==== 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 1EC3 . 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) . 9834.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 70 35.4 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 . 25 12.6 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 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 4 1 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 92 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-178.0 30.2 39.4 4.7 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.980 360.0-158.8-116.8 121.8 29.9 36.9 1.9 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.892 2.9-151.2-107.8 123.4 29.0 33.3 2.9 4 4 A T - 0 0 61 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.442 13.4-134.7 -83.9 164.5 29.8 30.4 0.7 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.121 73.1 108.7-111.2 23.0 27.6 27.3 0.7 6 6 A W S S+ 0 0 174 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.809 94.0 24.9 -64.3 -29.7 30.2 24.5 0.8 7 7 A Q S S- 0 0 135 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.821 110.9 -73.4-126.6 168.4 29.1 24.0 4.4 8 8 A R - 0 0 141 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.438 49.7-118.8 -62.9 131.6 25.9 24.8 6.3 9 9 A P + 0 0 5 0, 0.0 15,-2.2 0, 0.0 2,-0.3 -0.431 47.8 171.1 -75.3 73.5 25.6 28.6 6.8 10 10 A L E +D 23 0B 71 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.656 5.4 177.6 -87.5 138.8 25.6 28.6 10.6 11 11 A V E -D 22 0B 14 11,-2.9 11,-3.0 -2,-0.3 2,-0.5 -0.895 31.9-107.2-135.1 165.4 25.9 31.8 12.5 12 12 A T E -D 21 0B 90 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.829 37.8-174.5 -96.3 129.5 25.8 33.0 16.1 13 13 A I E -DE 20 66B 1 7,-3.4 7,-2.6 -2,-0.5 2,-0.5 -0.832 16.9-142.5-120.6 160.7 22.7 34.8 17.2 14 14 A K E +DE 19 65B 57 51,-2.0 51,-2.3 -2,-0.3 2,-0.4 -0.987 27.9 159.6-126.7 121.4 21.8 36.6 20.4 15 15 A I E > -D 18 0B 1 3,-2.3 3,-1.6 -2,-0.5 49,-0.1 -0.977 68.9 -6.5-144.9 127.4 18.3 36.4 21.8 16 16 A G T 3 S- 0 0 60 47,-0.5 3,-0.1 -2,-0.4 21,-0.1 0.830 128.3 -56.7 59.8 33.0 17.1 37.0 25.3 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.595 114.4 117.7 75.7 10.2 20.6 37.3 26.5 18 18 A Q E < -D 15 0B 82 -3,-1.6 -3,-2.3 2,-0.0 2,-0.6 -0.909 59.7-138.8-114.2 139.0 21.5 33.9 25.2 19 19 A L E +D 14 0B 134 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.847 33.2 170.8 -95.7 123.2 24.0 33.1 22.5 20 20 A K E -D 13 0B 37 -7,-2.6 -7,-3.4 -2,-0.6 2,-0.4 -0.920 33.7-119.5-133.1 158.6 22.8 30.4 20.1 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.825 38.3 176.9 -97.1 132.1 23.8 28.8 16.8 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.9 -2,-0.4 2,-0.5 -0.948 28.6-119.3-137.9 159.8 21.4 29.2 13.9 23 23 A L E -Df 10 84B 12 60,-2.7 62,-2.9 -2,-0.3 2,-0.9 -0.832 21.1-132.2-100.2 126.4 21.0 28.4 10.2 24 24 A L E - f 0 85B 0 -15,-2.2 2,-0.6 -2,-0.5 62,-0.1 -0.708 37.2-172.3 -76.1 110.1 20.6 31.2 7.6 25 25 A D > + 0 0 16 60,-2.5 3,-1.7 -2,-0.9 62,-0.3 -0.824 27.8 176.8-118.1 96.0 17.7 29.5 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.691 84.6 62.5 -68.9 -15.8 16.3 31.0 2.6 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.375 88.1 88.4 -89.2 4.3 13.9 28.2 2.3 28 28 A A < - 0 0 14 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.913 55.2-166.8-109.3 122.2 12.1 29.1 5.5 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.918 79.8 34.0 -65.9 -43.8 9.2 31.6 5.6 30 30 A D S S- 0 0 50 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.622 84.1-112.0-111.5 168.5 9.5 32.0 9.3 31 31 A T - 0 0 0 43,-0.5 45,-2.5 -2,-0.2 2,-0.4 -0.871 34.3-171.1-100.2 129.0 12.2 31.9 12.0 32 32 A V E -gH 76 84B 8 52,-1.5 52,-3.2 -2,-0.5 2,-0.3 -0.983 3.4-172.5-130.1 124.4 12.0 28.8 14.3 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.4 -2,-0.4 47,-0.2 -0.841 31.2-100.5-115.4 151.3 14.0 28.3 17.4 34 34 A E E -g 78 0B 