==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 14-FEB-11 3QPJ . 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) . 9787.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 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 . 25 12.6 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 . 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 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 0 4 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 90 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.2 -0.7 -4.3 -4.8 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.983 360.0-162.5-116.4 125.2 -0.4 -6.8 -1.9 3 3 A I E -A 197 0A 37 194,-3.1 194,-2.5 -2,-0.5 2,-0.1 -0.930 4.3-150.9-116.0 120.9 0.6 -10.3 -3.0 4 4 A T - 0 0 72 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.321 14.8-131.1 -82.2 172.4 0.1 -13.3 -0.7 5 5 A L S S+ 0 0 2 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.113 71.0 112.5-118.3 22.3 2.3 -16.4 -0.9 6 6 A W S S+ 0 0 204 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.834 94.7 16.5 -59.3 -32.9 -0.2 -19.3 -1.0 7 7 A K S S- 0 0 161 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.852 112.2 -64.6-131.1 170.0 1.0 -19.8 -4.5 8 8 A R - 0 0 97 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.331 50.8-120.6 -55.6 133.0 4.1 -18.7 -6.5 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.515 46.9 173.2 -80.0 79.1 4.0 -14.9 -6.9 10 10 A L E +D 23 0B 68 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.658 6.1 175.2 -91.0 139.9 4.1 -14.9 -10.7 11 11 A V E -D 22 0B 16 11,-2.9 11,-3.0 -2,-0.3 2,-0.4 -0.937 33.6-107.3-136.6 160.9 3.7 -11.7 -12.7 12 12 A T E -D 21 0B 93 -2,-0.3 55,-1.2 9,-0.2 2,-0.3 -0.755 39.5-174.9 -85.9 134.6 3.8 -10.7 -16.3 13 13 A I E -DE 20 66B 2 7,-3.1 7,-2.1 -2,-0.4 2,-0.5 -0.880 20.6-138.7-124.4 160.4 6.8 -8.7 -17.3 14 14 A K E +DE 19 65B 89 51,-2.3 51,-2.5 -2,-0.3 2,-0.4 -0.985 31.8 159.8-120.6 122.3 7.9 -7.0 -20.5 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.2 -2,-0.5 49,-0.1 -0.994 66.2 -5.5-144.4 132.1 11.6 -7.4 -21.5 16 16 A G T 3 S- 0 0 47 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.835 129.0 -56.8 54.6 35.7 13.3 -6.9 -24.9 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.492 117.0 111.0 75.9 4.6 9.9 -6.4 -26.5 18 18 A Q E < -D 15 0B 81 -3,-2.2 -3,-2.6 2,-0.0 2,-0.4 -0.874 63.6-132.6-115.1 145.9 8.6 -9.8 -25.2 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.794 34.0 168.9 -91.6 134.5 6.0 -10.7 -22.6 20 20 A K E -D 13 0B 28 -7,-2.1 -7,-3.1 -2,-0.4 2,-0.4 -0.961 35.5-119.2-140.9 156.6 7.1 -13.3 -20.1 21 21 A E E +D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.837 40.4 177.5 -92.7 134.8 5.8 -14.8 -16.8 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.9 -2,-0.4 2,-0.4 -0.983 27.9-119.5-143.8 155.6 8.3 -14.3 -14.0 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.1 -2,-0.3 2,-0.9 -0.775 20.8-131.1 -98.5 126.7 8.5 -15.0 -10.2 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.698 37.6-174.2 -75.8 109.3 9.0 -12.2 -7.7 25 25 A D > - 0 0 18 60,-2.7 3,-1.6 -2,-0.9 62,-0.3 -0.853 27.3-179.7-123.8 98.3 11.9 -13.7 -5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.656 85.8 62.1 -70.4 -14.7 13.3 -12.1 -2.7 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.505 86.8 90.9 -86.0 -5.9 15.8 -14.9 -2.3 28 28 A A < - 0 0 17 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.819 54.9-166.9 -97.0 123.4 17.4 -14.0 -5.7 29 29 A D S S+ 0 0 50 -2,-0.5 59,-0.8 57,-0.2 2,-0.2 0.831 79.0 37.7 -66.1 -32.8 20.3 -11.5 -5.7 30 30 A D S S- 0 0 46 57,-0.1 2,-0.5 58,-0.1 57,-0.2 -0.714 83.4-113.5-120.9 162.5 19.9 -11.3 -9.5 31 31 A T - 0 0 0 43,-0.5 45,-3.0 -2,-0.2 2,-0.5 -0.878 36.5-168.9 -96.4 129.7 17.2 -11.2 -12.1 32 32 A V E -gH 76 84B 7 52,-1.8 52,-3.1 -2,-0.5 2,-0.4 -0.978 5.3-174.9-131.9 120.9 17.5 -14.4 -14.3 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.4 -2,-0.5 3,-0.2 -0.890 29.4-105.8-120.6 143.3 15.6 -14.9 -17.5 34 34 A E - 0 0 79 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.106 68.4 -54.3 -55.8 162.2 15.3 -17.9 -19.8 35 35 A E S S+ 0 0 112 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.111 81.1 131.5 -49.6 127.4 17.2 -17.8 -23.