==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-AUG-11 3TKW . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.AGNISWAMY,J.SAYER,I.WEBER,J.LOUIS . 202 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10215.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 20 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 1 0 0 1 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 . 3 1 3 0 0 2 0 4 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 1 0 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 0 131 0, 0.0 202,-2.1 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 -85.1 -29.2 4.2 -18.7 2 2 A Q E -A 202 0A 120 200,-0.3 2,-0.6 201,-0.2 200,-0.3 -0.735 360.0-164.0 -97.8 115.0 -29.2 7.1 -21.2 3 3 A I E -A 201 0A 40 198,-4.5 198,-2.7 -2,-0.7 2,-0.1 -0.799 7.7-150.6 -98.3 117.0 -28.1 10.5 -20.0 4 4 A T - 0 0 67 -2,-0.6 3,-0.3 196,-0.2 196,-0.1 -0.426 11.0-138.3 -76.4 161.3 -28.9 13.4 -22.3 5 5 A L S S+ 0 0 2 194,-0.4 190,-0.2 1,-0.2 189,-0.1 0.103 71.8 110.8-116.1 19.3 -26.7 16.4 -22.1 6 6 A W S S+ 0 0 179 189,-0.1 2,-0.2 188,-0.1 -1,-0.2 0.844 92.8 21.9 -61.4 -32.0 -29.2 19.1 -22.2 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.761 112.3 -68.5-122.2 172.7 -28.1 19.8 -18.5 8 8 A R - 0 0 95 -2,-0.2 2,-2.0 1,-0.1 123,-0.1 -0.476 50.4-119.3 -62.6 133.0 -24.9 18.9 -16.6 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.523 48.6 172.6 -76.2 81.5 -24.7 15.1 -16.2 10 10 A L E +C 23 0B 68 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.772 7.9 173.9 -97.6 136.6 -24.7 15.2 -12.4 11 11 A V E -C 22 0B 21 11,-2.9 11,-2.8 -2,-0.4 2,-0.4 -0.876 32.6-109.6-131.3 165.1 -24.9 12.0 -10.2 12 12 A T E -C 21 0B 79 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.832 35.7-169.1 -94.8 134.8 -24.7 11.2 -6.5 13 13 A I E -CD 20 66B 1 7,-3.0 7,-2.5 -2,-0.4 2,-0.5 -0.864 17.7-144.0-118.2 156.7 -21.6 9.3 -5.4 14 14 A K E +CD 19 65B 90 51,-2.7 51,-2.3 -2,-0.3 2,-0.3 -0.996 33.2 156.8-118.9 121.9 -20.7 7.6 -2.1 15 15 A I E > -CD 18 64B 1 3,-2.5 3,-2.3 -2,-0.5 49,-0.1 -0.989 64.3 -1.8-146.7 134.0 -17.0 7.9 -1.2 16 16 A G T 3 S- 0 0 44 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.846 129.1 -58.0 55.1 32.3 -15.3 7.6 2.1 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.585 117.9 103.0 77.0 5.3 -18.6 7.1 3.8 18 18 A Q E < -C 15 0B 80 -3,-2.3 -3,-2.5 2,-0.0 2,-0.4 -0.897 66.9-127.3-120.2 157.0 -20.1 10.4 2.5 19 19 A L E +C 14 0B 116 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.812 34.2 169.2 -98.0 137.6 -22.5 11.3 -0.2 20 20 A K E -C 13 0B 32 -7,-2.5 -7,-3.0 -2,-0.4 2,-0.4 -0.930 34.1-116.4-138.8 162.4 -21.5 13.9 -2.8 21 21 A E E +C 12 0B 120 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.844 39.2 179.2 -95.7 140.2 -22.7 15.3 -6.1 22 22 A A E -C 11 0B 1 -11,-2.8 -11,-2.9 -2,-0.4 2,-0.5 -0.988 27.5-120.9-146.3 157.0 -20.3 14.8 -9.1 23 23 A L E -Ce 10 84B 4 60,-3.1 62,-2.9 -2,-0.3 2,-0.7 -0.801 21.7-132.3 -96.5 125.7 -20.1 15.5 -12.8 24 24 A L E - e 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.698 35.9-173.4 -76.2 112.6 -19.7 12.6 -15.2 25 25 A D > + 0 0 14 60,-2.7 3,-1.8 -2,-0.7 62,-0.3 -0.833 29.4 179.5-126.8 98.2 -16.9 14.0 -17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.717 87.1 62.9 -66.2 -19.2 -15.6 12.3 -20.5 27 27 A G