==== 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 24-OCT-06 2NNK . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.TIE,A.Y.KOVALEVSKY,P.BOROSS,Y.F.WANG,A.K.GHOSH,J.TOZSER, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9864.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.2 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 . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 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 82 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.5 -0.3 39.3 18.3 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.984 360.0-160.0-112.2 120.5 -0.2 37.0 21.2 3 3 A I E -A 197 0A 31 194,-3.5 194,-2.5 -2,-0.5 2,-0.1 -0.907 2.9-151.6-109.7 115.2 0.7 33.5 20.1 4 4 A T - 0 0 72 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.333 12.7-135.4 -76.3 165.0 -0.2 30.5 22.3 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.187 73.4 106.8-117.7 19.5 1.9 27.5 22.2 6 6 A W S S+ 0 0 182 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.822 93.8 29.7 -61.2 -31.8 -0.6 24.6 22.1 7 7 A K S S- 0 0 162 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.788 110.0 -75.5-121.3 163.4 0.5 24.3 18.4 8 8 A R - 0 0 129 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.434 48.8-118.3 -57.8 136.0 3.7 25.0 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.481 49.6 167.9 -83.0 77.3 4.0 28.8 16.1 10 10 A L E +D 23 0B 83 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.749 5.6 171.5 -92.3 135.0 4.0 28.8 12.4 11 11 A V E -D 22 0B 17 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.900 36.0 -97.1-136.2 165.7 3.6 32.1 10.5 12 12 A T E -D 21 0B 69 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.739 40.8-177.3 -85.1 133.2 3.8 33.3 6.9 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.865 19.5-144.0-122.3 158.6 7.0 34.9 5.8 14 14 A K E +DE 19 65B 105 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.993 29.6 159.3-125.3 124.9 8.1 36.5 2.6 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-1.7 -2,-0.5 49,-0.1 -0.992 65.6 -2.1-146.6 131.1 11.7 36.0 1.5 16 16 A G T 3 S- 0 0 45 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.824 130.0 -56.5 60.3 29.3 13.4 36.3 -1.9 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.490 116.3 114.6 85.9 -1.1 10.0 37.1 -3.4 18 18 A Q E < -D 15 0B 86 -3,-1.7 -3,-2.4 2,-0.0 2,-0.4 -0.877 62.3-136.0-118.2 134.0 8.5 33.9 -2.1 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.804 37.6 162.3 -86.7 130.4 5.8 33.3 0.5 20 20 A K E -D 13 0B 32 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.4 -0.908 38.2-114.4-139.5 165.0 6.7 30.5 2.9 21 21 A E E -D 12 0B 97 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.859 37.6-179.9-101.5 141.4 5.7 29.2 6.3 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.5 -0.977 27.8-115.6-144.7 157.5 8.2 29.4 9.1 23 23 A L E -Df 10 84B 15 60,-2.9 62,-2.9 -2,-0.3 2,-0.7 -0.781 21.4-133.8 -94.7 124.8 8.5 28.5 12.7 24 24 A L E - f 0 85B 1 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.738 35.2-173.2 -78.1 111.2 9.0 31.3 15.3 25 25 A D > + 0 0 2 60,-3.0 3,-1.7 -2,-0.7 62,-0.3 -0.838 28.4 176.6-125.2 93.5 11.9 29.7 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.708 85.1 61.2 -67.3 -18.5 13.1 31.3 20.5 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.338 88.6 87.1 -89.2 5.5 15.6 28.3 20.9 28 28 A A < - 0 0 0 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.899 56.7-164.9-107.8 127.4 17.4 29.1 17.7 29 29 A D S S+ 0 0 31 172,-2.3 59,-1.0 -2,-0.5 2,-0.2 0.879 77.7 40.3 -67.5 -34.8 20.3 31.5 17.6 30 30 A D S S- 0 0 41 171,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.684 80.9-115.4-120.6 160.1 20.0 31.7 13.8 31 31 A T - 0 0 1 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.900 34.3-172.9 -98.9 122.9 17.5 31.9 11.0 32 32 A V E -gH 76 84B 3 52,-1.7 52,-3.2 -2,-0.5 2,-0.3 -0.993 1.3-170.7-127.4 120.4 17.7 28.8 8.8 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.4 -2,-0.4 47,-0.2 -0.840 30.0-101.2-115.2 144.6 15.7 28.5 5.6 34 34 A E - 0 0 64 