==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ACID PROTEASE) 08-JUL-94 2SAM . COMPND 2 MOLECULE: SIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SIMIAN IMMUNODEFICIENCY VIRUS; . AUTHOR R.B.ROSE,J.R.ROSE,R.SALTO,C.S.CRAIK,R.M.STROUD . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6693.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 30.3 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 . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 0 0 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 1 0 0 0 1 1 1 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 0 0 0 0 1 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 0 183 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.4 2.9 6.9 -3.8 2 2 A Q - 0 0 140 93,-0.0 2,-0.4 2,-0.0 93,-0.0 -0.970 360.0-116.3-160.6 166.2 -0.1 6.0 -1.5 3 3 A F - 0 0 77 -2,-0.3 2,-0.4 6,-0.0 5,-0.0 -0.856 22.8-147.7-105.3 141.6 -3.2 7.4 0.1 4 4 A H > - 0 0 118 -2,-0.4 3,-0.9 4,-0.1 2,-0.1 -0.951 23.7-127.1-106.6 138.2 -3.1 7.4 3.9 5 5 A L T 3 S+ 0 0 125 -2,-0.4 -2,-0.0 1,-0.2 -1,-0.0 0.221 81.7 105.2 -89.7 28.1 -6.7 6.8 4.9 6 6 A W T 3 S+ 0 0 240 -2,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.783 90.7 36.5 -69.9 -28.8 -7.3 9.8 7.3 7 7 A K S < S- 0 0 72 -3,-0.9 -3,-0.0 3,-0.0 0, 0.0 -0.889 109.9 -86.8-120.2 151.8 -9.3 11.4 4.4 8 8 A R - 0 0 178 -2,-0.3 2,-1.1 1,-0.1 -4,-0.1 -0.413 48.2-115.5 -48.1 130.5 -11.6 9.5 1.9 9 9 A P + 0 0 22 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.673 53.8 163.9 -81.7 94.9 -9.3 8.3 -1.1 10 10 A V E +A 23 0A 60 -2,-1.1 2,-0.3 13,-0.2 13,-0.2 -0.908 12.4 170.7-116.2 135.3 -10.8 10.4 -3.9 11 11 A V E -A 22 0A 23 11,-2.3 11,-3.4 -2,-0.4 2,-0.5 -0.867 34.9-110.8-130.6 170.3 -9.4 11.2 -7.3 12 12 A T E -A 21 0A 74 -2,-0.3 55,-0.4 9,-0.3 2,-0.3 -0.940 36.1-173.3 -98.6 131.9 -10.6 12.8 -10.5 13 13 A A E -A 20 0A 0 7,-3.1 7,-2.4 -2,-0.5 2,-0.6 -0.889 20.1-138.5-123.3 150.0 -10.9 10.4 -13.4 14 14 A H E -AB 19 65A 61 51,-2.7 51,-2.4 -2,-0.3 2,-0.6 -0.969 19.3-172.4-109.5 119.1 -11.7 11.1 -17.1 15 15 A I E > S-AB 18 64A 0 3,-2.8 3,-2.5 -2,-0.6 49,-0.2 -0.977 78.7 -19.3-117.2 114.5 -14.2 8.6 -18.5 16 16 A E T 3 S- 0 0 91 47,-2.8 -1,-0.2 -2,-0.6 48,-0.1 0.942 129.7 -54.3 51.8 45.6 -14.6 9.0 -22.2 17 17 A G T 3 S+ 0 0 63 46,-0.2 -1,-0.3 1,-0.2 47,-0.1 0.177 113.1 121.9 73.6 -17.1 -13.2 12.5 -21.7 18 18 A Q E < -A 15 0A 63 -3,-2.5 -3,-2.8 19,-0.1 2,-0.3 -0.587 61.4-130.4 -74.9 126.5 -15.8 13.4 -19.0 19 19 A P E +A 14 0A 92 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.681 32.8 173.3 -75.0 133.5 -14.2 14.5 -15.5 20 20 A V E -A 13 0A 13 -7,-2.4 -7,-3.1 -2,-0.3 2,-0.6 -0.987 32.7-128.2-143.3 141.3 -15.7 12.7 -12.5 21 21 A E E -A 12 0A 120 -2,-0.3 2,-0.4 -9,-0.2 62,-0.3 -0.870 38.1-171.0 -88.8 117.1 -14.6 12.7 -8.8 22 22 A V E -A 11 0A 1 -11,-3.4 -11,-2.3 -2,-0.6 2,-0.5 -0.948 24.1-136.1-120.8 148.1 -14.3 9.0 -7.7 23 23 A L E -Ac 10 84A 26 60,-3.1 62,-2.4 -2,-0.4 2,-0.8 -0.828 21.9-136.4 -95.2 123.4 -13.8 7.1 -4.4 24 24 A L E - c 0 85A 14 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.696 29.7-173.4 -79.4 113.6 -11.3 4.3 -4.6 25 25 A D > - 0 0 52 60,-1.9 3,-1.9 -2,-0.8 62,-0.2 -0.803 27.2-169.9-121.4 99.1 -13.0 1.5 -2.8 26 26 A T T 3 S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.635 90.2 62.1 -62.0 -5.0 -11.3 -1.9 -1.9 27 27 A G T 3 S+ 0 0 68 59,-0.0 2,-0.4 60,-0.0 -1,-0.3 0.212 86.8 83.2-104.7 12.4 -14.7 -3.2 -0.8 28 28 A A < - 0 0 16 -3,-1.9 59,-2.9 57,-0.2 60,-0.1 -0.950 54.7-166.5-112.5 136.1 -16.4 -2.9 -4.2 29 29 A D S S+ 0 0 102 -2,-0.4 59,-1.2 57,-0.2 2,-0.2 0.861 79.8 40.9 -81.2 -32.4 -16.0 -5.6 -6.8 30 30 A D S S- 0 0 61 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.514 78.2-125.9-110.7 165.8 -17.4 -3.2 -9.4 31 31 A S - 0 0 1 43,-0.2 45,-1.2 54,-0.2 2,-0.4 -0.914 26.4-177.4-113.1 139.2 -17.1 0.5 -10.4 32 32 A I E +dE 76 84A 9 52,-1.7 52,-2.5 -2,-0.4 2,-0.3 -0.979 3.3 176.3-147.8 129.9 -20.3 2.6 -10.7 33 33 A V E -d 77 0A 0 43,-2.1 45,-1.7 -2,-0.4 2,-0.3 -0.735 10.6-157.1-121.2 160.0 -20.5 6.1 -11.7 34 34 A T + 0 0 59 -2,-0.3 3,-0.1 43,-0.2 45,-0.1 -0.920 69.5 38.5-137.0 168.8 -23.5 8.4 -12.2 35 35 A G S S+ 0 0 76 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.595 87.3 108.2 67.9 12.4 -24.0 11.6 -14.2 36 36 A I - 0 0 24 -18,-0.0 2,-0.5 -3,-0.0 -1,-0.2 -0.841 62.3-141.9-109.3 147.5 -21.8 10.3 -17.1 37 37 A E + 0 0 77 -2,-0.3 -19,-0.1 1,-0.1 -3,-0.0 -0.975 26.7 168.2-109.2 127.0 -23.5 9.4 -20.5 38 38 A L - 0 0 36 -2,-0.5 3,-0.2 1,-0.4 -1,-0.1 0.474 43.3 -80.8-123.7 6.5 -21.9 6.3 -22.1 39 39 A G - 0 0 40 1,-0.1 -1,-0.4 20,-0.0 3,-0.0 -0.666 36.1 -92.1 129.2 169.7 -23.8 4.8 -25.0 40 40 A P S S+ 0 0 105 0, 0.0 2,-1.2 0, 0.0 -1,-0.1 0.171 97.1 99.0 -98.3 10.5 -26.8 2.5 -25.6 41 41 A H + 0 0 170 -3,-0.2 19,-0.4 16,-0.0 2,-0.3 -0.595 58.5 119.3 -98.1 73.3 -24.4 -0.4 -25.8 42 42 A Y - 0 0 99 -2,-1.2 17,-0.2 17,-0.1 34,-0.0 -0.939 57.5-134.9-129.3 163.3 -24.9 -1.7 -22.3 43 43 A T E -F 58 0A 64 15,-2.2 15,-3.2 -2,-0.3 2,-0.1 -0.917 34.4-116.0-111.9 133.5 -26.1 -4.8 -20.5 44 44 A P E +F 57 0A 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.463 41.5 169.0 -66.2 139.1 -28.6 -4.3 -17.5 45 45 A K E -F 56 0A 87 11,-2.5 11,-3.2 -2,-0.1 2,-0.4 -0.903 26.5-145.1-138.0 171.7 -27.2 -5.4 -14.0 46 46 A I E -F 55 0A 112 9,-0.3 2,-0.4 -2,-0.3 9,-0.3 -0.993 18.6-167.6-133.0 126.4 -28.4 -4.9 -10.4 47 47 A V E -F 54 0A 28 7,-2.7 7,-2.8 -2,-0.4 2,-0.3 -0.989 9.9-141.1-120.4 142.4 -25.7 -4.5 -7.7 48 48 A G E +F 53 0A 