==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-SEP-08 3EL5 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR N.KING,M.PRABU-JEYABALAN,C.SCHIFFER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9905.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 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 . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 3 2 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 75 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.3 -2.9 6.5 34.6 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.961 360.0-164.3-112.3 127.7 0.8 5.8 34.5 3 3 A I E -A 197 0A 34 194,-2.9 194,-2.3 -2,-0.5 2,-0.1 -0.957 5.3-152.8-120.5 124.7 1.9 2.7 32.6 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.347 16.6-130.2 -84.2 172.2 5.3 1.1 32.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.133 72.7 108.8-116.7 23.0 6.7 -1.0 30.0 6 6 A W S S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.719 94.8 24.1 -68.2 -20.5 7.9 -4.3 31.5 7 7 A K S S- 0 0 162 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.885 112.8 -70.0-137.1 163.4 5.0 -5.9 29.7 8 8 A R - 0 0 135 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.335 47.4-119.4 -58.3 134.3 3.0 -4.8 26.6 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.441 50.4 168.9 -76.4 71.3 0.9 -1.7 27.3 10 10 A L E +D 23 0B 71 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.674 6.8 175.2 -88.0 139.0 -2.4 -3.5 26.6 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.9 -2,-0.3 2,-0.4 -0.943 31.8-107.8-139.7 160.5 -5.7 -1.7 27.4 12 12 A T E -D 21 0B 96 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.731 36.1-172.4 -92.0 138.7 -9.3 -2.4 26.9 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.4 -2,-0.4 2,-0.5 -0.894 18.5-140.7-127.9 157.5 -11.2 -0.3 24.4 14 14 A R E +DE 19 65B 118 51,-2.0 51,-2.1 -2,-0.3 2,-0.3 -0.986 31.1 159.1-119.7 124.0 -14.9 0.1 23.5 15 15 A I E > -DE 18 64B 2 3,-2.5 3,-2.0 -2,-0.5 49,-0.1 -0.976 67.9 -1.0-148.1 130.3 -15.7 0.5 19.8 16 16 A G T 3 S- 0 0 60 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.793 129.3 -61.1 62.2 24.8 -18.9 -0.1 17.9 17 17 A G T 3 S+ 0 0 57 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.447 116.2 110.3 81.7 1.1 -20.4 -1.2 21.3 18 18 A Q E < -D 15 0B 101 -3,-2.0 -3,-2.5 0, 0.0 2,-0.3 -0.856 65.9-125.7-114.0 145.1 -17.9 -4.0 21.6 19 19 A L E +D 14 0B 100 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.678 35.0 167.0 -87.9 139.2 -14.9 -4.5 24.0 20 20 A K E -D 13 0B 42 -7,-2.4 -7,-3.2 -2,-0.3 2,-0.4 -0.941 33.1-120.7-144.2 162.9 -11.5 -5.2 22.5 21 21 A E E +D 12 0B 114 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.909 35.8 176.6-108.0 137.8 -7.9 -5.2 23.8 22 22 A A E -D 11 0B 1 -11,-2.9 -11,-2.8 -2,-0.4 2,-0.5 -0.954 28.8-116.3-141.1 160.5 -5.4 -2.9 22.1 23 23 A L E -Df 10 84B 10 60,-2.3 62,-3.2 -2,-0.3 2,-0.9 -0.842 22.1-131.9-101.0 125.1 -1.8 -1.9 22.3 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.660 35.9-175.1 -74.9 110.2 -0.9 1.7 23.2 25 25 A D > + 0 0 17 60,-2.6 3,-1.4 -2,-0.9 62,-0.3 -0.851 27.8 178.6-121.4 100.1 1.7 2.3 20.