==== 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 20-JUL-06 2HS1 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR I.T.WEBER,A.Y.KOVALEVSKY . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10456.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.2 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 . 73 36.9 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 . 14 7.1 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 2 1 3 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 87 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 170.0 -6.6 -13.7 39.5 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.966 360.0-160.0-120.3 105.1 -4.7 -13.1 36.2 3 3 A I E -A 197 0A 36 194,-3.2 194,-2.2 -2,-0.5 2,-0.1 -0.817 6.3-151.9-102.3 117.3 -5.8 -9.6 35.2 4 4 A T - 0 0 78 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.308 15.9-131.3 -77.8 171.2 -5.5 -8.3 31.6 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.075 70.2 113.0-121.7 24.0 -5.1 -4.6 31.0 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.814 92.1 23.9 -68.7 -27.6 -7.6 -3.6 28.4 7 7 A K S S- 0 0 169 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.806 113.0 -70.5-123.7 169.5 -9.4 -1.5 31.1 8 8 A R - 0 0 96 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.368 47.9-119.8 -60.5 137.9 -8.0 0.0 34.3 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.443 48.2 169.0 -83.3 73.3 -7.1 -2.7 36.9 10 10 A L E -D 23 0B 71 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.651 9.0-175.7 -83.7 140.0 -9.5 -1.4 39.6 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.0 -2,-0.3 2,-0.3 -0.941 31.2 -98.8-135.9 156.7 -10.1 -3.6 42.6 12 12 A T E -D 21 0B 86 -2,-0.3 55,-3.6 9,-0.2 56,-0.4 -0.577 41.8-177.1 -70.6 132.7 -12.2 -3.6 45.6 13 13 A I E -DE 20 66B 1 7,-2.2 7,-2.4 -2,-0.3 2,-0.4 -0.930 11.0-155.6-125.9 156.0 -10.4 -2.4 48.7 14 14 A K E +DE 19 65B 110 51,-2.4 51,-2.2 -2,-0.3 2,-0.4 -0.988 12.2 176.2-133.5 131.4 -11.7 -2.1 52.3 15 15 A I E > S-DE 18 64B 16 3,-2.3 3,-2.3 -2,-0.4 2,-0.2 -0.957 70.0 -42.8-133.3 118.6 -10.4 0.1 55.2 16 16 A G T 3 S- 0 0 62 47,-0.5 20,-0.0 -2,-0.4 46,-0.0 -0.470 124.5 -26.2 61.7-133.3 -12.2 0.1 58.4 17 17 A G T 3 S+ 0 0 83 -2,-0.2 2,-0.6 20,-0.1 -1,-0.3 0.150 115.5 105.0 -98.1 18.6 -15.9 0.0 57.4 18 18 A Q E < -D 15 0B 47 -3,-2.3 -3,-2.3 19,-0.1 2,-0.5 -0.892 53.4-159.5-107.3 120.0 -15.4 1.8 54.1 19 19 A L E +D 14 0B 126 -2,-0.6 2,-0.2 -5,-0.2 -5,-0.2 -0.832 29.3 151.0 -93.3 125.1 -15.5 -0.1 50.8 20 20 A K E -D 13 0B 40 -7,-2.4 -7,-2.2 -2,-0.5 2,-0.3 -0.723 36.5-120.9-133.3-174.5 -13.8 1.8 48.0 21 21 A E E -D 12 0B 119 -9,-0.2 2,-0.3 -2,-0.2 62,-0.2 -0.968 