==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-99 1D4K . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR J.D.TYNDALL,R.C.REID,D.P.TYSSEN,D.K.JARDINE,B.TODD, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9518.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 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 . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 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 1 3 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 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 82 0, 0.0 198,-1.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 155.4 -2.4 6.7 34.8 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.878 360.0-162.4 -96.6 126.2 1.3 6.2 34.6 3 3 A I E -A 197 0A 33 194,-2.9 194,-2.3 -2,-0.5 2,-0.1 -0.945 3.7-153.6-117.3 118.1 2.3 3.1 32.7 4 4 A T E -A 196 0A 73 -2,-0.5 3,-0.3 192,-0.2 192,-0.2 -0.414 17.6-129.3 -79.6 164.6 5.7 1.5 32.9 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.2 1,-0.2 185,-0.1 0.090 75.9 106.4-108.7 26.2 7.1 -0.6 30.1 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.840 92.8 29.5 -68.9 -32.8 8.2 -3.9 31.7 7 7 A K S S- 0 0 177 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.732 112.4 -76.4-117.7 168.0 5.1 -5.5 30.1 8 8 A R - 0 0 129 -2,-0.2 2,-2.9 1,-0.1 119,-0.1 -0.472 47.8-115.9 -66.2 133.5 3.4 -4.6 26.9 9 9 A P + 0 0 4 0, 0.0 15,-2.3 0, 0.0 2,-0.5 -0.348 54.6 163.6 -71.7 65.4 1.3 -1.5 27.4 10 10 A L E +D 23 0B 79 -2,-2.9 2,-0.3 13,-0.2 13,-0.2 -0.756 8.8 173.5 -89.1 126.0 -2.0 -3.3 26.8 11 11 A V E -D 22 0B 14 11,-2.7 11,-2.9 -2,-0.5 2,-0.5 -0.857 35.1-102.0-128.3 163.2 -5.2 -1.6 27.9 12 12 A T E -D 21 0B 64 -2,-0.3 55,-1.6 9,-0.2 2,-0.3 -0.748 39.4-175.6 -89.5 127.5 -8.9 -2.2 27.6 13 13 A I E -DE 20 66B 2 7,-3.7 7,-2.9 -2,-0.5 2,-0.5 -0.804 18.6-139.1-117.6 162.8 -10.7 -0.1 25.0 14 14 A R E +DE 19 65B 109 51,-1.7 51,-2.1 -2,-0.3 2,-0.4 -0.986 30.3 159.9-127.0 118.0 -14.4 0.1 24.1 15 15 A I E > -D 18 0B 1 3,-3.1 3,-1.8 -2,-0.5 49,-0.1 -0.990 66.9 -0.9-142.6 130.4 -15.4 0.3 20.4 16 16 A G T 3 S- 0 0 54 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.800 128.8 -59.2 63.0 30.4 -18.7 -0.4 18.7 17 17 A G T 3 S+ 0 0 54 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.287 117.7 114.8 81.8 -11.0 -20.2 -1.4 22.1 18 18 A Q E < -D 15 0B 91 -3,-1.8 -3,-3.1 1,-0.0 2,-0.4 -0.717 62.8-135.5 -97.4 144.2 -17.4 -4.1 22.3 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.798 33.5 168.0 -96.1 132.3 -14.6 -4.3 24.9 20 20 A K E -D 13 0B 40 -7,-2.9 -7,-3.7 -2,-0.4 2,-0.5 -0.928 35.3-116.1-140.5 163.3 -11.2 -5.1 23.4 21 21 A E E +D 12 