==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-APR-07 2UY0 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR N.GINMAN,B.SAMUELSSON,A.HALLBERG,J.T.UNGE,T.K.UNGE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9996.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 63.1 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 . 72 36.4 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 . 21 10.6 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 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 80 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 175.0 29.8 38.9 5.0 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.962 360.0-160.6-113.8 124.4 29.5 36.4 2.2 3 3 A I E -A 197 0A 40 194,-3.1 194,-2.5 -2,-0.5 2,-0.1 -0.917 7.2-147.8-108.9 120.7 28.5 32.9 3.3 4 4 A T - 0 0 66 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.351 11.1-136.8 -79.2 167.6 29.2 30.0 1.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.1 185,-0.1 0.133 75.5 106.5-111.2 17.9 27.0 26.9 0.8 6 6 A W S S+ 0 0 173 184,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.833 95.6 21.9 -62.5 -32.0 29.7 24.3 0.8 7 7 A Q S S- 0 0 133 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.818 112.5 -71.0-127.3 168.1 28.5 23.6 4.4 8 8 A R - 0 0 108 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.385 51.7-116.6 -60.4 135.3 25.2 24.4 6.2 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.447 50.4 167.7 -77.9 72.5 25.0 28.2 6.7 10 10 A L E +D 23 0B 91 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.702 6.1 174.2 -89.6 134.2 25.1 28.1 10.5 11 11 A V E -D 22 0B 12 11,-3.1 11,-2.9 -2,-0.4 2,-0.4 -0.901 34.3-100.9-135.7 164.7 25.6 31.4 12.4 12 12 A T E -D 21 0B 73 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.710 38.9-173.6 -88.4 136.2 25.6 32.7 15.9 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.5 -2,-0.4 2,-0.5 -0.901 17.9-142.8-126.9 157.1 22.5 34.5 17.1 14 14 A K E +DE 19 65B 68 51,-2.6 51,-2.1 -2,-0.3 2,-0.3 -0.978 32.1 156.3-123.5 116.4 21.7 36.4 20.3 15 15 A I E > -DE 18 64B 0 3,-2.7 3,-2.3 -2,-0.5 49,-0.1 -0.997 64.4 -1.3-144.3 136.6 18.1 36.0 21.6 16 16 A G T 3 S- 0 0 47 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.800 128.5 -59.8 57.0 29.0 16.6 36.4 25.1 17 17 A G T 3 S+ 0 0 64 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.557 116.5 114.4 77.0 7.7 20.1 37.1 26.4 18 18 A Q E < -D 15 0B 86 -3,-2.3 -3,-2.7 2,-0.0 2,-0.5 -0.844 62.5-133.7-113.7 149.1 21.2 33.7 25.2 19 19 A L E +D 14 0B 136 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.875 35.2 165.3-101.2 129.2 23.8 32.8 22.5 20 20 A K E -D 13 0B 43 -7,-2.5 -7,-2.9 -2,-0.5 2,-0.5 -0.889 36.9-115.7-138.8 167.6 22.7 30.1 20.0 21 21 A E E +D 12 0B 110 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.913 39.5 175.2-105.7 130.6 23.6 28.5 16.7 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-3.1 -2,-0.5 2,-0.5 -0.947 29.0-116.5-137.6 160.3 21.0 28.9 13.9 23 23 A L E -Df 10 84B 5 60,-2.7 62,-3.3 -2,-0.3 2,-1.0 -0.813 19.5-133.3 -99.5 127.1 20.6 28.1 10.2 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.717 37.0-173.0 -78.0 106.8 20.2 30.9 7.6 25 25 A D > + 0 0 19 60,-2.6 3,-1.6 -2,-1.0 62,-0.4 -0.836 28.4 177.6-115.8 97.7 17.3 29.3 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.638 85.9 61.8 -70.4 -11.9 15.9 30.8 2.6 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.398 88.7 88.5 -92.9 3.5 13.4 27.9 2.3 28 28 A A < - 0 0 16 -3,-1.6 59,-2.9 57,-0.2 60,-0.2 -0.891 56.0-165.8-108.2 122.5 11.8 28.8 5.6 29 29 A D S S+ 0 0 53 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.910 79.2 31.6 -66.1 -42.0 8.9 31.3 5.7 30 30 A D S S- 0 0 50 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.634 81.5-112.9-114.8 171.0 9.3 31.7 9.5 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.900 35.8-178.1-104.2 128.7 11.9 31.6 12.2 32 32 A V E -gH 76 84B 6 52,-1.5 52,-3.0 -2,-0.5 2,-0.3 -0.994 5.2-170.8-135.9 130.8 11.7 28.6 14.6 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.2 -2,-0.4 47,-0.2 -0.856 31.2 -98.5-119.2 154.4 13.9 27.8 17.5 34 34 A E S S- 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.192 73.0 -52.4 -63.0 160.8 14.1 24.8 19.8 35 35 A E S S+ 0 0 117 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.017 81.4 135.6 -41.4 126.5 12.3 25.0 23.2 36 36 A M - 0 0 18 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.957 53.3 -93.3-163.5 168.9 13.2 28.1 25.1 37 37 A S + 0 0 96 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.767 37.9 177.7 -97.5 138.7 11.5 30.9 27.1 38 38 A L - 0 0 13 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.986 27.1-112.2-137.9 147.8 10.4 34.2 25.6 39 39 A P + 0 0 105 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.331 70.0 24.1 -76.6 159.7 8.6 37.2 27.0 40 40 A G S S- 0 0 61 19,-0.1 -2,-0.1 -2,-0.1 2,-0.1 -0.225 95.8 -31.1 87.7-175.2 5.1 38.4 26.2 41 41 A R - 0 0 201 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.327 55.1-173.5 -77.7 162.0 2.0 36.8 24.8 42 42 A W - 0 0 132 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.985 10.8-157.2-155.1 153.4 2.0 33.9 22.4 43 43 A K E -I 58 0B 117 15,-1.5 15,-3.2 -2,-0.3 2,-0.1 -0.933 30.6 -98.9-132.1 155.5 -0.5 31.9 20.3 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.466 40.4 175.1 -76.9 148.7 -0.3 28.4 18.8 45 45 A K E -I 56 0B 68 11,-2.0 11,-2.9 -2,-0.1 2,-0.5 -0.985 24.1-138.7-148.7 151.2 0.6 27.8 15.2 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.959 21.3-171.1-113.3 130.4 1.2 24.7 13.0 47 47 A I E -I 54 0B 19 7,-2.3 7,-2.2 -2,-0.5 2,-0.4 -0.958 5.6-153.3-123.8 143.1 4.0 24.8 10.6 48 48 A G E +I 53 0B 43 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.917 25.1 140.7-123.9 145.5 4.8 22.3 7.9 49 49 A G E > -I 52 0B 22 3,-2.3 3,-1.8 -2,-0.4 2,-0.4 -0.666 66.4 -31.0-149.3-157.5 7.9 21.1 6.0 50 50 A I T 3 S+ 0 0 34 1,-0.3 101,-1.1 -2,-0.2 102,-0.5 -0.577 132.1 30.8 -71.2 126.7 9.2 17.8 4.8 51 51 A G T 3 S- 0 0 33 -2,-0.4 2,-0.3 128,-0.3 -1,-0.3 0.137 121.8 -88.1 112.0 -19.4 7.9 15.2 7.2 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-2.3 100,-0.1 99,-0.3 -0.829 63.1 -32.0 120.2-157.8 4.7 17.0 8.0 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.698 40.0-166.9-107.7 157.0 3.6 19.6 10.6 54 54 A I E -I 47 0B 21 -7,-2.2 -7,-2.3 -2,-0.3 2,-0.4 -0.968 24.7-117.4-136.9 152.0 4.6 20.5 14.1 55 55 A K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.779 38.5 172.1 -93.7 133.4 2.9 22.7 16.7 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.0 -2,-0.4 2,-0.5 -0.837 34.0-111.0-133.9 168.9 4.8 25.7 17.9 57 57 A R E -IJ 44 77B 52 20,-2.9 20,-2.4 -2,-0.3 2,-0.6 -0.908 29.6-143.4-104.5 129.8 4.3 28.8 20.1 58 58 A Q E -IJ 43 76B 27 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.4 -0.846 18.6-179.2-100.4 118.8 4.2 32.1 18.2 59 59 A Y E - J 0 75B 12 16,-2.1 16,-2.7 -2,-0.6 3,-0.3 -0.951 13.1-153.6-113.8 130.7 5.8 35.2 19.9 60 60 A D E + 0 0 70 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.609 66.0 24.0-104.5 165.3 5.7 38.5 18.1 61 61 A Q E S+ 0 0 141 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.881 78.1 164.6 50.7 48.5 7.9 41.6 18.2 62 62 A I E - J 0 73B 11 11,-2.4 11,-1.9 -3,-0.3 2,-0.4 -0.795 35.2-129.8 -97.4 135.4 10.9 39.7 19.5 63 63 A L E + J 0 72B 129 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.681 33.5 172.1 -84.9 133.8 14.4 41.2 19.4 64 64 A I E -EJ 15 71B 6 7,-2.9 7,-2.4 -2,-0.4 2,-0.5 -0.992 23.3-148.9-142.7 146.6 17.1 39.1 17.8 65 65 A E E -EJ 14 70B 61 -51,-2.1 -51,-2.6 -2,-0.3 2,-0.6 -0.981 10.7-169.8-121.1 123.3 20.7 39.7 16.8 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.4 -2,-0.5 -53,-0.2 -0.949 76.3 -26.7-115.4 111.0 22.1 37.7 13.8 67 67 A C T 3 S- 0 0 51 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.878 128.2 -48.3 52.7 39.9 25.9 38.0 13.4 68 68 A G T 3 S+ 0 0 46 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.337 114.2 120.9 85.1 -7.7 25.7 41.4 15.1 69 69 A H E < - 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