==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-JAN-00 1EC2 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.UNGE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9933.0 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 . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 26 13.1 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 3 2 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 88 0, 0.0 198,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 179.5 29.9 39.6 4.6 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.967 360.0-163.8-115.9 118.2 29.8 37.0 1.9 3 3 A I E -A 197 0A 35 194,-3.4 194,-2.6 -2,-0.6 2,-0.1 -0.900 5.8-151.2-107.4 121.2 28.9 33.5 3.0 4 4 A T E -A 196 0A 62 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.413 13.6-133.4 -81.8 165.5 29.6 30.6 0.7 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.107 73.1 110.1-111.0 23.3 27.5 27.5 0.9 6 6 A W S S+ 0 0 170 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.851 93.5 24.7 -63.3 -32.3 30.1 24.7 0.9 7 7 A Q S S- 0 0 138 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.830 112.7 -72.9-124.8 164.7 29.0 24.2 4.6 8 8 A R - 0 0 140 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.342 51.3-115.8 -57.5 134.8 25.7 25.0 6.3 9 9 A P + 0 0 3 0, 0.0 15,-2.3 0, 0.0 2,-0.3 -0.474 50.1 169.3 -76.8 74.9 25.4 28.8 6.8 10 10 A L E +D 23 0B 68 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.707 5.9 174.5 -91.1 138.0 25.4 28.9 10.6 11 11 A V E -D 22 0B 17 11,-2.6 11,-2.6 -2,-0.3 2,-0.4 -0.934 33.6-105.3-138.0 160.9 25.8 32.1 12.4 12 12 A T E -D 21 0B 84 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.710 37.6-173.6 -88.6 136.8 25.7 33.2 16.1 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.5 -2,-0.4 2,-0.5 -0.915 16.5-141.7-127.6 156.4 22.6 35.1 17.2 14 14 A K E +DE 19 65B 86 51,-2.0 51,-2.3 -2,-0.3 2,-0.3 -0.982 28.1 160.5-122.0 125.0 21.7 36.9 20.4 15 15 A I E > -D 18 0B 2 3,-2.3 3,-1.7 -2,-0.5 49,-0.1 -0.960 68.6 -6.0-147.5 125.0 18.2 36.6 21.8 16 16 A G T 3 S- 0 0 65 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.821 127.3 -59.2 62.3 30.8 17.0 37.3 25.3 17 17 A G T 3 S+ 0 0 58 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.470 114.0 119.1 77.8 0.7 20.6 37.7 26.4 18 18 A Q E < -D 15 0B 82 -3,-1.7 -3,-2.3 2,-0.0 2,-0.5 -0.782 59.5-137.1-102.8 144.5 21.3 34.2 25.3 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.861 33.4 168.1 -99.7 129.3 23.9 33.2 22.6 20 20 A K E -D 13 0B 44 -7,-2.5 -7,-2.9 -2,-0.5 2,-0.4 -0.943 34.6-118.6-140.2 161.6 22.8 30.6 20.1 21 21 A E E +D 12 0B 124 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.851 38.3 175.4-101.3 134.5 23.7 29.0 16.8 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.972 29.2-118.9-142.8 157.2 21.3 29.3 13.9 23 23 A L E -Df 10 84B 10 60,-3.0 62,-3.0 -2,-0.3 2,-0.9 -0.802 20.5-134.2 -98.3 127.1 20.9 28.6 10.2 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.6 -2,-0.5 62,-0.1 -0.720 34.4-173.2 -78.2 109.7 20.4 31.4 7.6 25 25 A D > + 0 0 18 60,-2.6 3,-1.7 -2,-0.9 62,-0.3 -0.849 27.0 178.5-117.8 99.5 17.5 29.7 5.