64 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.697 26.6 157.2 -96.9 150.8 -26.3 -4.7 -4.1 49 49 A G E > -F 52 0A 59 3,-2.9 3,-1.1 -2,-0.3 -21,-0.0 -0.674 59.1 -51.6-145.7-162.5 -24.7 -2.6 -1.3 50 50 A I T 3 S+ 0 0 183 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 0.917 130.1 36.8 -51.1 -60.7 -25.7 -1.7 2.3 51 51 A G T 3 S- 0 0 86 1,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.471 127.0 -78.1 -79.2 4.1 -29.2 -0.4 2.0 52 52 A G E < -F 49 0A 41 -3,-1.1 -3,-2.9 2,-0.0 2,-0.3 -0.967 66.5 -44.9 134.1-155.9 -30.3 -2.9 -0.8 53 53 A F E -F 48 0A 152 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.770 38.2-154.4-119.0 162.7 -29.7 -3.1 -4.5 54 54 A I E -F 47 0A 53 -7,-2.8 -7,-2.7 -2,-0.3 2,-0.3 -0.959 23.3-113.1-134.7 152.9 -29.7 -0.8 -7.5 55 55 A N E -F 46 0A 119 -2,-0.3 24,-0.4 -9,-0.3 -9,-0.3 -0.643 41.1-176.5 -76.3 131.8 -30.2 -1.2 -11.3 56 56 A T E -F 45 0A 7 -11,-3.2 -11,-2.5 -2,-0.3 2,-0.6 -0.868 28.7-130.5-130.4 169.2 -27.1 -0.5 -13.4 57 57 A K E -FG 44 77A 86 20,-2.3 20,-1.3 -2,-0.3 2,-0.5 -0.968 24.7-149.1-113.1 110.7 -26.0 -0.3 -17.0 58 58 A E E -FG 43 76A 26 -15,-3.2 -15,-2.2 -2,-0.6 2,-0.4 -0.745 15.4-175.1 -87.2 127.6 -22.8 -2.3 -17.6 59 59 A Y E - G 0 75A 12 16,-2.7 16,-1.7 -2,-0.5 3,-0.3 -0.955 14.4-143.1-118.7 130.5 -20.6 -0.8 -20.3 60 60 A K E + 0 0 135 -19,-0.4 14,-0.2 -2,-0.4 13,-0.0 -0.628 69.4 8.2-103.6 163.8 -17.5 -2.7 -21.4 61 61 A N E S+ 0 0 131 -2,-0.2 -1,-0.2 1,-0.1 13,-0.2 0.781 77.9 172.9 40.1 49.1 -14.1 -1.5 -22.4 62 62 A V E - G 0 73A 9 11,-2.5 11,-1.6 -3,-0.3 2,-0.5 -0.432 35.2-111.1 -76.8 155.9 -14.7 2.2 -21.5 63 63 A E E - G 0 72A 115 9,-0.2 -47,-2.8 -2,-0.1 2,-0.4 -0.823 39.1-180.0-100.8 128.7 -11.7 4.6 -21.7 64 64 A I E -BG 15 71A 1 7,-2.7 7,-2.5 -2,-0.5 2,-0.5 -0.980 17.5-166.9-137.1 129.7 -10.4 5.9 -18.4 65 65 A E E +BG 14 70A 105 -51,-2.4 -51,-2.7 -2,-0.4 2,-0.3 -0.979 30.0 142.8-117.5 125.3 -7.6 8.3 -17.6 66 66 A V E > + G 0 69A 3 3,-2.6 3,-1.2 -2,-0.5 -53,-0.1 -0.970 62.3 7.8-162.7 139.8 -6.7 8.4 -13.8 67 67 A L T 3 S- 0 0 82 -55,-0.4 3,-0.1 -2,-0.3 -54,-0.1 0.806 131.1 -54.6 49.6 40.5 -3.4 8.7 -11.9 68 68 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.855 117.5 102.8 65.3 33.6 -1.4 9.4 -15.1 69 69 A K E < - G 0 66A 90 -3,-1.2 -3,-2.6 2,-0.0 2,-0.5 -0.987 59.3-145.9-146.8 153.3 -2.6 6.2 -16.9 70 70 A R E + G 0 65A 73 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.993 31.5 163.6-120.3 118.2 -5.1 5.4 -19.6 71 71 A I E - G 0 64A 29 -7,-2.5 -7,-2.7 -2,-0.5 2,-0.4 -0.793 30.4-135.3-128.3 167.8 -6.7 2.0 -19.0 72 72 A K E + G 0 63A 60 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.968 39.5 140.7-123.8 140.3 -9.8 0.5 -20.4 73 73 A G E - G 0 62A 14 -11,-1.6 -11,-2.5 -2,-0.4 2,-0.4 -0.971 53.2 -70.7-164.5-179.7 -12.3 -1.4 -18.2 74 74 A T E + 0 0 42 -2,-0.3 2,-0.3 -13,-0.2 -43,-0.2 -0.739 45.5 179.7 -82.9 135.2 -15.9 -2.1 -17.3 75 75 A I E - G 0 59A 0 -16,-1.7 -16,-2.7 -2,-0.4 2,-0.3 -0.950 11.6-156.3-127.9 147.0 -17.9 0.8 -15.7 76 76 A M E -dG 32 58A 7 -45,-1.2 -43,-2.1 -2,-0.3 2,-0.4 -0.865 5.5-152.9-116.4 153.7 -21.5 0.7 -14.7 77 77 A T E +dG 33 57A 17 -20,-1.3 -20,-2.3 -2,-0.3 2,-0.3 -0.963 35.1 123.8-122.2 150.3 -23.7 3.7 -14.4 78 78 A G S S- 0 0 16 -45,-1.7 2,-2.5 -2,-0.4 -22,-0.1 -0.925 71.2 -57.7 172.8 174.7 -26.6 3.9 -12.1 79 79 A D + 0 0 135 -24,-0.4 -45,-0.1 -2,-0.3 -23,-0.0 -0.353 67.2 154.7 -77.4 63.9 -28.1 5.9 -9.2 80 80 A T - 0 0 19 -2,-2.5 3,-0.1 -47,-0.2 -2,-0.1 -0.645 44.3-142.2 -86.3 146.0 -25.2 5.6 -6.8 81 81 A P S S+ 0 0 131 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.656 91.3 33.3 -75.8 -24.1 -25.0 8.4 -4.2 82 82 A I S S- 0 0 62 -49,-0.0 2,-0.5 -50,-0.0 -50,-0.1 -0.999 82.9-126.0-136.2 141.6 -21.2 8.1 -4.6 83 83 A N - 0 0 27 -2,-0.4 -60,-3.1 -62,-0.3 2,-0.4 -0.674 35.6-174.9 -81.3 124.5 -19.0 7.3 -7.6 84 84 A I E -cE 23 32A 18 -52,-2.5 -52,-1.7 -2,-0.5 2,-0.7 -0.947 29.1-146.4-124.6 148.6 -16.7 4.4 -6.8 85 85 A F E -c 24 0A 0 -62,-2.4 -60,-1.9 -2,-0.4 -54,-0.2 -0.946 32.8-159.1 -99.5 108.5 -13.8 2.6 -8.6 86 86 A G > - 0 0 0 -2,-0.7 4,-2.4 -62,-0.2 3,-0.5 0.011 38.6 -79.7 -74.4-172.3 -14.1 -1.0 -7.4 87 87 A R H > S+ 0 0 119 -59,-2.9 4,-1.7 -62,-0.2 5,-0.2 0.706 122.4 72.9 -66.5 -22.1 -11.4 -3.7 -7.4 88 88 A N H > S+ 0 0 50 -59,-1.2 4,-0.7 1,-0.2 -1,-0.2 0.968 112.4 28.1 -61.4 -47.7 -12.0 -4.3 -11.2 89 89 A L H >> S+ 0 0 2 -3,-0.5 4,-1.8 2,-0.2 3,-0.5 0.897 112.5 62.9 -80.3 -40.1 -10.3 -1.0 -11.8 90 90 A L H 3<>S+ 0 0 11 -4,-2.4 5,-2.4 1,-0.3 -1,-0.2 0.833 105.3 51.1 -54.7 -31.4 -7.9 -0.7 -8.8 91 91 A T H ><5S+ 0 0 96 -4,-1.7 3,-1.2 1,-0.2 -1,-0.3 0.863 103.7 56.1 -71.7 -36.2 -6.2 -3.8 -10.1 92 92 A A H <<5S+ 0 0 49 -4,-0.7 -2,-0.2 -3,-0.5 -1,-0.2 0.846 110.0 48.9 -61.8 -31.6 -5.8 -2.3 -13.5 93 93 A L T 3<5S- 0 0 11 -4,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.400 114.3-116.1 -91.0 3.1 -4.0 0.5 -11.7 94 94 A G T < 5 + 0 0 66 -3,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.866 56.0 163.4 70.1 33.2 -1.6 -1.7 -9.6 95 95 A M < - 0 0 67 -5,-2.4 2,-0.3 -8,-0.1 -1,-0.2 -0.712 14.2-177.9 -90.8 135.2 -3.1 -0.7 -6.3 96 96 A S - 0 0 95 -2,-0.4 2,-0.6 2,-0.0 -70,-0.0 -0.881 30.1-123.9-124.5 156.4 -2.4 -2.7 -3.1 97 97 A L - 0 0 120 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.927 41.1-167.0 -94.3 120.5 -3.6 -2.3 0.4 98 98 A N 0 0 130 -2,-0.6 -2,-0.0 0, 0.0 0, 0.0 -0.904 360.0 360.0-121.2 145.9 -0.4 -2.1 2.5 99 99 A F 0 0 264 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.812 360.0 360.0-151.6 360.0 0.4 -2.3 6.2