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.209 68.2 -59.0 -61.1 157.7 14.3 25.3 19.7 35 35 A E S S+ 0 0 107 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.072 79.0 138.1 -43.1 129.4 12.2 25.3 23.0 36 36 A M - 0 0 19 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.973 53.3 -90.5-166.5 167.6 13.1 28.3 25.2 37 37 A S + 0 0 103 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.782 41.9 172.9 -95.0 129.1 11.6 30.9 27.4 38 38 A L - 0 0 13 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.952 31.0-107.0-132.0 152.1 10.6 34.3 25.9 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.423 72.9 27.9 -79.7 153.4 8.7 37.3 27.3 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.336 94.0 -45.3 97.0-179.0 5.1 38.3 26.4 41 41 A R - 0 0 172 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.634 54.3-158.3 -90.6 150.1 2.0 36.5 25.3 42 42 A W - 0 0 112 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.867 9.7-141.2-129.0 162.6 2.1 33.9 22.5 43 43 A K E -I 58 0B 96 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.956 26.3-115.2-122.7 140.2 -0.3 32.4 20.0 44 44 A P E +I 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.427 40.0 174.4 -72.3 151.3 -0.3 28.7 18.9 45 45 A K E -I 56 0B 70 11,-1.8 11,-2.8 -2,-0.1 2,-0.5 -0.987 27.1-137.2-155.0 151.7 0.6 28.0 15.2 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.961 24.0-177.9-113.7 128.9 1.2 25.0 13.0 47 47 A I E -I 54 0B 17 7,-2.3 7,-2.5 -2,-0.5 2,-0.3 -0.960 5.9-160.9-126.3 146.9 4.1 25.2 10.5 48 48 A G E +I 53 0B 41 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.851 23.8 134.6-128.8 163.7 5.1 22.6 8.0 49 49 A G E > -I 52 0B 24 3,-1.8 3,-1.6 -2,-0.3 2,-0.3 -0.779 67.9 -8.1-168.4-148.5 8.0 21.6 5.9 50 50 A I T 3 S+ 0 0 23 1,-0.2 101,-2.2 -2,-0.2 102,-0.8 -0.499 132.5 22.0 -66.5 126.0 9.7 18.3 5.0 51 51 A G T 3 S- 0 0 35 128,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.089 120.9 -86.2 104.9 -23.5 8.2 15.6 7.2 52 52 A G E < -I 49 0B 26 -3,-1.6 -3,-1.8 100,-0.1 2,-0.3 -0.894 66.8 -26.9 125.1-154.9 5.0 17.4 8.0 53 53 A F E -I 48 0B 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.715 39.9-167.8-107.8 154.6 3.8 19.9 10.5 54 54 A I E -I 47 0B 22 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.956 25.5-118.9-134.0 151.6 4.8 20.8 14.1 55 55 A K E +I 46 0B 132 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.789 39.2 173.3 -92.3 131.8 3.0 23.0 16.7 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-1.8 -2,-0.4 2,-0.5 -0.844 32.9-113.2-132.6 169.8 5.0 26.0 17.8 57 57 A R E -IJ 44 77B 49 20,-2.9 20,-2.4 -2,-0.3 2,-0.6 -0.920 29.1-141.5-107.4 129.8 4.4 29.1 20.0 58 58 A Q E -IJ 43 76B 35 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.4 -0.822 18.4-177.4 -98.4 120.9 4.4 32.4 18.2 59 59 A Y E - J 0 75B 10 16,-2.7 16,-2.9 -2,-0.6 3,-0.3 -0.951 12.0-154.1-114.3 133.3 6.0 35.5 19.8 60 60 A D E + 0 0 62 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.618 67.1 24.6-104.5 165.3 5.9 38.9 18.1 61 61 A Q E S+ 0 0 155 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.830 78.0 163.2 54.8 38.0 8.2 41.9 18.3 62 62 A I E - J 0 73B 17 11,-2.4 11,-1.5 -3,-0.3 2,-0.4 -0.737 32.9-136.2 -91.8 134.1 11.2 39.9 19.4 63 63 A L E + J 0 72B 68 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.749 26.3 177.1 -90.7 130.0 14.6 41.4 19.1 64 64 A I E - J 0 71B 0 7,-2.8 7,-2.2 -2,-0.4 2,-0.5 -0.989 21.7-145.6-133.0 142.4 17.4 39.3 17.7 65 65 A E E -EJ 14 70B 63 -51,-2.3 -51,-2.0 -2,-0.4 2,-0.6 -0.935 15.7-170.6-109.0 122.8 21.0 40.1 16.9 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.2 -2,-0.5 -53,-0.2 -0.930 72.1 -31.2-119.0 109.0 22.5 38.3 13.9 67 67 A C T 3 S- 0 0 63 -55,-1.5 -1,-0.1 -2,-0.6 -54,-0.1 0.839 127.7 -46.4 53.6 34.2 26.3 38.6 13.4 68 68 A G T 3 S+ 0 0 54 1,-0.3 2,-0.4 -54,-0.0 -1,-0.3 0.060 115.6 114.9 99.4 -26.3 26.1 42.0 15.0 69 69 A H E < - 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