==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-JUL-10 3NU4 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.WANG,A.Y.KOVALEVSKY,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10054.0 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 . 74 37.4 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 . 23 11.6 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 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 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 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 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 93 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-170.6 -0.6 38.8 18.3 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.980 360.0-162.0-122.4 120.4 -0.3 36.3 21.2 3 3 A I E -A 197 0A 31 194,-3.0 194,-2.5 -2,-0.5 2,-0.1 -0.918 5.1-149.0-111.9 119.4 0.6 32.8 20.2 4 4 A T - 0 0 72 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.349 14.1-132.3 -81.8 171.6 -0.0 29.9 22.5 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.194 73.2 110.0-118.4 20.5 2.2 26.9 22.4 6 6 A W S S+ 0 0 201 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.812 94.0 18.5 -61.3 -30.1 -0.2 24.1 22.3 7 7 A K S S- 0 0 165 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.835 112.1 -65.3-131.6 172.0 0.9 23.5 18.7 8 8 A R - 0 0 104 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.382 50.1-119.7 -59.9 135.9 4.0 24.6 16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.558 48.4 169.6 -79.4 82.5 4.1 28.4 16.4 10 10 A L E +D 23 0B 68 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.773 7.6 172.6 -98.2 140.9 4.1 28.5 12.6 11 11 A V E -D 22 0B 21 11,-2.6 11,-2.8 -2,-0.3 2,-0.4 -0.914 34.5-101.9-137.6 165.5 3.6 31.6 10.5 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.731 38.8-175.1 -89.5 136.0 3.8 32.7 6.9 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.5 -2,-0.4 2,-0.4 -0.898 19.4-143.9-123.8 157.6 6.9 34.5 5.8 14 14 A K E +DE 19 65B 81 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.996 29.3 160.5-121.6 128.1 7.9 36.1 2.5 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.1 -2,-0.4 49,-0.1 -0.991 67.2 -4.1-149.3 129.2 11.6 35.8 1.5 16 16 A G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.824 129.5 -56.4 55.4 33.7 13.1 36.3 -1.9 17 17 A G T 3 S+ 0 0 60 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.446 116.4 111.5 82.5 0.9 9.7 36.8 -3.4 18 18 A Q E < -D 15 0B 82 -3,-2.1 -3,-2.3 2,-0.0 2,-0.4 -0.858 62.6-134.1-114.3 139.8 8.5 33.4 -2.1 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.809 33.9 168.3 -90.9 135.0 5.9 32.6 0.6 20 20 A K E -D 13 0B 30 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.4 -0.941 36.1-118.7-138.4 160.3 6.9 29.9 3.1 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.844 39.5 179.7 -93.8 133.8 5.7 28.5 6.4 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.4 -0.988 27.5-120.9-141.0 151.0 8.3 28.9 9.2 23 23 A L E -Df 10 84B 4 60,-3.1 62,-2.9 -2,-0.3 2,-0.8 -0.756 21.3-132.9 -88.8 129.7 8.6 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 -0.756 35.6-173.7 -82.3 106.5 9.1 31.0 15.4 25 25 A D > - 0 0 14 60,-2.6 3,-1.6 -2,-0.8 62,-0.4 -0.868 30.2-177.5-123.7 102.2 11.9 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 0.689 88.4 60.9 -67.6 -17.0 13.3 31.1 20.6 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.454 87.1 85.9 -87.8 -4.0 15.8 28.3 20.8 28 28 A A < - 0 0 16 -3,-1.6 59,-2.9 57,-0.2 60,-0.2 -0.867 60.6-159.9-102.6 122.8 17.5 29.1 17.4 29 29 A D S S+ 0 0 56 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.912 78.3 23.2 -64.4 -41.2 20.2 31.7 17.4 30 30 A D S S- 0 0 53 57,-0.2 2,-0.2 56,-0.1 -1,-0.1 -0.911 87.4-100.1-132.4 151.9 19.8 32.4 13.7 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.504 35.5-170.1 -71.5 133.6 17.2 32.0 11.0 32 32 A I E -gH 76 84B 4 52,-2.0 52,-3.2 43,-0.2 2,-0.3 -0.998 2.6-173.8-136.7 121.9 17.6 28.9 8.8 33 33 A I E -g 77 0B 0 43,-2.6 45,-2.2 -2,-0.4 47,-0.2 -0.887 30.7-101.1-116.5 146.5 15.5 28.3 5.7 34 34 A E - 0 0 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.125 68.8 -54.6 -57.7 163.6 15.3 25.3 