==== 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 07-MAY-08 3D1Z . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR F.LIU,A.Y.KOVALESKY,Y.TIE,A.K.GHOSH,R.W.HARRISON,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 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 . 23 11.6 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 88 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.8 -0.2 39.4 18.1 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.977 360.0-162.6-112.4 125.5 -0.1 36.9 21.0 3 3 A I E -A 197 0A 34 194,-3.4 194,-2.6 -2,-0.5 2,-0.1 -0.943 4.9-150.6-115.1 119.4 0.8 33.4 19.9 4 4 A T - 0 0 63 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.347 14.3-131.6 -81.1 171.3 0.1 30.5 22.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.146 73.7 108.1-120.8 20.0 2.2 27.4 22.1 6 6 A W S S+ 0 0 196 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.828 93.9 24.3 -62.1 -32.3 -0.3 24.5 22.0 7 7 A K S S- 0 0 156 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.817 111.7 -70.4-124.0 166.3 0.7 24.1 18.4 8 8 A R - 0 0 112 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.378 50.2-119.5 -57.2 133.8 3.9 24.9 16.5 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.539 47.7 170.3 -80.9 81.1 4.1 28.7 16.1 10 10 A L E +D 23 0B 66 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.762 6.6 173.3 -95.8 139.1 4.1 28.9 12.4 11 11 A V E -D 22 0B 21 11,-2.6 11,-2.7 -2,-0.3 2,-0.4 -0.898 35.1-100.5-135.8 164.5 3.8 32.1 10.4 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.733 39.7-177.2 -83.7 135.9 4.0 33.2 6.8 13 13 A I E -DE 20 66B 2 7,-2.7 7,-2.2 -2,-0.4 2,-0.5 -0.876 19.1-144.5-126.3 158.8 7.2 34.9 5.7 14 14 A K E +DE 19 65B 101 51,-2.0 51,-2.5 -2,-0.3 2,-0.3 -0.992 28.6 162.3-126.0 123.9 8.3 36.4 2.4 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.2 -2,-0.5 49,-0.1 -0.992 66.1 -4.3-144.3 130.8 11.9 35.9 1.4 16 16 A G T 3 S- 0 0 50 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.833 129.9 -56.3 57.3 32.1 13.5 36.3 -2.0 17 17 A G T 3 S+ 0 0 61 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.481 116.5 113.1 81.2 -1.0 10.1 37.0 -3.5 18 18 A Q E < -D 15 0B 83 -3,-2.2 -3,-2.3 2,-0.0 2,-0.4 -0.852 61.8-135.3-112.3 140.8 8.8 33.7 -2.2 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.767 34.9 164.1 -93.0 135.8 6.1 33.0 0.5 20 20 A K E -D 13 0B 46 -7,-2.2 -7,-2.7 -2,-0.4 2,-0.4 -0.963 37.0-116.2-144.3 159.7 7.0 30.3 2.9 21 21 A E E -D 12 0B 125 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.864 37.8-179.0 -98.9 141.6 5.8 29.0 6.3 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.6 -2,-0.4 2,-0.4 -0.972 27.4-118.7-143.4 154.9 8.3 29.2 9.2 23 23 A L E -Df 10 84B 6 60,-3.1 62,-3.2 -2,-0.3 2,-0.8 -0.761 22.1-133.3 -90.5 125.8 8.6 28.4 12.8 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.743 36.0-174.5 -78.0 110.5 9.2 31.2 15.3 25 25 A D > - 0 0 15 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.844 28.6-178.3-125.8 98.5 11.9 29.6 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.686 87.2 61.3 -67.2 -16.8 13.4 31.2 20.4 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.457 87.3 85.6 -86.9 -2.5 15.8 28.3 20.7 28 28 A A < - 0 0 16 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.866 61.3-159.9-100.1 122.9 17.5 29.1 17.4 29 29 A D S S+ 0 0 56 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.927 78.4 22.9 -63.6 -42.2 20.2 31.7 17.4 30 30 A D S S- 0 0 53 57,-0.2 2,-0.2 56,-0.1 57,-0.1 -0.868 88.7 -97.7-130.3 158.1 19.9 32.3 13.7 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.564 34.9-168.1 -75.4 132.2 17.3 31.9 11.0 32 32 A V E -gH 76 84B 5 52,-2.1 52,-3.2 -2,-0.2 2,-0.3 -0.994 4.3-173.9-133.4 122.4 17.6 28.8 8.9 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.4 47,-0.2 -0.882 30.6-100.0-118.3 145.5 15.6 28.3 5.6 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.148 66.2 -60.6 -56.3 158.8 15.3 25.4 3.3 35 35 A E S S+ 0 0 118 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.126 79.1 132.8 -50.9 125.2 17.3 25.3 0.1 36 36 A M - 0 0 22 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.926 