==== 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/HYDROLASE INHIBITOR 27-OCT-09 3KFN . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.D.STOUT . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10191.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 25 12.6 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 . 7 3.5 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 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 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 0 0 PARALLEL BRIDGES PER LADDER . 2 4 1 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 85 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.8 29.3 3.7 18.1 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.968 360.0-160.3-110.3 126.4 29.3 6.2 21.0 3 3 A I E -A 197 0A 27 194,-3.6 194,-2.4 -2,-0.5 2,-0.1 -0.930 5.0-151.4-114.3 116.7 28.2 9.8 20.0 4 4 A T - 0 0 46 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.417 11.7-135.6 -84.8 165.0 29.2 12.6 22.2 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.176 74.1 105.1-115.9 17.4 27.1 15.8 22.3 6 6 A W S S+ 0 0 190 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.799 95.3 25.8 -63.9 -29.1 29.6 18.6 22.3 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.840 111.8 -71.5-127.5 167.8 28.5 19.1 18.6 8 8 A R - 0 0 122 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.390 50.1-116.7 -59.5 132.5 25.4 18.3 16.8 9 9 A P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.435 50.9 169.9 -74.3 71.9 25.0 14.4 16.3 10 10 A L E +D 23 0B 74 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.745 4.3 171.9 -88.0 131.3 25.2 14.6 12.5 11 11 A V E -D 22 0B 16 11,-2.5 11,-2.7 -2,-0.4 2,-0.3 -0.900 35.9-101.9-133.0 162.8 25.6 11.3 10.6 12 12 A T E -D 21 0B 85 -2,-0.3 55,-1.8 9,-0.2 2,-0.3 -0.691 39.7-177.4 -83.0 137.4 25.5 10.0 7.1 13 13 A I E -DE 20 66B 2 7,-2.5 7,-2.1 -2,-0.3 2,-0.4 -0.878 17.6-144.5-123.4 160.2 22.3 8.3 5.9 14 14 A K E +DE 19 65B 96 51,-2.0 51,-2.2 -2,-0.3 2,-0.3 -0.998 28.5 158.1-123.3 130.7 21.3 6.6 2.6 15 15 A I E > +D 18 0B 2 3,-2.4 3,-1.6 -2,-0.4 49,-0.1 -0.968 66.2 0.7-154.0 133.5 17.7 6.9 1.4 16 16 A G T 3 S- 0 0 51 47,-0.4 3,-0.1 -2,-0.3 21,-0.1 0.838 130.4 -59.1 56.0 34.5 16.2 6.6 -2.1 17 17 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.551 115.9 114.9 71.8 8.5 19.7 5.8 -3.4 18 18 A Q E < -D 15 0B 84 -3,-1.6 -3,-2.4 0, 0.0 2,-0.5 -0.845 62.3-133.8-111.9 144.4 21.0 9.3 -2.1 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.856 34.1 168.5 -92.0 134.6 23.5 10.1 0.6 20 20 A K E -D 13 0B 30 -7,-2.1 -7,-2.5 -2,-0.5 2,-0.4 -0.851 34.6-122.3-134.0 166.9 22.4 12.8 3.0 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.955 37.9 177.0-107.5 137.5 23.6 14.2 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.5 -0.964 29.3-114.6-141.7 160.1 21.0 14.0 9.2 23 23 A L E -Df 10 84B 7 60,-3.2 62,-2.5 -2,-0.3 2,-0.9 -0.836 22.0-131.0 -99.8 126.4 20.7 14.8 12.8 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.1 -0.672 37.3-171.5 -72.8 106.3 20.2 12.0 15.4 25 25 A D > + 0 0 14 60,-2.5 3,-1.8 -2,-0.9 62,-0.3 -0.832 30.3 178.0-122.6 96.3 17.3 13.6 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.698 87.3 60.4 -64.9 -24.6 15.9 12.2 20.6 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.333 87.4 87.2 -85.2 7.2 13.4 15.1 20.7 28 28 A