==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 31-MAY-97 1JLD . COMPND 2 MOLECULE: HIV-2 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 2; . AUTHOR L.TONG . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9956.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.2 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 . 31 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 5.0 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 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 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 4 0 2 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 92 0, 0.0 198,-0.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 129.3 62.7 43.4 3.2 2 2 A Q E -A 198 0A 145 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.901 360.0-153.8-118.1 130.6 63.8 40.7 5.6 3 3 A F E -A 197 0A 37 194,-2.6 194,-1.9 -2,-0.4 2,-0.2 -0.952 2.5-156.1-113.3 121.4 61.4 38.5 7.5 4 4 A S - 0 0 70 -2,-0.5 3,-0.5 192,-0.2 192,-0.1 -0.522 24.8-129.2 -83.7 156.0 62.2 36.9 10.9 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 -2,-0.2 -1,-0.1 0.412 78.4 109.4-101.1 18.3 60.0 33.9 11.3 6 6 A W S S+ 0 0 192 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.878 91.6 25.6 -54.8 -40.1 58.7 34.6 14.7 7 7 A K S S- 0 0 149 -3,-0.5 0, 0.0 1,-0.0 0, 0.0 -0.766 110.7 -79.1-116.0 161.6 55.3 35.3 13.1 8 8 A R - 0 0 97 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.425 45.4-114.7 -62.6 137.8 54.1 33.8 9.8 9 9 A P + 0 0 3 0, 0.0 15,-3.1 0, 0.0 2,-0.4 -0.501 55.1 163.5 -77.6 86.2 55.5 35.6 6.7 10 10 A V E +D 23 0B 54 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.887 9.0 168.9-110.5 132.2 52.2 37.0 5.4 11 11 A V E -D 22 0B 20 11,-2.5 11,-2.6 -2,-0.4 2,-0.6 -0.873 35.3-106.6-135.9 169.8 51.8 39.9 2.9 12 12 A T E +D 21 0B 72 -2,-0.3 55,-0.6 9,-0.2 2,-0.3 -0.895 39.5 170.9-100.0 120.2 49.2 41.6 0.7 13 13 A A E -DE 20 66B 0 7,-2.4 7,-2.9 -2,-0.6 2,-0.6 -0.926 29.9-130.7-124.7 154.6 49.4 40.9 -3.0 14 14 A Y E -DE 19 65B 104 51,-2.3 51,-1.3 -2,-0.3 2,-0.7 -0.908 15.7-161.0-102.2 114.5 47.0 41.8 -5.8 15 15 A I E > S-DE 18 64B 0 3,-2.7 3,-2.4 -2,-0.6 49,-0.2 -0.858 85.0 -24.1 -95.3 116.2 46.1 38.9 -8.1 16 16 A E T 3 S- 0 0 83 47,-3.4 -1,-0.2 -2,-0.7 48,-0.1 0.823 131.0 -50.4 47.6 34.8 44.7 40.4 -11.3 17 17 A G T 3 S+ 0 0 42 46,-0.3 -1,-0.3 1,-0.3 47,-0.1 0.112 112.5 118.7 95.1 -17.1 43.9 43.5 -9.0 18 18 A Q E < -D 15 0B 68 -3,-2.4 -3,-2.7 1,-0.0 2,-0.3 -0.701 63.2-129.2 -81.7 124.0 42.1 41.7 -6.3 19 19 A P E +D 14 0B 82 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.527 35.6 164.5 -79.0 139.1 43.9 42.1 -2.9 20 20 A V E -D 13 0B 24 -7,-2.9 -7,-2.4 -2,-0.3 2,-0.4 -0.985 37.1-117.3-147.3 158.0 44.7 39.1 -0.8 21 21 A E E -D 12 0B 117 -2,-0.3 62,-0.5 -9,-0.2 2,-0.4 -0.802 37.8-179.6 -93.4 132.2 46.8 37.8 2.2 22 22 A V E -D 11 0B 0 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.5 -0.984 27.8-130.0-137.5 145.8 49.3 35.2 1.3 23 23 A L E -Df 10 84B 8 60,-2.7 62,-2.9 -2,-0.4 2,-0.8 -0.851 24.8-130.6 -92.6 123.2 51.8 33.2 3.2 24 24 A L E - f 0 85B 0 -15,-3.1 2,-0.6 -2,-0.5 62,-0.2 -0.721 33.5-167.1 -76.7 106.7 55.3 33.3 1.6 25 25 A D > + 0 0 0 60,-3.4 3,-1.7 -2,-0.8 62,-0.3 -0.792 30.7 178.7-110.3 98.7 56.0 29.5 1.