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.191 66.7 -61.0 -55.1 153.8 15.2 25.4 3.3 35 35 A E S S+ 0 0 110 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.137 80.8 129.7 -50.8 126.4 17.2 25.3 0.2 36 36 A M - 0 0 18 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.940 57.4 -96.0-165.0 160.6 16.6 28.2 -2.2 37 37 A S - 0 0 94 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.664 36.0-176.7 -86.1 146.0 18.5 30.8 -4.0 38 38 A L - 0 0 14 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.960 30.2-103.1-131.2 153.9 19.1 34.3 -2.5 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.431 73.7 20.4 -77.7 156.3 20.9 37.2 -4.2 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.223 95.0 -23.4 90.5-171.7 24.5 38.3 -3.3 41 41 A R - 0 0 232 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.355 54.7-179.2 -71.7 149.1 27.5 36.9 -1.7 42 42 A W - 0 0 132 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.968 12.1-156.4-144.7 165.1 27.5 34.0 0.7 43 43 A K E -I 58 0B 111 15,-1.5 15,-2.8 -2,-0.3 2,-0.1 -0.986 30.4 -97.3-140.9 152.9 30.0 32.0 2.8 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.382 41.4 172.5 -72.6 151.0 29.9 28.5 4.2 45 45 A K E -I 56 0B 77 11,-2.1 11,-3.1 -2,-0.1 2,-0.4 -0.980 25.3-140.4-150.1 152.6 29.0 27.8 7.8 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.982 23.5-176.7-115.0 129.0 28.3 24.8 10.0 47 47 A I E -I 54 0B 6 7,-2.3 7,-2.5 -2,-0.4 2,-0.2 -0.945 5.5-160.3-127.6 151.5 25.5 25.0 12.5 48 48 A G E +I 53 0B 3 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.711 23.8 138.8-130.5 173.4 24.4 22.6 15.1 49 49 A G E > -I 52 0B 10 3,-1.6 3,-1.8 -2,-0.2 100,-0.1 -0.903 67.6 -13.7 178.4-153.5 21.7 21.4 17.4 50 50 A I T 3 S+ 0 0 25 -2,-0.3 101,-2.4 1,-0.3 102,-0.5 -0.383 130.8 24.9 -70.4 139.7 20.3 18.1 18.4 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.316 121.2 -84.0 95.6 -13.4 21.5 15.4 16.2 52 52 A G E < -I 49 0B 25 -3,-1.8 -3,-1.6 100,-0.1 2,-0.3 -0.894 65.2 -34.0 116.3-151.1 24.7 17.2 15.1 53 53 A F E -I 48 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.794 35.3-160.9-119.6 154.5 25.6 19.8 12.5 54 54 A I E -I 47 0B 22 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.936 24.8-118.6-126.5 154.2 24.6 20.7 9.0 55 55 A K E +I 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.797 39.4 176.4 -91.2 133.4 26.5 22.8 6.4 56 56 A V E -I 45 0B 4 -11,-3.1 -11,-2.1 -2,-0.4 2,-0.5 -0.874 32.8-116.6-131.5 163.9 24.7 26.0 5.3 57 57 A R E -IJ 44 77B 52 20,-2.7 20,-2.5 -2,-0.3 2,-0.7 -0.906 29.1-145.0-100.7 127.8 25.2 29.0 3.1 58 58 A Q E -IJ 43 76B 25 -15,-2.8 -15,-1.5 -2,-0.5 2,-0.5 -0.847 16.6-175.6 -98.0 114.6 25.3 32.3 5.0 59 59 A Y E - J 0 75B 11 16,-2.9 16,-2.6 -2,-0.7 3,-0.3 -0.943 12.0-152.0-105.3 127.6 23.8 35.3 3.3 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.602 68.3 22.8 -97.3 159.9 24.0 38.6 5.1 61 61 A Q E S+ 0 0 160 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.910 77.3 158.1 56.1 51.4 21.7 41.6 4.8 62 62 A I E - J 0 73B 15 11,-2.7 11,-2.0 -3,-0.3 2,-0.4 -0.863 34.5-137.6-105.6 134.1 18.6 39.7 3.7 63 63 A I E + J 0 72B 93 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.770 22.8 178.7 -90.6 133.6 15.2 41.1 4.2 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.1 -2,-0.4 2,-0.6 -0.998 22.6-143.3-133.1 133.3 12.4 38.9 5.4 65 65 A E E -EJ 14 70B 90 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.861 21.0-165.5 -91.2 122.6 8.8 40.0 6.1 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.6 -53,-0.2 -0.948 69.4 -29.5-117.7 111.1 7.6 38.0 9.1 67 67 A A T 3 S- 0 0 40 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.856 129.6 -45.3 47.3 39.8 3.9 38.0 9.7 68 68 A G T 3 S+ 0 0 50 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.417 117.2 111.4 89.7 -0.3 3.8 41.4 8.1 69 69 A H E < - J 0 66B 74 -3,-2.0 -3,-3.2 2,-0.0 2,-0.2 -0.941 63.2-132.5-113.1 123.5 6.8 42.9 9.9 70 70 A K E + J 0 65B 134 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.527 30.0 171.5 -76.9 140.6 10.0 43.6 7.9 71 71 A A E - 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