==== 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 02-MAR-09 3GGU . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR K.G.SASKOVA,J.BRYNDA,P.REZACOVA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10307.0 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 . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 27 13.6 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 . 9 4.5 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 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 2 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 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 2 2 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,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 148.9 -27.6 31.1 24.8 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.971 360.0-163.7-112.8 131.6 -25.4 31.3 27.8 3 3 A I E -A 197 0A 38 194,-2.7 194,-2.5 -2,-0.4 2,-0.1 -0.968 6.8-152.8-119.1 113.7 -24.1 28.0 29.3 4 4 A T - 0 0 65 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.344 15.0-130.9 -76.4 170.5 -22.7 28.1 32.9 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.148 73.9 109.0-117.9 19.4 -20.1 25.5 33.9 6 6 A W S S+ 0 0 187 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.832 92.8 27.4 -62.1 -30.9 -21.4 24.2 37.2 7 7 A Q S S- 0 0 136 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.830 111.3 -74.8-124.6 163.2 -22.1 21.0 35.3 8 8 A R - 0 0 106 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.381 49.9-119.2 -57.3 132.9 -20.5 19.5 32.1 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.477 47.6 171.6 -80.2 73.4 -21.8 21.5 29.1 10 10 A I E -D 23 0B 75 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.625 7.7-177.1 -86.4 141.1 -23.5 18.7 27.3 11 11 A V E -D 22 0B 18 11,-2.9 11,-2.2 -2,-0.3 2,-0.4 -0.926 26.9-113.2-136.5 158.2 -25.7 19.4 24.3 12 12 A T E -D 21 0B 97 -2,-0.3 55,-0.5 9,-0.2 2,-0.3 -0.756 35.7-173.7 -94.8 134.4 -27.9 17.3 22.0 13 13 A V E -DE 20 66B 3 7,-3.1 7,-2.5 -2,-0.4 2,-0.5 -0.920 20.7-150.6-126.3 154.1 -26.8 17.0 18.4 14 14 A K E +DE 19 65B 90 51,-1.8 51,-2.2 -2,-0.3 2,-0.4 -0.983 22.9 173.3-119.0 119.4 -28.2 15.5 15.2 15 15 A I E > -DE 18 64B 0 3,-2.8 3,-1.8 -2,-0.5 49,-0.2 -0.975 66.9 -21.4-131.8 124.1 -25.6 14.2 12.7 16 16 A E T 3 S- 0 0 60 47,-0.6 -1,-0.1 -2,-0.4 21,-0.1 0.916 129.0 -47.3 42.0 55.1 -26.3 12.2 9.5 17 17 A G T 3 S+ 0 0 62 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.385 116.5 115.7 77.8 -0.0 -29.8 11.2 10.9 18 18 A Q E < -D 15 0B 50 -3,-1.8 -3,-2.8 19,-0.1 2,-0.5 -0.835 57.5-141.1-110.4 138.8 -28.4 10.2 14.3 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.830 