==== 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 27-APR-08 3CYW . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR F.LIU,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 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 . 22 11.1 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 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,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 156.1 -29.3 3.7 -18.0 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.984 360.0-161.4-106.6 116.2 -29.2 6.0 -21.0 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.7 -2,-0.5 2,-0.1 -0.904 3.9-150.9-105.4 115.9 -28.3 9.5 -19.9 4 4 A T - 0 0 63 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.346 12.8-133.9 -78.0 165.6 -29.1 12.3 -22.2 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.137 74.1 108.1-114.5 21.3 -27.0 15.5 -22.1 6 6 A W S S+ 0 0 193 2,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.805 93.7 24.0 -64.9 -29.0 -29.6 18.2 -22.1 7 7 A K S S- 0 0 165 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.804 110.8 -71.0-125.6 167.3 -28.5 18.8 -18.5 8 8 A R - 0 0 107 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.404 50.8-118.2 -56.8 132.0 -25.3 18.0 -16.5 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.504 48.4 171.1 -79.1 78.0 -25.0 14.2 -16.0 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.722 6.0 173.1 -91.1 135.2 -25.1 14.2 -12.3 11 11 A V E -D 22 0B 20 11,-2.8 11,-2.8 -2,-0.4 2,-0.4 -0.884 34.4-105.0-132.9 161.9 -25.3 11.0 -10.3 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.799 38.8-173.7 -89.6 136.4 -25.2 10.0 -6.6 13 13 A I E -DE 20 66B 2 7,-2.6 7,-2.1 -2,-0.4 2,-0.5 -0.874 18.6-145.2-124.1 156.1 -22.0 8.4 -5.5 14 14 A K E +DE 19 65B 105 51,-2.1 51,-2.2 -2,-0.3 2,-0.3 -0.993 29.3 159.6-122.3 125.1 -20.9 6.7 -2.2 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.4 -2,-0.5 49,-0.1 -0.985 65.6 -5.2-147.4 133.3 -17.3 7.1 -1.3 16 16 A G T 3 S- 0 0 47 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.837 129.4 -56.3 49.0 40.3 -15.5 6.8 2.1 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.475 116.4 113.5 71.8 7.4 -18.9 6.3 3.7 18 18 A Q E < -D 15 0B 79 -3,-2.4 -3,-2.4 2,-0.0 2,-0.5 -0.840 62.5-134.6-109.5 144.7 -20.2 9.6 2.3 19 19 A L E +D 14 0B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.864 34.3 168.9 -93.2 135.5 -22.9 10.4 -0.2 20 20 A K E -D 13 0B 28 -7,-2.1 -7,-2.6 -2,-0.5 2,-0.4 -0.915 34.9-121.8-136.7 157.4 -21.9 12.9 -2.8 21 21 A E E -D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.890 39.1-179.0 -94.0 138.1 -23.3 14.3 -6.1 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.8 -2,-0.4 2,-0.4 -0.981 27.1-120.0-142.7 155.1 -20.8 13.8 -9.0 23 23 A L E -Df 10 84B 9 60,-2.8 62,-3.2 -2,-0.3 2,-0.8 -0.780 21.6-132.5 -90.7 128.0 -20.5 14.6 -12.7 24 24 A L E - f 0 85B 1 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.746 37.4-174.0 -78.7 110.1 -20.0 11.7 -15.2 25 25 A D > - 0 0 17 60,-2.8 3,-1.8 -2,-0.8 62,-0.3 -0.829 32.1-179.4-127.0 100.4 -17.2 13.3 -17.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.700 87.3 63.7 -67.1 -16.2 -15.7 11.8 -20.3 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.448 87.0 84.5 -83.7 -4.0 -13.3 14.7 -20.4 28 28 A A < - 0 0 13 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.909 61.5-160.2-105.1 121.6 -11.6 13.8 -17.2 29 29 A D S S+ 0 0 57 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.897 79.1 19.8 -61.4 -42.5 -8.8 11.2 -17.2 30 30 A D S S- 0 0 44 57,-0.2 2,-0.2 56,-0.1 57,-0.1 -0.914 88.4 -95.7-133.5 158.4 -9.2 10.5 -13.5 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.538 37.2-171.1 -72.1 133.0 -11.8 10.9 -10.8 32 32 A V E -gH 76 84B 3 52,-1.9 52,-3.1 -2,-0.2 2,-0.3 -0.999 1.7-172.4-135.7 127.4 -11.4 14.0 -8.6 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.2 -0.881 30.3-100.7-120.5 144.8 -13.4 14.7 -5.4 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.143 69.6 -54.8 -60.5 163.1 -13.7 17.7 -3.2 35 35 A E S S+ 0 0 110 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.092 80.8 133.7 -50.3 129.0 -11.6 17.8 0.0 36 36 A M - 0 0 17 