T 3 S+ 0 0 19 100,-0.1 2,-0.5 85,-0.1 -1,-0.3 0.438 89.0 83.7 -82.6 -3.5 -13.0 15.1 -20.9 28 28 A A < - 0 0 10 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.883 57.7-165.7-104.8 122.8 -11.3 14.2 -17.6 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.878 78.5 36.5 -64.1 -38.5 -8.7 11.4 -17.6 30 30 A D S S- 0 0 61 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.821 85.1-111.0-122.4 151.1 -8.8 11.2 -13.8 31 31 A T E -f 75 0B 0 43,-0.5 45,-2.5 -2,-0.3 2,-0.4 -0.729 34.5-171.8 -80.3 127.4 -11.4 11.5 -11.0 32 32 A V E -fG 76 84B 4 52,-1.9 52,-3.2 -2,-0.4 2,-0.3 -0.997 2.2-173.9-129.9 123.2 -10.9 14.6 -8.9 33 33 A I E -f 77 0B 0 43,-2.6 45,-2.2 -2,-0.4 47,-0.2 -0.900 30.2-101.5-117.9 146.1 -12.9 15.3 -5.7 34 34 A E - 0 0 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.109 67.9 -55.9 -58.8 161.7 -13.0 18.4 -3.4 35 35 A E S S+ 0 0 110 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.146 80.0 133.2 -51.7 129.8 -11.0 18.3 -0.2 36 36 A M - 0 0 14 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.932 55.1 -96.5-162.9 165.0 -11.9 15.4 2.1 37 37 A S - 0 0 101 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.784 36.2-178.6 -91.5 139.2 -10.1 12.7 4.1 38 38 A L - 0 0 16 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.973 28.4-107.8-129.4 148.5 -9.6 9.2 2.6 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.387 72.1 18.1 -73.8 156.4 -7.9 6.3 4.3 40 40 A G S S- 0 0 52 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.316 96.6 -19.9 85.5-158.2 -4.5 4.9 3.5 41 41 A R + 0 0 222 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.417 54.0 178.3 -87.9 158.1 -1.4 6.2 1.7 42 42 A W E -H 59 0B 134 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.951 14.6-152.1-146.0 165.1 -1.2 9.0 -0.8 43 43 A K E -H 58 0B 107 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.986 30.8-101.9-139.9 149.2 1.3 10.9 -2.9 44 44 A P E +H 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.358 41.6 174.8 -72.0 150.0 1.3 14.4 -4.2 45 45 A K E -H 56 0B 76 11,-2.0 11,-3.1 -2,-0.1 2,-0.4 -0.974 24.8-138.2-148.8 150.8 0.4 15.1 -7.9 46 46 A M E -H 55 0B 113 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.974 21.6-171.6-111.2 134.1 -0.1 18.1 -10.1 47 47 A I E -H 54 0B 17 7,-2.5 7,-2.4 -2,-0.4 2,-0.4 -0.976 8.9-146.7-130.8 139.6 -3.0 18.1 -12.6 48 48 A G E +H 53 0B 46 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.848 21.9 160.3-111.1 138.8 -3.7 20.7 -15.3 49 49 A G E > -H 52 0B 19 3,-2.6 3,-1.8 105,-0.4 104,-0.1 -0.588 60.5 -53.4-134.4-161.9 -7.0 21.9 -16.7 50 50 A I T 3 S+ 0 0 33 1,-0.3 105,-0.1 -2,-0.2 3,-0.1 0.849 133.6 34.6 -51.1 -41.9 -8.2 24.9 -18.7 51 51 A G T 3 S- 0 0 24 103,-1.2 -1,-0.3 105,-0.3 2,-0.2 0.033 122.4 -83.6-109.5 27.2 -6.8 27.6 -16.3 52 52 A G E < -H 49 0B 30 -3,-1.8 -3,-2.6 102,-0.3 2,-0.3 -0.658 64.0 -33.4 111.3-157.5 -3.6 25.9 -15.1 53 53 A F E -H 48 0B 138 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.696 36.5-167.4-104.9 151.8 -2.5 23.4 -12.5 54 54 A I E -H 47 0B 22 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.4 -0.950 26.1-119.2-126.9 152.6 -3.6 22.4 -9.0 55 55 A K E +H 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.781 38.9 175.7 -89.5 133.1 -1.8 20.2 -6.5 56 56 A V E -H 45 0B 3 -11,-3.1 -11,-2.0 -2,-0.4 2,-0.5 -0.844 33.0-114.9-131.3 165.6 -3.8 17.2 -5.4 57 57 A R E -HI 44 77B 50 20,-2.7 20,-2.1 -2,-0.3 2,-0.6 -0.928 28.8-143.4-100.2 129.8 -3.3 14.1 -3.2 58 58 A Q E -HI 43 76B 31 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.5 -0.854 18.2-175.8 -98.4 116.0 -3.4 10.8 -5.2 59 59 A Y E -HI 42 75B 8 16,-2.5 16,-2.8 -2,-0.6 3,-0.3 -0.946 11.5-152.2-108.2 126.1 -5.1 7.9 -3.4 60 60 A D E + 0 0 73 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.636 67.1 19.0 -99.9 160.4 -5.1 4.5 -5.0 61 61 A Q E S+ 0 0 160 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.900 76.5 162.7 49.0 53.0 -7.5 1.6 -4.8 62 62 A I E - I 0 73B 15 11,-2.8 11,-1.9 -3,-0.3 2,-0.4 -0.846 32.5-136.9 -98.1 130.8 -10.4 3.7 -3.4 63 63 A I E + I 0 72B 104 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.729 27.8 177.4 -90.9 134.7 -13.9 2.1 -3.7 64 64 A I E -DI 15 71B 2 7,-2.7 7,-3.2 -2,-0.4 2,-0.5 -0.932 27.1-141.6-133.1 157.0 -16.7 4.4 -4.8 65 65 A E E -DI 14 70B 73 -51,-2.3 -51,-2.7 -2,-0.3 2,-0.6 -0.987 20.5-170.7-117.3 116.0 -20.4 4.0 -5.5 66 66 A I E > S-DI 13 69B 0 3,-2.3 3,-2.0 -2,-0.5 -53,-0.2 -0.938 72.8 -28.8-115.8 110.5 -21.5 6.1 -8.5 67 67 A A T 3 S- 0 0 45 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.814 130.1 -44.6 52.0 29.9 -25.2 6.4 -9.1 68 68 A G T 3 S+ 0 0 63 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.216 115.4 111.5 103.0 -15.7 -25.5 3.0 -7.5 69 69 A H E < - I 0 66B 86 -3,-2.0 -3,-2.3 24,-0.0 2,-0.2 -0.830 60.7-137.4 -97.6 122.4 -22.6 1.1 -9.2 70 70 A K E + I 0 65B 160 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.3 -0.554 32.2 163.8 -80.4 143.7 -19.6 0.1 -7.1 71 71 A A E - I 0 64B 10 -7,-3.2 -7,-2.7 -2,-0.2 2,-0.4 -0.951 24.8-142.4-145.9 166.5 -16.2 0.7 -8.6 72 72 A I E + I 0 63B 81 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.996 39.9 101.4-134.4 143.3 -12.5 0.9 -7.6 73 73 A G E - I 0 62B 16 -11,-1.9 -11,-2.8 -2,-0.4 2,-0.3 -0.989 65.7 -38.8 178.1-166.7 -9.7 3.1 -8.7 74 74 A T E - 0 0 42 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.600 45.4-166.1 -79.5 139.2 -7.5 6.1 -8.1 75 75 A V E -fI 31 59B 0 -16,-2.8 -16,-2.5 -2,-0.3 2,-0.4 -0.999 7.7-151.8-124.8 128.8 -9.1 9.3 -6.7 76 76 A L E -fI 32 58B 2 -45,-2.5 -43,-2.6 -2,-0.4 2,-0.4 -0.854 12.6-159.7 -96.6 138.1 -7.3 12.7 -6.7 77 77 A V E +fI 33 57B 0 -20,-2.1 -20,-2.7 -2,-0.4 -43,-0.2 -0.982 35.1 97.6-124.3 127.3 -8.3 15.0 -3.8 78 78 A G S S- 0 0 0 -45,-2.2 2,-2.4 -2,-0.4 -43,-0.2 -0.969 78.8 -40.5 177.3-172.2 -7.7 18.7 -4.0 79 79 A P + 0 0 81 0, 0.0 76,-0.3 0, 0.0 -45,-0.1 -0.300 67.7 151.7 -78.6 59.2 -9.2 22.2 -4.6 80 80 A T - 0 0 12 -2,-2.4 -45,-0.1 -47,-0.2 74,-0.1 -0.682 46.8-137.3 -83.2 141.1 -11.2 21.4 -7.7 81 81 A P S S+ 0 0 92 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.678 89.0 28.1 -73.1 -14.6 -14.3 23.7 -8.1 82 82 A V S S- 0 0 46 -50,-0.1 2,-0.4 -59,-0.0 -60,-0.1 -0.988 86.0-114.1-142.2 140.1 -16.5 20.7 -9.1 83 83 A N - 0 0 9 -62,-0.4 -60,-3.1 -2,-0.3 2,-0.5 -0.631 42.0-166.0 -73.7 125.5 -16.3 17.0 -8.2 84 84 A I E -eG 23 32B 20 -52,-3.2 -52,-1.9 -2,-0.4 2,-0.7 -0.961 21.9-150.6-126.6 131.4 -15.6 15.2 -11.4 85 85 A I E -e 24 0B 0 -62,-2.9 -60,-2.7 -2,-0.5 -57,-0.2 -0.884 29.8-162.5 -93.1 111.2 -15.8 11.5 -12.3 86 86 A G >> - 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