==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE PRODUCT 15-MAY-12 4F74 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR C.A.SCHIFFER,S.MITTAL,M.N.L.NALAM . 202 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9450.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.6 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 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.9 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 . 1 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 . 3 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 1 1 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 71 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 170.1 28.0 7.0 -3.6 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.970 360.0-164.6-104.9 123.3 24.2 6.4 -3.6 3 3 A I E -A 197 0A 33 194,-3.1 194,-2.7 -2,-0.5 2,-0.2 -0.943 3.6-155.7-115.7 121.1 23.4 3.2 -1.7 4 4 A T - 0 0 74 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.425 16.2-130.7 -86.5 174.4 20.0 1.6 -2.0 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.150 74.2 106.8-125.3 16.5 18.6 -0.6 0.7 6 6 A W S S+ 0 0 188 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.771 94.1 33.9 -66.3 -26.3 17.4 -3.8 -0.9 7 7 A K S S- 0 0 67 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.858 111.9 -78.3-120.0 163.5 20.4 -5.4 0.6 8 8 A R - 0 0 139 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.388 46.9-117.9 -55.8 130.5 22.2 -4.7 3.9 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.385 53.6 166.0 -76.0 69.4 24.4 -1.5 3.4 10 10 A L E +D 23 0B 52 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.662 7.2 171.4 -90.9 133.3 27.6 -3.4 4.1 11 11 A V E -D 22 0B 15 11,-2.7 11,-2.8 -2,-0.3 2,-0.4 -0.933 35.2-104.8-138.4 163.4 31.0 -1.7 3.2 12 12 A T E -D 21 0B 77 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.756 37.3-174.3 -89.0 132.1 34.7 -2.3 3.7 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.5 -2,-0.4 2,-0.4 -0.858 18.0-140.5-115.4 156.4 36.4 -0.1 6.3 14 14 A R E +DE 19 65B 105 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.995 30.3 161.6-115.2 131.3 40.0 0.2 7.2 15 15 A I E > -DE 18 64B 2 3,-2.3 3,-2.4 -2,-0.4 49,-0.1 -0.986 66.3 -1.2-150.0 133.5 40.8 0.5 10.9 16 16 A G T 3 S- 0 0 51 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.775 130.3 -58.2 53.3 32.9 44.1 -0.1 12.7 17 17 A G T 3 S+ 0 0 58 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.394 117.0 109.4 79.2 1.8 45.7 -1.1 9.4 18 18 A Q E < -D 15 0B 126 -3,-2.4 -3,-2.3 0, 0.0 2,-0.4 -0.851 65.6-126.5-117.6 143.2 43.1 -3.9 8.9 19 19 A L E +D 14 0B 126 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.681 35.4 165.7 -86.6 136.0 40.2 -4.3 6.4 20 20 A K E -D 13 0B 64 -7,-2.5 -7,-3.2 -2,-0.4 2,-0.4 -0.944 34.5-118.8-139.5 161.1 36.8 -5.2 7.9 21 21 A E E +D 12 0B 117 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.889 36.0 178.6 -99.9 140.6 33.2 -5.2 6.7 22 22 A A E -D 11 0B 1 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.6 -0.985 28.3-118.3-145.8 149.3 30.7 -2.9 8.5 23 23 A L E -Df 10 84B 9 60,-3.4 62,-2.7 -2,-0.3 2,-0.7 -0.778 23.2-130.7 -93.3 120.5 27.0 -2.0 8.3 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.6 62,-0.1 -0.625 37.2-175.7 -67.7 110.0 26.1 1.7 7.6 25 25 A D > + 0 0 4 60,-2.4 3,-1.7 -2,-0.7 62,-0.3 -0.825 29.0 179.0-129.6 93.1 23.6 2.1 10.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.634 83.7 67.0 -66.0 -14.6 21.6 5.4 10.7 27 27 A G T 3 S+ 0 0 2 177,-0.2 177,-2.4 81,-0.1 2,-0.5 0.408 87.4 83.2 -86.1 1.3 19.8 3.8 13.8 28 28 A A B < -L 203 0C 0 -3,-1.7 59,-3.2 175,-0.3 175,-0.3 -0.920 59.4-161.3-111.2 129.0 23.1 3.8 15.8 29 29 A D S S+ 0 0 19 173,-2.5 59,-1.5 -2,-0.5 2,-0.2 0.870 81.0 34.2 -63.8 -39.5 24.4 6.8 17.7 30 30 A D S S- 0 0 34 57,-0.2 2,-0.5 172,-0.2 57,-0.2 -0.656 83.3-108.8-122.7 168.4 27.8 5.2 17.9 31 31 A T - 0 0 2 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.879 37.3-176.6-100.6 118.9 30.2 3.0 15.9 32 32 A V E -gH 76 84B 0 52,-1.3 52,-3.0 -2,-0.5 2,-0.3 -0.983 2.8-170.3-126.8 119.3 30.4 -0.5 17.5 33 33 A L E -g 77 0B 1 43,-3.4 