==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JUN-08 3DJK . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR Y.F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 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 . 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 . 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 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 88 0, 0.0 198,-1.9 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 161.6 -0.9 38.9 18.2 2 2 A Q E -A 198 0A 137 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.961 360.0-154.3-103.6 116.4 -0.6 36.6 21.1 3 3 A I E -A 197 0A 31 194,-3.5 194,-2.0 -2,-0.6 2,-0.1 -0.817 7.1-134.1-102.0 129.4 0.4 33.2 19.8 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.329 2.9-148.9 -76.3 158.9 -0.4 30.1 21.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 -1,-0.1 0.342 77.4 97.1-109.0 9.8 2.0 27.3 22.3 6 6 A W S S+ 0 0 188 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.795 98.5 24.4 -60.9 -28.7 -0.5 24.6 22.3 7 7 A K S S- 0 0 153 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.865 111.5 -71.3-124.9 167.8 0.5 24.1 18.7 8 8 A R - 0 0 113 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.349 49.9-119.3 -58.3 136.6 3.7 24.9 16.8 9 9 A P + 0 0 2 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.507 48.8 170.0 -84.5 76.9 4.0 28.7 16.4 10 10 A L E +D 23 0B 86 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.737 7.5 175.0 -90.5 137.8 4.0 28.7 12.6 11 11 A V E -D 22 0B 16 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.916 33.3-104.7-134.9 162.5 3.7 31.9 10.6 12 12 A T E -D 21 0B 65 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.767 38.7-175.4 -86.2 134.3 3.8 32.9 6.9 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.4 -2,-0.4 2,-0.5 -0.874 19.6-144.5-123.8 157.7 7.0 34.7 5.8 14 14 A K E +DE 19 65B 105 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.996 29.6 160.4-121.2 123.8 8.0 36.2 2.5 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.2 -2,-0.5 49,-0.1 -0.992 66.2 -3.7-145.9 131.6 11.6 35.9 1.6 16 16 A G T 3 S- 0 0 45 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.802 129.4 -56.7 56.4 30.3 13.3 36.2 -1.8 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.468 116.6 113.8 82.5 4.0 9.9 36.8 -3.4 18 18 A Q E < -D 15 0B 74 -3,-2.2 -3,-2.3 2,-0.0 2,-0.4 -0.893 61.7-135.8-114.3 137.2 8.6 33.4 -2.0 19 19 A L E +D 14 0B 130 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.771 35.0 165.6 -87.9 133.9 6.0 32.7 0.6 20 20 A K E -D 13 0B 31 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.4 -0.957 36.3-119.1-142.5 158.9 6.9 30.0 3.1 21 21 A E E +D 12 0B 103 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.851 37.9 178.0 -97.5 138.7 5.8 28.7 6.5 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.4 -0.984 28.5-116.9-144.6 155.2 8.3 29.0 9.3 23 23 A L E -Df 10 84B 3 60,-3.0 62,-3.1 -2,-0.3 2,-0.7 -0.732 22.6-131.1 -90.3 132.7 8.5 28.3 13.0 24 24 A L E - f 0 85B 1 -15,-2.7 2,-0.5 -2,-0.4 62,-0.2 -0.798 36.6-172.1 -80.0 116.8 9.0 31.2 15.5 25 25 A D > - 0 0 13 60,-2.7 3,-1.6 -2,-0.7 62,-0.3 -0.859 29.9-180.0-129.4 99.0 11.8 29.7 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.694 87.8 60.8 -66.4 -19.8 13.2 31.3 20.6 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.480 88.2 86.0 -85.0 -4.0 15.7 28.5 20.9 28 28 A A < - 0 0 16 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.861 58.1-164.5-100.9 121.9 17.4 29.3 17.6 29 29 A D S S+ 0 0 54 -2,-0.6 59,-1.3 57,-0.2 2,-0.3 0.893 77.7 30.4 -65.2 -40.0 20.1 32.0 17.6 30 30 A D S S- 0 0 55 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.773 86.4-104.1-121.3 159.9 19.8 32.4 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.741 34.6-169.3 -86.5 131.0 17.3 32.1 11.1 32 32 A V E -gH 76 84B 5 52,-2.0 52,-3.0 -2,-0.4 2,-0.4 -0.992 3.6-174.6-132.1 122.1 17.5 29.0 8.9 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.2 -2,-0.4 47,-0.2 -0.907 30.7-104.2-120.0 144.2 15.6 28.4 5.7 34 34 A E - 0 0 73 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.108 67.5 -57.3 -59.3 160.6 15.3 25.4 3.4 35 35 A