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.673 86.0 63.0 -68.6 -15.2 16.2 31.4 2.5 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.456 88.0 85.5 -88.5 -0.4 13.8 28.5 2.2 28 28 A A < - 0 0 19 -3,-1.7 59,-2.7 57,-0.2 60,-0.2 -0.894 56.8-164.7-107.0 124.1 12.0 29.4 5.4 29 29 A D S S+ 0 0 50 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.843 79.0 37.3 -70.1 -32.6 9.2 31.9 5.5 30 30 A D S S- 0 0 52 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.702 81.4-113.6-119.5 169.7 9.5 32.2 9.3 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.893 34.0-176.8-103.1 125.2 12.0 32.1 12.1 32 32 A V E -gH 76 84B 8 52,-1.6 52,-3.5 -2,-0.5 2,-0.3 -0.984 1.6-172.9-131.0 126.0 11.8 29.1 14.4 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.4 -2,-0.4 47,-0.3 -0.794 33.1 -90.1-116.7 157.8 13.9 28.5 17.5 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.162 69.4 -66.8 -57.4 156.7 14.4 25.6 19.9 35 35 A E S S+ 0 0 107 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.204 78.8 139.9 -50.2 127.5 12.1 25.5 22.9 36 36 A M - 0 0 20 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.964 52.9 -92.5-162.0 167.7 13.0 28.4 25.1 37 37 A S + 0 0 97 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.795 39.4 177.7 -97.7 133.0 11.2 31.0 27.3 38 38 A L - 0 0 21 -2,-0.5 2,-0.1 2,-0.1 24,-0.0 -0.935 29.2-110.0-128.2 152.4 10.3 34.4 25.8 39 39 A P S S+ 0 0 103 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.475 73.6 31.9 -82.0 154.3 8.5 37.3 27.4 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.292 94.8 -45.3 97.3 177.0 5.0 38.4 26.4 41 41 A R - 0 0 185 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.451 53.7-162.8 -82.7 158.7 1.9 36.7 25.2 42 42 A W - 0 0 106 -2,-0.1 17,-0.2 17,-0.1 15,-0.0 -0.929 11.1-139.3-139.8 163.6 2.0 34.1 22.4 43 43 A K E -I 58 0B 71 15,-1.5 15,-2.8 -2,-0.3 2,-0.1 -0.973 26.1-114.0-126.5 139.8 -0.4 32.4 20.0 44 44 A P E +I 57 0B 72 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.388 42.7 169.3 -69.1 150.1 -0.4 28.7 19.0 45 45 A K E -I 56 0B 69 11,-1.7 11,-3.0 -2,-0.1 2,-0.5 -0.983 29.7-136.7-159.5 153.2 0.4 28.0 15.3 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.965 21.4-172.5-115.9 131.0 1.2 25.1 13.1 47 47 A I E -I 54 0B 22 7,-2.2 7,-2.2 -2,-0.5 2,-0.3 -0.970 8.7-148.7-124.7 142.6 4.1 25.3 10.6 48 48 A G E +I 53 0B 46 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.791 26.8 142.1-112.9 154.5 5.0 22.8 7.9 49 49 A G E > -I 52 0B 25 3,-2.2 3,-2.0 -2,-0.3 2,-0.3 -0.802 63.4 -28.1-158.9-161.6 8.2 21.8 6.3 50 50 A I T 3 S+ 0 0 25 1,-0.3 101,-1.6 -2,-0.2 102,-0.6 -0.502 131.7 24.4 -66.1 124.4 9.8 18.7 5.0 51 51 A G T 3 S- 0 0 29 128,-0.4 2,-0.3 -2,-0.3 -1,-0.3 0.322 123.0 -79.4 103.3 -9.4 8.4 15.8 7.1 52 52 A G E < -I 49 0B 31 -3,-2.0 -3,-2.2 100,-0.1 2,-0.3 -0.817 67.1 -33.1 120.9-160.0 5.1 17.5 8.1 