45,-2.1 -2,-0.5 47,-0.2 -0.803 28.9-103.3-109.0 152.8 32.8 -3.2 16.2 34 34 A E - 0 0 86 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.211 69.6 -51.5 -64.9 166.2 33.0 -6.8 17.2 35 35 A E S S+ 0 0 121 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.083 82.0 136.4 -45.8 126.2 35.8 -7.9 19.5 36 36 A M - 0 0 23 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.972 54.3 -96.6-167.0 158.5 39.2 -6.7 18.2 37 37 A N + 0 0 152 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.695 38.0 178.0 -82.7 132.5 42.5 -5.1 19.2 38 38 A L - 0 0 18 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.983 29.7-111.5-128.5 145.2 42.9 -1.4 18.8 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.379 71.2 21.5 -71.6 154.7 45.9 0.7 19.8 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.184 95.7 -23.7 93.0 180.0 45.9 3.2 22.6 41 41 A K - 0 0 94 19,-0.1 19,-0.4 -2,-0.0 2,-0.3 -0.321 53.1-175.5 -64.6 144.3 43.9 3.9 25.8 42 42 A W - 0 0 130 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.956 11.7-152.0-135.2 163.8 40.3 2.8 26.3 43 43 A K E -I 58 0B 47 15,-1.3 15,-2.8 -2,-0.3 2,-0.1 -0.975 30.5-103.9-130.3 141.0 37.7 3.4 29.0 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.408 46.0 172.8 -64.8 142.0 34.8 1.0 29.9 45 45 A K E -I 56 0B 22 11,-2.3 11,-3.4 -2,-0.1 2,-0.4 -0.965 25.5-138.1-144.5 156.9 31.4 2.2 28.7 46 46 A M E -I 55 0B 123 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.973 22.4-176.3-115.9 136.7 27.8 0.8 28.6 47 47 A I E -I 54 0B 4 7,-2.3 7,-2.7 -2,-0.4 2,-0.3 -0.927 16.3-131.0-129.8 158.0 25.6 1.1 25.5 48 48 A G E +Ij 53 202B 3 153,-3.4 155,-2.9 -2,-0.3 5,-0.2 -0.803 25.2 166.0-108.5 145.9 22.0 0.2 24.7 49 49 A G E > -I 52 0B 6 3,-2.5 3,-0.7 -2,-0.3 155,-0.2 -0.713 56.9 -73.6-134.6-163.4 20.5 -1.6 21.8 50 50 A I T 3 S+ 0 0 17 153,-0.5 101,-0.2 -2,-0.2 3,-0.1 0.808 129.8 44.3 -67.0 -30.7 17.2 -3.3 21.0 51 51 A G T 3 S- 0 0 23 99,-2.2 2,-0.3 1,-0.3 100,-0.2 0.535 123.1 -86.4 -93.7 -6.5 17.9 -6.3 23.2 52 52 A G E < -I 49 0B 26 98,-0.7 -3,-2.5 -3,-0.7 -1,-0.3 -0.944 64.3 -31.7 132.6-156.5 19.2 -4.4 26.3 53 53 A F E -I 48 0B 147 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.726 45.6-172.9-109.6 148.2 22.6 -3.0 27.4 54 54 A I E -I 47 0B 19 -7,-2.7 -7,-2.3 -2,-0.3 2,-0.4 -0.923 25.8-114.8-133.0 160.4 26.1 -4.2 26.9 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.811 38.6 176.8 -91.4 134.6 29.6 -3.3 28.1 56 56 A V E -I 45 0B 7 -11,-3.4 -11,-2.3 -2,-0.4 2,-0.5 -0.868 32.5-117.0-131.4 164.3 32.0 -2.0 25.5 57 57 A R E -IK 44 77B 41 20,-2.5 20,-2.1 -2,-0.3 2,-0.7 -0.927 31.4-143.6 -95.8 128.4 35.6 -0.6 25.4 58 58 A Q E -IK 43 76B 65 -15,-2.8 -15,-1.3 -2,-0.5 2,-0.5 -0.849 18.0-177.3-101.6 116.7 35.7 3.0 24.2 59 59 A Y E - K 0 75B 8 16,-2.6 16,-2.9 -2,-0.7 3,-0.4 -0.931 14.7-153.7-104.8 122.6 38.5 4.1 22.0 60 60 A D E + 0 0 93 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.647 66.1 13.9 -95.4 153.5 38.5 7.9 21.1 61 61 A Q E S+ 0 0 161 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.853 77.6 163.1 58.5 44.0 39.9 9.6 18.1 62 62 A I E - K 0 73B 19 11,-2.6 11,-2.4 -3,-0.4 2,-0.3 -0.799 37.8-126.7 -92.9 125.2 40.5 6.4 16.0 63 63 A P E + K 0 72B 86 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.599 32.8 177.2 -73.8 138.9 41.0 6.9 12.3 64 64 A V E -EK 15 71B 3 7,-2.8 7,-2.4 -2,-0.3 2,-0.5 -0.987 20.7-151.0-142.2 123.9 38.6 4.9 10.2 65 65 A E E -EK 14 70B 55 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.907 16.4-167.0 -96.7 128.1 38.4 4.9 6.4 66 66 A I E > -EK 13 69B 0 3,-3.1 3,-2.0 -2,-0.5 -53,-0.2 -0.939 69.3 -27.7-124.2 106.5 34.8 4.0 5.3 67 67 A C T 3 S- 0 0 54 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.911 128.7 -47.4 55.7 40.5 34.3 3.2 1.6 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.400 116.8 113.8 83.6 -2.2 37.3 5.4 0.8 69 69 A H E < - K 0 66B 68 -3,-2.0 -3,-3.1 1,-0.0 2,-0.3 -0.875 63.7-124.4-109.1 134.7 36.2 8.4 3.0 70 70 A K E + K 0 65B 171 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.567 31.8 167.4 -85.0 132.9 38.2 9.4 6.1 71 71 A A E - 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