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.949 54.9 -98.2-161.0 165.5 -12.4 14.8 2.2 37 37 A S + 0 0 98 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.775 36.9 179.5 -92.9 142.5 -10.5 12.2 4.2 38 38 A L - 0 0 10 -2,-0.4 2,-0.1 2,-0.1 39,-0.0 -0.965 30.3-103.1-132.2 152.3 -9.8 8.8 2.7 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.377 73.6 18.8 -74.4 154.6 -7.9 5.9 4.2 40 40 A G S S- 0 0 30 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.252 95.2 -26.1 93.7-173.8 -4.4 4.8 3.4 41 41 A R - 0 0 216 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.333 53.9-176.1 -75.5 155.9 -1.3 6.4 1.7 42 42 A W E -I 59 0B 127 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.950 11.9-155.6-144.7 166.7 -1.4 9.1 -0.8 43 43 A K E -I 58 0B 98 15,-1.4 15,-3.3 -2,-0.3 2,-0.1 -0.991 27.9-104.9-143.9 149.5 0.9 11.1 -3.0 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.410 38.4 168.4 -78.3 155.6 0.7 14.5 -4.5 45 45 A K E -I 56 0B 71 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.975 28.1-130.1-153.3 155.7 -0.0 15.2 -8.1 46 46 A M E -I 55 0B 110 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.943 23.6-172.0-106.1 139.6 -1.0 18.2 -10.3 47 47 A I E -I 54 0B 29 7,-2.6 7,-2.5 -2,-0.4 2,-0.4 -0.916 12.0-137.5-126.1 156.0 -3.9 18.0 -12.7 48 48 A V E +I 53 0B 73 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.902 30.7 140.9-122.1 138.7 -5.0 20.5 -15.4 49 49 A G E > -I 52 0B 17 3,-2.5 3,-2.1 -2,-0.4 2,-0.3 -0.734 62.9 -37.2-145.2-162.6 -8.2 22.0 -16.6 50 50 A I T 3 S+ 0 0 22 1,-0.3 101,-1.9 -2,-0.2 102,-0.6 -0.531 131.5 28.5 -64.4 127.7 -9.8 25.2 -17.7 51 51 A G T 3 S- 0 0 29 128,-0.3 2,-0.3 -2,-0.3 -1,-0.3 0.262 122.4 -89.0 98.0 -13.1 -8.1 27.8 -15.6 52 52 A G E < -I 49 0B 25 -3,-2.1 -3,-2.5 100,-0.1 2,-0.2 -0.799 67.8 -16.9 115.1-155.4 -4.9 25.9 -15.0 53 53 A F E -I 48 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.614 40.2-166.4 -97.1 152.4 -3.6 23.4 -12.5 54 54 A I E -I 47 0B 17 -7,-2.5 -7,-2.6 -2,-0.2 2,-0.4 -0.965 23.0-123.9-130.1 151.9 -4.6 22.2 -9.1 55 55 A K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.785 36.7 175.3 -91.2 132.6 -2.7 20.2 -6.6 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.863 32.1-116.6-131.9 163.5 -4.4 17.0 -5.5 57 57 A R E -IJ 44 77B 52 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.939 27.7-142.2-102.1 130.1 -3.7 14.0 -3.3 58 58 A Q E -IJ 43 76B 37 -15,-3.3 -15,-1.4 -2,-0.5 2,-0.4 -0.868 18.5-176.5 -99.3 116.5 -3.7 10.7 -5.1 59 59 A Y E -IJ 42 75B 8 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.935 14.6-147.9-110.4 130.0 -5.3 7.7 -3.2 60 60 A D E + 0 0 66 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.643 67.5 18.4-100.8 158.9 -5.1 4.3 -4.9 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.887 76.8 159.4 55.1 50.9 -7.5 1.3 -4.8 62 62 A I E - J 0 73B 18 11,-2.8 11,-1.9 -3,-0.3 2,-0.4 -0.839 34.4-134.8 -99.8 133.6 -10.5 3.3 -3.4 63 63 A I E + J 0 72B 107 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.784 24.5 178.9 -94.7 132.6 -14.1 1.8 -3.9 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.2 -2,-0.4 2,-0.6 -0.994 23.3-142.7-129.9 136.5 -16.8 4.0 -5.1 65 65 A E E -EJ 14 70B 76 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.6 -0.925 21.3-164.9 -97.7 117.9 -20.4 3.1 -5.8 66 66 A I E > S-EJ 13 69B 0 3,-3.5 3,-1.9 -2,-0.6 -53,-0.2 -0.921 71.1 -27.3-111.2 112.7 -21.6 5.1 -8.8 67 67 A A T 3 S- 0 0 39 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.863 130.5 -46.8 49.3 39.6 -25.3 5.2 -9.4 68 68 A G T 3 S+ 0 0 48 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.359 117.7 114.8 85.2 3.9 -25.4 1.8 -7.6 69 69 A H E < - J 0 66B 75 -3,-1.9 -3,-3.5 2,-0.0 2,-0.3 -0.924 61.1-134.9-110.1 123.7 -22.5 0.3 -9.5 70 70 A K E + J 0 65B 160 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.577 30.1 166.3 -82.4 138.7 -19.3 -0.6 -7.6 71 71 A A E - J 0 64B 8 -7,-2.2 -7,-2.5 -2,-0.3 2,-0.4 -0.961 19.1-151.5-142.0 157.3 -15.9 0.4 -9.1 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.995 38.6 94.7-132.9 140.3 -12.4 0.5 -7.7 73 73 A G E - 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