 48.4 169.8 -83.2 78.1 4.2 28.5 16.2 10 10 A L E +D 23 0B 70 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.691 6.5 174.1 -91.8 137.7 4.2 28.4 12.5 11 11 A V E -D 22 0B 19 11,-2.8 11,-2.5 -2,-0.3 2,-0.4 -0.915 33.5-104.3-135.2 163.7 3.9 31.6 10.4 12 12 A T E -D 21 0B 89 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.760 38.6-175.7 -87.7 134.1 4.0 32.6 6.8 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.880 19.9-142.8-121.7 159.0 7.2 34.4 5.7 14 14 A K E +DE 19 65B 98 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.997 30.5 159.3-120.6 124.5 8.2 36.0 2.4 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.5 49,-0.1 -0.989 66.0 -3.0-147.5 130.8 11.9 35.6 1.5 16 16 A G T 3 S- 0 0 47 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.811 129.1 -56.7 58.1 32.0 13.5 35.9 -1.9 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.449 116.9 110.6 79.9 0.1 10.2 36.5 -3.5 18 18 A Q E < -D 15 0B 82 -3,-2.3 -3,-2.4 2,-0.0 2,-0.4 -0.866 64.2-132.3-109.6 143.6 8.8 33.3 -2.2 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.784 35.4 166.1 -88.3 133.5 6.2 32.4 0.4 20 20 A K E -D 13 0B 32 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.951 35.5-119.5-140.2 159.8 7.2 29.8 3.0 21 21 A E E +D 12 0B 125 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.844 38.2 176.5 -97.3 139.4 6.0 28.5 6.3 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.4 -0.990 29.2-116.1-146.3 154.2 8.5 28.8 9.2 23 23 A L E -Df 10 84B 6 60,-2.9 62,-3.1 -2,-0.3 2,-0.8 -0.752 22.0-131.2 -88.8 128.2 8.7 28.2 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.742 38.3-172.8 -77.3 107.4 9.1 31.1 15.4 25 25 A D > + 0 0 17 60,-2.7 3,-1.8 -2,-0.8 62,-0.3 -0.835 29.8 179.8-123.2 98.2 12.0 29.5 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.684 87.2 60.4 -67.6 -18.0 13.3 31.1 20.5 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.435 88.5 86.6 -87.2 -0.2 15.9 28.2 20.8 28 28 A A < - 0 0 15 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.868 56.7-167.5-100.6 121.0 17.5 29.1 17.5 29 29 A D S S+ 0 0 50 -2,-0.6 59,-1.4 57,-0.2 2,-0.3 0.884 77.4 36.2 -66.4 -38.5 20.2 31.7 17.5 30 30 A D S S- 0 0 55 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.753 86.2-109.5-118.8 159.2 20.1 32.0 13.7 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.8 -2,-0.3 2,-0.4 -0.797 35.1-171.1 -90.3 126.7 17.5 31.8 11.0 32 32 A V E -gH 76 84B 5 52,-1.9 52,-2.8 -2,-0.4 2,-0.3 -0.991 3.5-175.9-130.8 121.0 17.8 28.7 8.9 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 3,-0.2 -0.909 30.0-103.5-119.8 144.4 15.8 28.1 5.7 34 34 A E - 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.099 67.9 -54.0 -59.2 163.1 15.6 25.1 3.4 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.135 79.7 133.3 -53.7 128.7 17.4 25.1 0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.936 54.6 -98.0-160.4 163.3 16.7 28.1 -2.1 37 37 A S - 0 0 99 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.725 36.8-179.4 -87.7 139.0 18.5 30.7 -4.1 38 38 A L - 0 0 10 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.973 28.8-107.2-132.0 152.7 19.2 34.2 -2.6 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.390 73.2 22.8 -76.8 157.8 21.0 37.1 -4.1 40 40 A G S S- 0 0 61 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.253 95.0 -27.6 89.7-170.4 24.5 38.3 -3.2 41 41 A R - 0 0 223 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.388 52.9-178.2 -83.2 160.4 27.5 