==== 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 23-SEP-08 3EM3 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,N.KING,C.ROYER,C.SCHIFFER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9398.0 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 3 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 4 1 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 76 0, 0.0 198,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.2 27.5 6.2 -3.6 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.999 360.0-161.4-112.4 128.2 23.7 6.0 -3.3 3 3 A I E -A 197 0A 34 194,-2.9 194,-2.4 -2,-0.4 2,-0.1 -0.928 2.9-152.4-119.0 123.2 22.8 2.8 -1.4 4 4 A T - 0 0 70 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.369 13.8-133.1 -90.3 172.0 19.3 1.3 -1.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.132 75.9 103.9-121.7 20.4 17.9 -0.8 1.4 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.766 98.2 30.8 -68.0 -25.4 16.4 -3.8 -0.2 7 7 A K S S- 0 0 66 -3,-0.2 -1,-0.0 1,-0.0 0, 0.0 -0.894 111.4 -77.4-125.1 159.6 19.5 -5.4 1.2 8 8 A R - 0 0 137 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.244 45.6-118.4 -49.4 132.1 21.6 -4.6 4.3 9 9 A P + 0 0 2 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.412 51.8 165.7 -78.9 74.7 23.8 -1.6 3.7 10 10 A L E +D 23 0B 66 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.715 8.1 175.2 -94.2 132.1 27.1 -3.5 4.2 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.9 -2,-0.4 2,-0.5 -0.875 33.1-107.2-130.6 163.0 30.3 -1.8 3.1 12 12 A T E -D 21 0B 85 -2,-0.3 55,-1.8 9,-0.2 2,-0.3 -0.815 36.9-172.8 -93.5 129.3 34.0 -2.6 3.3 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.6 -2,-0.5 2,-0.5 -0.873 15.7-143.1-116.5 159.2 36.0 -0.5 5.8 14 14 A R E +DE 19 65B 127 51,-2.0 51,-2.2 -2,-0.3 2,-0.4 -0.993 25.8 163.9-121.2 121.1 39.8 -0.3 6.4 15 15 A I E > S-D 18 0B 2 3,-2.3 3,-2.5 -2,-0.5 49,-0.1 -0.991 70.8 -10.7-138.5 130.5 41.0 0.2 9.9 16 16 A G T 3 S- 0 0 70 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.783 128.8 -53.8 53.8 37.3 44.6 -0.5 11.0 17 17 A G T 3 S+ 0 0 56 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.528 115.0 119.8 77.7 6.8 45.5 -2.1 7.7 18 18 A Q E < -D 15 0B 108 -3,-2.5 -3,-2.3 2,-0.0 2,-0.5 -0.857 56.5-141.3-108.7 142.0 42.6 -4.5 8.1 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.853 29.4 167.8-100.7 131.8 39.6 -4.9 5.8 20 20 A K E -D 13 0B 48 -7,-2.6 -7,-3.1 -2,-0.5 2,-0.5 -0.955 35.5-120.1-139.0 159.9 36.2 -5.5 7.4 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.873 38.1 177.2 -97.0 125.5 32.5 -5.6 6.5 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.8 -2,-0.5 2,-0.5 -0.968 27.0-120.2-134.0 157.9 30.4 -3.1 8.4 23 23 A L E -Df 10 84B 10 60,-2.6 62,-2.7 -2,-0.3 2,-0.8 -0.782 18.5-132.1-100.4 123.3 26.8 -2.0 8.4 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.5 -2,-0.5 62,-0.1 -0.693 36.5-178.9 -74.5 111.9 25.7 1.6 7.7 25 25 A D > - 0 0 15 60,-2.1 3,-1.5 -2,-0.8 62,-0.2 -0.882 26.3-178.6-129.4 95.5 23.4 2.1 10.6 26 26 A T T 3 S+ 0 0 0 -2,-0.5 98,-0.1 1,-0.3 -1,-0.1 0.657 86.3 62.1 -68.9 -17.3 21.6 5.4 11.0 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.429 87.7 84.8 -85.8 -2.7 19.9 4.1 14.2 28 28 A A < - 0 0 16 -3,-1.5 59,-2.2 57,-0.2 60,-0.1 -0.906 60.6-164.3 -99.5 124.4 23.3 3.7 15.9 29 29 A D S S+ 0 0 52 -2,-0.6 59,-1.3 57,-0.2 2,-0.3 0.867 76.4 34.0 -67.3 -34.9 24.6 6.8 17.6 30 30 A D S S- 0 0 66 57,-0.2 2,-0.5 56,-0.2 57,-0.1 -0.739 86.0-106.3-124.0 160.7 28.1 5.4 17.8 31 31 A T - 0 0 2 43,-0.5 45,-2.3 -2,-0.3 2,-0.4 -0.793 35.3-176.4 -89.7 124.2 30.4 3.1 15.8 32 32 A V E -gH 76 84B 5 52,-1.4 52,-3.0 -2,-0.5 2,-0.3 -0.975 1.3-172.2-125.1 120.7 30.8 -0.4 17.4 33 33 A L E -g 77 0B 1 43,-2.7 45,-2.0 -2,-0.4 3,-0.2 -0.781 30.6 -97.0-108.1 156.6 33.2 -3.1 15.9 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.174 67.7 -57.6 -63.3 154.1 33.6 -6.7 