0B 99 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.891 37.4 179.8-102.4 131.4 -7.5 -5.1 24.4 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.7 -2,-0.5 2,-0.5 -0.964 27.7-119.7-135.3 153.0 -5.2 -2.8 22.5 23 23 A L E -Df 10 84B 6 60,-3.2 62,-2.9 -2,-0.3 2,-1.2 -0.773 21.6-132.4 -92.4 126.0 -1.5 -1.8 22.5 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.7 -2,-0.5 62,-0.1 -0.709 35.2-172.2 -78.4 102.1 -0.7 1.8 23.3 25 25 A D > + 0 0 16 60,-2.4 3,-0.9 -2,-1.2 62,-0.2 -0.870 25.4 179.2-107.9 107.0 1.8 2.2 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.2 98,-0.1 0.661 85.2 59.3 -77.5 -15.0 3.8 5.5 20.2 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.417 88.6 87.0 -91.9 -0.8 5.6 4.2 17.0 28 28 A A < - 0 0 18 -3,-0.9 59,-2.6 57,-0.2 60,-0.2 -0.897 60.5-160.3-103.6 124.4 2.3 3.8 15.1 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.890 77.7 30.5 -66.7 -39.6 1.0 6.9 13.2 30 30 A D S S- 0 0 68 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.666 83.7-105.3-119.7 172.6 -2.5 5.5 13.1 31 31 A T - 0 0 1 43,-0.4 45,-2.7 -2,-0.2 2,-0.5 -0.865 33.2-175.3-100.2 122.4 -4.9 3.2 15.0 32 32 A V E -gH 76 84B 8 52,-1.1 52,-3.3 -2,-0.5 2,-0.3 -0.982 1.5-171.1-125.7 121.5 -5.4 -0.3 13.5 33 33 A I E -g 77 0B 1 43,-3.1 45,-2.0 -2,-0.5 3,-0.2 -0.823 32.4 -96.5-110.4 149.7 -7.9 -2.8 15.0 34 34 A E E -g 78 0B 69 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.219 65.0 -66.9 -60.7 151.8 -8.4 -6.5 14.1 35 35 A E S S+ 0 0 125 43,-0.6 2,-0.3 45,-0.1 -1,-0.2 -0.103 76.8 137.0 -45.9 126.8 -11.2 -7.3 11.6 36 36 A M - 0 0 31 -3,-0.2 2,-0.7 2,-0.0 -3,-0.1 -0.960 58.1 -86.6-163.0 167.1 -14.7 -6.5 13.0 37 37 A N + 0 0 94 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.775 44.7 179.0 -90.1 114.4 -18.0 -4.9 11.9 38 38 A L - 0 0 13 -2,-0.7 -2,-0.0 2,-0.1 39,-0.0 -0.946 30.3-110.2-115.9 138.2 -18.0 -1.1 12.4 39 39 A P S S+ 0 0 100 0, 0.0 -23,-0.0 0, 0.0 2,-0.0 -0.257 73.9 31.6 -63.8 151.2 -20.9 1.1 11.4 40 40 A G S S- 0 0 61 19,-0.1 -2,-0.1 2,-0.0 2,-0.1 -0.081 94.8 -43.4 93.7 167.8 -20.7 3.5 8.5 41 41 A K - 0 0 96 19,-0.0 19,-0.5 -2,-0.0 2,-0.3 -0.391 53.4-161.9 -71.2 146.6 -19.0 3.8 5.2 42 42 A W - 0 0 107 17,-0.1 17,-0.2 -2,-0.1 34,-0.0 -0.925 9.8-140.4-130.4 155.3 -15.3 2.9 4.9 43 43 A K E -I 58 0B 43 15,-1.9 15,-3.3 -2,-0.3 2,-0.1 -0.955 26.2-114.2-117.8 134.3 -12.6 3.6 2.4 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.468 45.7 173.3 -65.9 138.0 -10.0 1.1 1.2 45 45 A K E -I 56 0B 25 11,-2.8 11,-3.2 -2,-0.1 2,-0.4 -0.949 28.2-138.2-144.4 162.9 -6.5 2.1 2.3 46 46 A M E +I 55 0B 134 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.988 21.0 