A < - 0 0 17 -3,-1.8 59,-2.3 57,-0.2 60,-0.2 -0.901 56.7-164.4-105.0 124.7 11.7 14.3 17.4 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.897 80.1 31.5 -66.8 -31.7 8.8 11.8 17.4 30 30 A D S S- 0 0 53 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.731 85.6-109.4-127.2 159.6 9.1 11.4 13.6 31 31 A T - 0 0 1 43,-0.5 45,-2.2 -2,-0.2 2,-0.4 -0.820 35.9-173.4 -94.3 133.4 11.8 11.5 11.0 32 32 A V E -gH 76 84B 7 52,-2.3 52,-3.1 -2,-0.5 2,-0.3 -0.989 2.4-176.9-138.0 123.6 11.6 14.6 8.7 33 33 A L E -g 77 0B 0 43,-2.4 45,-1.9 -2,-0.4 47,-0.2 -0.847 33.8 -91.1-118.9 157.3 13.8 15.1 5.6 34 34 A E S S- 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.188 71.5 -58.7 -58.4 156.7 14.2 17.9 3.1 35 35 A E S S+ 0 0 112 43,-0.4 2,-0.3 42,-0.1 -1,-0.2 -0.014 77.2 137.4 -37.4 125.7 12.1 17.8 -0.0 36 36 A M - 0 0 16 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.962 52.6-108.2-165.1 159.3 12.6 14.7 -2.1 37 37 A N - 0 0 128 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.835 36.1-174.8 -94.7 143.3 10.5 12.2 -4.0 38 38 A L - 0 0 3 -2,-0.4 2,-0.1 2,-0.2 24,-0.0 -0.927 31.9 -89.5-130.4 158.5 10.2 8.8 -2.4 39 39 A P S S+ 0 0 92 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.340 85.1 22.2 -66.3 146.2 8.5 5.6 -3.8 40 40 A G S S- 0 0 66 19,-0.1 2,-0.2 -2,-0.1 -2,-0.2 -0.385 97.4 -42.9 98.8-173.9 4.9 4.9 -3.1 41 41 A R - 0 0 186 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.593 51.1-157.6 -92.8 158.7 2.0 7.1 -2.1 42 42 A W E -I 59 0B 91 -2,-0.2 17,-0.2 17,-0.1 15,-0.1 -0.807 5.9-156.4-126.8 167.6 2.0 9.9 0.4 43 43 A K E -I 58 0B 115 15,-1.0 15,-2.7 -2,-0.3 13,-0.0 -0.985 31.5 -98.9-141.2 149.9 -0.5 11.7 2.6 44 44 A P E +I 57 0B 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.309 41.7 174.8 -66.6 151.2 -0.4 15.2 4.2 45 45 A K E -I 56 0B 74 11,-1.7 11,-3.4 2,-0.0 2,-0.5 -0.976 23.5-138.2-152.4 148.7 0.6 15.7 7.8 46 46 A M E -I 55 0B 105 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.903 19.1-171.4-105.4 132.6 1.3 18.6 10.2 47 47 A I E -I 54 0B 18 7,-2.6 7,-2.5 -2,-0.5 2,-0.3 -0.973 7.7-151.1-123.3 152.0 4.2 18.5 12.5 48 48 A G E +I 53 0B 43 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.790 27.1 132.1-119.0 153.6 4.9 21.1 15.2 49 49 A G E > -I 52 0B 30 3,-2.0 3,-2.2 -2,-0.3 2,-0.3 -0.873 63.7 -17.1-166.1-156.1 7.9 22.4 17.0 50 50 A I T 3 S+ 0 0 24 -2,-0.3 101,-1.9 1,-0.3 102,-0.6 -0.461 133.0 20.4 -56.7 117.4 9.7 25.5 18.1 51 51 A G T 3 S- 0 0 35 128,-0.3 2,-0.3 -2,-0.3 -1,-0.3 0.378 121.9 -84.2 106.1 -7.0 8.0 28.2 16.0 52 52 A G E < -I 49 0B 26 -3,-2.2 -3,-2.0 100,-0.1 2,-0.3 -0.795 67.7 -24.6 112.2-149.0 4.8 26.4 15.1 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.784 38.1-167.5-117.1 145.1 3.7 23.9 12.5 54 54 A I E -I 47 0B 24 -7,-2.5 -7,-2.6 -2,-0.3 2,-0.4 -0.953 26.4-119.6-127.3 148.6 4.7 22.9 9.0 55 55 A K E +I 46 0B 153 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.722 39.0 176.3 -86.0 133.1 2.9 20.8 6.4 56 56 A V E -I 45 0B 4 -11,-3.4 -11,-1.7 -2,-0.4 2,-0.5 -0.812 30.5-114.3-131.7 168.6 4.9 17.7 5.4 57 57 A R E -IJ 44 77B 46 20,-3.5 20,-2.2 -2,-0.3 2,-0.6 -0.937 28.4-143.1-109.5 131.0 4.3 14.6 3.1 58 58 A Q E -IJ 43 76B 27 -15,-2.7 -15,-1.0 -2,-0.5 2,-0.4 -0.806 16.3-175.3 -98.7 123.6 4.2 11.2 4.8 59 59 A Y E -IJ 42 75B 4 16,-3.3 16,-3.1 -2,-0.6 3,-0.3 -0.967 12.4-149.7-114.0 