==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-DEC-96 6UPJ . COMPND 2 MOLECULE: HIV-2 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 2; . AUTHOR K.D.WATENPAUGH,A.M.MULICHAK,B.C.FINZEL . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10041.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 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 . 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 . 28 14.1 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 . 8 4.0 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 1 0 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 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 1 3 0 0 2 2 1 1 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 1 1 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 91 0, 0.0 198,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 174.3 21.4 26.2 22.3 2 2 A Q E -A 198 0A 106 196,-0.2 2,-0.7 194,-0.0 196,-0.2 -0.982 360.0-157.0-125.3 129.1 19.9 25.3 19.0 3 3 A F E -A 197 0A 39 194,-2.1 194,-1.7 -2,-0.4 5,-0.0 -0.923 3.9-160.9-106.5 110.1 17.3 22.6 18.4 4 4 A S - 0 0 60 -2,-0.7 -1,-0.1 192,-0.2 190,-0.1 0.436 24.4-137.5 -69.1 -5.3 17.4 21.5 14.7 5 5 A L S S+ 0 0 3 2,-0.2 186,-0.2 1,-0.2 -1,-0.1 0.581 72.8 117.8 59.4 8.2 13.9 20.0 14.9 6 6 A W S S+ 0 0 191 1,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.763 86.6 20.7 -74.4 -21.4 15.1 16.9 13.0 7 7 A K S S- 0 0 134 3,-0.0 -2,-0.2 180,-0.0 -1,-0.1 -0.921 112.7 -67.0-138.1 161.4 14.2 14.9 16.1 8 8 A R - 0 0 84 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.267 46.5-123.6 -55.9 124.2 11.9 15.7 19.1 9 9 A P + 0 0 4 0, 0.0 15,-2.1 0, 0.0 2,-0.3 -0.482 50.4 165.6 -70.9 79.6 13.2 18.5 21.2 10 10 A V E +D 23 0B 63 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.680 4.9 157.8 -98.4 156.6 13.3 16.5 24.4 11 11 A V E -D 22 0B 31 11,-1.6 11,-2.6 -2,-0.3 2,-0.4 -0.981 38.8 -94.0-167.3 168.1 15.1 17.5 27.6 12 12 A T E +D 21 0B 59 -2,-0.3 55,-0.6 9,-0.2 2,-0.3 -0.821 36.8 175.1 -99.8 134.0 15.4 17.1 31.4 13 13 A A E -DE 20 66B 0 7,-2.5 7,-2.6 -2,-0.4 2,-0.5 -0.892 24.0-137.0-131.2 156.7 13.6 19.4 33.9 14 14 A Y E -DE 19 65B 97 51,-1.9 51,-1.5 -2,-0.3 2,-0.8 -0.971 9.3-158.7-121.7 115.1 13.3 19.3 37.6 15 15 A I E > S-DE 18 64B 0 3,-2.4 3,-2.4 -2,-0.5 49,-0.2 -0.861 85.2 -28.6 -90.9 108.0 9.8 20.1 39.0 16 16 A E T 3 S- 0 0 74 47,-2.2 -1,-0.2 -2,-0.8 48,-0.1 0.870 133.3 -40.2 49.6 38.6 10.6 21.1 42.6 17 17 A G T 3 S+ 0 0 57 1,-0.2 -1,-0.3 -3,-0.2 47,-0.1 0.240 112.9 119.9 98.8 -11.2 13.7 18.9 42.6 18 18 A Q E < -D 15 0B 64 -3,-2.4 -3,-2.4 1,-0.0 2,-0.3 -0.762 58.7-134.4 -94.4 119.5 12.1 16.0 40.6 19 19 A P E +D 14 0B 89 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.560 34.0 161.6 -76.1 129.9 13.7 15.0 37.3 20 20 