==== 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 26-AUG-11 3TKG . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.AGNISWAMY,J.SAYER,I.WEBER,J.LOUIS . 406 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19737.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 36.0 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 53 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 4 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 8 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 0 PARALLEL BRIDGES PER LADDER . 4 4 6 0 0 4 2 6 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 2 0 0 0 4 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 -4 A S 0 0 100 0, 0.0 202,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 170.0 17.9 19.4 18.7 2 -3 A F + 0 0 211 1,-0.2 0, 0.0 2,-0.1 0, 0.0 0.911 360.0 40.0 -62.0 -36.6 14.1 19.1 18.7 3 -2 A N S S+ 0 0 115 1,-0.3 -1,-0.2 200,-0.0 0, 0.0 0.803 130.6 28.0 -84.0 -25.4 13.8 21.5 15.8 4 -1 A F S S- 0 0 106 199,-0.1 -1,-0.3 2,-0.0 -2,-0.1 -0.663 90.1-161.5-133.7 73.7 16.8 20.1 13.9 5 1 A P - 0 0 36 0, 0.0 198,-2.4 0, 0.0 2,-0.7 -0.171 18.5-139.7 -69.0 148.4 17.1 16.5 14.9 6 2 A Q E -A 202 0A 119 196,-0.2 2,-0.6 -5,-0.1 196,-0.2 -0.943 27.4-154.2 -97.6 116.0 20.0 14.3 14.5 7 3 A I E -A 201 0A 31 194,-3.6 194,-2.7 -2,-0.7 2,-0.1 -0.834 3.7-152.9-105.5 119.5 18.5 11.0 13.4 8 4 A T - 0 0 73 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.428 15.6-132.7 -78.9 165.8 20.4 7.8 14.1 9 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.078 70.9 114.0-116.8 24.0 19.7 4.9 11.8 10 6 A W S S+ 0 0 196 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.865 91.3 20.0 -60.0 -35.2 19.1 2.0 14.3 11 7 A K S S- 0 0 149 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.782 111.5 -67.9-124.4 169.8 15.6 2.0 12.9 12 8 A R - 0 0 124 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.345 51.8-118.6 -57.7 133.9 14.0 3.2 9.7 13 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.513 49.4 169.4 -79.2 78.1 14.0 7.1 9.7 14 10 A L E +D 27 0B 76 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.713 6.2 172.5 -91.6 141.9 10.3 7.6 9.6 15 11 A V E -D 26 0B 15 11,-2.6 11,-2.6 -2,-0.3 2,-0.4 -0.917 35.4-102.2-137.3 164.6 8.7 11.0 10.2 16 12 A T E -D 25 0B 67 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.754 39.3-174.1 -87.6 133.4 5.2 12.5 9.9 17 13 A I E -DE 24 70B 2 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.889 18.1-143.5-119.9 159.1 4.5 14.6 6.9 18 14 A K E +DE 23 69B 92 51,-2.6 51,-2.2 -2,-0.3 2,-0.3 -0.988 31.1 157.0-123.2 127.2 1.6 16.7 5.8 19 15 A I E > +DE 22 68B 2 3,-2.2 3,-2.1 -2,-0.5 49,-0.1 -0.994 65.6 1.7-149.6 130.8 0.6 16.8 2.1 20 16 A G T 3 S- 0 0 50 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.843 130.9 -57.8 61.9 26.8 -2.6 17.6 0.4 21 17 A G T 3 S+ 0 0 73 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.375 