24.1-173.7-136.7 157.3 -12.0 0.9 44.8 22 22 A A E -D 11 0B 0 -11,-2.0 -11,-2.5 -2,-0.3 2,-0.5 -0.990 27.3-109.3-153.1 157.2 -8.4 1.6 43.7 23 23 A L E -Df 10 84B 2 60,-2.9 62,-2.8 -2,-0.3 2,-0.7 -0.721 27.6-130.1 -93.1 119.7 -6.2 1.3 40.7 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.5 -2,-0.5 62,-0.1 -0.674 34.0-172.8 -73.0 116.5 -3.4 -1.3 40.9 25 25 A D > - 0 0 18 60,-2.5 3,-2.1 -2,-0.7 62,-0.3 -0.863 25.3-179.4-128.1 91.1 -0.5 0.8 39.8 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.676 87.8 61.8 -64.3 -19.2 2.9 -0.9 39.2 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.365 88.3 85.8 -86.7 2.0 4.2 2.6 38.3 28 28 A A < - 0 0 12 -3,-2.1 59,-2.9 57,-0.2 60,-0.2 -0.917 58.7-163.0-105.3 125.1 3.5 3.9 41.8 29 29 A D S S+ 0 0 56 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.854 78.3 29.6 -66.3 -36.3 6.0 3.4 44.6 30 30 A D S S- 0 0 54 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.875 84.4-105.9-129.5 157.0 3.4 4.2 47.3 31 31 A T E +g 75 0B 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.677 36.6 179.7 -83.1 131.2 -0.4 3.8 47.9 32 32 A I E +gH 76 84B 3 52,-1.8 52,-2.8 -2,-0.4 2,-0.3 -0.990 5.2 176.4-134.4 132.1 -2.5 7.0 47.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 47,-0.2 -0.866 33.7-124.8-129.1 170.5 -6.2 7.5 48.2 34 34 A E S S+ 0 0 105 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.824 85.6 0.6 -83.0 -27.3 -8.4 10.6 48.3 35 35 A E - 0 0 82 42,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.994 49.5-168.1-162.6 147.4 -10.0 10.1 51.6 36 36 A M - 0 0 13 -2,-0.3 2,-0.3 -3,-0.1 -20,-0.1 -0.982 38.9-105.2-137.1 137.8 -10.1 7.8 54.6 37 37 A S S S- 0 0 59 -2,-0.3 -20,-0.1 1,-0.2 -19,-0.1 -0.477 85.7 -27.6 -71.5 128.2 -12.8 8.0 57.4 38 38 A L S S+ 0 0 165 -2,-0.3 -1,-0.2 1,-0.1 0, 0.0 0.864 78.1 164.4 42.0 59.8 -11.8 9.5 60.7 39 39 A P - 0 0 53 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.501 32.5-139.6 -95.3 2.6 -8.1 8.4 60.3 40 40 A G - 0 0 54 19,-0.0 2,-0.2 2,-0.0 -2,-0.0 -0.370 52.7 -3.9 79.7-159.7 -6.5 10.7 63.1 41 41 A R - 0 0 243 -2,-0.1 2,-0.2 1,-0.0 16,-0.0 -0.525 63.4-164.7 -74.0 140.0 -3.2 12.5 62.9 42 42 A W - 0 0 108 -2,-0.2 17,-0.2 17,-0.1 15,-0.1 -0.621 19.0-123.4-110.2 176.8 -0.9 12.2 59.9 43 43 A K E -I 58 0B 142 15,-1.8 15,-3.0 -2,-0.2 2,-0.1 -0.957 36.1-111.5-114.6 136.7 2.7 13.0 59.1 44 44 A P E +I 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.369 40.8 172.3 -69.4 149.8 3.3 15.3 56.2 45 45 A K E -I 56 0B 75 11,-1.7 11,-3.0 -2,-0.1 2,-0.4 -0.982 22.8-138.8-150.7 152.3 5.0 13.9 53.1 46 46 A M E +I 55 0B 108 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.914 22.3 177.9-110.3 140.1 5.8 15.1 49.6 47 47 A