==== 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 07-JUL-10 3NUO . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.H.SHEN,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10115.0 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 14 7.1 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 2 2 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 84 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.8 29.7 4.9 18.1 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.980 360.0-161.1-109.6 122.7 29.4 7.2 21.2 3 3 A I E -A 197 0A 33 194,-3.3 194,-2.3 -2,-0.5 2,-0.1 -0.916 3.6-149.9-113.4 121.4 28.4 10.7 20.2 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.323 14.9-131.5 -78.6 172.6 28.9 13.6 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.185 74.8 108.2-117.9 19.1 26.6 16.7 22.4 6 6 A W S S+ 0 0 203 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.817 94.5 19.6 -63.3 -30.4 29.1 19.5 22.2 7 7 A K S S- 0 0 164 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.827 110.9 -68.2-128.0 169.5 28.0 19.9 18.6 8 8 A R - 0 0 106 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.372 50.1-120.4 -58.1 134.4 24.9 18.9 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.527 46.5 172.8 -81.2 80.6 24.8 15.1 16.3 10 10 A L E +D 23 0B 69 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.712 7.4 177.4 -92.6 139.2 24.8 14.9 12.5 11 11 A V E -D 22 0B 18 11,-2.9 11,-2.4 -2,-0.3 2,-0.4 -0.902 31.5-107.0-134.2 164.6 25.1 11.7 10.5 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.777 38.3-175.3 -91.9 135.9 25.1 10.6 6.9 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.4 -2,-0.4 2,-0.4 -0.890 20.4-143.4-124.5 161.4 22.0 8.8 5.7 14 14 A K E +DE 19 65B 97 51,-2.2 51,-2.7 -2,-0.3 2,-0.3 -0.995 30.5 158.7-124.8 123.8 21.0 7.2 2.5 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.3 -2,-0.4 49,-0.1 -0.995 66.9 -1.5-146.0 130.8 17.4 7.5 1.5 16 16 A G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.806 129.1 -58.5 59.9 27.8 15.8 7.2 -1.9 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.455 116.5 116.5 79.9 4.4 19.3 6.5 -3.5 18 18 A Q E < -D 15 0B 83 -3,-2.3 -3,-2.3 2,-0.0 2,-0.5 -0.878 61.5-136.4-112.7 136.9 20.4 9.9 -2.1 19 19 A L E +D 14 0B 127 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.809 34.2 166.2 -89.4 132.8 23.0 10.8 0.4 20 20 A K E -D 13 0B 29 -7,-2.4 -7,-2.9 -2,-0.5 2,-0.4 -0.918 35.9-120.5-137.9 161.3 22.0 13.4 3.0 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.862 38.3 178.4 -97.0 140.6 23.2 14.8 6.3 22 22 A A E -D 11 0B 1 -11,-2.4 -11,-2.9 -2,-0.4 2,-0.5 -0.985 28.4-116.8-147.5 154.5 20.7 14.5 9.2 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.1 -2,-0.3 2,-0.8 -0.778 21.8-132.5 -91.6 125.0 20.3 15.3 12.8 24 24 A L E - f 0 85B 1 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.714 36.0-173.8 -73.2 111.2 19.8 12.5 15.3 25 25 A D > + 0 0 14 60,-2.7 3,-1.7 -2,-0.8 62,-0.3 -0.854 29.4 179.8-125.6 100.5 16.9 14.0 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.674 87.1 62.6 -68.8 -16.4 15.6 12.4 20.4 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.500 88.9 84.3 -84.3 -4.6 13.0 15.2 20.7 28 28 A A < - 0 0 16 -3,-1.7 59,-2.8 57,-0.2 60,-0.2 -0.864 60.4-161.1-103.7 125.1 11.4 14.2 17.3 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.6 57,-0.2 2,-0.3 0.916 78.3 23.9 -66.7 -41.2 8.8 11.5 17.3 30 30 A D S S- 0 0 53 57,-0.2 2,-0.2 56,-0.1 -1,-0.1 -0.915 87.0-100.7-129.4 154.0 9.1 10.9 13.6 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.475 35.7-171.5 -70.7 131.7 11.8 11.4 10.9 32 32 A V E -gH 76 84B 3 52,-2.0 52,-3.1 43,-0.2 2,-0.3 -0.996 1.6-172.5-134.9 127.7 11.3 14.4 8.7 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.2 -0.887 30.0 -99.0-120.5 149.3 13.4 15.1 5.5 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.108 69.8 -55.9 -59.0 161.4 13.6 18.1 3.2 