136.7 5.7 8.1 3.2 60 60 A D E + 0 0 79 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.556 68.5 19.5 -99.1 159.4 5.4 4.7 4.8 61 61 A Q E S+ 0 0 164 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.877 77.5 167.4 51.5 50.9 7.7 1.6 4.7 62 62 A I E - J 0 73B 9 11,-2.7 11,-1.8 -3,-0.3 2,-0.2 -0.832 29.6-138.3 -99.6 130.0 10.7 3.5 3.7 63 63 A L E + J 0 72B 126 -2,-0.5 -47,-0.4 9,-0.2 2,-0.3 -0.614 29.3 170.1 -82.9 147.7 14.1 1.8 3.9 64 64 A I E - J 0 71B 6 7,-2.2 7,-2.2 -2,-0.2 2,-0.5 -0.980 28.6-141.5-154.9 148.0 16.9 3.8 5.2 65 65 A E E -EJ 14 70B 56 -51,-2.2 -51,-2.0 -2,-0.3 2,-0.6 -0.988 15.2-167.7-116.5 122.0 20.5 3.2 6.3 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-1.5 -2,-0.5 -53,-0.2 -0.922 78.6 -25.9-110.3 107.7 21.6 5.2 9.3 67 67 A C T 3 S- 0 0 55 -55,-1.8 -1,-0.2 -2,-0.6 -54,-0.1 0.840 127.6 -50.6 59.4 32.2 25.4 4.9 9.7 68 68 A G T 3 S+ 0 0 53 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.613 114.4 119.9 76.6 12.8 25.2 1.7 7.9 69 69 A H E < - J 0 66B 70 -3,-1.5 -3,-3.2 2,-0.0 -1,-0.3 -0.959 60.5-133.0-106.6 123.9 22.5 0.3 10.1 70 70 A K E + J 0 65B 162 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.479 33.3 162.1 -72.0 144.2 19.3 -0.6 8.2 71 71 A A E - J 0 64B 12 -7,-2.2 -7,-2.2 -2,-0.2 2,-0.4 -0.966 21.7-151.0-151.8 160.6 15.9 0.4 9.4 72 72 A I E + J 0 63B 82 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.993 36.9 101.1-133.3 146.1 12.4 0.8 7.9 73 73 A G E - 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0 0 0 -2,-0.7 4,-2.2 -62,-0.1 3,-1.7 -0.202 33.1 -90.0 -89.1 175.5 13.4 10.8 14.8 87 87 A R H 3> S+ 0 0 27 -59,-2.3 4,-2.5 -62,-0.3 5,-0.2 0.757 117.3 72.8 -57.1 -33.7 12.8 8.2 17.5 88 88 A N H 34 S+ 0 0 43 -59,-1.0 -1,-0.3 1,-0.2 4,-0.1 0.768 114.6 24.6 -55.6 -25.0 10.7 6.0 15.0 89 89 A L H X> S+ 0 0 0 -3,-1.7 4,-1.1 2,-0.1 3,-0.5 0.653 113.5 65.7-109.8 -27.7 14.0 5.1 13.4 90 90 A L H 3<>S+ 0 0 0 -4,-2.2 5,-2.1 1,-0.2 4,-0.4 0.886 98.8 57.4 -63.3 -35.8 16.4 5.6 16.3 91 91 A T T ><5S+ 0 0 15 -4,-2.5 3,-0.9 14,-0.2 -1,-0.2 0.886 103.0 54.3 -55.7 -32.7 14.6 2.7 18.0 92 92 A Q T <45S+ 0 0 101 -3,-0.5 -1,-0.2 1,-0.3 -2,-0.2 0.750 105.9 50.0 -82.9 -24.1 15.4 0.3 15.0 93 93 A I T 3<5S- 0 0 11 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.451 119.3-109.4 -91.3 1.2 19.1 0.9 15.1 94 94 A G T < 5 + 0 0 47 -3,-0.9 2,-0.3 -4,-0.4 -3,-0.2 0.748 55.7 173.8 78.4 26.4 19.2 0.3 18.9 95 95 A C < + 0 0 3 -5,-2.1 10,-0.4 -6,-0.2 2,-0.3 -0.481 0.6 169.4 -71.0 127.8 19.8 3.9 19.8 96 96 A T E -B 198 0A 17 102,-1.9 102,-2.0 -2,-0.3 2,-0.5 -0.980 34.5-121.9-135.9 150.3 19.8 4.9 23.5 97 97 A L E -BC 197 103A 0 6,-2.3 6,-3.1 -2,-0.3 2,-0.4 -0.788 33.7-169.9 -86.8 130.0 20.8 7.8 25.8 98 98 A N E BC 196 102A 31 98,-2.5 98,-2.1 -2,-0.5 4,-0.2 -0.990 360.0 360.0-128.1 129.3 23.3 6.9 28.4 99 99 A F 0 0 44 2,-1.9 3,-0.2 -2,-0.4 -1,-0.1 0.137 360.0 360.0-153.9 360.0 24.6 8.8 31.5 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 1 B P 0 0 83 0, 0.0 -2,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 158.1 20.4 5.7 33.5 102 2 B Q E -C 98 0A 131 -4,-0.2 2,-0.5 -3,-0.2 -4,-0.2 -0.995 360.0-164.3-112.5 126.7 19.9 4.1 30.0 103 3 B I E -C 97 0A 28 -6,-3.1 -6,-2.3 -2,-0.5 2,-0.2 -0.944 3.5-154.6-116.8 124.7 16.9 5.6 28.2 104 4 B T - 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