==== 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 1EC0 . 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) . 9752.0 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 4 1 0 0 2 1 3 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 91 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 170.8 29.7 39.2 4.8 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.965 360.0-160.8-112.9 124.5 29.5 36.7 1.9 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.926 4.2-150.4-112.9 121.7 28.6 33.2 3.0 4 4 A T - 0 0 57 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.413 13.8-133.5 -81.3 164.1 29.3 30.2 0.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.078 73.8 108.0-110.6 25.6 27.1 27.1 0.8 6 6 A W S S+ 0 0 177 184,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.828 93.4 24.4 -67.9 -31.0 29.7 24.3 0.9 7 7 A Q S S- 0 0 120 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.817 112.4 -72.3-125.9 166.7 28.7 23.8 4.5 8 8 A R - 0 0 121 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.375 50.6-117.3 -60.4 135.3 25.4 24.7 6.3 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.493 49.3 170.1 -78.3 78.2 25.2 28.4 6.8 10 10 A L E +D 23 0B 67 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.703 5.7 175.3 -92.2 140.3 25.2 28.5 10.6 11 11 A V E -D 22 0B 15 11,-2.9 11,-2.8 -2,-0.3 2,-0.4 -0.922 33.4-104.7-139.0 163.7 25.6 31.8 12.5 12 12 A T E -D 21 0B 89 -2,-0.3 55,-1.6 9,-0.2 2,-0.3 -0.774 37.9-174.6 -92.5 132.2 25.6 32.9 16.1 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.843 16.3-143.0-122.3 160.7 22.4 34.8 17.1 14 14 A K E +DE 19 65B 91 51,-2.0 51,-2.4 -2,-0.3 2,-0.4 -0.989 26.7 161.6-128.2 122.2 21.6 36.5 20.4 15 15 A I E > -D 18 0B 2 3,-2.6 3,-1.8 -2,-0.5 49,-0.1 -0.975 69.8 -5.6-143.7 126.6 18.1 36.4 21.8 16 16 A G T 3 S- 0 0 63 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.847 128.9 -57.7 60.8 33.4 16.9 37.1 25.3 17 17 A G T 3 S+ 0 0 60 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.459 114.8 119.2 77.1 0.1 20.6 37.5 26.4 18 18 A Q E < -D 15 0B 82 -3,-1.8 -3,-2.6 2,-0.0 2,-0.5 -0.810 57.8-141.3-103.4 140.1 21.3 33.9 25.1 19 19 A L E +D 14 0B 127 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.870 30.8 168.1 -99.7 125.8 23.8 33.0 22.4 20 20 A K E -D 13 0B 44 -7,-2.3 -7,-3.1 -2,-0.5 2,-0.4 -0.908 35.7-116.3-134.5 161.9 22.6 30.3 20.1 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.833 39.7 176.4 -98.4 135.1 23.6 28.7 16.8 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.9 -2,-0.4 2,-0.5 -0.977 28.5-119.1-141.7 155.7 21.1 29.1 14.0 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.0 -2,-0.3 2,-1.0 -0.804 20.4-131.9 -97.4 128.6 20.8 28.3 10.3 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.698 37.2-174.2 -77.7 107.3 20.2 31.1 7.7 25 25 A D > + 0 0 20 60,-2.6 3,-1.5 -2,-1.0 62,-0.3 -0.851 27.1 179.0-117.6 100.8 17.4 29.4 5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.684 85.8 61.8 -69.7 -17.3 15.9 30.9 2.8 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.522 88.0 86.0 -85.4 -5.8 13.5 28.0 2.4 28 28 A A < - 0 0 19 -3,-1.5 59,-2.9 57,-0.2 60,-0.2 -0.860 60.2-162.6-100.6 121.7 11.9 28.9 5.8 29 29 A D S S+ 0 0 51 -2,-0.6 59,-1.1 57,-0.2 2,-0.2 0.872 77.9 27.1 -66.5 -37.4 9.1 31.5 5.7 30 30 A D S S- 0 0 49 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.660 84.6-105.3-120.5 175.8 9.4 32.0 9.4 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.890 35.7-179.2-105.2 128.4 11.9 31.8 12.2 32 32 A V E -gH 76 84B 7 52,-1.3 52,-3.0 -2,-0.5 2,-0.3 -0.993 3.8-171.2-134.5 129.3 11.7 28.9 14.6 33 33 A L E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 47,-0.2 -0.821 33.8 -91.5-117.0 155.9 13.9 28.1 17.6 34 34 A E S S- 0 0 86 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.180 72.2 -59.1 -58.5 157.8 14.2 25.1 19.9 35 35 A E S S+ 0 0 110 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.080 79.5 136.3 -43.8 128.5 12.0 25.2 23.0 36 36 A M - 0 0 20 