116.0 113.6 84.7 -2.7 -4.1 18.3 3.8 22 18 A Q E < -D 19 0B 61 -3,-2.1 -3,-2.2 2,-0.0 2,-0.4 -0.780 63.7-133.3-111.2 146.6 -3.3 14.8 5.1 23 19 A L E +D 18 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.816 36.7 163.9 -93.1 136.3 -1.0 13.5 7.7 24 20 A K E -D 17 0B 35 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.4 -0.942 37.1-117.4-143.3 160.7 1.1 10.5 6.6 25 21 A E E +D 16 0B 91 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.882 38.2 177.2 -98.4 138.1 4.2 8.6 7.7 26 22 A A E -D 15 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.973 28.8-115.6-142.4 159.9 7.2 8.7 5.3 27 23 A L E -Df 14 88B 13 60,-2.9 62,-3.1 -2,-0.3 2,-0.7 -0.798 21.9-132.7 -93.1 124.8 10.8 7.5 5.1 28 24 A L E - f 0 89B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.721 35.4-173.7 -78.2 115.6 13.6 10.0 4.9 29 25 A D > + 0 0 1 60,-2.9 3,-1.5 -2,-0.7 62,-0.3 -0.855 29.2 177.4-127.4 96.3 15.6 8.4 2.0 30 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.701 86.0 61.9 -68.9 -17.9 19.0 9.7 1.0 31 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.470 88.6 85.3 -86.5 -1.0 19.1 6.9 -1.7 32 28 A A < - 0 0 0 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.867 57.7-163.0-105.0 129.4 16.1 8.2 -3.5 33 29 A D S S+ 0 0 35 376,-2.4 59,-1.0 -2,-0.5 2,-0.2 0.831 78.2 39.0 -68.5 -33.9 16.3 10.9 -6.2 34 30 A D S S- 0 0 44 375,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.726 80.5-115.8-121.7 163.1 12.6 11.5 -6.0 35 31 A T - 0 0 0 43,-0.5 45,-2.5 -2,-0.2 2,-0.4 -0.886 33.5-172.5-100.4 127.2 9.8 11.7 -3.5 36 32 A V E -gH 80 88B 0 52,-1.3 52,-2.9 -2,-0.5 2,-0.4 -0.995 2.8-172.9-130.8 124.0 7.2 9.0 -4.0 37 33 A I E -g 81 0B 0 43,-3.0 45,-2.4 -2,-0.4 47,-0.2 -0.899 29.6-103.6-120.3 146.4 3.9 8.9 -2.2 38 34 A E - 0 0 60 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.121 67.2 -56.1 -60.1 159.9 1.2 6.2 -2.2 39 35 A E S S+ 0 0 64 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.096 80.6 139.6 -44.6 123.8 -2.0 6.7 -4.2 40 36 A M - 0 0 1 -3,-0.2 2,-0.5 321,-0.1 -20,-0.1 -0.949 53.0 -92.6-158.2 171.8 -3.6 9.9 -3.0 41 37 A S + 0 0 62 -2,-0.3 321,-0.0 -21,-0.1 319,-0.0 -0.851 42.4 168.4-100.7 128.6 -5.4 12.9 -4.5 42 38 A L - 0 0 17 -2,-0.5 2,-0.2 2,-0.1 -2,-0.0 -0.949 29.9-114.0-132.5 154.6 -3.5 16.1 -5.4 43 39 A P + 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.480 65.3 30.9 -87.3 157.5 -4.5 19.2 -7.3 44 40 A G S S- 0 0 64 -2,-0.2 -2,-0.1 19,-0.1 2,-0.1 -0.253 92.7 -31.9 99.1 179.1 -3.2 20.4 -10.7 45 41 A R - 0 0 244 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.429 56.7-174.4 -72.0 150.3 -1.8 19.0 -13.9 46 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.936 13.9-149.2-135.5 171.5 0.2 15.9 -13.8 47 43 A K E -I 62 0B 92 15,-1.2 15,-3.2 -2,-0.3 2,-0.2 -0.991 26.8-111.1-134.8 146.0 2.2 13.8 -16.3 48 44 A P E +I 61 0B 92 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.490 