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.106 79.0 134.1 -52.4 128.1 11.7 17.9 -0.0 36 36 A M - 0 0 14 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.942 55.7 -93.5-160.7 163.7 12.5 14.9 -2.2 37 37 A S + 0 0 103 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.702 39.7 178.6 -85.3 138.5 10.6 12.3 -4.1 38 38 A L - 0 0 18 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.973 28.6-107.5-132.8 150.5 9.8 8.9 -2.5 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.449 70.7 21.5 -75.7 153.0 7.9 5.9 -3.9 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.237 94.4 -28.4 92.8-167.3 4.4 4.8 -3.0 41 41 A R - 0 0 230 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.363 54.9-174.0 -79.1 157.7 1.3 6.3 -1.5 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.957 12.1-155.9-143.8 164.9 1.3 9.2 1.0 43 43 A K E -I 58 0B 118 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.985 30.5-100.8-139.2 152.0 -1.0 11.2 3.2 44 44 A P E +I 57 0B 86 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.384 39.4 176.0 -74.6 149.7 -0.8 14.7 4.6 45 45 A K E -I 56 0B 72 11,-2.2 11,-2.9 -2,-0.1 2,-0.4 -0.982 23.3-137.4-144.2 152.4 0.2 15.4 8.1 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.962 22.2-178.8-111.2 132.0 0.8 18.4 10.3 47 47 A I E +I 54 0B 33 7,-2.3 7,-2.8 -2,-0.4 2,-0.3 -0.955 8.1 179.0-129.8 149.0 3.8 18.5 12.6 48 48 A G E +I 53 0B 37 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.961 19.2 129.0-149.9 165.2 4.8 21.3 14.9 49 49 A G E > +I 52 0B 22 3,-2.1 3,-2.2 -2,-0.3 2,-0.1 -0.734 67.7 14.9-175.9-138.2 7.1 22.7 17.5 50 50 A I T 3 S+ 0 0 17 1,-0.3 101,-2.3 -2,-0.2 102,-0.6 -0.422 132.5 15.6 -60.9 127.6 9.0 25.8 18.1 51 51 A G T 3 S- 0 0 34 128,-0.3 -1,-0.3 100,-0.2 2,-0.2 0.462 122.5 -88.1 86.9 2.1 7.7 28.4 15.7 52 52 A G E < -I 49 0B 27 -3,-2.2 -3,-2.1 100,-0.1 2,-0.2 -0.651 64.0 -29.2 102.0-157.0 4.5 26.5 14.9 53 53 A F E -I 48 0B 146 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.3 -0.692 37.3-164.2-108.6 153.5 3.4 23.8 12.4 54 54 A I E -I 47 0B 22 -7,-2.8 -7,-2.3 -2,-0.2 2,-0.4 -0.958 24.6-119.7-129.7 153.2 4.4 22.7 8.9 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.786 38.0 175.6 -90.0 133.9 2.5 20.4 6.5 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.5 -0.876 32.4-114.1-133.1 164.8 4.3 17.3 5.4 57 57 A R E -IJ 44 77B 48 20,-2.8 20,-2.2 -2,-0.3 2,-0.6 -0.917 28.4-143.5-100.2 127.7 3.8 14.2 3.3 58 58 A Q E -IJ 43 76B 33 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.834 18.9-177.5 -97.8 116.7 3.8 10.9 5.2 59 59 A Y E - J 0 75B 12 16,-2.4 16,-2.6 -2,-0.6 3,-0.3 -0.933 10.8-153.6-109.0 133.2 5.3 7.9 3.5 60 60 A D E + 0 0 77 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.645 67.3 26.4-104.7 164.2 5.3 4.5 5.2 61 61 A Q E S+ 0 0 167 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.871 76.6 159.2 55.6 43.6 7.7 1.5 4.8 62 62 A I E - J 0 73B 11 11,-2.5 11,-1.9 -3,-0.3 2,-0.4 -0.811 33.9-140.0 -97.4 130.0 10.7 3.6 3.7 63 63 A I E + J 0 72B 97 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.769 23.8 177.9 -90.6 131.5 14.1 2.1 4.0 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.6 -0.992 24.8-140.9-128.7 140.4 16.9 4.5 5.2 65 65 A E E -EJ 14 70B 76 -51,-2.7 -51,-2.2 -2,-0.4 2,-0.6 -0.936 21.6-164.7 -99.0 123.7 20.6 3.7 5.9 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.4 -2,-0.6 -53,-0.2 -0.957 68.6 -34.4-118.4 112.4 21.6 5.6 9.0 67 67 A A T 3 S- 0 0 43 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.831 128.7 -42.5 38.4 44.0 25.4 5.9 9.6 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.394 118.5 108.0 95.6 -4.4 25.7 2.4 8.1 69 69 A H E < - J 0 66B 72 -3,-2.4 -3,-3.0 2,-0.0 2,-0.3 -0.918 62.0-136.4-108.4 128.6 22.7 0.8 9.8 70 70 A K E + J 0 65B 152 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.588 28.8 167.2 -89.3 143.7 19.5 -0.1 7.8 71 71 A A E - 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