==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-JAN-11 3QIH . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR I.LINDEMANN,A.HEINE,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9762.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 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 . 20 10.1 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 . 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 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 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 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 79 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 162.8 0.1 3.7 -5.2 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.981 360.0-163.1-113.5 124.8 -0.0 6.2 -2.4 3 3 A I E -A 197 0A 33 194,-3.2 194,-2.7 -2,-0.5 2,-0.1 -0.934 5.5-151.4-113.4 119.6 -0.9 9.7 -3.4 4 4 A T - 0 0 64 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.290 13.9-132.4 -79.5 172.3 -0.2 12.6 -1.0 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.123 71.5 112.1-119.5 20.1 -2.3 15.7 -1.0 6 6 A W S S+ 0 0 186 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.847 94.5 15.6 -60.4 -35.2 0.3 18.5 -1.0 7 7 A K S S- 0 0 168 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.818 112.7 -63.0-127.8 173.7 -0.9 19.3 -4.5 8 8 A R - 0 0 89 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.334 51.4-120.8 -56.2 131.5 -4.0 18.4 -6.4 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.490 47.8 170.1 -79.2 76.0 -4.2 14.6 -7.0 10 10 A L E +D 23 0B 70 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.717 5.4 175.2 -89.7 136.3 -4.2 14.7 -10.7 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.8 -2,-0.4 2,-0.4 -0.917 33.8-103.8-134.6 162.1 -3.8 11.5 -12.7 12 12 A T E -D 21 0B 90 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.726 39.0-174.1 -84.0 134.4 -3.9 10.4 -16.3 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.2 -2,-0.4 2,-0.5 -0.900 18.6-143.3-122.8 156.8 -7.0 8.6 -17.4 14 14 A K E +DE 19 65B 109 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.992 30.3 160.4-119.8 124.8 -8.0 6.8 -20.6 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.3 -2,-0.5 49,-0.1 -0.988 64.9 -5.6-147.1 130.5 -11.6 7.2 -21.7 16 16 A G T 3 S- 0 0 50 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.817 128.9 -56.0 56.4 32.8 -13.2 6.7 -25.1 17 17 A G T 3 S+ 0 0 67 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.517 117.3 112.1 79.3 5.8 -9.8 6.2 -26.7 18 18 A Q E < -D 15 0B 76 -3,-2.3 -3,-2.6 2,-0.0 2,-0.5 -0.837 62.9-133.7-113.9 148.6 -8.6 9.5 -25.3 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.856 34.3 165.8 -96.6 134.7 -6.0 10.5 -22.7 20 20 A K E -D 13 0B 32 -7,-2.2 -7,-3.0 -2,-0.5 2,-0.4 -0.951 36.1-119.4-141.0 160.0 -7.1 13.1 -20.2 21 21 A E E +D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.877 38.5 178.2 -98.0 135.5 -6.0 14.5 -16.9 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.8 -2,-0.4 2,-0.5 -0.975 27.4-120.0-141.5 156.2 -8.4 14.2 -14.1 23 23 A L E -Df 10 84B 2 60,-3.0 62,-3.0 -2,-0.3 2,-0.8 -0.802 21.0-131.3 -98.8 125.8 -8.7 14.9 -10.4 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.698 36.0-174.9 -74.2 111.0 -9.3 12.1 -7.8 25 25 A D > + 0 0 20 60,-2.7 3,-1.5 -2,-0.8 62,-0.3 -0.852 26.1 179.6-124.4 97.5 -12.1 13.7 -5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.682 85.8 61.8 -70.6 -16.7 -13.5 12.1 -2.8 27 27 A G T 3 S+ 0 0 14 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.550 88.6 86.6 -82.3 -9.1 -16.0 14.9 -2.4 28 28 A A < - 0 0 19 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.822 57.3-165.6 -95.5 124.3 -17.6 14.1 -5.7 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.866 77.5 39.1 -65.8 -37.1 -20.4 11.5 -5.8 30 30 A D S S- 0 0 42 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.692 81.6-115.3-119.3 163.2 -20.1 11.3 -9.6 31 31 A T - 0 0 1 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.860 32.7-173.1-100.6 128.2 -17.5 11.4 -12.3 32 32 A V E -gH 76 84B 5 52,-1.7 52,-3.1 -2,-0.5 2,-0.3 -0.988 2.4-174.8-130.6 125.8 -17.7 14.4 -14.6 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.885 30.3-102.2-120.9 148.5 -15.6 14.9 -17.8 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.117 67.9 -56.3 -59.1 163.0 -15.3 17.8 -20.2 35 35 A E S S+ 