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.2 1,-0.3 -1,-0.1 0.505 88.5 63.6 -71.1 0.9 59.6 28.1 0.8 27 27 A G T 3 S+ 0 0 14 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.240 87.4 80.8-110.5 14.7 57.9 24.7 1.5 28 28 A A < - 0 0 12 -3,-1.7 59,-4.1 57,-0.2 60,-0.3 -0.981 54.6-166.0-125.3 123.9 55.5 24.9 -1.4 29 29 A D S S+ 0 0 60 -2,-0.5 2,-0.3 57,-0.2 59,-0.2 0.737 81.8 38.3 -74.5 -26.8 56.5 24.0 -4.9 30 30 A D S S- 0 0 87 57,-0.1 2,-0.4 58,-0.1 57,-0.1 -0.845 79.3-121.7-125.4 160.5 53.3 25.6 -6.1 31 31 A S - 0 0 1 43,-0.4 45,-1.6 -2,-0.3 2,-0.4 -0.884 27.5-177.0-105.6 133.4 51.0 28.6 -5.3 32 32 A I E -gH 76 84B 8 52,-1.5 52,-3.0 -2,-0.4 2,-0.3 -0.997 2.9-177.7-136.9 130.8 47.4 28.1 -4.4 33 33 A V E -g 77 0B 0 43,-2.4 45,-2.4 -2,-0.4 2,-0.3 -0.891 9.8-151.9-125.4 152.2 44.7 30.7 -3.6 34 34 A A + 0 0 27 -2,-0.3 45,-0.1 43,-0.2 3,-0.1 -0.832 65.8 21.8-122.2 158.5 41.2 30.4 -2.6 35 35 A G S S+ 0 0 83 -2,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.881 86.3 108.3 51.8 54.3 38.1 32.6 -3.1 36 36 A I - 0 0 19 -3,-0.2 2,-0.6 -16,-0.0 -1,-0.1 -0.981 65.5-125.4-148.8 138.7 39.0 34.7 -6.1 37 37 A E + 0 0 125 -2,-0.3 3,-0.1 1,-0.2 -3,-0.0 -0.815 30.7 169.2 -90.9 130.1 37.6 34.4 -9.5 38 38 A L - 0 0 31 -2,-0.6 2,-0.2 1,-0.4 3,-0.2 0.504 46.9-107.5-107.9 -9.2 40.3 33.9 -12.1 39 39 A G - 0 0 27 1,-0.1 -1,-0.4 20,-0.0 3,-0.1 -0.674 35.8 -63.8 116.8-170.4 38.1 33.0 -15.1 40 40 A N S S+ 0 0 155 -2,-0.2 2,-1.6 1,-0.1 -1,-0.1 0.602 97.6 94.4 -95.5 -17.9 37.1 30.1 -17.3 41 41 A N + 0 0 147 -3,-0.2 19,-0.4 19,-0.0 2,-0.2 -0.497 63.0 112.4 -83.0 71.8 40.5 29.3 -18.8 42 42 A Y - 0 0 79 -2,-1.6 17,-0.2 17,-0.1 34,-0.0 -0.770 53.8-126.0-135.9-178.9 41.9 26.6 -16.6 43 43 A S E -I 58 0B 56 15,-0.7 15,-2.5 -2,-0.2 2,-0.3 -0.984 27.7-118.7-132.1 131.3 43.0 23.1 -16.0 44 44 A P E +I 57 0B 98 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.508 38.7 177.3 -63.8 129.5 42.1 20.7 -13.5 45 45 A K E -I 56 0B 97 11,-1.9 11,-3.3 -2,-0.3 2,-0.4 -0.947 22.9-137.4-133.2 150.1 45.1 19.7 -11.5 46 46 A I E -I 55 0B 110 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 26.4-165.5-116.1 126.1 45.3 17.4 -8.4 47 47 A V E -I 54 0B 24 7,-4.0 7,-2.9 -2,-0.4 2,-0.3 -0.891 10.4-141.2-124.6 149.2 47.4 18.4 -5.6 48 48 A G E +I 53 0B 54 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.804 19.9 161.4-114.7 146.6 49.1 17.0 -2.4 49 49 A G - 0 0 23 3,-1.0 102,-0.1 101,-0.3 100,-0.1 -0.718 59.7 -82.0-138.9-176.2 49.7 18.2 1.1 50 50 A I S S+ 0 0 19 -2,-0.2 103,-0.1 1,-0.2 101,-0.1 0.955 131.0 46.5 -55.2 -51.6 50.6 16.6 4.5 51 51 A G S S- 0 0 22 101,-0.5 2,-0.3 99,-0.5 100,-0.3 0.929 120.1 -91.5 -58.3 -61.2 46.9 15.9 4.8 52 52 A G - 0 0 18 98,-2.2 -3,-1.0 100,-0.2 100,-0.2 -0.984 57.4 -24.6 171.0-160.0 46.1 14.6 1.4 53 53 A F E -I 48 0B 162 -2,-0.3 2,-0.3 98,-0.2 -5,-0.3 -0.396 41.6-178.4 -83.5 159.5 45.0 15.4 -2.1 54 54 A I E -I 47 0B 22 -7,-2.9 -7,-4.0 -2,-0.1 2,-0.5 -0.990 23.3-127.8-151.2 146.3 43.0 18.2 -3.4 55 55 A N E -I 46 0B 117 -2,-0.3 24,-0.4 -9,-0.2 -9,-0.2 -0.835 31.3-179.0-100.5 138.5 41.7 19.2 -6.8 56 56 A T E -I 45 0B 7 -11,-3.3 -11,-1.9 -2,-0.5 2,-0.5 -0.729 30.2-119.8-124.4 169.9 42.4 22.6 -8.0 57 57 A K E -IJ 44 77B 78 20,-1.4 20,-2.5 -2,-0.2 2,-0.7 -0.980 35.5-137.7-112.6 125.2 41.7 24.8 -11.1 58 58 A E E -IJ 43 76B 39 -15,-2.5 -15,-0.7 -2,-0.5 2,-0.3 -0.780 19.2-171.5-103.3 109.1 45.0 25.8 -12.7 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.2 -2,-0.7 2,-0.3 -0.697 6.1-161.6 -96.6 137.1 45.6 29.4 -14.1 60 60 A K E + 0 0 111 -19,-0.4 14,-0.2 -2,-0.3 13,-0.1 -0.852 66.1 19.0-114.0 154.6 48.7 30.4 -16.1 61 61 A N E S+ 0 0 110 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.823 78.6 175.0 57.5 38.6 50.2 33.7 -16.9 62 62 A V E - J 0 73B 4 11,-2.6 11,-1.6 -3,-0.2 2,-0.6 -0.567 32.5-121.9 -79.7 125.3 48.5 35.4 -13.9 63 63 A E E - J 0 72B 69 -2,-0.4 -47,-3.4 9,-0.2 2,-0.4 -0.585 36.7-178.1 -70.6 117.4 49.3 39.1 -13.2 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.5 -2,-0.6 2,-0.4 -0.932 18.3-169.1-119.7 142.0 50.6 39.4 -9.7 65 65 A E E +EJ 14 70B 55 -51,-1.3 -51,-2.3 -2,-0.4 2,-0.3 -0.995 25.3 152.0-129.9 115.8 51.8 42.4 -7.7 66 66 A V E > +EJ 13 69B 3 3,-3.1 3,-1.1 -2,-0.4 -53,-0.2 -0.993 60.8 0.4-148.0 140.2 53.5 41.7 -4.5 67 67 A L T 3 S- 0 0 42 -55,-0.6 -1,-0.1 -2,-0.3 3,-0.1 0.898 128.3 -54.5 50.1 51.4 56.1 43.4 -2.4 68 68 A N T 3 S+ 0 0 179 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.777 118.7 114.8 55.3 27.1 56.4 46.5 -4.9 69 69 A K E < - J 0 66B 86 -3,-1.1 -3,-3.1 2,-0.0 2,-0.5 -0.989 60.4-142.4-138.6 141.0 57.1 44.0 -7.5 70 70 A K E + J 0 65B 143 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.851 31.1 155.7-101.3 120.0 55.3 42.7 -10.7 71 71 A V E - J 0 64B 17 -7,-2.5 -7,-2.5 -2,-0.5 2,-0.3 -0.826 28.9-145.0-135.9 171.0 55.4 39.0 -11.7 72 72 A R E + J 0 63B 125 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.978 36.4 134.9-136.5 127.7 53.4 36.5 -13.8 73 73 A A E - J 0 62B 14 -11,-1.6 -11,-2.6 -2,-0.3 2,-0.5 -0.889 54.3 -64.1-155.7-172.9 53.0 33.0 -12.9 74 74 A T E - 0 0 38 -2,-0.3 -43,-0.4 -14,-0.2 2,-0.4 -0.711 42.9-172.9 -84.7 124.5 50.8 29.9 -12.4 75 75 A I E - J 0 59B 0 -16,-2.2 -16,-2.6 -2,-0.5 2,-0.4 -0.925 7.8-155.8-111.5 136.0 48.2 30.3 -9.7 76 76 A M E -gJ 32 58B 8 -45,-1.6 -43,-2.4 -2,-0.4 2,-0.4 -0.865 10.8-142.0-106.9 157.8 46.1 27.3 -8.7 77 77 A T E +gJ 33 57B 17 -20,-2.5 -20,-1.4 -2,-0.4 2,-0.3 -0.926 38.0 101.9-123.9 137.9 42.7 27.8 -7.2 78 78 A G - 0 0 16 -45,-2.4 2,-1.7 -2,-0.4 -22,-0.1 -0.993 68.4 -40.5 177.6-178.2 41.1 25.8 -4.4 79 79 A D + 0 0 147 -24,-0.4 72,-0.4 -2,-0.3 -45,-0.1 -0.562 66.7 149.8 -72.7 90.8 40.0 24.9 -0.9 80 80 A T - 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