3.3 35 35 A E S S+ 0 0 110 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.110 79.4 133.8 -52.6 128.4 17.2 25.4 0.1 36 36 A M - 0 0 14 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.948 55.4 -95.7-162.6 161.2 16.4 28.4 -2.1 37 37 A S + 0 0 104 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.702 38.5 178.9 -82.8 138.7 18.3 31.0 -4.1 38 38 A L - 0 0 18 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.971 28.8-107.5-132.5 152.7 19.1 34.4 -2.5 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.414 70.7 19.1 -76.6 156.4 21.0 37.4 -4.0 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.259 94.7 -22.3 89.8-167.2 24.5 38.5 -3.0 41 41 A R - 0 0 233 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.360 53.9-178.7 -79.7 154.0 27.4 37.1 -1.3 42 42 A W E -I 59 0B 133 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.974 13.3-154.2-145.9 166.3 27.5 34.2 1.1 43 43 A K E -I 58 0B 109 15,-1.6 15,-3.1 -2,-0.3 2,-0.1 -0.986 30.1-102.5-137.0 151.3 29.9 32.2 3.2 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.384 40.7 171.2 -75.4 151.4 29.8 28.6 4.5 45 45 A K E -I 56 0B 71 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.974 25.8-136.4-148.5 154.9 28.8 27.8 8.1 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.979 21.7-178.2-115.1 135.7 28.1 24.7 10.1 47 47 A I E -I 54 0B 35 7,-2.3 7,-2.7 -2,-0.4 2,-0.3 -0.947 9.1-179.1-128.8 149.9 25.1 24.8 12.6 48 48 A G E +I 53 0B 36 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.958 19.6 128.3-149.4 169.5 24.2 21.9 14.9 49 49 A G E > +I 52 0B 23 3,-2.1 3,-2.4 -2,-0.3 2,-0.2 -0.766 67.1 16.1 179.7-140.0 21.9 20.5 17.5 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.4 -2,-0.2 102,-0.6 -0.406 132.2 15.6 -60.4 129.4 19.8 17.5 18.0 51 51 A G T 3 S- 0 0 35 128,-0.2 -1,-0.3 100,-0.2 2,-0.3 0.487 122.4 -87.1 82.4 2.0 21.1 14.9 15.6 52 52 A G E < -I 49 0B 28 -3,-2.4 -3,-2.1 100,-0.1 2,-0.3 -0.677 64.0 -31.4 106.6-154.7 24.3 16.7 14.8 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.733 36.6-161.4-117.0 153.3 25.4 19.4 12.3 54 54 A I E -I 47 0B 20 -7,-2.7 -7,-2.3 -2,-0.3 2,-0.4 -0.962 23.5-120.8-128.9 151.8 24.5 20.6 8.9 55 55 A K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.779 39.2 172.9 -91.1 131.6 26.4 22.8 6.4 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.839 32.9-115.2-132.4 166.8 24.6 25.9 5.4 57 57 A R E -IJ 44 77B 51 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.938 26.8-142.5-103.0 131.2 25.2 29.1 3.4 58 58 A Q E -IJ 43 76B 31 -15,-3.1 -15,-1.6 -2,-0.5 2,-0.4 -0.886 18.0-175.8-100.3 116.6 25.2 32.4 5.3 59 59 A Y E -IJ 42 75B 12 16,-2.5 16,-2.6 -2,-0.6 3,-0.3 -0.932 12.1-151.9-107.5 132.3 23.6 35.4 3.5 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.674 67.0 22.1-103.2 160.1 23.7 38.7 5.3 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.917 77.3 157.8 57.6 47.9 21.3 41.7 5.0 62 62 A I E - J 0 73B 17 11,-2.7 11,-2.0 -3,-0.3 2,-0.4 -0.890 35.7-135.4-102.5 135.4 18.3 39.8 3.7 63 63 A I E - J 0 72B 108 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.729 24.2-180.0 -92.8 137.1 14.8 41.2 4.2 64 64 A I E -EJ 15 71B 0 7,-2.8 7,-1.4 -2,-0.4 2,-0.6 -0.991 22.9-142.8-137.1 128.8 12.0 38.8 5.4 65 65 A E E -EJ 14 70B 72 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.814 22.0-166.1 -90.6 118.1 8.4 39.7 6.0 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.1 -2,-0.6 -53,-0.2 -0.937 68.2 -33.4-115.9 109.0 7.3 37.7 9.1 67 67 A A T 3 S- 0 0 43 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.852 129.1 -42.8 50.2 37.7 3.6 37.5 9.7 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.353 118.4 108.8 94.3 -8.6 3.3 41.0 8.2 69 69 A H E < - J 0 66B 74 -3,-2.1 -3,-3.2 2,-0.0 2,-0.3 -0.915 61.5-137.5-110.7 123.3 6.4 42.5 9.9 70 70 A K E + J 0 65B 159 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.527 27.9 168.9 -82.3 143.1 9.5 43.4 7.9 71 71 A A E - J 0 64B 8 -7,-1.4 -7,-2.8 -2,-0.3 2,-0.4 -0.996 19.7-149.0-150.2 144.7 12.9 42.5 9.3 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.925 40.7 95.3-119.8 143.6 16.4 42.5 8.0 73 73 A G E - 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