==== 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 2BPW . 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) . 9891.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 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 . 34 17.2 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 . 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 2 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 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,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 163.8 30.2 39.2 4.8 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.944 360.0-160.8-108.7 119.1 30.0 36.7 1.9 3 3 A I E -A 197 0A 35 194,-3.0 194,-2.4 -2,-0.6 2,-0.1 -0.909 5.3-151.4-105.8 117.6 28.9 33.3 3.0 4 4 A T E -A 196 0A 69 -2,-0.6 3,-0.3 192,-0.2 192,-0.2 -0.452 14.2-131.5 -80.2 159.8 29.7 30.4 0.7 5 5 A L S S+ 0 0 2 190,-0.6 186,-0.2 1,-0.2 185,-0.1 -0.030 79.5 100.6-105.5 29.7 27.5 27.2 0.6 6 6 A W S S+ 0 0 185 2,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.899 95.5 28.2 -72.6 -43.9 30.1 24.5 0.8 7 7 A Q S S- 0 0 139 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.543 111.6 -74.8-106.6 173.5 29.3 24.2 4.5 8 8 A R - 0 0 115 -2,-0.2 2,-2.6 1,-0.1 119,-0.1 -0.547 46.9-115.5 -71.7 134.8 26.0 25.0 6.3 9 9 A P + 0 0 1 0, 0.0 15,-3.1 0, 0.0 2,-0.3 -0.362 54.6 161.9 -72.4 71.2 25.3 28.7 6.6 10 10 A L E +D 23 0B 66 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.691 8.6 168.8 -93.5 145.9 25.5 28.8 10.4 11 11 A V E -D 22 0B 16 11,-2.8 11,-3.3 -2,-0.3 2,-0.4 -0.938 36.3-100.3-147.6 164.2 26.0 32.0 12.4 12 12 A T E -D 21 0B 84 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.731 36.0-173.0 -93.7 137.5 25.8 33.2 16.0 13 13 A I E -DE 20 66B 1 7,-3.2 7,-3.2 -2,-0.4 2,-0.5 -0.926 16.0-144.1-126.6 152.0 22.8 35.1 17.2 14 14 A K E +DE 19 65B 52 51,-1.1 51,-1.9 -2,-0.3 2,-0.4 -0.978 24.9 167.7-119.2 117.3 22.1 36.8 20.5 15 15 A I E > S-D 18 0B 1 3,-2.8 3,-1.1 -2,-0.5 49,-0.1 -0.981 71.0 -15.0-134.0 116.9 18.5 36.6 21.7 16 16 A G T 3 S- 0 0 61 -2,-0.4 2,-0.5 47,-0.4 -1,-0.1 0.890 125.8 -54.4 60.6 43.8 17.6 37.5 25.3 17 17 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.3 -3,-0.0 2,-0.1 -0.089 116.4 112.2 83.8 -37.8 21.2 37.5 26.5 18 18 A Q E < -D 15 0B 91 -3,-1.1 -3,-2.8 -2,-0.5 2,-0.5 -0.440 61.4-143.4 -72.4 138.2 21.7 34.0 25.2 19 19 A L E +D 14 0B 125 -5,-0.2 2,-0.3 -2,-0.1 -5,-0.2 -0.911 27.3 178.8-100.9 127.3 24.0 33.4 22.3 20 20 A K E -D 13 0B 44 -7,-3.2 -7,-3.2 -2,-0.5 2,-0.5 -0.894 30.5-118.8-128.7 159.2 22.7 30.7 20.0 21 21 A E E -D 12 0B 129 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.858 39.2-179.2 -97.1 130.8 23.9 29.1 16.8 22 22 A A E -D 11 0B 0 -11,-3.3 -11,-2.8 -2,-0.5 2,-0.5 -0.974 25.5-125.6-136.7 151.7 21.5 29.6 13.9 23 23 A L E -Df 10 84B 7 60,-2.9 62,-2.6 -2,-0.3 2,-0.9 -0.816 21.0-130.5 -98.1 126.8 21.2 28.6 10.3 24 24 A L E - f 0 85B 0 -15,-3.1 2,-0.6 -2,-0.5 62,-0.1 -0.678 34.4-174.5 -76.6 107.6 20.6 31.3 7.6 25 25 A D > + 0 0 16 60,-2.0 3,-1.1 -2,-0.9 62,-0.3 -0.854 25.7 179.5-118.0 106.4 17.7 29.8 5.