==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-SEP-11 3TTP . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR K.G.SASKOVA,J.BRYNDA,M.KOZISEK,J.KONVALINKA,P.REZACOVA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10127.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 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 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 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 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 99 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 112.6 -27.4 30.8 25.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.953 360.0-167.7-107.3 130.7 -25.2 31.2 28.1 3 3 A I E -A 197 0A 45 194,-2.6 194,-2.5 -2,-0.5 2,-0.0 -0.974 6.5-151.7-124.6 117.5 -24.1 28.0 29.7 4 4 A T - 0 0 78 -2,-0.5 192,-0.1 192,-0.2 3,-0.1 -0.082 15.5-130.0 -75.3-174.0 -22.5 27.8 33.2 5 5 A L S S+ 0 0 1 190,-0.3 186,-0.2 1,-0.1 185,-0.1 0.264 73.8 108.3-135.5 11.5 -20.1 25.1 34.2 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.700 94.4 33.6 -61.2 -20.2 -21.3 23.7 37.5 7 7 A Q S S- 0 0 151 -3,-0.1 180,-0.0 3,-0.0 0, 0.0 -0.918 110.0 -80.2-130.9 159.0 -22.2 20.7 35.3 8 8 A R - 0 0 100 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.372 47.9-119.4 -55.7 130.7 -20.6 19.2 32.2 9 9 A P + 0 0 6 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.492 48.3 170.7 -78.6 79.8 -21.7 21.3 29.3 10 10 A L E -D 23 0B 64 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.716 9.5-176.6 -87.9 134.8 -23.4 18.5 27.4 11 11 A V E -D 22 0B 22 11,-3.4 11,-3.0 -2,-0.4 2,-0.4 -0.922 27.8-115.5-125.7 156.1 -25.6 19.3 24.3 12 12 A T E -D 21 0B 102 -2,-0.3 55,-0.6 9,-0.2 2,-0.3 -0.765 38.2-171.9 -88.3 134.3 -27.7 17.1 22.1 13 13 A V E -DE 20 66B 2 7,-3.6 7,-2.6 -2,-0.4 2,-0.5 -0.913 25.3-145.0-126.3 152.1 -26.5 16.9 18.5 14 14 A K E +DE 19 65B 89 51,-2.4 51,-3.7 -2,-0.3 2,-0.4 -0.988 30.6 170.6-111.7 118.3 -27.7 15.5 15.2 15 15 A I E > -DE 18 64B 0 3,-2.4 3,-2.5 -2,-0.5 49,-0.2 -0.997 65.7 -14.4-131.5 126.2 -24.7 14.2 13.2 16 16 A G T 3 S- 0 0 37 47,-1.3 21,-0.1 -2,-0.4 -1,-0.1 0.818 127.8 -55.0 49.9 37.2 -24.9 12.2 10.0 17 17 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.3 46,-0.2 2,-0.3 0.248 116.6 109.8 85.7 -10.9 -28.6 11.5 10.7 18 18 A Q E < -D 15 0B 52 -3,-2.5 -3,-2.4 1,-0.0 2,-0.5 -0.716 66.3-125.7-102.9 148.9 -28.0 10.0 14.2 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.824 39.7 162.1 -96.8 125.2 -28.9 11.6 17.6 20 20 A R E -D 13 0B 59 -7,-2.6 -7,-3.6 -2,-0.5 2,-0.4 -0.880 36.1-127.5-135.4 