==== 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 19-SEP-06 2IEN . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.TIE,P.I.BOROSS,Y.F.WANG,L.GADDIS,D.MANNA,A.K.HUSSAIN,S.LES . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9911.0 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 . 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 . 23 11.6 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 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 84 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 177.3 -0.5 38.5 18.1 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.985 360.0-160.5-108.1 121.9 -0.3 36.4 21.2 3 3 A I E -A 197 0A 33 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.912 3.2-151.2-112.6 117.7 0.6 32.9 20.2 4 4 A T - 0 0 71 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.381 15.2-131.2 -80.9 169.8 -0.1 30.0 22.6 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.167 73.9 109.3-118.1 19.7 2.1 27.0 22.4 6 6 A W S S+ 0 0 186 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.818 92.9 25.6 -59.8 -32.0 -0.3 24.1 22.3 7 7 A K S S- 0 0 152 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.813 110.6 -72.5-123.5 168.0 0.7 23.7 18.7 8 8 A R - 0 0 110 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.401 49.2-119.4 -60.2 134.4 3.9 24.5 16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.524 48.6 170.2 -82.4 79.5 4.1 28.3 16.3 10 10 A L E +D 23 0B 69 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.758 6.5 174.2 -91.2 137.8 4.1 28.3 12.5 11 11 A V E -D 22 0B 20 11,-2.7 11,-2.4 -2,-0.3 2,-0.4 -0.911 33.6-103.0-135.0 165.1 3.8 31.4 10.5 12 12 A T E -D 21 0B 90 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.768 38.6-174.8 -88.1 133.7 3.9 32.5 6.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.4 -2,-0.4 2,-0.5 -0.868 19.5-144.1-120.7 158.5 7.0 34.3 5.7 14 14 A K E +DE 19 65B 84 51,-2.1 51,-2.4 -2,-0.3 2,-0.4 -0.995 30.6 159.8-123.0 122.0 8.0 35.9 2.5 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.5 -2,-0.5 49,-0.1 -0.994 66.5 -3.3-145.6 132.7 11.7 35.5 1.5 16 16 A G T 3 S- 0 0 47 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.801 129.7 -57.7 55.0 30.7 13.4 35.9 -1.8 17 17 A G T 3 S+ 0 0 75 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.449 116.5 113.1 81.7 1.2 9.9 36.5 -3.3 18 18 A Q E < -D 15 0B 85 -3,-2.5 -3,-2.5 2,-0.0 2,-0.4 -0.871 63.3-134.3-110.9 138.9 8.7 33.2 -2.1 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.787 34.9 167.6 -88.5 132.4 6.0 32.4 0.6 20 20 A K E -D 13 0B 30 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.4 -0.931 35.7-118.7-137.7 160.9 7.1 29.7 3.0 21 21 A E E +D 12 0B 125 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.869 39.1 177.4 -96.7 137.1 5.9 28.3 6.3 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.5 -0.978 28.6-117.4-144.5 157.2 8.4 28.7 9.2 23 23 A L E -Df 10 84B 4 60,-2.8 62,-3.0 -2,-0.3 2,-0.7 -0.797 21.7-131.6 -95.2 125.7 8.6 28.0 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.727 36.8-173.3 -75.3 110.1 9.1 30.8 15.4 25 25 A D > + 0 0 14 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.845 29.6 179.0-127.4 97.4 12.0 29.3 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.679 86.5 62.1 -66.2 -17.0 13.3 30.9 20.5 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.415 87.9 85.4 -87.0 -1.6 15.8 28.1 20.8 28 28 A A < - 0 0 14 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.894 59.4-162.5-103.2 124.1 17.5 29.0 17.5 29 29 A D S S+ 0 0 49 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.895 78.3 28.2 -64.2 -40.4 20.2 31.6 17.5 30 30 A D S S- 0 0 52 57,-0.2 2,-0.3 56,-0.1 57,-0.1 -0.843 86.6-103.3-129.0 155.6 20.0 32.1 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.672 35.7-171.5 -77.2 126.5 17.4 31.8 11.1 32 32 A V E -gH 76 84B 5 52,-1.9 52,-3.0 -2,-0.3 2,-0.3 -0.997 2.1-173.7-133.9 123.0 17.8 28.6 8.9 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 47,-0.2 -0.877 29.7-102.6-119.2 144.5 15.7 28.0 5.7 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.175 68.3 -55.0 -58.4 161.2 15.5 25.0 3.4 35 35 A E S S+ 0 0 109 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.088 79.2 132.7 -53.0 130.9 17.4 25.1 0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.940 55.3 -96.5-162.5 162.0 16.6 28.1 -2.0 37 37 A S - 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.719 37.6-179.3 -85.9 140.0 18.4 30.7 -4.0 38 38 A L - 0 0 11 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.968 29.2-103.7-132.3 152.6 19.1 34.1 -2.5 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.402 72.6 14.6 -75.4 155.0 20.9 37.1 -4.0 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.173 95.5 -19.1 84.9-167.3 24.4 38.3 -3.2 41 41 A R - 0 0 143 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.369 53.8-179.1 -75.5 155.8 27.4 36.9 -1.5 42 42 A W - 0 0 127 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.956 12.8-155.9-144.3 165.6 27.5 34.0 0.9 43 43 A K E -I 58 0B 102 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.984 30.4-102.1-139.7 150.5 30.0 32.1 2.9 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.415 40.9 172.4 -73.6 151.0 29.9 28.5 4.3 45 45 A K E -I 56 0B 77 11,-2.2 11,-2.9 -2,-0.1 2,-0.4 -0.972 25.9-137.2-148.3 154.3 29.0 27.8 7.9 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.978 20.8-172.4-114.9 134.9 28.4 24.8 10.1 47 47 A I E -I 54 0B 21 7,-2.1 7,-2.5 -2,-0.4 2,-0.3 -0.967 8.1-151.4-127.4 144.5 25.5 24.9 12.6 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.2 5,-0.3 2,-0.2 -0.888 24.6 142.9-124.4 144.3 24.7 22.2 15.2 49 49 A G E > -I 52 0B 22 3,-2.6 3,-1.8 -2,-0.3 2,-0.2 -0.642 64.3 -31.1-152.4-154.6 21.7 21.0 17.0 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-1.5 -2,-0.2 102,-0.5 -0.460 133.1 29.5 -69.1 138.4 20.2 17.8 18.3 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 -2,-0.2 -1,-0.3 0.320 122.5 -90.0 98.6 -24.1 21.5 15.2 15.8 52 52 A G E < -I 49 0B 28 -3,-1.8 -3,-2.6 100,-0.1 99,-0.4 -0.829 65.0 -26.6 111.9-154.0 24.8 17.0 15.0 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.718 38.4-164.9-108.5 153.1 25.8 19.6 12.4 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-2.1 -2,-0.3 2,-0.4 -0.951 25.1-119.9-125.2 154.3 24.8 20.6 8.9 55 55 A K E +I 46 0B 134 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.797 38.3 175.5 -91.3 135.1 26.6 22.8 6.4 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.5 -0.864 32.9-115.7-132.4 166.1 24.7 25.9 5.3 57 57 A R E -IJ 44 77B 50 20,-2.6 20,-2.3 -2,-0.3 2,-0.7 -0.921 29.2-143.7-101.8 126.5 25.3 29.0 3.2 58 58 A Q E -IJ 43 76B 28 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.5 -0.853 18.1-176.7 -96.7 116.0 25.3 32.2 5.2 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.6 -2,-0.7 3,-0.3 -0.948 11.6-152.6-109.2 131.1 23.7 35.2 3.4 60 60 A D E + 0 0 28 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.622 67.3 22.9-101.3 159.7 23.8 38.6 5.2 61 61 A Q E S+ 0 0 151 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.920 77.6 158.6 56.8 48.2 21.4 41.6 4.9 62 62 A I E - J 0 73B 14 11,-2.6 11,-2.0 -3,-0.3 2,-0.4 -0.873 34.9-136.3-101.9 133.6 18.4 39.5 3.7 63 63 A I E + J 0 72B 83 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.728 24.7 177.4 -90.7 132.4 14.9 40.9 4.1 64 64 A I E -EJ 15 71B 0 7,-2.8 7,-2.5 -2,-0.4 2,-0.6 -0.987 23.7-143.1-130.1 143.7 12.2 38.6 5.3 65 65 A E E -EJ 14 70B 69 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.6 -0.943 21.1-166.5-100.3 121.7 8.5 39.5 6.0 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.1 -2,-0.6 -53,-0.2 -0.962 69.7 -29.9-119.4 113.0 7.4 37.4 9.0 67 67 A A T 3 S- 0 0 40 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.858 129.4 -45.2 47.6 41.3 3.7 37.3 9.7 68 68 A G T 3 S+ 0 0 76 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.408 116.7 111.4 86.7 -3.3 3.5 40.7 8.1 69 69 A H E < - J 0 66B 73 -3,-2.1 -3,-3.0 2,-0.0 2,-0.3 -0.907 61.8-134.3-110.0 125.3 6.5 42.3 9.9 70 70 A K E + J 0 65B 145 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.556 30.6 167.0 -81.3 136.1 9.6 43.2 7.9 71 71 A A E - 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