==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-MAY-11 3S43 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.WANG,Y.-F.TIE,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9996.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 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 . 21 10.6 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 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 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 87 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.9 -0.6 38.3 18.2 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.968 360.0-161.4-107.3 118.6 -0.3 36.1 21.3 3 3 A I E -A 197 0A 34 194,-3.2 194,-2.2 -2,-0.5 2,-0.1 -0.884 3.4-150.4-107.0 119.7 0.6 32.6 20.2 4 4 A T - 0 0 70 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.349 15.5-129.5 -78.8 171.8 0.1 29.7 22.6 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.105 73.7 110.5-118.5 23.7 2.3 26.6 22.4 6 6 A W S S+ 0 0 205 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.808 93.9 19.4 -64.3 -30.7 -0.1 23.8 22.2 7 7 A K S S- 0 0 167 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.808 110.5 -67.0-129.6 169.7 1.1 23.3 18.7 8 8 A R - 0 0 108 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.363 50.2-120.2 -56.6 133.2 4.2 24.4 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.518 47.8 169.8 -81.0 78.5 4.3 28.2 16.3 10 10 A L E +D 23 0B 75 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.736 6.1 173.6 -91.4 138.0 4.3 28.3 12.6 11 11 A V E -D 22 0B 22 11,-2.7 11,-2.7 -2,-0.4 2,-0.3 -0.925 34.3-100.6-137.4 163.6 3.8 31.5 10.6 12 12 A T E -D 21 0B 75 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.639 39.6-175.9 -84.5 139.5 3.9 32.7 7.1 13 13 A I E -DE 20 66B 0 7,-2.8 7,-2.4 -2,-0.3 2,-0.5 -0.922 20.0-143.1-128.3 161.4 7.0 34.5 5.9 14 14 A K E +DE 19 65B 115 51,-2.2 51,-2.2 -2,-0.3 2,-0.4 -0.991 30.9 157.5-125.6 121.5 8.1 36.2 2.7 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-1.8 -2,-0.5 49,-0.1 -0.987 65.7 -1.6-144.8 130.9 11.7 35.8 1.6 16 16 A G T 3 S- 0 0 47 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.855 128.8 -57.7 63.1 27.0 13.3 36.1 -1.8 17 17 A G T 3 S+ 0 0 87 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.634 116.0 114.7 76.5 11.0 10.0 36.8 -3.4 18 18 A Q E < -D 15 0B 79 -3,-1.8 -3,-2.4 2,-0.0 2,-0.5 -0.943 62.0-135.8-120.3 138.4 8.7 33.4 -2.0 19 19 A L E +D 14 0B 134 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.808 37.3 164.1 -89.3 129.1 5.9 32.7 0.6 20 20 A K E -D 13 0B 31 -7,-2.4 -7,-2.8 -2,-0.5 2,-0.4 -0.864 37.6-116.1-138.2 168.0 7.0 30.0 3.0 21 21 A E E +D 12 0B 107 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.918 37.8 178.8-101.5 135.8 6.0 28.6 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.4 -0.980 28.3-118.2-145.1 154.2 8.5 28.9 9.3 23 23 A L E -Df 10 84B 5 60,-2.8 62,-3.2 -2,-0.3 2,-0.7 -0.758 21.7-133.6 -87.6 128.7 8.8 28.1 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.770 35.3-174.0 -81.8 110.5 9.2 30.9 15.5 25 25 A D > - 0 0 14 60,-2.8 3,-1.5 -2,-0.7 62,-0.3 -0.849 30.3-179.9-126.6 100.9 12.1 29.5 17.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.718 87.3 62.3 -67.5 -18.4 13.4 31.1 20.7 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.458 88.3 84.8 -83.9 -4.5 15.9 28.2 20.9 28 28 A A < - 0 0 17 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.885 61.1-159.8-102.9 125.5 17.6 29.1 17.6 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.894 77.7 21.9 -67.9 -39.3 20.3 31.8 17.6 30 30 A D S S- 0 0 60 57,-0.2 2,-0.2 56,-0.1 -1,-0.1 -0.931 85.6 -99.2-136.9 155.3 20.0 32.4 13.