I E -I 54 0B 23 7,-2.4 7,-2.8 -2,-0.4 2,-0.2 -0.967 18.0-131.3-140.2 163.0 5.5 13.0 46.6 48 48 A G E +I 53 0B 38 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.585 23.2 166.9-101.7 156.5 6.0 13.5 42.9 49 49 A G E > -I 52 0B 27 3,-1.4 3,-0.8 -2,-0.2 102,-0.1 -0.910 56.4 -74.0-146.7-165.7 3.9 12.8 39.9 50 50 A I T 3 S+ 0 0 36 -2,-0.3 101,-0.2 1,-0.2 3,-0.1 0.845 127.5 43.6 -65.1 -33.4 3.9 13.7 36.2 51 51 A G T 3 S- 0 0 31 99,-2.5 2,-0.3 1,-0.3 -1,-0.2 0.444 123.4 -76.7 -95.6 -2.5 2.7 17.2 36.8 52 52 A G E < -I 49 0B 23 -3,-0.8 -3,-1.4 98,-0.5 2,-0.3 -0.953 67.1 -41.6 134.3-160.0 4.8 18.3 39.8 53 53 A F E -I 48 0B 159 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.803 43.9-162.6-119.7 145.0 4.8 17.6 43.5 54 54 A I E -I 47 0B 19 -7,-2.8 -7,-2.4 -2,-0.3 2,-0.4 -0.951 21.6-121.2-128.0 148.0 2.0 17.3 46.0 55 55 A K E -I 46 0B 171 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.709 38.3-177.8 -82.6 132.7 1.7 17.4 49.8 56 56 A V E -I 45 0B 5 -11,-3.0 -11,-1.7 -2,-0.4 2,-0.6 -0.850 28.7-116.3-132.6 168.3 0.1 14.3 51.2 57 57 A R E -IJ 44 77B 115 20,-2.8 20,-2.3 -2,-0.3 2,-0.5 -0.937 28.9-147.6-109.6 113.8 -0.9 12.9 54.6 58 58 A Q E +IJ 43 76B 40 -15,-3.0 -15,-1.8 -2,-0.6 2,-0.4 -0.758 17.0 179.9 -92.9 125.2 1.0 9.8 55.7 59 59 A Y E - J 0 75B 14 16,-2.1 16,-2.5 -2,-0.5 3,-0.3 -0.987 12.1-156.3-119.3 130.3 -0.7 7.1 57.8 60 60 A D E + 0 0 92 -2,-0.4 14,-0.2 14,-0.2 13,-0.1 -0.630 65.9 24.5-103.6 160.9 1.2 4.1 58.9 61 61 A Q E S+ 0 0 165 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.821 73.9 167.4 58.0 39.4 0.0 0.6 59.9 62 62 A I E - J 0 73B 31 11,-2.5 11,-2.1 -3,-0.3 2,-0.6 -0.706 32.2-138.6 -84.4 129.7 -3.3 0.7 58.0 63 63 A I E + J 0 72B 101 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.774 33.6 172.4 -88.4 120.7 -5.1 -2.6 57.7 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.4 -2,-0.6 2,-0.5 -0.995 29.0-145.4-137.4 130.4 -6.4 -2.7 54.2 65 65 A E E -EJ 14 70B 73 -51,-2.2 -51,-2.4 -2,-0.4 2,-0.5 -0.874 19.0-169.8 -95.6 126.4 -8.1 -5.5 52.2 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.0 -2,-0.5 -53,-0.2 -0.975 70.9 -26.6-123.0 112.0 -7.2 -5.4 48.5 67 67 A A T 3 S- 0 0 36 -55,-3.6 -1,-0.1 -2,-0.5 -54,-0.1 0.873 128.4 -48.5 50.1 39.3 -9.1 -7.6 46.2 68 68 A G T 3 S+ 0 0 57 -56,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.576 117.5 112.2 83.9 2.9 -9.8 -9.9 49.1 69 69 A H E < - J 0 66B 68 -3,-2.0 -3,-2.9 2,-0.0 2,-0.3 -0.941 64.6-125.9-113.8 133.0 -6.1 -10.0 50.3 70 70 A K E + J 0 65B 140 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.557 31.5 170.8 -81.3 136.9 -5.0 -8.5 53.6 71 71 A A E - 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