16.8 35 35 A E S S+ 0 0 120 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.095 79.8 141.2 -32.0 111.4 36.4 -7.7 19.2 36 36 A M - 0 0 22 -3,-0.2 2,-0.4 2,-0.0 -3,-0.0 -0.947 51.7-101.9-146.0 168.0 39.7 -6.5 17.7 37 37 A N + 0 0 150 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.825 38.2 172.1 -89.4 135.0 43.0 -5.1 18.9 38 38 A L - 0 0 23 -2,-0.4 2,-0.0 2,-0.1 -2,-0.0 -0.978 27.4-119.1-133.9 151.4 43.6 -1.4 18.5 39 39 A P + 0 0 103 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.260 66.2 47.2 -86.5 176.8 46.5 0.6 19.9 40 40 A G S S- 0 0 62 19,-0.1 -2,-0.1 2,-0.0 2,-0.0 0.056 96.5 -47.0 82.0 165.0 46.5 3.5 22.3 41 41 A K - 0 0 101 18,-0.0 19,-0.4 19,-0.0 2,-0.3 -0.341 57.4-165.4 -64.8 145.4 44.7 3.9 25.6 42 42 A W - 0 0 119 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.935 13.0-134.9-128.6 160.4 41.1 3.1 25.7 43 43 A K E -I 58 0B 44 15,-1.8 15,-3.4 -2,-0.3 2,-0.1 -0.957 23.2-120.0-111.2 132.3 38.3 3.8 28.2 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.472 43.1 168.9 -62.5 140.5 35.8 1.1 29.4 45 45 A K E -I 56 0B 30 11,-2.1 11,-2.6 -2,-0.1 2,-0.4 -0.958 29.9-134.5-149.3 161.1 32.2 2.2 28.6 46 46 A M E -I 55 0B 123 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 22.1-177.1-120.9 129.7 28.8 0.7 28.5 47 47 A I E -I 54 0B 29 7,-2.1 7,-2.5 -2,-0.4 2,-0.3 -0.939 12.1-142.9-122.9 155.1 26.4 1.2 25.6 48 48 A G E +I 53 0B 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.817 23.6 154.2-117.1 153.8 22.8 -0.0 25.2 49 49 A G E > -I 52 0B 26 3,-2.5 3,-1.8 -2,-0.3 100,-0.1 -0.742 60.9 -42.6-151.7-154.3 20.7 -1.3 22.4 50 50 A L T 3 S+ 0 0 32 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.816 132.3 30.6 -53.3 -42.3 17.6 -3.4 21.7 51 51 A G T 3 S- 0 0 24 99,-2.4 -1,-0.3 1,-0.3 2,-0.3 0.038 122.7 -77.1-114.1 23.2 18.4 -6.3 24.1 52 52 A G E < -I 49 0B 26 -3,-1.8 -3,-2.5 98,-0.2 -1,-0.3 -0.766 65.3 -40.1 119.4-161.7 20.3 -4.5 26.9 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.673 42.4-166.3-108.0 152.6 23.7 -3.1 27.5 54 54 A I E -I 47 0B 17 -7,-2.5 -7,-2.1 -2,-0.2 2,-0.3 -0.963 25.6-111.3-131.9 156.4 27.2 -4.4 26.7 55 55 A K E +I 46 0B 172 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.693 40.5 174.3 -83.2 137.5 30.7 -3.5 27.7 56 56 A V E -I 45 0B 5 -11,-2.6 -11,-2.1 -2,-0.3 2,-0.5 -0.910 31.7-123.0-135.5 165.0 32.9 -1.9 25.1 57 57 A R E -IJ 44 77B 41 20,-2.3 20,-1.9 -2,-0.3 2,-0.7 -0.971 28.3-140.7-111.8 124.6 36.4 -0.3 24.9 58 58 A Q E -IJ 43 76B 59 -15,-3.4 -15,-1.8 -2,-0.5 2,-0.5 -0.794 18.8-175.9 -92.3 118.0 36.3 3.2 23.7 59 59 A Y E - J 0 75B 6 16,-2.9 16,-2.8 -2,-0.7 3,-0.3 -0.946 13.3-152.8-110.7 129.6 39.1 4.3 21.3 60 60 A D E + 0 0 86 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.601 65.3 14.1-103.5 155.7 39.2 7.9 20.3 61 61 A Q E S+ 0 0 161 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.921 78.7 165.4 50.0 52.2 40.6 9.7 17.2 62 62 A I E - J 0 73B 20 11,-3.4 11,-2.1 -3,-0.3 -1,-0.2 -0.877 35.6-126.3-100.2 126.4 40.9 6.4 15.2 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.471 34.8 171.9 -70.9 134.7 41.4 6.6 11.4 64 64 A I E - J 0 71B 9 7,-2.7 7,-3.6 -2,-0.2 2,-0.6 -0.991 26.0-147.6-140.1 143.0 39.0 4.6 9.4 65 65 A E E -EJ 14 70B 79 -51,-2.2 -51,-2.0 -2,-0.3 2,-0.7 -0.966 12.9-167.1-111.1 111.1 38.4 4.5 5.6 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-1.8 -2,-0.6 2,-0.3 -0.896 69.8 -44.2-101.2 107.4 34.7 3.8 4.9 67 67 A C T 3 S- 0 0 47 -55,-1.8 -53,-0.1 -2,-0.7 -56,-0.0 -0.591 126.5 -27.0 60.4-128.5 34.5 3.0 1.2 68 68 A G T 3 S+ 0 0 60 -2,-0.3 -1,-0.3 2,-0.1 2,-0.3 0.748 119.5 103.5 -75.0 -23.2 36.8 5.6 -0.3 69 69 A H E < - J 0 66B 71 -3,-1.8 -3,-3.2 -4,-0.1 2,-0.4 -0.450 61.8-143.0 -87.7 129.3 36.2 8.1 2.5 70 70 A K E + J 0 65B 81 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.653 23.0 174.5 -82.2 131.3 38.6 8.8 5.3 71 71 A V E - 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