==== 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 1EBY . 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) . 10062.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 61.6 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 . 69 34.8 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 . 20 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 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 4 1 0 0 3 1 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,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.2 30.1 39.3 4.9 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.972 360.0-158.4-116.3 120.2 29.9 36.8 2.1 3 3 A I E -A 197 0A 39 194,-3.0 194,-2.2 -2,-0.5 2,-0.2 -0.873 3.1-153.2-103.3 123.2 28.9 33.3 3.1 4 4 A T - 0 0 65 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.491 13.6-134.6 -86.1 164.0 29.8 30.3 0.9 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.065 73.6 106.8-111.9 26.9 27.6 27.2 1.0 6 6 A W S S+ 0 0 169 2,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.880 94.3 28.2 -67.5 -35.7 30.1 24.3 1.1 7 7 A Q S S- 0 0 134 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.758 112.0 -75.7-117.5 165.7 29.1 23.9 4.7 8 8 A R - 0 0 120 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.377 50.3-115.4 -60.3 137.2 25.8 24.8 6.4 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.499 50.6 168.8 -79.1 77.3 25.5 28.6 6.9 10 10 A L E +D 23 0B 70 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.714 6.3 175.1 -93.1 139.0 25.5 28.7 10.7 11 11 A V E -D 22 0B 16 11,-3.0 11,-2.9 -2,-0.3 2,-0.4 -0.916 33.0-104.1-138.2 164.3 25.9 31.9 12.6 12 12 A T E -D 21 0B 79 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.764 37.0-173.5 -92.7 132.7 25.9 33.1 16.2 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.9 -2,-0.4 2,-0.5 -0.891 16.2-143.3-124.0 156.1 22.8 35.0 17.3 14 14 A K E +DE 19 65B 85 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.984 29.1 158.6-122.4 122.3 22.0 36.8 20.6 15 15 A I E > -D 18 0B 3 3,-2.8 3,-1.7 -2,-0.5 49,-0.1 -0.977 66.7 -2.9-147.4 130.3 18.5 36.6 22.0 16 16 A G T 3 S- 0 0 62 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.853 126.1 -62.0 59.3 34.8 17.2 37.2 25.5 17 17 A G T 3 S+ 0 0 59 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.210 115.3 118.6 77.4 -18.3 20.7 37.7 26.7 18 18 A Q E < -D 15 0B 88 -3,-1.7 -3,-2.8 1,-0.0 2,-0.4 -0.582 60.6-137.6 -85.0 142.9 21.4 34.1 25.6 19 19 A L E +D 14 0B 126 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.832 32.6 168.9 -98.6 134.3 24.0 33.3 22.9 20 20 A K E -D 13 0B 44 -7,-2.9 -7,-3.2 -2,-0.4 2,-0.4 -0.946 33.5-119.5-143.7 164.4 22.9 30.7 20.3 21 21 A E E +D 12 0B 118 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.868 37.2 174.3-105.6 138.9 23.9 29.1 17.0 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-3.0 -2,-0.4 2,-0.4 -0.989 29.4-117.0-148.0 156.7 21.5 29.2 14.1 23 23 A L E -Df 10 84B 5 60,-2.5 62,-2.8 -2,-0.3 2,-1.0 -0.781 21.2-133.0 -96.9 128.3 21.0 28.5 10.4 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.702 34.8-174.2 -78.9 106.9 20.5 31.2 7.8 25 25 A D > + 0 0 15 60,-2.2 3,-1.5 -2,-1.0 62,-0.3 -0.859 25.4 179.6-114.9 100.6 17.6 29.5 5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.657 86.5 61.5 -70.1 -15.0 16.3 31.2 2.7 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.494 87.4 87.1 -88.5 -3.9 13.8 28.4 2.5 28 28 A A < - 0 0 19 -3,-1.5 59,-3.0 57,-0.2 60,-0.2 -0.864 58.7-163.3-100.5 122.8 12.1 29.2 5.8 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.893 77.7 25.6 -67.8 -39.9 9.3 31.8 5.7 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.610 83.9-104.6-119.0 177.9 9.6 32.4 9.5 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.905 34.0-178.1-107.3 128.3 12.1 32.0 12.3 32 32 A V E -gH 76 84B 6 52,-1.3 52,-2.4 -2,-0.5 2,-0.3 -0.990 3.4-169.3-133.0 128.8 11.8 29.1 14.7 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.4 -2,-0.4 47,-0.2 -0.822 32.7 -92.0-115.6 155.3 13.9 28.4 17.8 34 34 A E S S- 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.185 70.8 -62.2 -58.2 154.9 14.3 25.4 20.1 35 35 A E S S+ 0 0 118 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.103 80.6 140.7 -42.5 122.5 12.1 25.4 23.2 36 36 A M - 0 0 19 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.956 51.9 -91.7-158.6 170.1 13.1 28.4 25.3 37 37 A N + 0 0 134 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.803 40.6 172.7 -99.4 129.6 11.5 31.0 27.5 38 38 A L - 0 0 11 -2,-0.5 2,-0.1 2,-0.1 39,-0.0 -0.946 29.7-110.6-131.3 152.7 10.4 34.4 26.1 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.401 73.0 34.1 -80.9 158.7 8.5 37.3 27.6 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.329 95.2 -51.2 94.0-179.0 5.0 38.4 26.6 41 41 A R - 0 0 228 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.626 53.2-154.1 -93.8 156.5 2.0 36.5 25.5 42 42 A W - 0 0 114 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.857 7.9-139.1-129.5 165.0 2.1 34.0 22.7 43 43 A K E -I 58 0B 133 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.969 26.9-114.8-125.3 136.4 -0.3 32.5 20.1 44 44 A P E +I 57 0B 58 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.414 41.6 172.5 -69.5 147.3 -0.4 28.8 19.0 45 45 A K E -I 56 0B 72 11,-2.0 11,-2.9 -2,-0.1 2,-0.5 -0.994 27.3-139.8-155.3 152.8 0.6 28.1 15.4 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 19.9-176.6-117.7 128.6 1.3 25.2 13.1 47 47 A I E -I 54 0B 29 7,-2.0 7,-2.2 -2,-0.5 2,-0.4 -0.954 8.5-154.7-124.2 144.9 4.1 25.3 10.6 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.956 23.8 145.0-126.3 141.1 4.9 22.6 8.0 49 49 A G E > -I 52 0B 19 3,-2.3 3,-1.6 -2,-0.4 2,-0.3 -0.485 64.9 -23.6-140.0-150.3 8.1 21.7 6.2 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-1.6 -2,-0.2 102,-0.5 -0.544 133.0 23.7 -67.8 128.5 9.7 18.5 4.9 51 51 A G T 3 S- 0 0 32 128,-0.3 2,-0.3 -2,-0.3 -1,-0.2 0.216 121.3 -78.9 102.8 -17.9 8.1 15.7 7.0 52 52 A G E < -I 49 0B 28 -3,-1.6 -3,-2.3 100,-0.1 99,-0.3 -0.876 66.1 -34.0 126.6-159.0 4.9 17.4 8.1 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.739 39.1-166.7-109.7 155.7 3.7 19.9 10.7 54 54 A I E -I 47 0B 23 -7,-2.2 -7,-2.0 -2,-0.3 2,-0.5 -0.947 24.7-117.2-134.9 155.6 4.7 20.9 14.2 55 55 A K E +I 46 0B 121 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.818 39.4 170.9 -96.3 129.1 3.1 23.0 16.9 56 56 A V E -I 45 0B 2 -11,-2.9 -11,-2.0 -2,-0.5 2,-0.5 -0.823 33.1-115.3-130.9 170.7 5.0 26.1 18.0 57 57 A R E -IJ 44 77B 47 20,-2.5 20,-2.2 -2,-0.3 2,-0.5 -0.944 28.8-139.9-111.6 129.0 4.3 29.2 20.1 58 58 A Q E -IJ 43 76B 43 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.4 -0.777 18.2-176.1 -95.8 126.0 4.4 32.5 18.3 59 59 A Y E - J 0 75B 5 16,-2.3 16,-2.7 -2,-0.5 3,-0.3 -0.952 13.5-148.1-117.7 137.6 6.0 35.6 19.9 60 60 A D E + 0 0 85 -19,-0.4 14,-0.2 -2,-0.4 -19,-0.0 -0.699 67.2 14.6-106.8 159.5 5.8 39.0 18.3 61 61 A Q E S+ 0 0 170 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.893 77.3 165.5 48.1 53.7 8.2 42.0 18.2 62 62 A I E - J 0 73B 18 11,-2.8 11,-1.6 -3,-0.3 2,-0.5 -0.820 33.3-131.1-100.3 136.0 11.2 40.1 19.6 63 63 A L E + J 0 72B 79 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.755 29.3 177.2 -90.4 128.0 14.6 41.7 19.3 64 64 A I E - J 0 71B 0 7,-3.0 7,-2.1 -2,-0.5 2,-0.6 -0.970 21.7-144.9-129.7 146.2 17.4 39.4 17.9 65 65 A E E -EJ 14 70B 54 -51,-2.3 -51,-2.3 -2,-0.4 2,-0.6 -0.952 15.3-172.8-114.0 118.5 21.0 40.2 17.2 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-1.6 -2,-0.6 -53,-0.2 -0.899 74.0 -29.1-116.6 103.4 22.5 38.4 14.1 67 67 A C T 3 S- 0 0 58 -55,-1.4 -1,-0.2 -2,-0.6 -54,-0.1 0.866 127.3 -47.5 60.8 36.2 26.2 38.8 13.6 68 68 A G T 3 S+ 0 0 45 1,-0.2 2,-0.4 -54,-0.0 -1,-0.3 0.097 113.8 118.6 94.0 -24.3 26.0 42.2 15.4 69 69 A H E < - 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