E S S+ 0 0 105 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.128 78.5 133.9 -53.7 130.5 17.3 25.5 0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.947 54.9 -96.4-162.1 161.1 16.5 28.4 -2.1 37 37 A S + 0 0 90 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.689 37.2 179.1 -85.5 141.4 18.4 30.9 -4.1 38 38 A L - 0 0 16 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.978 28.8-110.2-133.9 150.8 19.0 34.4 -2.6 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.413 70.6 26.2 -79.4 161.2 20.9 37.3 -4.3 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.338 94.8 -22.2 92.9-170.6 24.3 38.6 -3.2 41 41 A R + 0 0 230 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.406 54.8 177.3 -75.8 149.7 27.3 37.3 -1.4 42 42 A W E -I 59 0B 135 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.970 13.2-158.6-144.7 166.9 27.4 34.3 0.9 43 43 A K E -I 58 0B 96 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.988 30.9 -98.4-140.1 155.1 29.9 32.3 2.9 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.381 41.2 172.6 -76.2 151.2 29.8 28.8 4.4 45 45 A K E -I 56 0B 71 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.982 24.7-138.7-149.2 153.3 28.9 28.1 8.0 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.975 20.7-173.9-115.9 133.7 28.2 25.0 10.1 47 47 A I E -I 54 0B 24 7,-2.4 7,-2.4 -2,-0.4 2,-0.3 -0.948 6.5-156.7-129.2 147.7 25.3 25.0 12.7 48 48 A G E +I 53 0B 36 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.910 25.4 131.9-132.0 151.2 24.5 22.4 15.2 49 49 A G E > -I 52 0B 20 3,-2.1 3,-2.2 -2,-0.3 2,-0.1 -0.767 66.3 -13.3-163.8-154.8 21.6 21.1 17.3 50 50 A I T 3 S+ 0 0 20 1,-0.3 101,-2.2 -2,-0.2 102,-0.6 -0.436 132.7 22.7 -62.3 135.9 20.0 17.8 18.1 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.355 122.3 -89.1 88.4 -8.2 21.4 15.2 15.8 52 52 A G E < -I 49 0B 27 -3,-2.2 -3,-2.1 100,-0.1 2,-0.3 -0.741 65.0 -24.9 110.8-153.7 24.6 17.2 15.0 53 53 A F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.711 37.6-164.4-109.1 151.8 25.6 19.8 12.4 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.966 25.0-120.1-124.7 153.2 24.5 20.9 9.0 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.748 38.4 175.3 -89.9 133.3 26.4 23.0 6.4 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.871 32.5-116.1-130.7 165.4 24.6 26.2 5.4 57 57 A R E -IJ 44 77B 50 20,-2.7 20,-2.4 -2,-0.3 2,-0.7 -0.914 27.6-142.4-102.1 129.1 25.2 29.3 3.3 58 58 A Q E -IJ 43 76B 33 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.5 -0.860 18.4-175.5 -98.8 114.0 25.2 32.6 5.3 59 59 A Y E -IJ 42 75B 9 16,-2.7 16,-2.7 -2,-0.7 3,-0.3 -0.943 11.8-152.2-106.7 126.6 23.6 35.5 3.4 60 60 A D E + 0 0 67 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.634 67.3 22.0 -98.4 157.7 23.8 38.9 5.2 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.925 76.8 159.3 58.2 52.2 21.4 41.8 4.9 62 62 A I E - J 0 73B 17 11,-2.6 11,-1.9 -3,-0.3 2,-0.4 -0.903 34.6-136.4-105.1 131.3 18.3 39.9 3.7 63 63 A I E + J 0 72B 105 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.707 24.6 179.8 -86.8 135.5 14.8 41.4 4.1 64 64 A I E -EJ 15 71B 0 7,-3.0 7,-1.1 -2,-0.4 2,-0.6 -0.992 23.1-144.0-137.3 131.8 12.1 39.1 5.3 65 65 A E E -EJ 14 70B 69 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.839 20.7-166.1 -95.5 121.7 8.4 39.8 6.0 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.1 -2,-0.6 -53,-0.2 -0.969 70.8 -29.6-116.7 111.2 7.3 37.8 9.1 67 67 A A T 3 S- 0 0 41 -55,-2.9 -1,-0.2 -2,-0.6 -54,-0.1 0.871 130.4 -44.8 48.9 40.9 3.6 37.6 9.6 68 68 A G T 3 S+ 0 0 60 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.458 116.8 112.0 86.2 -0.7 3.4 41.1 7.9 69 69 A H E < - J 0 66B 73 -3,-2.1 -3,-2.9 2,-0.0 2,-0.2 -0.922 60.1-136.5-114.4 125.0 6.3 42.7 9.7 70 70 A K E + J 0 65B 158 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.481 30.4 162.4 -81.7 149.4 9.4 43.6 7.8 71 71 A A E - J 0 64B 10 -7,-1.1 -7,-3.0 -2,-0.2 2,-0.4 -0.980 23.1-145.0-158.9 153.2 12.9 42.9 9.2 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.928 39.2 101.1-123.8 144.6 16.4 42.6 7.9 73 73 A G E - 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