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.956 56.3 -90.3-164.2 167.0 16.4 -14.8 -25.2 37 37 A S + 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.708 39.5 178.2 -87.8 137.9 18.1 -12.0 -27.1 38 38 A L - 0 0 19 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.973 29.2-108.4-134.3 152.6 19.1 -8.8 -25.4 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.426 71.7 24.3 -76.6 153.3 20.9 -5.7 -26.8 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.262 93.6 -34.9 98.4-177.5 24.5 -4.8 -25.9 41 41 A R - 0 0 93 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.407 54.9-171.1 -78.0 157.9 27.6 -6.4 -24.6 42 42 A W E -I 59 0B 132 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.956 11.6-154.3-143.7 163.7 27.5 -9.2 -22.1 43 43 A K E -I 58 0B 112 15,-1.3 15,-3.1 -2,-0.3 2,-0.1 -0.986 30.3-100.5-138.1 151.7 29.9 -11.2 -19.9 44 44 A P E +I 57 0B 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.379 40.2 175.5 -74.0 150.9 29.7 -14.7 -18.6 45 45 A K E -I 56 0B 69 11,-2.2 11,-3.1 -2,-0.1 2,-0.4 -0.981 22.5-139.4-147.6 149.6 28.7 -15.4 -15.0 46 46 A M E +I 55 0B 108 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.966 20.8 180.0-109.5 132.9 28.0 -18.5 -12.8 47 47 A I E +I 54 0B 20 7,-2.2 7,-2.8 -2,-0.4 2,-0.3 -0.954 10.6 169.7-127.1 153.0 25.1 -18.5 -10.4 48 48 A G E +I 53 0B 34 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.970 18.7 133.8-157.2 168.2 24.2 -21.4 -8.1 49 49 A G E > +I 52 0B 22 3,-1.9 3,-2.5 -2,-0.3 100,-0.1 -0.825 69.6 14.2-179.7-139.7 22.2 -22.9 -5.3 50 50 A I T 3 S+ 0 0 19 1,-0.3 101,-2.1 -2,-0.2 102,-0.6 -0.353 131.3 20.6 -58.1 130.5 20.3 -26.1 -4.8 51 51 A G T 3 S- 0 0 33 128,-0.2 -1,-0.3 100,-0.2 2,-0.2 0.360 121.9 -91.9 89.7 -5.8 21.2 -28.5 -7.6 52 52 A G E < -I 49 0B 27 -3,-2.5 -3,-1.9 100,-0.1 2,-0.3 -0.663 61.1 -33.0 106.0-157.3 24.4 -26.7 -8.4 53 53 A F E -I 48 0B 139 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.3 -0.718 38.0-163.2-111.1 153.9 25.5 -23.9 -10.8 54 54 A I E -I 47 0B 19 -7,-2.8 -7,-2.2 -2,-0.3 2,-0.4 -0.956 22.9-121.7-127.7 153.2 24.5 -22.7 -14.2 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.803 36.2 176.5 -92.7 136.4 26.3 -20.4 -16.6 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-2.2 -2,-0.4 2,-0.5 -0.872 31.3-115.0-133.2 165.2 24.5 -17.3 -17.7 57 57 A R E -IJ 44 77B 50 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.914 27.7-142.4-102.6 126.3 25.1 -14.2 -19.8 58 58 A Q E -IJ 43 76B 30 -15,-3.1 -15,-1.3 -2,-0.5 2,-0.4 -0.786 18.7-176.7 -93.5 116.8 25.1 -10.9 -17.8 59 59 A Y E -IJ 42 75B 12 16,-2.9 16,-2.8 -2,-0.6 3,-0.3 -0.933 12.3-149.7-108.8 136.1 23.6 -7.9 -19.6 60 60 A D E + 0 0 73 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.639 67.2 20.8-104.7 159.4 23.7 -4.5 -18.0 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.905 76.8 161.3 56.2 49.0 21.3 -1.5 -18.2 62 62 A I E - J 0 73B 9 11,-2.8 11,-2.0 -3,-0.3 2,-0.4 -0.869 33.4-136.5-101.8 132.8 18.3 -3.5 -19.4 63 63 A I E - J 0 72B 103 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.749 23.7-179.2 -89.9 131.9 14.8 -2.0 -19.0 64 64 A I E -EJ 15 71B 0 7,-2.8 7,-2.1 -2,-0.4 2,-0.6 -0.993 20.4-144.0-129.2 138.3 12.0 -4.3 -17.7 65 65 A E E -EJ 14 70B 75 -51,-2.5 -51,-2.3 -2,-0.4 2,-0.5 -0.914 20.9-178.3-101.3 122.9 8.4 -3.4 -17.2 66 66 A I E > -EJ 13 69B 0 3,-2.7 3,-2.4 -2,-0.6 -53,-0.2 -0.970 69.5 -28.2-125.9 111.8 6.9 -5.2 -14.1 67 67 A C T 3 S- 0 0 56 -55,-1.2 -1,-0.1 -2,-0.5 3,-0.1 0.877 126.9 -46.7 48.8 45.3 3.2 -4.7 -13.3 68 68 A G T 3 S+ 0 0 61 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.404 117.2 116.9 80.6 -4.0 3.3 -1.2 -14.9 69 69 A H E < - J 0 66B 69 -3,-2.4 -3,-2.7 2,-0.0 2,-0.3 -0.873 54.1-151.9-102.1 113.5 6.5 -0.3 -13.1 70 70 A K E + J 0 65B 162 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.614 23.5 166.7 -79.9 138.5 9.5 0.3 -15.4 71 71 A A E - J 0 64B 10 -7,-2.1 -7,-2.8 -2,-0.3 2,-0.4 -0.976 22.5-143.9-147.1 158.7 12.9 -0.4 -13.9 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.954 38.9 104.0-127.4 143.2 16.4 -0.7 -15.2 73 73 A G E - 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