179.5-127.9 121.0 -2.9 0.8 2.4 47 47 A I E -I 54 0B 33 7,-1.9 7,-2.8 -2,-0.4 2,-0.4 -0.886 12.0-149.4-118.5 152.8 -0.6 1.2 5.4 48 48 A G E +I 53 0B 47 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.947 24.0 149.7-126.7 145.6 3.0 0.0 5.8 49 49 A G E > -I 52 0B 36 3,-2.3 2,-0.7 -2,-0.4 3,-0.5 -0.476 60.6 -36.4-140.8-148.8 5.0 -1.0 8.8 50 50 A I T 3 S+ 0 0 29 1,-0.2 102,-0.6 -2,-0.2 99,-0.4 -0.788 128.3 25.2 -88.8 116.9 7.9 -3.4 9.4 51 51 A G T 3 S- 0 0 32 -2,-0.7 2,-0.3 100,-0.2 102,-0.3 0.050 124.0 -62.7 120.6 -24.8 7.5 -6.5 7.2 52 52 A G E < -I 49 0B 25 -3,-0.5 -3,-2.3 100,-0.2 99,-0.5 -0.940 63.6 -47.4 148.4-169.5 5.5 -4.9 4.5 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.801 43.1-168.1-103.5 145.5 2.3 -3.2 3.4 54 54 A I E -I 47 0B 22 -7,-2.8 -7,-1.9 -2,-0.3 2,-0.5 -0.924 22.5-117.4-132.2 157.1 -1.3 -4.3 4.2 55 55 A K E +I 46 0B 70 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.829 37.6 178.2 -96.2 129.8 -4.8 -3.4 3.0 56 56 A V E -I 45 0B 6 -11,-3.2 -11,-2.8 -2,-0.5 2,-0.6 -0.853 31.7-119.7-129.4 163.4 -7.1 -1.9 5.6 57 57 A R E -IJ 44 77B 105 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.927 31.5-142.9-103.6 118.7 -10.7 -0.5 5.7 58 58 A Q E -IJ 43 76B 59 -15,-3.3 -15,-1.9 -2,-0.6 2,-0.4 -0.772 18.0-175.7 -92.0 120.5 -10.7 3.2 6.9 59 59 A Y E - J 0 75B 5 16,-2.5 16,-2.5 -2,-0.6 3,-0.3 -0.913 13.4-147.5-111.3 135.9 -13.5 4.4 9.2 60 60 A D E + 0 0 94 -19,-0.5 14,-0.2 -2,-0.4 13,-0.1 -0.720 68.0 9.3-106.0 155.8 -13.7 8.1 10.1 61 61 A Q E S+ 0 0 162 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.859 76.8 168.1 46.1 49.0 -14.9 9.8 13.3 62 62 A I E - J 0 73B 19 11,-2.8 11,-2.1 -3,-0.3 2,-0.3 -0.807 34.2-128.8 -93.4 124.3 -15.2 6.6 15.3 63 63 A P E + J 0 72B 70 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.596 31.9 179.4 -73.9 128.0 -15.7 7.1 19.0 64 64 A V E - J 0 71B 4 7,-3.4 7,-1.8 -2,-0.3 2,-0.7 -0.999 19.9-149.6-133.8 130.7 -13.2 5.0 21.1 65 65 A E E -EJ 14 70B 70 -51,-2.1 -51,-1.7 -2,-0.4 2,-0.7 -0.900 13.3-168.0-103.8 114.9 -12.9 4.9 24.9 66 66 A I E > S-EJ 13 69B 0 3,-3.5 3,-2.2 -2,-0.7 -53,-0.2 -0.902 71.5 -31.7-107.3 108.9 -9.4 4.3 26.0 67 67 A X T 3 S- 0 0 56 -55,-1.6 -1,-0.2 -2,-0.7 -54,-0.1 0.882 128.5 -43.0 50.5 43.3 -9.1 3.4 29.7 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.399 117.8 116.0 86.8 -4.2 -12.0 5.6 30.5 69 69 A H E < - J 0 66B 70 -3,-2.2 -3,-3.5 2,-0.0 2,-0.3 -0.866 59.3-134.5-104.0 131.4 -10.9 8.4 28.2 70 70 A K E + J 0 65B 112 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.618 27.4 167.6 -89.1 139.5 -12.9 9.4 25.2 71 71 A A E - 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