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.564 85.1 62.1 -75.7 -11.2 16.4 31.4 2.5 27 27 A G T 3 S+ 0 0 16 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.605 87.9 86.5 -89.4 -11.8 13.8 28.6 2.1 28 28 A A < - 0 0 19 -3,-1.1 59,-3.2 57,-0.2 60,-0.2 -0.790 55.2-167.4 -95.4 124.7 12.1 29.5 5.4 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.943 76.9 40.8 -71.9 -43.7 9.4 32.1 5.4 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.584 82.8-116.5-105.6 165.8 9.4 32.2 9.2 31 31 A T E -g 75 0B 0 43,-0.5 45,-3.2 -2,-0.2 2,-0.4 -0.866 33.5-174.1-101.0 124.9 12.1 32.2 11.9 32 32 A V E -gH 76 84B 9 52,-1.1 52,-3.0 -2,-0.5 2,-0.3 -0.990 1.7-173.6-125.0 132.0 11.8 29.2 14.2 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.5 -2,-0.4 47,-0.2 -0.853 32.0 -93.7-122.7 158.1 13.9 28.6 17.4 34 34 A E E -g 78 0B 77 -2,-0.3 -1,-0.0 43,-0.2 49,-0.0 -0.350 67.4 -64.1 -68.8 149.2 14.3 25.7 19.8 35 35 A E S S+ 0 0 124 43,-0.8 2,-0.3 45,-0.1 -1,-0.2 0.013 78.0 136.9 -35.1 124.4 12.1 25.6 23.0 36 36 A M - 0 0 20 -3,-0.1 2,-0.5 2,-0.0 -3,-0.1 -0.969 54.7 -89.7-165.6 166.9 13.0 28.5 25.3 37 37 A S + 0 0 108 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.791 39.6 174.3 -94.9 122.6 11.4 31.2 27.4 38 38 A L - 0 0 16 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.967 30.5-116.8-124.0 139.5 10.5 34.5 25.8 39 39 A P S S+ 0 0 108 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.382 71.5 37.9 -73.7 156.0 8.7 37.3 27.7 40 40 A G S S- 0 0 43 -2,-0.1 2,-0.3 19,-0.1 -2,-0.1 -0.511 95.2 -42.1 103.5-173.1 5.3 38.5 26.5 41 41 A R - 0 0 207 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.684 52.8-161.9 -94.9 151.7 2.1 36.9 25.1 42 42 A W - 0 0 115 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.871 10.3-143.5-131.8 161.7 2.2 34.2 22.4 43 43 A K E -I 58 0B 80 15,-1.2 15,-2.6 -2,-0.3 2,-0.3 -0.990 26.8-115.0-127.4 134.0 -0.2 32.6 19.9 44 44 A P E +I 57 0B 91 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.528 40.2 177.4 -68.8 131.1 -0.3 28.9 18.9 45 45 A K E -I 56 0B 74 11,-2.7 11,-2.7 -2,-0.3 2,-0.5 -0.919 23.8-142.9-132.9 155.6 0.6 28.5 15.3 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.990 22.2-174.9-122.6 116.2 1.0 25.3 13.2 47 47 A I E -I 54 0B 21 7,-2.5 7,-2.6 -2,-0.5 2,-0.2 -0.945 6.4-153.7-116.3 142.2 3.8 25.4 10.6 48 48 A G E +I 53 0B 38 -2,-0.4 2,-0.3 5,-0.3 5,-0.2 -0.615 25.3 131.3-112.5 169.7 4.7 22.7 8.0 49 49 A G E > -I 52 0B 25 3,-0.7 3,-1.5 -2,-0.2 2,-0.4 -0.895 64.0 -13.9-177.2-156.0 7.6 21.4 6.1 50 50 A I T 3 S+ 0 0 25 -2,-0.3 101,-2.2 1,-0.3 102,-0.4 -0.564 133.3 20.0 -67.1 121.6 9.5 18.3 5.0 51 51 A G T 3 S- 0 0 32 -2,-0.4 2,-0.3 128,-0.3 -1,-0.3 0.107 124.3 -81.2 105.0 -23.3 8.0 15.6 7.3 52 52 A G E < -I 49 0B 26 -3,-1.5 -3,-0.7 100,-0.1 2,-0.2 -0.821 65.4 -31.8 126.8-166.2 4.9 17.5 8.3 53 53 A F E -I 48 0B 147 