==== 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 PROTEINASE) 13-APR-94 1SIP . COMPND 2 MOLECULE: UNLIGANDED SIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SIMIAN IMMUNODEFICIENCY VIRUS; . AUTHOR A.F.WILDERSPIN . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6802.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 64 64.6 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 . 29 29.3 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 . 18 18.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.1 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 2 1 0 0 1 0 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 . 1 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 0 188 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-170.9 23.1 -34.1 20.0 2 2 A Q - 0 0 178 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.998 360.0-146.1-157.9 159.6 22.7 -31.5 22.6 3 3 A F - 0 0 80 -2,-0.4 2,-0.3 6,-0.0 5,-0.0 -0.977 19.8-161.6-113.3 113.8 23.4 -28.1 24.1 4 4 A S > - 0 0 57 -2,-0.4 3,-0.6 4,-0.1 2,-0.3 -0.811 29.2-120.5 -97.8 150.7 23.2 -28.1 27.9 5 5 A L T 3 S+ 0 0 121 -2,-0.3 3,-0.0 1,-0.2 -1,-0.0 -0.078 86.1 101.8 -92.3 38.1 22.8 -24.4 29.0 6 6 A W T 3 S+ 0 0 237 -2,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.685 91.2 35.8 -86.4 -23.2 25.9 -24.0 31.2 7 7 A R S < S- 0 0 203 -3,-0.6 -1,-0.0 3,-0.0 -4,-0.0 -0.896 109.3 -85.4-124.3 157.1 27.5 -22.2 28.3 8 8 A R - 0 0 180 -2,-0.3 2,-1.6 1,-0.1 -4,-0.1 -0.594 44.6-119.6 -60.3 129.0 25.8 -19.8 25.8 9 9 A P + 0 0 26 0, 0.0 15,-3.1 0, 0.0 2,-0.3 -0.650 55.9 164.9 -76.8 80.2 24.4 -22.2 22.9 10 10 A V E +A 23 0A 58 -2,-1.6 2,-0.3 13,-0.2 13,-0.2 -0.706 11.6 168.3-106.1 145.0 26.5 -20.5 20.3 11 11 A V E -A 22 0A 19 11,-2.8 11,-3.5 -2,-0.3 2,-0.5 -0.971 33.8-108.2-149.2 168.7 27.3 -21.7 16.8 12 12 A T E +A 21 0A 72 -2,-0.3 55,-0.4 9,-0.2 2,-0.3 -0.882 33.9 177.3-103.8 122.1 28.7 -20.8 13.4 13 13 A A E -A 20 0A 0 7,-3.8 7,-4.0 -2,-0.5 2,-0.5 -0.919 23.9-140.9-123.6 151.6 26.4 -20.3 10.3 14 14 A H E -AB 19 65A 60 51,-1.4 51,-2.0 -2,-0.3 2,-0.7 -0.952 15.2-165.8-107.0 112.3 27.2 -19.3 6.7 15 15 A I E > S-AB 18 64A 0 3,-2.6 