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.469 34.6-171.7 -73.4 132.9 17.4 32.0 11.1 32 32 A I E -gH 76 84B 7 52,-2.1 52,-3.0 43,-0.2 2,-0.3 -0.995 0.8-171.3-135.2 129.1 17.8 29.0 8.8 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.2 -2,-0.4 47,-0.2 -0.868 30.1-100.7-119.4 145.9 15.8 28.4 5.6 34 34 A E - 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.225 68.6 -56.8 -59.1 158.3 15.6 25.4 3.3 35 35 A E S S+ 0 0 110 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.069 78.8 133.7 -49.5 127.2 17.5 25.4 0.1 36 36 A M - 0 0 17 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.947 56.1 -93.5-161.3 162.8 16.7 28.4 -2.1 37 37 A S + 0 0 95 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.722 40.2 178.7 -85.9 136.3 18.6 31.0 -4.1 38 38 A L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.956 28.4-108.1-131.7 150.8 19.4 34.4 -2.5 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.453 71.1 28.2 -78.0 157.9 21.2 37.3 -3.9 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.236 94.1 -38.8 94.3-173.7 24.7 38.5 -3.0 41 41 A R - 0 0 185 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.452 54.7-172.8 -83.6 161.4 27.8 36.9 -1.6 42 42 A W - 0 0 124 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.950 12.7-147.8-144.3 165.4 27.7 34.2 1.0 43 43 A K E -I 58 0B 91 15,-1.6 15,-3.0 -2,-0.3 2,-0.1 -0.988 29.2-103.5-135.1 152.3 30.2 32.3 3.2 44 44 A P E +I 57 0B 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.408 39.8 175.5 -74.0 151.0 30.0 28.8 4.5 45 45 A K E -I 56 0B 74 11,-2.1 11,-3.0 -2,-0.1 2,-0.4 -0.979 25.1-134.7-148.5 153.6 29.1 28.0 8.1 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.958 23.7-179.8-110.9 132.1 28.5 24.9 10.3 47 47 A V E +I 54 0B 29 7,-2.4 7,-2.7 -2,-0.4 2,-0.3 -0.981 8.7 176.7-129.2 145.1 25.4 24.9 12.6 48 48 A G E +I 53 0B 38 -2,-0.4 5,-0.3 5,-0.3 2,-0.3 -0.866 18.3 132.1-143.6 177.4 24.4 22.1 14.9 49 49 A G E > +I 52 0B 23 3,-1.8 3,-2.4 -2,-0.3 2,-0.1 -0.853 67.4 14.8 175.3-141.4 22.2 20.7 17.5 50 50 A I T 3 S+ 0 0 20 1,-0.3 101,-2.4 -2,-0.3 102,-0.5 -0.426 132.9 15.4 -59.9 130.2 20.3 17.6 18.1 51 51 A G T 3 S- 0 0 37 128,-0.3 -1,-0.3 100,-0.2 2,-0.2 0.446 123.1 -87.6 84.0 7.1 21.7 14.9 15.7 52 52 A G E < -I 49 0B 28 -3,-2.4 -3,-1.8 100,-0.1 2,-0.3 -0.599 64.0 -28.7 102.7-158.5 24.8 17.0 14.9 53 53 A F E -I 48 0B 137 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.3 -0.710 38.1-163.3-106.0 154.1 25.8 19.6 12.5 54 54 A I E -I 47 0B 21 -7,-2.7 -7,-2.4 -2,-0.3 2,-0.4 -0.944 24.4-117.8-129.0 152.3 24.9 20.7 9.0 55 55 A K E +I 46 0B 151 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.783 38.8 174.2 -89.0 133.0 26.7 22.9 6.5 56 56 A V E -I 45 0B 5 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.828 32.9-115.5-132.3 167.1 24.9 26.1 5.4 57 57 A R E -IJ 44 77B 49 20,-2.8 20,-2.4 -2,-0.3 2,-0.7 -0.938 27.8-143.5-102.7 129.0 25.4 29.2 3.3 58 58 A Q E -IJ 43 76B 29 -15,-3.0 -15,-1.6 -2,-0.5 2,-0.4 -0.861 18.1-175.9 -97.7 115.5 25.4 32.5 5.3 59 59 A Y E - J 0 75B 11 16,-2.7 16,-2.6 -2,-0.7 3,-0.3 -0.931 10.8-152.5-106.6 132.2 23.8 35.4 3.5 60 60 A D E + 0 0 61 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.605 67.2 24.5-103.1 162.9 23.9 38.8 5.2 61 61 A E E S+ 0 0 167 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.876 77.0 160.3 59.1 42.7 21.5 41.8 4.9 62 62 A I E - J 0 73B 13 11,-2.5 11,-1.8 -3,-0.3 2,-0.4 -0.848 33.9-138.2 -98.1 128.6 18.4 39.8 3.8 63 63 A I E + J 0 72B 108 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.742 24.6 178.0 -85.5 133.6 14.9 41.2 4.2 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-1.2 -2,-0.4 2,-0.5 -0.989 23.1-145.1-135.8 127.8 12.2 38.9 5.5 65 65 A E E -EJ 14 70B 43 -51,-2.2 -51,-2.2 -2,-0.4 2,-0.6 -0.784 19.5-165.8 -91.9 125.1 8.6 39.7 6.2 66 66 A I E > -EJ 13 69B 0 3,-3.1 3,-1.7 -2,-0.5 -53,-0.2 -0.942 69.5 -31.2-121.3 109.1 7.5 37.6 9.2 67 67 A A T 3 S- 0 0 41 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.872 129.0 -44.3 45.7 42.2 3.7 37.4 9.8 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.513 117.2 112.1 88.8 3.5 3.5 40.9 8.3 69 69 A H E < - J 0 66B 68 -3,-1.7 -3,-3.1 2,-0.0 2,-0.3 -0.956 59.6-138.0-113.3 124.3 6.4 42.4 10.1 70 70 A K E + J 0 65B 159 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.560 29.9 161.2 -87.6 142.0 9.5 43.4 8.1 71 71 A A E - 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