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.607 41.0-164.4 -97.3 152.9 3.6 20.1 10.6 54 54 A I E -I 47 0B 20 -7,-2.6 -7,-2.5 -2,-0.2 2,-0.5 -0.946 23.5-120.6-130.9 150.0 4.8 21.1 14.1 55 55 A K E +I 46 0B 99 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.847 38.1 178.2 -94.8 125.3 3.0 23.3 16.7 56 56 A V E -I 45 0B 1 -11,-2.7 -11,-2.7 -2,-0.5 2,-0.5 -0.818 31.2-116.5-125.5 165.2 4.9 26.4 17.7 57 57 A R E -IJ 44 77B 34 20,-2.5 20,-2.6 -2,-0.3 2,-0.6 -0.877 30.2-140.0-100.4 129.7 4.4 29.4 20.0 58 58 A Q E -IJ 43 76B 44 -15,-2.6 -15,-1.2 -2,-0.5 2,-0.5 -0.817 19.2-176.4 -99.2 116.1 4.3 32.7 18.2 59 59 A Y E - J 0 75B 7 16,-2.1 16,-2.2 -2,-0.6 3,-0.3 -0.937 13.4-151.3-109.3 128.8 6.1 35.7 19.8 60 60 A D E + 0 0 72 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.623 66.3 14.9 -99.6 159.0 5.9 39.1 18.0 61 61 A Q E S+ 0 0 170 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.896 77.5 160.2 45.3 60.4 8.3 42.0 18.0 62 62 A I E - J 0 73B 21 11,-3.1 11,-2.5 -3,-0.3 2,-0.4 -0.873 35.4-131.2-109.1 139.1 11.3 40.2 19.4 63 63 A L E - J 0 72B 52 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.799 26.2-179.7 -95.4 132.4 14.8 41.6 18.9 64 64 A I E - J 0 71B 0 7,-2.7 7,-1.9 -2,-0.4 2,-0.7 -0.972 22.2-140.3-130.7 142.4 17.6 39.3 17.6 65 65 A E E -EJ 14 70B 54 -51,-1.9 -51,-1.1 -2,-0.4 2,-0.9 -0.855 17.1-172.6-107.3 100.2 21.2 40.1 16.9 66 66 A I E > S-EJ 13 69B 0 3,-2.0 3,-1.6 -2,-0.7 -53,-0.2 -0.796 75.9 -31.8 -93.9 104.0 22.4 38.4 13.8 67 67 A C T 3 S- 0 0 57 -55,-1.5 2,-0.8 -2,-0.9 -1,-0.2 0.962 124.2 -46.9 50.9 58.4 26.2 38.9 13.5 68 68 A G T 3 S+ 0 0 58 -3,-0.3 -1,-0.3 1,-0.2 2,-0.2 -0.003 117.5 113.2 78.1 -34.9 26.1 42.3 15.2 69 69 A H E < - J 0 66B 82 -3,-1.6 -3,-2.0 -2,-0.8 2,-0.3 -0.514 62.8-137.4 -72.2 135.9 23.2 43.4 13.0 70 70 A K E - J 0 65B 141 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.681 22.7-178.7 -94.2 148.8 19.9 43.9 14.9 71 71 A A E - J 0 64B 4 -7,-1.9 -7,-2.7 -2,-0.3 2,-0.5 -0.990 13.3-153.5-145.7 143.4 16.6 42.7 13.6 72 72 A I E + J 0 63B 106 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.988 40.3 102.2-123.3 127.2 13.1 43.0 15.0 73 73 A G E - J 0 62B 15 -11,-2.5 -11,-3.1 -2,-0.5 2,-0.4 -0.980 66.2 -51.1-175.2-171.1 10.4 40.5 14.1 74 74 A T E - 0 0 43 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.700 44.5-170.9 -86.9 129.0 8.2 37.6 14.9 75 75 A V E -gJ 31 59B 0 -16,-2.2 -16,-2.1 -2,-0.4 2,-0.4 -0.987 12.8-145.1-125.0 132.0 10.0 34.4 16.1 76 76 A L E -gJ 32 58B 0 -45,-3.2 -43,-3.1 -2,-0.4 2,-0.5 -0.820 11.1-156.1 -94.7 136.2 8.3 31.1 16.5 77 77 A V E +gJ 33 57B 0 -20,-2.6 -20,-2.5 -2,-0.4 -43,-0.2 -0.959 37.7 109.4-116.4 120.2 9.5 28.8 19.4 78 78 A G E S-g 34 0B 0 -45,-2.5 2,-2.1 -2,-0.5 -43,-0.8 -0.887 74.8 -45.3-164.3-166.8 8.9 25.1 19.1 79 79 A P S S+ 0 0 81 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.402 70.5 150.5 -78.8 65.1 10.4 21.6 18.7 80 80 A T - 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