3,-1.4 -2,-0.5 49,-0.2 -0.959 83.3 -17.7 -99.8 112.3 24.5 -17.0 5.4 16 16 A E T 3 S- 0 0 94 47,-2.8 -1,-0.3 -2,-0.7 48,-0.1 0.914 130.5 -54.8 59.1 48.2 25.1 -16.9 1.7 17 17 A G T 3 S+ 0 0 64 -3,-0.3 -1,-0.3 46,-0.2 47,-0.1 0.343 114.1 113.6 63.3 -0.8 28.6 -18.3 2.3 18 18 A Q E < -A 15 0A 60 -3,-1.4 -3,-2.6 2,-0.0 2,-0.5 -0.840 66.5-128.5 -95.9 143.2 29.7 -15.6 4.7 19 19 A P E +A 14 0A 86 0, 0.0 2,-0.3 0, 0.0 -5,-0.3 -0.773 30.5 174.9 -97.9 136.4 30.2 -17.2 8.2 20 20 A V E -A 13 0A 18 -7,-4.0 -7,-3.8 -2,-0.5 2,-0.5 -0.972 30.6-124.8-134.0 147.5 28.6 -15.7 11.3 21 21 A E E -A 12 0A 117 -2,-0.3 62,-0.4 -9,-0.3 2,-0.3 -0.881 36.6-177.1 -91.4 117.7 28.5 -16.7 15.1 22 22 A V E -A 11 0A 2 -11,-3.5 -11,-2.8 -2,-0.5 2,-0.5 -0.933 26.1-132.6-121.7 146.9 24.9 -16.9 16.2 23 23 A L E -Ac 10 84A 25 60,-3.2 62,-2.2 -2,-0.3 2,-0.7 -0.833 25.0-129.9 -97.3 124.0 23.2 -17.7 19.6 24 24 A L E - c 0 85A 17 -15,-3.1 2,-0.7 -2,-0.5 62,-0.1 -0.419 36.8-172.9 -73.0 119.7 20.5 -20.2 19.3 25 25 A D > - 0 0 42 60,-2.2 3,-2.2 -2,-0.7 62,-0.2 -0.630 28.3-171.4-133.6 101.8 17.7 -18.4 21.1 26 26 A T T 3 S+ 0 0 81 -2,-0.7 -1,-0.2 1,-0.3 61,-0.1 0.693 84.9 67.0 -58.9 -23.5 14.3 -19.8 22.0 27 27 A G T 3 S+ 0 0 68 59,-0.1 2,-0.4 60,-0.0 -1,-0.3 0.320 85.7 83.6 -87.0 3.5 13.0 -16.5 23.2 28 28 A A < - 0 0 16 -3,-2.2 59,-3.4 57,-0.2 60,-0.1 -0.864 56.2-161.6-111.3 143.7 13.1 -14.9 19.7 29 29 A D S S+ 0 0 101 -2,-0.4 59,-1.1 57,-0.2 2,-0.2 0.948 84.0 28.5 -76.8 -47.5 10.3 -15.3 17.1 30 30 A D S S- 0 0 46 57,-0.2 2,-0.5 56,-0.2 57,-0.1 -0.504 79.4-115.6-108.5 179.5 12.8 -14.1 14.5 31 31 A S - 0 0 0 43,-0.3 45,-2.7 54,-0.2 2,-0.4 -0.952 26.9-174.3-120.1 120.3 16.5 -14.2 13.7 32 32 A I E +dE 76 84A 8 52,-0.6 52,-3.5 -2,-0.5 2,-0.3 -0.985 5.6 173.8-124.4 130.3 18.5 -11.0 13.5 33 33 A V E -d 77 0A 0 43,-1.9 45,-2.0 -2,-0.4 2,-0.3 -0.856 11.6-163.0-126.4 161.6 22.1 -10.7 12.5 34 34 A T + 0 0 58 -2,-0.3 3,-0.1 43,-0.2 45,-0.1 -0.927 66.2 53.5-135.5 167.4 24.4 -7.8 11.8 35 35 A G S S+ 0 0 80 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.372 87.4 92.1 91.9 -13.7 27.7 -7.8 9.9 36 36 A I - 0 0 14 -3,-0.1 2,-0.6 -18,-0.0 -1,-0.2 -0.934 