56.9 -92.0-160.9 163.1 16.6 28.2 -2.1 37 37 A S - 0 0 103 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.657 38.9-179.2 -82.4 140.7 18.5 30.8 -4.1 38 38 A L - 0 0 9 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.972 28.9-107.4-133.7 148.4 19.4 34.2 -2.5 39 39 A P S S+ 0 0 103 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.399 72.5 16.8 -73.1 154.4 21.3 37.1 -4.1 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.243 95.6 -20.4 91.2-168.3 24.8 38.1 -3.1 41 41 A R - 0 0 145 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.373 53.2-178.6 -79.9 156.0 27.7 36.5 -1.3 42 42 A W E -I 59 0B 104 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.969 12.0-158.1-145.9 161.4 27.7 33.7 1.1 43 43 A K E -I 58 0B 86 15,-1.6 15,-3.2 -2,-0.3 2,-0.0 -0.983 30.6-100.3-139.0 151.5 30.0 31.6 3.2 44 44 A P E +I 57 0B 92 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.331 39.9 174.6 -71.1 152.6 29.7 28.1 4.7 45 45 A K E -I 56 0B 81 11,-2.1 11,-2.9 -2,-0.0 2,-0.4 -0.971 24.6-137.8-150.2 154.4 28.8 27.5 8.3 46 46 A M E -I 55 0B 107 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.988 18.6-168.2-115.0 131.0 28.0 24.5 10.6 47 47 A I E -I 54 0B 30 7,-2.3 7,-2.4 -2,-0.4 2,-0.3 -0.932 8.2-151.8-120.3 141.2 25.1 24.7 13.0 48 48 A G E +I 53 0B 44 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.843 30.6 123.8-118.5 150.6 24.5 22.2 15.8 49 49 A G E > -I 52 0B 20 3,-2.4 3,-1.7 -2,-0.3 2,-0.2 -0.794 65.6 -13.0-170.1-151.3 21.5 20.9 17.6 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.1 -2,-0.2 102,-0.5 -0.428 131.8 21.1 -68.7 135.9 19.6 17.8 18.4 51 51 A G T 3 S- 0 0 34 128,-0.2 2,-0.4 100,-0.2 -1,-0.3 0.297 123.4 -86.3 90.1 -18.7 21.1 15.0 16.2 52 52 A G E < S-I 49 0B 27 -3,-1.7 -3,-2.4 100,-0.1 99,-0.3 -0.924 72.1 -19.3 116.2-143.4 24.4 16.8 15.5 53 53 A F E -I 48 0B 140 -2,-0.4 2,-0.4 98,-0.2 -5,-0.2 -0.733 39.6-158.4-111.9 155.7 25.4 19.4 12.9 54 54 A M E -I 47 0B 15 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.4 -0.992 20.6-128.3-127.0 137.7 24.2 20.6 9.6 55 55 A K E +I 46 0B 140 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.722 37.1 171.6 -80.6 134.0 26.2 22.5 6.9 56 56 A V E -I 45 0B 5 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.884 34.7-115.4-136.5 168.1 24.6 25.7 5.7 57 57 A R E -IJ 44 77B 103 20,-2.7 20,-2.6 -2,-0.3 2,-0.6 -0.928 28.5-143.2-103.0 132.2 25.2 28.7 3.5 58 58 A Q E -IJ 43 76B 22 -15,-3.2 -15,-1.6 -2,-0.5 2,-0.4 -0.883 17.6-176.6-102.2 118.4 25.3 32.0 5.4 59 59 A Y E -IJ 42 75B 8 16,-2.7 16,-2.7 -2,-0.6 3,-0.3 -0.926 13.0-151.6-108.7 131.3 23.9 35.0 3.5 60 60 A D E + 0 0 27 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.667 67.2 21.6-103.3 160.8 24.1 38.4 5.2 61 61 A Q E S+ 0 0 131 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.914 76.9 157.7 56.3 50.2 21.8 41.5 4.9 62 62 A I E - J 0 73B 19 11,-2.6 11,-1.9 -3,-0.3 2,-0.4 -0.886 36.0-135.0-106.4 130.7 18.7 39.6 3.6 63 63 A I E + J 0 72B 91 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.726 25.0 180.0 -86.2 133.0 15.3 41.2 4.1 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.0 -2,-0.4 2,-0.6 -0.989 22.7-143.7-129.6 141.1 12.5 39.0 5.3 65 65 A E E -EJ 14 70B 89 -51,-2.5 -51,-2.0 -2,-0.4 2,-0.6 -0.949 20.8-167.3-102.4 120.3 8.9 39.9 5.9 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-1.8 -2,-0.6 -53,-0.2 -0.952 70.1 -29.5-117.2 110.2 7.7 38.0 9.0 67 67 A A T 3 S- 0 0 41 -55,-2.9 -1,-0.2 -2,-0.6 -54,-0.1 0.854 129.4 -44.6 47.7 39.0 4.0 38.0 9.5 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.471 116.5 112.6 91.4 0.4 3.9 41.4 7.9 69 69 A H E < - J 0 66B 70 -3,-1.8 -3,-2.9 2,-0.0 -1,-0.2 -0.944 61.4-134.3-114.2 123.4 6.9 42.9 9.7 70 70 A K E + J 0 65B 131 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.481 31.5 165.0 -75.6 140.6 10.0 43.7 7.8 71 71 A A E - J 0 64B 3 -7,-2.0 -7,-2.7 -2,-0.2 2,-0.4 -0.981 20.8-151.7-149.2 152.0 13.4 42.7 9.2 72 72 A I E + J 0 63B 71 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.984 38.9 99.3-127.6 141.7 16.9 42.4 7.8 73 73 A G E - 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