40.3 176.8 -74.4 145.5 2.8 10.1 -16.3 49 45 A K E -I 60 0B 82 11,-2.3 11,-3.1 -2,-0.2 2,-0.5 -0.981 27.1-135.3-144.3 151.6 6.3 8.9 -15.5 50 46 A M E -I 59 0B 113 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.956 26.2-175.8-104.2 129.9 8.2 5.6 -15.1 51 47 A I E -I 58 0B 5 7,-2.6 7,-2.4 -2,-0.5 2,-0.3 -0.946 6.9-152.9-128.0 146.8 10.5 5.4 -12.1 52 48 A G E +I 57 0B 4 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.748 23.4 145.5-122.4 162.3 12.8 2.6 -11.2 53 49 A G E > -I 56 0B 9 3,-1.8 3,-1.5 -2,-0.3 100,-0.1 -0.827 66.6 -34.8-167.0-153.1 14.4 1.0 -8.2 54 50 A I T 3 S+ 0 0 30 1,-0.3 101,-0.2 -2,-0.3 3,-0.1 0.706 131.3 36.5 -65.1 -26.3 15.4 -2.4 -7.0 55 51 A G T 3 S- 0 0 22 99,-2.7 -1,-0.3 1,-0.4 2,-0.2 -0.112 120.4 -90.8-116.7 36.4 12.6 -4.6 -8.4 56 52 A G E < -I 53 0B 32 -3,-1.5 -3,-1.8 98,-0.1 -1,-0.4 -0.602 66.0 -29.4 93.9-152.2 12.1 -2.7 -11.7 57 53 A F E -I 52 0B 125 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.743 39.0-165.6-111.1 152.5 9.8 0.2 -12.6 58 54 A I E -I 51 0B 18 -7,-2.4 -7,-2.6 -2,-0.3 2,-0.5 -0.944 26.2-118.8-126.5 152.2 6.4 1.5 -11.5 59 55 A K E +I 50 0B 148 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.783 39.5 174.1 -91.7 131.8 4.2 4.1 -13.3 60 56 A V E -I 49 0B 3 -11,-3.1 -11,-2.3 -2,-0.5 2,-0.5 -0.813 33.1-115.3-130.7 169.2 3.5 7.2 -11.3 61 57 A R E -IJ 48 81B 46 20,-2.5 20,-2.6 -2,-0.3 2,-0.6 -0.952 29.3-142.8-104.6 124.5 1.8 10.6 -11.7 62 58 A Q E -IJ 47 80B 34 -15,-3.2 -15,-1.2 -2,-0.5 2,-0.4 -0.816 18.8-177.3 -96.3 121.8 4.2 13.5 -11.5 63 59 A Y E - J 0 79B 9 16,-2.7 16,-2.6 -2,-0.6 3,-0.3 -0.953 12.3-150.9-110.7 131.5 2.9 16.7 -9.7 64 60 A D E + 0 0 70 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.613 67.2 20.7-102.4 159.9 5.1 19.8 -9.6 65 61 A Q E S+ 0 0 149 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.861 75.7 164.4 58.5 40.8 5.2 22.6 -7.0 66 62 A I E - J 0 77B 17 11,-2.5 11,-2.4 -3,-0.3 2,-0.5 -0.726 31.7-137.0 -89.3 138.3 3.7 20.7 -4.2 67 63 A I E + J 0 76B 102 -2,-0.3 -47,-0.6 9,-0.2 2,-0.4 -0.833 27.9 175.4 -91.9 130.2 4.0 22.0 -0.6 68 64 A I E -EJ 19 75B 1 7,-3.3 7,-2.6 -2,-0.5 2,-0.5 -0.993 26.6-142.7-134.9 143.9 4.8 19.5 2.0 69 65 A E E -EJ 18 74B 83 -51,-2.2 -51,-2.6 -2,-0.4 2,-0.6 -0.949 19.4-166.7 -99.6 123.0 5.6 19.8 5.7 70 66 A I E > S-EJ 17 73B 0 3,-3.0 3,-1.6 -2,-0.5 -53,-0.2 -0.964 74.0 -28.3-117.6 108.4 8.3 17.2 6.7 71 67 A A T 3 S- 0 0 41 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.895 129.2 -48.4 51.8 40.0 8.6 16.8 10.5 72 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.531 115.4 117.1 77.3 13.8 7.4 20.3 10.7 73 69 A H E < - J 0 70B 33 -3,-1.6 -3,-3.0 2,-0.0 2,-0.3 -0.933 64.3-122.4-112.2 132.4 9.8 21.8 8.1 74 70 A K E + J 0 69B 132 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.563 35.1 170.2 -79.1 133.6 8.4 23.4 4.9 75 71 A A E - 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