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.758 39.6-166.4-108.4 153.9 3.9 20.0 10.6 54 54 A I E -I 47 0B 20 -7,-2.2 -7,-2.2 -2,-0.3 2,-0.4 -0.950 25.9-116.3-132.7 151.5 4.9 20.9 14.1 55 55 A K E +I 46 0B 136 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.769 40.4 174.2 -91.1 133.7 3.1 23.0 16.7 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-1.7 -2,-0.4 2,-0.5 -0.895 32.6-115.2-135.4 164.5 4.9 26.2 17.8 57 57 A R E -IJ 44 77B 45 20,-2.9 20,-2.4 -2,-0.3 2,-0.5 -0.889 29.1-142.8-102.9 128.9 4.4 29.2 20.0 58 58 A Q E -IJ 43 76B 31 -15,-2.8 -15,-1.5 -2,-0.5 2,-0.4 -0.817 18.6-179.0 -97.5 124.4 4.3 32.6 18.1 59 59 A Y E - J 0 75B 9 16,-2.6 16,-2.8 -2,-0.5 3,-0.3 -0.981 13.8-150.1-120.5 131.5 5.8 35.7 19.7 60 60 A D E + 0 0 59 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.0 -0.619 68.3 19.2-100.9 161.6 5.7 39.0 17.9 61 61 A Q E S+ 0 0 165 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.876 76.7 164.3 51.2 47.7 8.1 42.0 18.0 62 62 A I E - J 0 73B 17 11,-2.5 11,-1.7 -3,-0.3 2,-0.4 -0.792 33.3-131.0 -96.0 136.5 11.0 40.0 19.4 63 63 A L E + J 0 72B 91 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.730 30.5 174.1 -89.2 130.8 14.5 41.6 19.2 64 64 A I E - J 0 71B 0 7,-2.9 7,-2.5 -2,-0.4 2,-0.5 -0.997 23.8-143.5-138.3 143.2 17.3 39.5 17.7 65 65 A E E -EJ 14 70B 61 -51,-2.3 -51,-2.0 -2,-0.4 2,-0.6 -0.922 13.9-171.4-108.0 123.7 20.9 40.2 16.8 66 66 A I E > S-EJ 13 69B 0 3,-3.6 3,-1.8 -2,-0.5 -53,-0.2 -0.913 74.7 -30.8-117.7 103.4 22.3 38.5 13.8 67 67 A C T 3 S- 0 0 57 -55,-1.4 -1,-0.2 -2,-0.6 -54,-0.1 0.951 127.4 -44.5 53.5 52.8 26.1 38.9 13.4 68 68 A G T 3 S+ 0 0 62 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.006 116.8 116.3 84.5 -30.7 25.9 42.4 15.0 69 69 A H E < - J 0 66B 73 -3,-1.8 -3,-3.6 -2,-0.1 2,-0.3 -0.605 58.1-143.0 -78.6 124.0 22.9 43.4 13.0 70 70 A K E + J 0 65B 141 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.651 24.6 172.9 -86.4 140.8 19.8 44.0 15.1 71 71 A A E - J 0 64B 3 -7,-2.5 -7,-2.9 -2,-0.3 2,-0.4 -0.994 18.9-149.6-147.1 146.0 16.4 43.0 13.7 72 72 A I E + J 0 63B 90 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.925 39.1 104.9-118.2 143.3 12.8 42.9 15.1 73 73 A G E - J 0 62B 16 -11,-1.7 -11,-2.5 -2,-0.4 2,-0.2 -0.991 64.3 -43.5 172.3-176.8 10.1 40.4 14.1 74 74 A T E - 0 0 40 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.533 46.8-168.6 -77.4 139.9 8.0 37.4 14.8 75 75 A V E - J 0 59B 0 -16,-2.8 -16,-2.6 -2,-0.2 2,-0.4 -0.997 8.8-151.1-131.8 133.9 9.7 34.4 16.2 76 76 A L E -gJ 32 58B 1 -45,-2.9 -43,-3.0 -2,-0.4 2,-0.4 -0.877 8.8-158.0-106.5 138.2 8.2 30.9 16.5 77 77 A V E +gJ 33 57B 1 -20,-2.4 -20,-2.9 -2,-0.4 -43,-0.2 -0.962 34.8 108.1-118.7 130.6 9.4 28.6 19.3 78 78 A G S S- 0 0 1 -45,-2.4 2,-2.4 -2,-0.4 -43,-0.5 -0.975 75.1 -46.3-175.0-172.5 9.0 24.8 19.1 79 79 A P S S+ 0 0 87 0, 0.0 -45,-0.1 0, 0.0 -23,-0.0 -0.254 70.4 151.7 -74.8 54.5 10.4 21.3 18.7 80 80 A T - 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