A V E -D 13 0B 21 -7,-2.6 -7,-2.5 -2,-0.3 2,-0.4 -0.953 36.2-119.5-141.6 158.5 11.3 14.4 34.4 21 21 A E E +D 12 0B 115 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.882 36.6 177.2-102.0 134.1 11.7 14.3 30.6 22 22 A V E -D 11 0B 2 -11,-2.6 -11,-1.6 -2,-0.4 2,-0.5 -0.967 28.0-132.9-139.4 155.0 9.7 16.8 28.5 23 23 A L E -Df 10 84B 3 60,-1.8 62,-1.4 -2,-0.3 2,-0.6 -0.929 29.5-123.4-108.3 123.5 9.1 17.9 24.9 24 24 A L E - f 0 85B 0 -15,-2.1 2,-0.6 -2,-0.5 62,-0.2 -0.568 30.7-164.7 -70.1 112.6 9.2 21.6 24.2 25 25 A D > - 0 0 17 60,-2.1 3,-0.6 -2,-0.6 62,-0.3 -0.877 18.5-176.0-108.7 109.8 5.8 22.4 22.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.2 1,-0.2 -1,-0.1 0.515 83.1 57.2 -80.7 -2.4 5.4 25.8 20.7 27 27 A G T 3 S+ 0 0 11 96,-0.1 2,-0.3 81,-0.1 -1,-0.2 0.617 89.9 83.6-101.6 -13.4 1.8 25.2 19.9 28 28 A A < - 0 0 21 -3,-0.6 59,-2.4 57,-0.1 60,-0.1 -0.662 60.7-155.3 -91.3 147.4 0.5 24.7 23.5 29 29 A D S S+ 0 0 70 -2,-0.3 59,-0.9 57,-0.2 2,-0.2 0.757 76.5 32.0 -91.2 -27.6 -0.4 27.6 25.8 30 30 A D S S- 0 0 66 57,-0.1 2,-0.4 58,-0.1 57,-0.2 -0.590 79.8-108.1-119.6-175.5 0.1 25.7 29.1 31 31 A S - 0 0 1 43,-0.3 45,-3.2 -2,-0.2 2,-0.4 -0.965 25.9-175.2-124.8 129.9 2.3 22.9 30.6 32 32 A I E +gH 76 84B 10 52,-1.1 52,-2.6 -2,-0.4 2,-0.3 -0.985 5.3 173.5-127.3 133.4 1.2 19.3 31.5 33 33 A V E -g 77 0B 2 43,-2.1 45,-1.4 -2,-0.4 2,-0.3 -0.981 17.6-144.7-137.8 142.6 3.3 16.6 33.2 34 34 A A S S+ 0 0 28 -2,-0.3 45,-0.1 43,-0.2 49,-0.0 -0.819 75.0 35.4-107.7 154.2 2.4 13.1 34.6 35 35 A G S S+ 0 0 79 -2,-0.3 2,-0.4 43,-0.2 -1,-0.2 0.697 84.7 121.6 85.2 16.4 3.9 11.4 37.6 36 36 A I - 0 0 19 -3,-0.3 2,-0.4 42,-0.1 -1,-0.2 -0.943 38.6-169.1-124.7 144.3 4.3 14.4 39.9 37 37 A E - 0 0 169 -2,-0.4 2,-0.3 40,-0.0 0, 0.0 -0.964 16.6-178.4-120.7 136.1 3.0 15.3 43.4 38 38 A L - 0 0 25 -2,-0.4 24,-0.0 2,-0.1 -22,-0.0 -0.951 33.8-143.2-139.3 160.6 3.3 18.8 44.9 39 39 A G + 0 0 81 -2,-0.3 3,-0.1 2,-0.0 -1,-0.1 0.377 67.6 107.0 -99.2 -0.3 2.5 20.9 48.0 40 40 A N S S- 0 0 33 1,-0.1 -2,-0.1 0, 0.0 21,-0.1 -0.150 83.2 -84.6 -69.8 173.6 1.7 24.2 46.3 41 41 A N + 0 0 92 19,-0.3 19,-1.6 1,-0.0 2,-0.3 -0.423 56.9 172.6 -74.5 160.9 -1.9 25.4 46.1 42 42 A Y E -I 59 0B 126 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.919 25.6-150.8-157.0 179.0 -4.0 24.0 43.3 43 43 A S E -I 58 0B 68 15,-0.9 15,-2.5 -2,-0.3 2,-0.1 -0.943 34.3-101.8-156.9 143.1 -7.5 23.8 41.7 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.426 46.2 171.0 -66.1 153.0 -9.1 21.1 39.5 45 45 A K E -I 56 0B 75 11,-2.0 11,-2.8 -2,-0.1 2,-0.5 -0.986 30.4-135.1-167.1 147.6 -9.3 21.7 35.8 46 46 A I E -I 55 0B 103 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.919 22.9-161.0-109.7 127.6 -10.2 20.0 32.5 47 47 A V E -I 54 0B 14 7,-1.9 7,-1.8 -2,-0.5 2,-0.6 -0.821 13.4-131.5-108.4 152.8 -7.9 20.6 29.4 48 48 A G E -I 53 0B 54 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.898 25.8-174.9-105.6 121.5 -8.6 20.1 25.8 49 49 A G - 0 0 22 3,-2.2 102,-0.1 -2,-0.6 4,-0.0 -0.344 43.8 -94.5 -98.9-171.1 -6.2 18.1 23.7 50 50 A I S S+ 0 0 43 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.770 126.7 36.8 -74.0 -29.7 -6.1 17.4 20.0 51 51 A G S S- 0 0 30 99,-2.7 102,-0.3 1,-0.4 100,-0.3 0.778 128.7 -67.7 -93.0 -30.0 -7.9 14.1 20.6 52 52 A G - 0 0 25 98,-1.1 -3,-2.2 100,-0.2 -1,-0.4 -0.956 66.4 -42.5 165.2-168.9 -10.3 15.1 23.4 53 53 A F E -I 48 0B 158 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.515 39.9-174.9 -91.5 145.5 -10.4 16.2 27.1 54 54 A I E -I 47 0B 34 -7,-1.8 -7,-1.9 -2,-0.2 2,-0.4 -0.912 27.6-109.1-131.2 164.2 -8.6 14.9 30.2 55 55 A N E +I 46 0B 126 -2,-0.3 24,-0.6 -9,-0.2 2,-0.2 -0.808 42.4 168.4 -94.0 135.5 -8.8 15.7 33.9 56 56 A T E -IJ 45 78B 12 -11,-2.8 -11,-2.0 -2,-0.4 2,-0.4 -0.794 32.6-129.1-137.9 176.1 -6.0 17.6 35.6 57 57 A L E -IJ 44 77B 45 20,-2.0 20,-2.3 -2,-0.2 2,-0.5 -0.960 23.9-145.6-124.2 139.7 -4.9 19.4 38.7 58 58 A E E -IJ 43 76B 31 -15,-2.5 -15,-0.9 -2,-0.4 2,-0.3 -0.933 13.6-170.3-118.3 117.2 -3.4 22.9 38.4 59 59 A Y E -IJ 42 75B 16 16,-2.4 16,-1.8 -2,-0.5 2,-0.3 -0.743 7.7-151.2 -99.9 152.1 -0.6 24.1 40.8 60 60 A K E + 0 0 80 -19,-1.6 -19,-0.3 -2,-0.3 14,-0.2 -0.800 68.6 23.1-122.9 156.7 0.7 27.6 41.1 61 61 A N E S+ 0 0 102 -2,-0.3 2,-0.6 1,-0.2 13,-0.2 0.783 76.1 167.0 62.2 34.3 4.0 29.1 42.0 62 62 A V E - J 0 73B 0 11,-2.6 11,-2.7 -3,-0.2 2,-0.4 -0.682 33.4-132.6 -86.9 119.9 5.9 25.9 41.1 63 63 A E E - J 0 72B 56 -2,-0.6 -47,-2.2 9,-0.2 2,-0.3 -0.542 27.7-172.2 -72.8 126.9 9.6 26.3 40.9 64 64 A I E -EJ 15 71B 0 7,-2.8 7,-2.1 -2,-0.4 2,-0.5 -0.872 15.1-158.5-121.0 145.5 11.1 24.8 37.7 65 65 A E E +EJ 14 70B 60 -51,-1.5 -51,-1.9 -2,-0.3 2,-0.3 -0.962 26.2 154.6-126.4 116.2 14.7 24.2 36.6 66 66 A V E > -EJ 13 69B 1 3,-2.2 3,-2.2 -2,-0.5 -53,-0.1 -0.999 64.7 -2.4-144.5 136.7 15.3 23.8 32.9 67 67 A L T 3 S- 0 0 35 -55,-0.6 3,-0.1 -2,-0.3 -54,-0.1 0.711 128.9 -57.9 55.5 27.2 18.3 24.4 30.7 68 68 A N T 3 S+ 0 0 156 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.625 116.7 113.4 76.0 21.9 20.2 25.7 33.7 69 69 A K E < - J 0 66B 63 -3,-2.2 -3,-2.2 2,-0.0 2,-0.4 -0.887 54.7-148.0-121.0 148.8 17.5 28.4 34.3 70 70 A K E + J 0 65B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.950 21.9 167.5-119.8 139.1 15.1 28.6 37.2 71 71 A V E - J 0 64B 24 -7,-2.1 -7,-2.8 -2,-0.4 2,-0.7 -0.943 37.1-124.0-143.1 162.0 11.6 30.0 37.0 72 72 A R E + J 0 63B 144 -2,-0.3 -9,-0.2 -9,-0.2 2,-0.2 -0.912 49.4 168.1-109.0 101.2 8.4 30.2 39.1 73 73 A A E - 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