34.6 154.4-100.6 130.0 -29.1 11.7 17.6 20 20 A K E -D 13 0B 53 -7,-2.5 -7,-3.1 -2,-0.5 2,-0.3 -0.895 35.8-127.5-143.7 169.1 -26.2 11.9 20.1 21 21 A E E +D 12 0B 125 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.944 29.7 176.1-120.6 150.9 -25.1 14.0 23.0 22 22 A A E -D 11 0B 2 -11,-2.2 -11,-2.9 -2,-0.3 2,-0.5 -0.977 30.6-109.4-153.3 158.9 -21.7 15.7 23.3 23 23 A L E -Df 10 84B 4 60,-2.7 62,-3.3 -2,-0.3 2,-0.8 -0.789 27.2-127.1 -95.7 125.5 -19.6 17.9 25.5 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.1 -0.645 40.0-172.9 -68.0 111.7 -18.9 21.5 24.3 25 25 A D > - 0 0 18 60,-2.6 3,-1.8 -2,-0.8 62,-0.3 -0.851 29.8-177.7-127.5 99.0 -15.1 21.3 24.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.670 88.6 61.8 -67.1 -16.8 -12.9 24.4 24.4 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.487 88.2 87.3 -87.0 -3.5 -9.9 22.2 25.0 28 28 A A < - 0 0 15 -3,-1.8 59,-2.7 57,-0.2 60,-0.2 -0.862 54.6-169.4-100.6 122.5 -10.6 20.1 21.9 29 29 A D S S+ 0 0 47 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.870 78.3 37.4 -67.7 -37.3 -9.2 21.2 18.5 30 30 A D S S- 0 0 41 57,-0.1 2,-0.4 56,-0.1 57,-0.1 -0.746 85.8-111.0-119.9 156.1 -11.4 18.7 16.7 31 31 A T E -g 75 0B 0 43,-0.7 45,-2.8 -2,-0.2 2,-0.4 -0.766 40.2-171.4 -89.9 131.3 -14.9 17.2 17.1 32 32 A V E +gH 76 84B 5 52,-2.4 52,-2.9 -2,-0.4 2,-0.3 -0.986 12.7 179.9-135.5 130.5 -14.8 13.6 18.2 33 33 A F E -g 77 0B 0 43,-2.6 45,-2.0 -2,-0.4 3,-0.2 -0.978 16.9-157.1-128.8 145.7 -17.5 10.8 18.5 34 34 A E S S+ 0 0 89 -2,-0.3 2,-0.6 1,-0.3 -1,-0.1 0.902 87.6 26.2 -84.3 -50.3 -17.2 7.2 19.6 35 35 A E S S+ 0 0 137 2,-0.1 2,-0.3 42,-0.0 -1,-0.3 -0.884 83.2 126.7-123.5 92.5 -20.3 5.5 18.0 36 36 A L - 0 0 10 -2,-0.6 2,-0.7 -3,-0.2 -3,-0.1 -0.919 46.4-145.7-150.7 121.3 -21.3 7.4 15.0 37 37 A T - 0 0 111 -2,-0.3 2,-0.3 -21,-0.1 -19,-0.1 -0.827 24.2-177.9 -89.9 120.0 -21.8 6.0 11.5 38 38 A L - 0 0 11 -2,-0.7 2,-0.2 2,-0.1 -2,-0.0 -0.874 18.8-127.3-119.5 149.9 -20.8 8.5 8.9 39 39 A S + 0 0 85 -2,-0.3 2,-0.1 20,-0.0 -23,-0.0 -0.603 60.0 20.5 -97.9 155.7 -21.0 8.1 5.2 40 40 A G S S- 0 0 66 -2,-0.2 2,-0.1 19,-0.1 -2,-0.1 -0.377 95.2 -17.4 102.4-157.2 -18.3 8.5 2.5 41 41 A R - 0 0 240 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.361 56.1-178.3 -89.6 158.9 -14.6 8.5 2.4 42 42 A W - 0 0 94 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.975 19.1-135.4-149.1 157.6 -12.4 9.0 5.4 43 43 A K E -I 58 0B 136 15,-1.6 15,-3.3 -2,-0.3 2,-0.2 -0.935 29.2-110.8-115.7 141.6 -8.7 9.2 6.2 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.495 44.4 174.6 -66.5 140.3 -6.9 7.4 9.1 45 45 A R E -I 56 0B 71 11,-2.4 11,-3.7 -2,-0.2 2,-0.5 -0.984 25.6-144.5-147.1 149.6 -5.8 9.8 11.8 46 46 A L E -I 55 0B 115 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.988 17.9-171.5-118.5 127.0 -4.2 9.6 15.2 47 47 A I E -I 54 0B 21 7,-2.4 7,-2.4 -2,-0.5 2,-0.4 -0.875 11.3-142.3-114.5 151.7 -5.1 12.1 17.9 48 48 A G E +I 53 0B 48 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.922 26.3 155.6-118.1 133.6 -3.4 12.6 21.3 49 49 A G E > -I 52 0B 21 3,-2.8 3,-1.0 -2,-0.4 100,-0.1 -0.565 58.3 -56.9-132.0-158.2 -5.0 13.4 24.7 50 50 A I T 3 S+ 0 0 39 1,-0.2 101,-0.1 -2,-0.2 103,-0.1 0.865 128.3 36.8 -54.5 -46.5 -4.4 13.0 28.4 51 51 A G T 3 S- 0 0 22 99,-1.4 102,-0.4 101,-0.4 2,-0.3 0.356 123.5 -79.1 -97.1 8.7 -4.0 9.2 28.6 52 52 A G E < -I 49 0B 25 -3,-1.0 -3,-2.8 98,-0.5 2,-0.3 -0.950 67.4 -36.8 129.1-152.7 -2.2 8.6 25.3 53 53 A F E -I 48 0B 157 98,-0.3 2,-0.4 -2,-0.3 -5,-0.2 -0.847 38.5-163.4-116.8 147.8 -3.2 8.3 21.6 54 54 A V E -I 47 0B 16 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.975 21.7-126.0-127.4 144.6 -6.2 6.9 19.7 55 55 A R E +I 46 0B 204 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.3 -0.733 37.7 178.2 -83.7 129.8 -6.6 6.0 16.0 56 56 A V E -I 45 0B 6 -11,-3.7 -11,-2.4 -2,-0.4 2,-0.5 -0.859 31.0-118.7-128.9 164.1 -9.7 7.8 14.5 57 57 A R E -IJ 44 77B 114 20,-2.6 20,-2.4 -2,-0.3 2,-0.7 -0.926 27.0-142.4-100.1 128.7 -11.4 8.1 11.1 58 58 A Q E -IJ 43 76B 45 -15,-3.3 -15,-1.6 -2,-0.5 2,-0.5 -0.841 18.7-175.5 -93.0 118.2 -11.5 11.6 9.7 59 59 A Y E - J 0 75B 14 16,-2.7 16,-2.3 -2,-0.7 3,-0.3 -0.932 12.3-150.1-108.8 131.5 -14.7 12.4 7.9 60 60 A D E + 0 0 77 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.653 66.8 16.9-101.3 160.4 -14.9 15.8 6.2 61 61 A Q E S+ 0 0 164 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.886 76.8 170.1 49.3 50.8 -17.9 18.1 5.5 62 62 A V E - J 0 73B 2 11,-3.0 11,-2.9 -3,-0.3 2,-0.3 -0.802 33.3-124.0 -91.4 127.8 -20.2 16.4 8.0 63 63 A P E - J 0 72B 55 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.544 30.8-175.2 -71.5 132.2 -23.5 18.1 8.7 64 64 A I E -EJ 15 71B 1 7,-4.1 7,-3.4 -2,-0.3 2,-0.6 -0.996 16.3-157.7-132.4 128.2 -24.1 18.9 12.4 65 65 A E E +EJ 14 70B 75 -51,-2.2 -51,-1.8 -2,-0.4 2,-0.3 -0.930 32.5 150.6-104.1 122.7 -27.3 20.3 14.0 66 66 A I E > -EJ 13 69B 3 3,-3.0 3,-1.5 -2,-0.6 -53,-0.1 -0.978 56.8 -2.4-157.7 126.4 -26.4 21.9 17.4 67 67 A C T 3 S- 0 0 38 -55,-0.5 3,-0.1 -2,-0.3 -54,-0.1 0.862 127.4 -51.5 62.8 44.9 -27.8 24.7 19.5 68 68 A G T 3 S+ 0 0 84 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.629 122.0 103.8 66.8 15.0 -30.5 25.8 17.0 69 69 A H E < - 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