0 0 104 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.145 79.3 135.4 -50.7 127.9 -17.1 17.6 -23.5 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.956 56.8 -86.9-164.1 161.5 -16.2 14.5 -25.5 37 37 A S + 0 0 104 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.611 44.4 174.2 -77.1 132.8 -17.9 11.8 -27.6 38 38 A L - 0 0 21 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.982 28.2-112.7-135.0 151.4 -19.1 8.7 -25.7 39 39 A P + 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.413 67.9 28.1 -80.0 155.1 -21.1 5.7 -27.0 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.209 92.7 -39.5 98.7 177.7 -24.7 4.8 -26.0 41 41 A R - 0 0 91 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.372 55.3-165.1 -73.3 158.6 -27.9 6.5 -24.9 42 42 A W E -I 59 0B 127 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.944 10.9-156.0-139.4 162.7 -27.7 9.4 -22.4 43 43 A K E -I 58 0B 114 15,-1.2 15,-3.1 -2,-0.3 2,-0.1 -0.983 30.4-103.3-136.2 151.0 -30.1 11.3 -20.2 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.395 39.1 175.7 -76.5 151.6 -29.7 14.8 -18.8 45 45 A K E -I 56 0B 73 11,-2.1 11,-3.0 -2,-0.1 2,-0.5 -0.979 23.8-136.5-147.8 152.0 -28.7 15.5 -15.2 46 46 A M E -I 55 0B 98 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.958 19.4-170.4-110.1 133.4 -28.0 18.5 -13.1 47 47 A I E -I 54 0B 18 7,-2.4 7,-2.5 -2,-0.5 2,-0.3 -0.984 8.1-164.8-124.4 139.5 -25.0 18.4 -10.7 48 48 A G E +I 53 0B 40 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.782 23.8 130.2-123.7 161.1 -24.3 21.1 -8.2 49 49 A G E > -I 52 0B 28 3,-1.7 3,-1.5 -2,-0.3 2,-0.2 -0.833 68.1 -11.8-169.1-148.4 -21.7 22.4 -5.9 50 50 A I T 3 S+ 0 0 28 -2,-0.3 101,-1.6 1,-0.2 102,-0.6 -0.475 131.1 25.8 -66.2 135.9 -20.1 25.7 -5.1 51 51 A G T 3 S- 0 0 33 100,-0.2 2,-0.3 -2,-0.2 102,-0.3 0.157 122.2 -90.5 94.8 -19.2 -21.3 28.3 -7.6 52 52 A G E < -I 49 0B 25 -3,-1.5 -3,-1.7 100,-0.2 99,-0.3 -0.857 64.1 -29.4 116.8-150.3 -24.5 26.4 -8.4 53 53 A F E -I 48 0B 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.752 37.0-161.2-114.2 152.1 -25.4 23.7 -10.9 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.953 24.5-120.4-123.9 152.7 -24.4 22.6 -14.4 55 55 A K E +I 46 0B 139 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.773 37.8 175.3 -89.7 133.1 -26.3 20.5 -16.9 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.855 31.6-116.2-131.7 165.1 -24.6 17.3 -18.0 57 57 A R E -IJ 44 77B 58 20,-2.7 20,-2.4 -2,-0.3 2,-0.6 -0.920 27.6-140.8-103.6 128.8 -25.2 14.2 -20.1 58 58 A Q E -IJ 43 76B 30 -15,-3.1 -15,-1.2 -2,-0.5 2,-0.4 -0.817 19.5-176.9 -95.4 118.0 -25.3 10.9 -18.2 59 59 A Y E -IJ 42 75B 14 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.929 12.9-149.0-110.5 136.6 -23.7 7.9 -20.0 60 60 A D E + 0 0 75 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.661 66.6 20.7-106.0 159.6 -23.8 4.5 -18.4 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.885 76.6 162.6 56.8 46.3 -21.4 1.5 -18.6 62 62 A I E - J 0 73B 8 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.828 33.2-135.8 -97.7 131.9 -18.4 3.5 -19.7 63 63 A I E + J 0 72B 110 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.729 26.3 176.8 -88.4 131.9 -15.0 2.0 -19.3 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.4 -2,-0.4 2,-0.6 -0.989 23.7-145.6-130.6 142.7 -12.2 4.2 -17.9 65 65 A E E -EJ 14 70B 62 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.956 20.1-166.0-105.1 120.9 -8.6 3.4 -17.1 66 66 A I E > -EJ 13 69B 0 3,-3.1 3,-2.3 -2,-0.6 -53,-0.2 -0.930 68.9 -30.8-114.3 113.1 -7.6 5.4 -14.1 67 67 A C T 3 S- 0 0 56 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.871 129.5 -44.0 49.0 39.4 -3.9 5.5 -13.3 68 68 A G T 3 S+ 0 0 53 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.449 116.9 112.0 89.2 0.9 -3.6 2.0 -14.9 69 69 A H E < - J 0 66B 68 -3,-2.3 -3,-3.1 2,-0.0 2,-0.3 -0.937 60.7-136.4-112.9 124.2 -6.7 0.5 -13.2 70 70 A K E + J 0 65B 150 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.567 31.6 162.2 -82.2 137.6 -9.7 -0.4 -15.3 71 71 A A E - J 0 64B 10 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.4 -0.954 23.8-147.3-145.6 162.2 -13.2 0.4 -14.0 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.991 38.4 105.6-132.7 142.5 -16.6 0.7 -15.5 73 73 A G E - 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