36.8 -1.6 42 42 A W E -I 59 0B 124 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.958 12.5-155.8-145.2 166.1 27.6 34.0 0.8 43 43 A K E -I 58 0B 115 15,-1.5 15,-3.2 -2,-0.3 2,-0.1 -0.986 31.3 -98.7-140.8 154.4 30.1 32.0 2.8 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.375 40.5 174.5 -75.2 152.5 29.9 28.5 4.3 45 45 A K E -I 56 0B 75 11,-2.1 11,-3.0 -2,-0.1 2,-0.4 -0.984 24.4-139.1-149.6 151.1 29.1 27.8 7.9 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.979 21.2-173.5-113.0 133.7 28.4 24.8 10.1 47 47 A I E -I 54 0B 20 7,-2.3 7,-2.4 -2,-0.4 2,-0.3 -0.966 8.6-149.6-128.6 143.0 25.6 24.9 12.6 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.2 5,-0.3 2,-0.2 -0.863 26.4 141.2-120.8 143.7 24.8 22.3 15.3 49 49 A G E > -I 52 0B 21 3,-2.4 3,-1.9 -2,-0.3 2,-0.2 -0.668 63.8 -30.2-148.8-157.0 21.7 21.1 17.0 50 50 A I T 3 S+ 0 0 30 1,-0.3 101,-2.0 -2,-0.2 102,-0.6 -0.520 133.0 27.9 -67.8 138.1 20.2 17.9 18.2 51 51 A G T 3 S- 0 0 32 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.198 123.3 -88.6 90.1 -19.4 21.5 15.2 15.9 52 52 A G E < -I 49 0B 27 -3,-1.9 -3,-2.4 100,-0.1 2,-0.3 -0.835 66.0 -26.2 114.2-157.1 24.8 17.1 15.1 53 53 A F E -I 48 0B 132 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.701 38.3-164.6-106.9 152.9 25.8 19.7 12.5 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.4 -0.957 25.4-119.5-126.5 154.0 24.8 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 -0.787 38.3 175.9 -89.4 133.2 26.6 22.8 6.4 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.843 32.4-116.3-130.5 166.4 24.8 25.9 5.4 57 57 A R E -IJ 44 77B 51 20,-2.7 20,-2.4 -2,-0.3 2,-0.6 -0.931 28.8-142.5-102.7 127.4 25.4 29.0 3.2 58 58 A Q E -IJ 43 76B 30 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.855 18.8-176.9 -96.2 113.7 25.4 32.3 5.1 59 59 A Y E -IJ 42 75B 10 16,-2.5 16,-2.7 -2,-0.6 3,-0.3 -0.951 11.9-152.8-107.7 130.2 23.8 35.2 3.3 60 60 A D E + 0 0 70 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.622 67.0 22.9-101.7 160.3 23.9 38.6 5.1 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.920 77.0 159.8 55.8 50.9 21.5 41.6 4.8 62 62 A I E - J 0 73B 14 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.888 34.4-136.7-101.6 130.9 18.5 39.6 3.6 63 63 A I E + J 0 72B 99 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.720 25.2 178.6 -89.0 133.9 15.1 41.1 4.0 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.4 -2,-0.4 2,-0.6 -0.988 23.3-143.7-131.9 142.1 12.3 38.8 5.2 65 65 A E E -EJ 14 70B 85 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.6 -0.951 20.1-166.6-101.3 120.8 8.7 39.6 5.9 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.6 -53,-0.2 -0.962 69.5 -30.5-117.5 115.0 7.5 37.6 8.9 67 67 A A T 3 S- 0 0 41 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.855 130.1 -43.6 45.7 41.7 3.8 37.4 9.6 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.458 117.8 112.7 91.4 -3.3 3.5 40.8 8.0 69 69 A H E < - J 0 66B 70 -3,-2.0 -3,-3.2 2,-0.0 2,-0.3 -0.925 59.4-137.5-112.5 125.6 6.5 42.4 9.7 70 70 A K E + J 0 65B 134 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.551 30.3 162.2 -84.9 137.7 9.7 43.4 7.8 71 71 A A E - J 0 64B 2 -7,-2.4 -7,-2.9 -2,-0.3 2,-0.4 -0.974 23.4-147.0-144.2 159.4 13.1 42.6 9.1 72 72 A I E + J 0 63B 73 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.977 39.6 102.7-129.0 143.4 16.6 42.4 7.8 73 73 A G E - 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