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.956 53.8 -96.8-166.4 164.1 12.8 28.2 25.2 37 37 A S + 0 0 99 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.811 37.3 179.3 -98.7 133.2 11.0 30.8 27.2 38 38 A L - 0 0 19 -2,-0.5 2,-0.1 2,-0.1 24,-0.0 -0.898 30.9-104.0-125.0 155.6 10.3 34.2 25.7 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.413 75.9 31.8 -79.3 157.1 8.5 37.2 27.3 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.247 94.9 -45.8 94.3 177.2 4.9 38.2 26.3 41 41 A R - 0 0 91 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.483 54.0-164.9 -83.4 157.1 1.8 36.4 25.2 42 42 A W E -I 59 0B 121 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.946 10.0-147.1-140.5 160.2 1.9 33.8 22.4 43 43 A K E -I 58 0B 111 15,-1.6 15,-2.8 -2,-0.3 13,-0.0 -0.973 27.8-106.4-130.2 145.3 -0.5 32.0 20.2 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.342 39.7 173.6 -69.5 151.0 -0.3 28.4 18.8 45 45 A K E -I 56 0B 67 11,-1.9 11,-3.0 -2,-0.0 2,-0.5 -0.985 25.7-137.4-154.6 151.0 0.5 27.8 15.2 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.961 20.7-170.8-113.4 128.8 1.2 24.7 13.0 47 47 A I E -I 54 0B 25 7,-2.3 7,-2.1 -2,-0.5 2,-0.4 -0.965 6.9-152.7-121.2 140.3 4.1 24.9 10.6 48 48 A G E +I 53 0B 46 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.901 26.6 140.1-117.8 141.9 4.8 22.4 7.9 49 49 A G E > -I 52 0B 22 3,-2.5 3,-1.6 -2,-0.4 2,-0.3 -0.592 64.1 -25.3-145.8-152.2 7.9 21.3 6.2 50 50 A I T 3 S+ 0 0 28 1,-0.2 101,-1.7 -2,-0.2 102,-0.6 -0.555 132.0 23.0 -70.9 128.5 9.5 18.1 5.0 51 51 A G T 3 S- 0 0 34 -2,-0.3 2,-0.3 128,-0.3 -1,-0.2 0.239 123.3 -80.7 101.3 -14.7 8.1 15.3 7.1 52 52 A G E < -I 49 0B 27 -3,-1.6 -3,-2.5 100,-0.2 2,-0.2 -0.829 66.3 -32.2 123.0-160.0 4.9 17.1 8.1 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.668 38.0-165.2-106.4 157.8 3.8 19.7 10.7 54 54 A I E -I 47 0B 21 -7,-2.1 -7,-2.3 -2,-0.2 2,-0.4 -0.975 25.0-118.8-136.6 148.8 4.8 20.6 14.2 55 55 A K E +I 46 0B 113 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.761 38.7 175.2 -89.9 133.7 3.0 22.7 16.7 56 56 A V E -I 45 0B 1 -11,-3.0 -11,-1.9 -2,-0.4 2,-0.5 -0.857 31.9-115.1-133.0 167.4 4.9 25.8 17.8 57 57 A R E -IJ 44 77B 38 20,-3.0 20,-2.5 -2,-0.3 2,-0.6 -0.918 28.9-143.1-106.3 129.2 4.3 28.9 20.0 58 58 A Q E -IJ 43 76B 25 -15,-2.8 -15,-1.6 -2,-0.5 2,-0.4 -0.834 17.7-177.4 -99.7 122.1 4.2 32.2 18.2 59 59 A Y E -IJ 42 75B 11 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.938 14.8-146.6-114.4 137.1 5.7 35.3 19.9 60 60 A D E + 0 0 74 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.672 67.9 17.5-105.2 159.6 5.6 38.7 18.2 61 61 A Q E S+ 0 0 169 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.904 76.2 165.9 51.9 52.3 8.0 41.6 18.2 62 62 A I E - J 0 73B 14 11,-2.6 11,-1.8 -3,-0.3 2,-0.4 -0.816 32.1-132.8 -99.2 136.8 11.0 39.7 19.5 63 63 A L E + J 0 72B 91 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.743 30.1 173.6 -90.0 132.8 14.4 41.3 19.2 64 64 A I E - J 0 71B 1 7,-2.9 7,-2.6 -2,-0.4 2,-0.6 -1.000 24.4-143.9-140.8 141.3 17.2 39.2 17.8 65 65 A E E -EJ 14 70B 62 -51,-2.4 -51,-2.0 -2,-0.4 2,-0.6 -0.926 14.8-171.1-107.7 120.8 20.8 39.9 16.9 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-2.3 -2,-0.6 -53,-0.2 -0.944 75.5 -26.9-114.2 110.3 22.1 38.0 13.8 67 67 A C T 3 S- 0 0 54 -55,-1.6 -1,-0.2 -2,-0.6 -54,-0.1 0.876 128.7 -47.0 53.8 40.1 25.8 38.4 13.3 68 68 A G T 3 S+ 0 0 52 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.257 115.1 119.4 88.1 -14.5 25.7 41.8 15.1 69 69 A H E < - J 0 66B 70 -3,-2.3 -3,-3.3 1,-0.0 2,-0.3 -0.767 58.5-139.3 -90.4 124.0 22.7 43.0 13.1 70 70 A K E + J 0 65B 134 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.620 27.3 173.6 -82.7 137.0 19.6 43.7 15.2 71 71 A A E - J 0 64B 2 -7,-2.6 -7,-2.9 -2,-0.3 2,-0.4 -0.980 19.2-150.5-142.1 152.4 16.3 42.6 13.8 72 72 A I E + J 0 63B 95 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.975 39.1 104.3-125.7 138.6 12.7 42.6 15.1 73 73 A G E - 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