68.1-134.6-121.1 149.3 26.5 -9.4 6.7 37 37 A E + 0 0 157 -2,-0.3 -3,-0.0 1,-0.1 40,-0.0 -0.890 23.3 173.0 -97.9 114.8 25.2 -7.7 3.5 38 38 A L - 0 0 35 -2,-0.6 3,-0.3 1,-0.2 -1,-0.1 0.637 41.8-129.5 -98.1 -7.7 22.1 -9.4 2.2 39 39 A G - 0 0 21 1,-0.2 -1,-0.2 20,-0.0 0, 0.0 -0.369 36.1 -39.6 99.6-173.3 21.4 -6.8 -0.6 40 40 A P S S+ 0 0 104 0, 0.0 2,-1.5 0, 0.0 -1,-0.2 0.525 99.5 90.4 -61.5 -27.9 18.7 -4.6 -2.0 41 41 A H + 0 0 167 -3,-0.3 2,-0.4 19,-0.1 19,-0.4 -0.550 60.8 120.2 -90.3 73.1 15.7 -6.9 -1.8 42 42 A Y - 0 0 102 -2,-1.5 17,-0.2 17,-0.1 15,-0.0 -0.960 54.5-141.7-142.1 156.8 14.1 -6.3 1.4 43 43 A T E -F 58 0A 82 15,-2.0 15,-3.7 -2,-0.4 -2,-0.0 -0.882 40.7-123.6-102.3 129.6 11.0 -5.3 3.3 44 44 A P E -F 57 0A 82 0, 0.0 13,-0.3 0, 0.0 2,-0.2 -0.418 31.4-177.0 -74.8 163.6 11.9 -3.2 6.4 45 45 A K - 0 0 82 11,-3.7 11,-0.4 -2,-0.0 2,-0.2 -0.577 28.4-136.6-140.5-172.4 10.9 -3.9 10.0 46 46 A I - 0 0 80 9,-0.3 2,-0.3 -2,-0.2 9,-0.3 -0.805 25.7-163.9-154.6 110.7 10.9 -2.9 13.6 47 47 A V E -H 54 0B 23 7,-3.3 7,-3.0 -2,-0.2 2,-0.6 -0.806 12.3-134.1-107.4 148.4 11.7 -5.6 16.1 48 48 A G E +H 53 0B 65 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.828 32.1 158.8-104.8 129.1 11.0 -5.4 19.9 49 49 A G E > -H 52 0B 60 3,-3.8 2,-1.2 -2,-0.6 3,-1.1 -0.660 54.0 -64.1-126.4-163.8 13.6 -6.4 22.4 50 50 A I T 3 S+ 0 0 176 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 -0.640 125.8 20.3 -90.3 91.9 14.2 -5.7 26.1 51 51 A G T 3 S- 0 0 91 -2,-1.2 2,-0.3 1,-0.1 -1,-0.2 0.264 130.9 -43.1 129.5 -2.1 14.9 -1.9 26.4 52 52 A G E < -H 49 0B 43 -3,-1.1 -3,-3.8 2,-0.0 2,-0.3 -0.970 67.4 -66.0 151.1-163.3 13.3 -0.9 23.0 53 53 A F E -H 48 0B 137 -2,-0.3 2,-0.4 -5,-0.3 -5,-0.3 -0.804 34.1-150.1-123.8 154.4 12.8 -1.7 19.4 54 54 A I E -H 47 0B 47 -7,-3.0 -7,-3.3 -2,-0.3 2,-0.5 -0.980 18.7-115.2-130.0 163.9 15.1 -1.7 16.5 55 55 A N + 0 0 112 -2,-0.4 24,-0.7 -9,-0.3 2,-0.3 -0.711 41.7 176.6 -87.4 119.0 14.9 -1.1 12.7 56 56 A T E - G 0 78A 2 -2,-0.5 -11,-3.7 -11,-0.4 2,-0.5 -0.906 31.2-127.5-131.7 163.2 15.6 -4.1 10.5 57 57 A K E -FG 44 77A 77 20,-2.0 20,-2.2 -2,-0.3 2,-0.5 -0.951 26.7-142.5-108.8 113.0 15.7 -5.3 6.9 58 58 A E E -FG 43 76A 27 -15,-3.7 -15,-2.0 -2,-0.5 2,-0.4 -0.795 18.7-175.6 -92.6 121.7 13.7 -8.4 6.2 59 59 A Y E - G 0 75A 13 16,-2.1 16,-2.2 -2,-0.5 3,-0.3 -0.955 8.6-153.8-115.7 128.2 15.1 -11.0 3.7 60 60 A K E + 0 0 143 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.745 67.4 12.2-111.5 157.5 13.3 -14.1 2.5 61 61 A N E S+ 0 0 119 -2,-0.3 2,-0.2 1,-0.2 13,-0.2 0.566 81.5 170.0 42.3 52.0 14.5 -17.5 1.2 62 62 A V E - G 0 73A 10 11,-2.2 11,-1.7 -3,-0.3 2,-0.6 -0.541 38.1-106.5 -83.6 135.3 18.1 -16.8 2.3 63 63 A E E - G 0 72A 38 -2,-0.2 -47,-2.8 9,-0.2 2,-0.5 -0.616 40.4-177.9 -84.5 120.3 20.7 -19.5 2.2 64 64 A I E -BG 15 71A 0 7,-2.9 7,-2.8 -2,-0.6 2,-0.5 -0.944 13.8-173.6-122.7 129.6 21.7 -20.8 5.5 65 65 A E E +BG 14 70A 61 -51,-2.0 -51,-1.4 -2,-0.5 2,-0.3 -0.924 26.1 138.8-119.1 124.8 24.3 -23.4 6.4 66 66 A V + 0 0 3 3,-2.9 3,-0.3 -2,-0.5 -53,-0.1 -0.765 63.2 7.9-167.3 129.1 24.5 -24.4 9.9 67 67 A L S S- 0 0 98 -55,-0.4 3,-0.1 -2,-0.3 -54,-0.1 0.666 128.8 -57.4 68.0 29.0 25.0 -27.8 11.8 68 68 A G S S+ 0 0 81 1,-0.3 2,-0.4 0, 0.0 -1,-0.2 0.758 114.1 118.2 74.2 29.9 25.7 -29.6 8.5 69 69 A K - 0 0 105 -3,-0.3 -3,-2.9 2,-0.0 2,-0.5 -0.958 58.3-144.9-128.3 141.9 22.4 -28.6 7.1 70 70 A R E + G 0 65A 158 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.917 30.9 169.3-111.4 119.1 21.3 -26.5 4.3 71 71 A I E - G 0 64A 18 -7,-2.8 -7,-2.9 -2,-0.5 2,-0.4 -0.880 27.1-147.4-130.7 153.6 18.2 -24.4 5.0 72 72 A R E + G 0 63A 134 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.977 41.7 130.0-116.2 134.5 16.3 -21.6 3.2 73 73 A G E - G 0 62A 12 -11,-1.7 -11,-2.2 -2,-0.4 2,-0.3 -0.936 55.1 -71.6-174.3 177.8 14.6 -19.1 5.5 74 74 A T E + 0 0 45 -2,-0.3 2,-0.3 -13,-0.2 -43,-0.3 -0.601 41.5 177.8 -85.4 132.9 13.9 -15.5 6.5 75 75 A I E - G 0 59A 0 -16,-2.2 -16,-2.1 -2,-0.3 2,-0.3 -0.990 16.5-146.3-130.8 146.4 16.6 -13.4 8.3 76 76 A M E -dG 32 58A 3 -45,-2.7 -43,-1.9 -2,-0.3 2,-0.4 -0.707 10.5-151.4-106.7 150.7 16.5 -9.8 9.4 77 77 A T E +dG 33 57A 16 -20,-2.2 -20,-2.0 -2,-0.3 2,-0.3 -0.969 39.4 89.5-118.5 143.8 19.5 -7.6 9.4 78 78 A G E S- G 0 56A 17 -45,-2.0 2,-3.1 -2,-0.4 -22,-0.2 -0.995 76.2 -18.9 170.3-165.6 20.1 -4.6 11.7 79 79 A D + 0 0 126 -24,-0.7 -45,-0.1 -2,-0.3 3,-0.1 -0.020 68.3 153.4 -56.9 37.8 21.4 -3.1 15.0 80 80 A T - 0 0 17 -2,-3.1 -2,-0.1 -47,-0.2 3,-0.0 -0.788 38.6-156.7 -90.6 127.6 21.7 -6.3 17.0 81 81 A P S S+ 0 0 127 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.679 90.4 25.4 -61.9 -32.9 24.4 -6.4 19.9 82 82 A I S S- 0 0 65 -3,-0.1 2,-0.5 -59,-0.0 -50,-0.1 -0.992 88.3-118.5-135.7 142.2 24.3 -10.2 19.5 83 83 A N - 0 0 26 -62,-0.4 -60,-3.2 -2,-0.3 2,-0.4 -0.680 37.1-167.4 -79.6 129.0 23.3 -12.3 16.4 84 84 A I E -cE 23 32A 19 -52,-3.5 -52,-0.6 -2,-0.5 2,-0.6 -0.880 27.1-154.7-122.7 145.8 20.4 -14.5 17.1 85 85 A F E -c 24 0A 0 -62,-2.2 -60,-2.2 -2,-0.4 -57,-0.2 -0.974 33.1-159.8-104.9 109.0 18.7 -17.5 15.4 86 86 A G >> - 0 0 0 -2,-0.6 3,-0.9 -62,-0.1 4,-0.8 -0.097 39.0 -76.3 -80.0-174.5 15.1 -17.2 16.7 87 87 A R H 3> S+ 0 0 126 -59,-3.4 4,-1.0 1,-0.2 -57,-0.2 0.393 123.2 70.7 -63.9 -20.9 12.4 -19.9 16.8 88 88 A N H 3> S+ 0 0 51 -59,-1.1 4,-0.6 1,-0.2 -1,-0.2 0.789 107.7 34.1 -67.3 -39.2 11.8 -19.5 12.9 89 89 A L H <> S+ 0 0 2 -3,-0.9 4,-1.6 2,-0.2 -2,-0.2 0.631 113.9 59.0 -85.6 -32.1 15.1 -21.1 12.1 90 90 A L H <>S+ 0 0 11 -4,-0.8 5,-3.0 2,-0.2 -2,-0.2 0.696 103.4 51.8 -74.5 -30.1 15.2 -23.6 15.1 91 91 A T H ><5S+ 0 0 94 -4,-1.0 3,-1.1 3,-0.2 -1,-0.2 0.949 111.7 47.8 -67.2 -50.3 11.9 -25.3 14.0 92 92 A A H 3<5S+ 0 0 58 -4,-0.6 -2,-0.2 1,-0.2 -1,-0.1 0.783 111.1 52.0 -49.7 -47.4 13.5 -25.7 10.4 93 93 A L T 3<5S- 0 0 17 -4,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.393 118.5-113.1 -72.7 -10.1 16.8 -27.2 12.2 94 94 A G T < 5 + 0 0 64 -3,-1.1 2,-0.4 1,-0.2 -3,-0.2 0.908 57.7 166.6 71.6 46.8 14.6 -29.7 14.1 95 95 A M < + 0 0 68 -5,-3.0 2,-0.3 -8,-0.1 -1,-0.2 -0.786 15.8 179.4-108.0 149.2 15.2 -28.3 17.5 96 96 A S - 0 0 93 -2,-0.4 2,-0.6 2,-0.0 -5,-0.0 -0.921 31.2-126.1-132.8 152.4 13.4 -28.9 20.8 97 97 A L - 0 0 122 -2,-0.3 2,-0.2 -71,-0.0 -2,-0.0 -0.971 39.4-172.8-105.4 103.4 13.7 -27.8 24.4 98 98 A N 0 0 127 -2,-0.6 -2,-0.0 1,-0.1 0, 0.0 -0.675 360.0 360.0 -97.8 144.9 14.0 -31.1 26.5 99 99 A F 0 0 267 -2,-0.2 -1,-0.1 0, 0.0 -2,-0.0 0.229 360.0 360.0-160.9 360.0 14.0 -31.5 30.3