==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-JAN-98 2BPY . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.MUNSHI,Z.CHEN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 71 35.9 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 . 12 6.1 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 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 3 1 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 90 0, 0.0 198,-1.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 170.2 30.1 39.3 5.0 2 2 A Q E -A 198 0A 136 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.963 360.0-162.7-111.7 108.4 30.1 37.0 1.9 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.5 -2,-0.6 2,-0.1 -0.835 2.6-152.8 -98.3 122.8 28.9 33.5 3.0 4 4 A T E -A 196 0A 65 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.476 15.1-132.1 -87.2 165.4 29.6 30.5 0.8 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.094 74.8 108.0-107.2 23.7 27.4 27.3 0.8 6 6 A W S S+ 0 0 178 2,-0.1 2,-0.2 185,-0.1 -1,-0.2 0.887 94.8 21.5 -64.0 -38.7 30.1 24.6 1.0 7 7 A Q S S- 0 0 138 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.711 113.1 -71.6-118.7 170.6 28.9 24.1 4.6 8 8 A R - 0 0 122 -2,-0.2 2,-2.0 1,-0.1 119,-0.1 -0.425 52.2-113.7 -63.5 137.1 25.6 25.0 6.3 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.492 51.0 169.4 -76.6 76.4 25.4 28.8 6.7 10 10 A L E +D 23 0B 67 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.727 5.9 174.2 -90.7 142.2 25.5 29.0 10.6 11 11 A V E -D 22 0B 13 11,-2.3 11,-2.5 -2,-0.3 2,-0.4 -0.914 35.1-103.2-139.9 162.3 25.9 32.2 12.4 12 12 A T E -D 21 0B 80 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.776 39.1-175.5 -92.5 130.7 25.8 33.4 16.0 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.8 -2,-0.4 2,-0.5 -0.887 16.1-143.5-121.8 155.4 22.7 35.1 17.0 14 14 A K E +DE 19 65B 64 51,-2.0 51,-2.3 -2,-0.3 2,-0.4 -0.991 26.0 162.8-124.1 125.4 21.8 36.8 20.4 15 15 A I E > -D 18 0B 0 3,-2.5 3,-1.3 -2,-0.5 49,-0.1 -0.978 68.1 -10.1-146.0 125.5 18.3 36.6 21.7 16 16 A G T 3 S- 0 0 60 47,-0.5 3,-0.1 -2,-0.4 21,-0.1 0.763 126.0 -56.9 59.4 30.4 17.1 37.3 25.3 17 17 A G T 3 S+ 0 0 56 1,-0.3 -1,-0.3 0, 0.0 2,-0.1 -0.107 115.6 110.6 94.2 -34.5 20.7 37.5 26.5 18 18 A Q E < -D 15 0B 91 -3,-1.3 -3,-2.5 -4,-0.0 2,-0.5 -0.457 62.4-138.3 -77.8 143.7 21.5 34.0 25.3 19 19 A L E +D 14 0B 129 -5,-0.2 2,-0.3 -2,-0.1 -5,-0.2 -0.882 31.1 174.1-100.4 131.8 23.9 33.4 22.4 20 20 A K E -D 13 0B 40 -7,-2.8 -7,-3.0 -2,-0.5 2,-0.4 -0.929 31.9-118.0-137.2 161.0 22.8 30.7 19.9 21 21 A E E +D 12 0B 124 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.849 38.9 176.8 -99.0 136.4 23.8 29.1 16.6 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.3 -2,-0.4 2,-0.4 -0.995 28.9-117.4-145.8 151.8 21.3 29.5 13.8 23 23 A L E -Df 10 84B 6 60,-2.7 62,-3.1 -2,-0.3 2,-1.1 -0.712 19.8-135.0 -89.8 128.9 20.9 28.7 10.1 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.7 -2,-0.4 62,-0.1 -0.721 35.3-174.7 -83.0 102.6 20.5 31.5 7.5 25 25 A D > + 0 0 18 60,-2.3 3,-1.1 -2,-1.1 62,-0.3 -0.835 27.2 179.8-113.4 103.5 17.6 29.9 5.6 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.2 98,-0.1 0.696 86.3 60.6 -70.4 -18.9 16.3 31.6 2.4 27 27 A G T 3 S+ 0 0 14 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.667 88.5 86.4 -82.4 -16.3 13.7 28.7 2.0 28 28 A A < - 0 0 16 -3,-1.1 59,-2.9 57,-0.2 60,-0.2 -0.742 56.3-167.1 -89.6 124.3 12.1 29.5 5.4 29 29 A D S S+ 0 0 49 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.892 77.4 39.3 -73.5 -38.1 9.3 32.2 5.4 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.597 83.1-115.2-110.6 168.1 9.4 32.3 9.2 31 31 A T - 0 0 1 43,-0.4 45,-2.6 -2,-0.2 2,-0.5 -0.913 33.8-173.3-104.8 123.4 12.1 32.2 11.9 32 32 A V E -gH 76 84B 7 52,-1.5 52,-3.2 -2,-0.5 2,-0.3 -0.989 1.6-174.2-125.1 128.9 11.8 29.2 14.2 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.5 47,-0.2 -0.861 30.3 -96.8-123.1 155.6 13.8 28.6 17.3 34 34 A E E -g 78 0B 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.261 67.4 -61.5 -65.8 152.8 14.2 25.7 19.7 35 35 A E S S+ 0 0 113 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.029 77.3 135.7 -39.8 127.0 12.2 25.7 22.9 36 36 A M - 0 0 20 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.957 54.1 -95.3-166.0 164.7 13.0 28.7 25.2 37 37 A S + 0 0 101 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.827 37.1 178.1 -98.1 129.3 11.2 31.3 27.2 38 38 A L - 0 0 18 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.952 30.3-111.3-125.8 143.2 10.5 34.7 25.8 39 39 A P S S+ 0 0 108 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.394 75.0 35.5 -73.1 156.4 8.6 37.5 27.5 40 40 A G S S- 0 0 66 -2,-0.1 2,-0.3 19,-0.1 -2,-0.1 -0.459 95.1 -44.8 99.5-175.0 5.1 38.6 26.4 41 41 A R - 0 0 188 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.670 50.1-157.5 -95.4 155.4 2.1 36.8 25.1 42 42 A W - 0 0 85 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.811 8.3-144.5-127.2 167.5 2.1 34.2 22.5 43 43 A K E -I 58 0B 126 15,-1.2 15,-3.4 -2,-0.3 2,-0.2 -0.953 29.0-110.8-131.7 140.1 -0.4 32.7 20.0 44 44 A P E +I 57 0B 63 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.584 42.2 171.4 -73.7 144.0 -0.5 29.0 18.9 45 45 A K E -I 56 0B 71 11,-2.1 11,-3.2 -2,-0.2 2,-0.5 -0.987 28.1-140.5-151.9 150.9 0.5 28.2 15.3 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.974 21.9-175.0-114.8 124.8 1.2 25.2 13.1 47 47 A I E -I 54 0B 17 7,-2.4 7,-2.7 -2,-0.5 2,-0.3 -0.958 6.1-166.6-121.1 144.4 4.0 25.4 10.7 48 48 A G E +I 53 0B 39 -2,-0.4 2,-0.3 5,-0.3 5,-0.2 -0.817 22.6 136.8-129.6 171.0 5.0 22.8 8.1 49 49 A G E > -I 52 0B 26 3,-1.6 3,-1.9 -2,-0.3 2,-0.2 -0.853 67.7 -13.6-177.3-153.5 7.6 21.6 5.7 50 50 A I T 3 S+ 0 0 25 1,-0.3 101,-1.7 -2,-0.3 102,-0.7 -0.466 130.8 27.3 -72.0 133.8 9.1 18.3 4.8 51 51 A G T 3 S- 0 0 29 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.255 122.4 -89.6 100.9 -13.3 8.2 15.6 7.3 52 52 A G E < -I 49 0B 28 -3,-1.9 -3,-1.6 100,-0.1 99,-0.3 -0.757 61.5 -30.9 116.8-158.1 5.0 17.4 8.2 53 53 A F E -I 48 0B 140 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.767 39.8-165.8-109.9 150.9 3.7 20.1 10.7 54 54 A I E -I 47 0B 22 -7,-2.7 -7,-2.4 -2,-0.3 2,-0.4 -0.928 25.7-115.5-131.6 153.0 4.8 21.0 14.2 55 55 A K E +I 46 0B 97 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.772 39.9 176.0 -91.0 131.0 3.0 23.2 16.8 56 56 A V E -I 45 0B 1 -11,-3.2 -11,-2.1 -2,-0.4 2,-0.5 -0.851 31.6-118.8-131.0 165.7 4.8 26.4 17.7 57 57 A R E -IJ 44 77B 33 20,-2.4 20,-2.3 -2,-0.3 2,-0.6 -0.951 27.8-141.8-108.8 121.7 4.3 29.5 20.0 58 58 A Q E -IJ 43 76B 42 -15,-3.4 -15,-1.2 -2,-0.5 2,-0.5 -0.788 18.6-176.2 -90.3 115.0 4.2 32.8 18.0 59 59 A Y E - J 0 75B 12 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.948 16.3-146.1-109.0 124.7 5.9 35.7 19.8 60 60 A D E + 0 0 84 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.589 66.1 11.5 -94.3 156.5 5.7 39.0 17.9 61 61 A Q E S+ 0 0 169 -2,-0.2 2,-0.3 1,-0.2 13,-0.2 0.880 75.7 164.8 46.0 61.5 8.2 41.9 17.8 62 62 A I E - J 0 73B 20 11,-3.2 11,-1.9 -3,-0.3 2,-0.5 -0.810 33.8-128.2-103.9 141.8 11.2 40.2 19.3 63 63 A L E + J 0 72B 77 -2,-0.3 -47,-0.5 9,-0.2 2,-0.4 -0.815 29.6 176.4 -94.3 129.4 14.6 41.7 19.0 64 64 A I E - J 0 71B 0 7,-2.7 7,-1.9 -2,-0.5 2,-0.6 -0.977 23.6-143.1-130.2 143.8 17.5 39.5 17.7 65 65 A E E -EJ 14 70B 66 -51,-2.3 -51,-2.0 -2,-0.4 2,-0.7 -0.949 16.5-171.3-109.7 111.3 21.0 40.4 16.9 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-1.5 -2,-0.6 -53,-0.2 -0.906 75.2 -28.0-105.9 103.5 22.3 38.5 13.8 67 67 A C T 3 S- 0 0 58 -55,-1.4 -1,-0.2 -2,-0.7 -54,-0.1 0.940 125.5 -48.0 56.6 49.2 26.0 39.1 13.5 68 68 A G T 3 S+ 0 0 51 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.114 116.1 115.1 83.5 -24.2 25.9 42.5 15.2 69 69 A H E < - 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