159.9 -26.0 11.9 20.0 21 21 A E E -D 12 0B 110 -2,-0.3 62,-0.4 -9,-0.3 2,-0.3 -0.892 34.2-178.9-101.8 145.1 -25.1 13.7 23.2 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-3.4 -2,-0.4 2,-0.4 -0.999 25.4-117.3-149.8 157.9 -21.7 15.6 23.2 23 23 A L E -Df 10 84B 7 60,-2.3 62,-3.5 -2,-0.3 2,-0.6 -0.723 21.5-130.3 -97.8 125.8 -19.5 17.7 25.4 24 24 A L E - f 0 85B 1 -15,-2.9 2,-0.5 -2,-0.4 62,-0.1 -0.668 37.3-177.8 -75.2 115.1 -18.7 21.4 24.6 25 25 A D > + 0 0 16 60,-2.5 3,-1.6 -2,-0.6 62,-0.4 -0.854 28.1 178.2-134.3 93.3 -14.9 21.2 25.0 26 26 A T T 3 S+ 0 0 0 -2,-0.5 61,-0.1 1,-0.3 -1,-0.1 0.742 86.3 64.3 -64.4 -25.1 -12.7 24.3 24.7 27 27 A G T 3 S+ 0 0 22 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.408 88.8 84.4 -78.2 2.2 -9.7 22.1 25.5 28 28 A A < - 0 0 11 -3,-1.6 59,-3.5 57,-0.2 60,-0.2 -0.936 57.7-165.9-109.8 126.6 -10.3 20.1 22.4 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.861 77.8 36.1 -66.8 -37.8 -8.8 21.2 19.0 30 30 A D S S- 0 0 79 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.857 82.0-113.7-130.7 151.3 -11.0 18.8 17.1 31 31 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.3 2,-0.4 -0.716 37.9-178.6 -88.9 128.2 -14.4 17.2 17.2 32 32 A I E -gH 76 84B 3 52,-1.7 52,-2.9 -2,-0.4 2,-0.4 -0.987 13.2-165.7-138.1 138.6 -14.5 13.5 17.9 33 33 A F E -g 77 0B 0 43,-2.7 45,-1.9 -2,-0.4 47,-0.1 -0.916 9.1-173.7-123.1 144.9 -17.2 10.9 18.3 34 34 A E S S+ 0 0 86 -2,-0.4 2,-0.3 43,-0.2 -1,-0.1 0.819 78.3 48.1 -96.9 -45.1 -17.2 7.3 19.7 35 35 A D S S+ 0 0 67 2,-0.0 2,-0.3 44,-0.0 -1,-0.1 -0.217 92.1 86.5-107.1 42.7 -20.6 5.8 19.0 36 36 A I - 0 0 8 -2,-0.3 2,-0.5 -3,-0.1 -20,-0.1 -0.923 57.9-141.4-139.2 161.2 -21.3 6.5 15.3 37 37 A N - 0 0 147 -2,-0.3 -2,-0.0 -21,-0.1 -3,-0.0 -0.954 23.1-161.0-127.1 110.5 -20.7 5.2 11.8 38 38 A L - 0 0 15 -2,-0.5 2,-0.1 2,-0.1 24,-0.0 -0.628 16.8-119.8 -90.5 148.2 -20.1 7.9 9.2 39 39 A P + 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -23,-0.0 -0.443 65.5 24.0 -79.5 159.7 -20.5 7.4 5.4 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.1 2,-0.0 -0.063 93.4 -31.0 91.2 177.8 -17.7 7.8 2.9 41 41 A K - 0 0 201 1,-0.0 19,-0.4 18,-0.0 2,-0.3 -0.263 57.3-165.0 -66.3 157.0 -13.9 7.6 2.6 42 42 A W - 0 0 102 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.926 16.9-127.8-143.4 166.2 -11.7 8.6 5.5 43 43 A T E -I 58 0B 63 15,-1.8 15,-2.9 -2,-0.3 2,-0.4 -0.952 29.1-117.3-117.0 136.8 -8.1 9.5 6.4 44 44 A P E +I 57 0B 97 0, 0.0 2,-0.2 0, 0.0 13,-0.2 -0.596 46.0 158.7 -74.4 125.5 -6.1 7.9 9.2 45 45 A K E -I 56 0B 97 11,-2.2 11,-2.5 -2,-0.4 2,-0.3 -0.769 29.0-132.9-129.1-176.3 -5.2 10.3 12.0 46 46 A M E -I 55 0B 113 -2,-0.2 2,-0.4 9,-0.2 9,-0.2 -0.978 7.8-156.8-135.7 150.6 -4.2 10.1 15.6 47 47 A V E -I 54 0B 19 7,-2.1 7,-2.0 -2,-0.3 2,-0.3 -0.991 8.7-150.4-124.9 141.5 -5.2 12.0 18.6 48 48 A G E +I 53 0B 65 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.833 24.0 172.0-106.3 147.5 -3.2 12.4 21.8 49 49 A G E > -I 52 0B 17 3,-2.9 3,-0.9 -2,-0.3 100,-0.1 -0.771 49.0 -69.7-144.6-172.0 -4.8 12.9 25.1 50 50 A I T 3 S+ 0 0 33 1,-0.2 103,-0.1 -2,-0.2 3,-0.1 0.907 129.0 23.4 -50.9 -46.8 -4.4 13.0 28.8 51 51 A G T 3 S- 0 0 28 101,-0.4 2,-0.3 1,-0.1 102,-0.2 0.248 126.9 -54.6-109.4 14.1 -3.5 9.3 29.1 52 52 A G E < -I 49 0B 32 -3,-0.9 -3,-2.9 100,-0.2 99,-0.4 -0.980 62.8 -63.9 146.8-164.3 -2.1 8.3 25.7 53 53 A F E -I 48 0B 131 98,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.755 32.1-165.6-121.2 164.0 -2.9 8.2 22.0 54 54 A M E -I 47 0B 15 -7,-2.0 -7,-2.1 -2,-0.2 2,-0.2 -0.977 24.4-114.9-153.1 147.2 -5.4 6.6 19.7 55 55 A K E +I 46 0B 161 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.517 41.5 178.2 -70.9 138.7 -5.9 5.9 16.0 56 56 A V E -I 45 0B 7 -11,-2.5 -11,-2.2 -2,-0.2 2,-0.5 -0.899 29.6-121.6-137.6 169.2 -8.9 7.7 14.4 57 57 A R E -IJ 44 77B 114 20,-1.9 20,-3.1 -2,-0.3 2,-0.6 -0.970 21.0-148.9-111.4 127.2 -10.7 8.1 11.2 58 58 A Q E -IJ 43 76B 38 -15,-2.9 -15,-1.8 -2,-0.5 2,-0.5 -0.899 11.5-169.6 -95.8 117.5 -11.1 11.7 9.8 59 59 A Y E - J 0 75B 15 16,-2.9 16,-3.5 -2,-0.6 3,-0.3 -0.941 17.1-141.9-104.1 125.6 -14.3 12.2 7.9 60 60 A D E + 0 0 99 -2,-0.5 13,-0.1 -19,-0.4 -19,-0.0 -0.434 68.8 14.0 -86.3 158.8 -14.4 15.5 6.0 61 61 A Q E S+ 0 0 169 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.895 76.2 173.3 48.2 64.0 -17.3 17.8 5.5 62 62 A V E - J 0 73B 14 11,-2.4 11,-1.8 -3,-0.3 2,-0.5 -0.913 31.0-126.2-107.9 130.8 -19.8 16.3 8.0 63 63 A V E - J 0 72B 65 -2,-0.5 -47,-1.3 9,-0.2 2,-0.5 -0.629 28.7-173.6 -74.4 119.4 -23.1 18.0 8.7 64 64 A I E -EJ 15 71B 0 7,-4.0 7,-2.8 -2,-0.5 2,-0.7 -0.977 15.0-158.4-121.2 126.9 -23.6 18.7 12.4 65 65 A E E +EJ 14 70B 76 -51,-3.7 -51,-2.4 -2,-0.5 2,-0.4 -0.898 29.9 160.5-103.3 107.4 -26.9 20.0 13.9 66 66 A I E > -EJ 13 69B 1 3,-2.5 3,-2.5 -2,-0.7 -53,-0.1 -0.964 57.4 -25.5-141.2 140.4 -26.0 21.5 17.2 67 67 A C T 3 S- 0 0 54 -55,-0.6 -56,-0.0 -2,-0.4 26,-0.0 -0.239 125.1 -39.2 40.4-137.6 -27.8 24.0 19.3 68 68 A G T 3 S+ 0 0 87 25,-0.1 -1,-0.3 -3,-0.1 2,-0.3 0.430 120.8 104.2 -84.6 4.3 -29.9 25.9 16.7 69 69 A H E < - 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