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.683 85.4 63.0 -68.1 -17.6 3.7 5.5 20.3 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.602 88.4 82.0 -83.6 -10.8 5.6 4.2 17.3 28 28 A A < - 0 0 19 -3,-1.4 59,-2.8 57,-0.2 60,-0.2 -0.818 59.1-162.6 -98.6 131.5 2.4 3.9 15.1 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.845 78.9 40.1 -75.2 -34.1 1.2 7.1 13.3 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.645 83.3-114.3-113.7 167.8 -2.2 5.4 12.8 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.904 35.3-174.6-102.6 125.2 -4.7 3.2 14.8 32 32 A V E -gH 76 84B 8 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.979 3.7-172.9-129.3 123.9 -5.0 -0.2 13.2 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.4 -2,-0.4 47,-0.3 -0.823 32.7 -97.0-114.2 152.6 -7.5 -2.9 14.3 34 34 A E - 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.193 67.7 -63.0 -59.9 157.5 -7.9 -6.5 13.2 35 35 A E S S+ 0 0 148 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.137 79.7 138.5 -47.3 130.0 -10.5 -7.2 10.6 36 36 A M - 0 0 27 -3,-0.2 2,-0.4 2,-0.0 -3,-0.0 -0.961 53.7 -93.1-163.9 169.9 -14.0 -6.3 11.9 37 37 A N + 0 0 145 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.798 40.3 178.3 -97.2 138.2 -17.3 -4.7 11.0 38 38 A L - 0 0 14 -2,-0.4 -2,-0.0 2,-0.2 39,-0.0 -0.999 33.0-102.6-140.6 140.1 -17.8 -1.0 11.7 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.275 81.9 28.8 -60.9 143.3 -20.7 1.3 11.0 40 40 A G S S- 0 0 65 19,-0.1 2,-0.3 2,-0.0 -2,-0.2 -0.363 95.9 -50.7 101.6 178.4 -20.3 3.7 8.0 41 41 A R - 0 0 94 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.669 49.0-157.5 -93.8 148.5 -18.5 3.8 4.7 42 42 A W - 0 0 103 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.862 7.1-139.0-123.5 160.1 -14.8 3.0 4.5 43 43 A K E -I 58 0B 43 15,-1.7 15,-3.1 -2,-0.3 2,-0.2 -0.944 27.2-109.8-119.6 140.1 -12.1 3.9 1.9 44 44 A P E +I 57 0B 113 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.470 50.4 157.9 -68.3 134.3 -9.4 1.5 0.6 45 45 A K E -I 56 0B 81 11,-2.3 11,-3.3 -2,-0.2 2,-0.4 -0.952 31.7-135.6-149.7 167.3 -5.9 2.5 1.8 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.985 17.4-177.8-130.4 141.7 -2.5 1.1 2.4 47 47 A I E -I 54 0B 13 7,-1.9 7,-2.4 -2,-0.4 2,-0.3 -0.972 9.0-157.1-135.2 151.2 -0.2 1.5 5.4 48 48 A G E +I 53 0B 41 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.902 21.1 149.4-133.0 161.1 3.3 0.2 6.0 49 49 A G E > -I 52 0B 31 3,-2.2 3,-1.1 -2,-0.3 2,-0.2 -0.584 65.4 -22.1-152.2-144.2 5.7 -0.6 8.8 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-1.9 -2,-0.2 102,-0.4 -0.581 131.4 28.4 -76.1 140.6 8.5 -3.1 9.3 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.169 121.9 -85.9 95.5 -21.6 7.9 -6.0 7.0 52 52 A G E < -I 49 0B 25 -3,-1.1 -3,-2.2 100,-0.1 2,-0.2 -0.856 62.4 -31.7 125.9-158.5 6.1 -4.0 4.3 53 53 A F E -I 48 0B 144 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.696 38.6-166.2-109.1 157.7 2.6 -2.7 3.5 54 54 A I E -I 47 0B 21 -7,-2.4 -7,-1.9 -2,-0.2 2,-0.4 -0.946 26.1-113.6-135.9 157.3 -0.9 -4.0 4.1 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.781 40.7 178.7 -92.7 133.4 -4.3 -3.1 2.6 56 56 A V E -I 45 0B 6 -11,-3.3 -11,-2.3 -2,-0.4 2,-0.6 -0.862 32.0-118.0-132.6 167.3 -6.7 -1.6 5.1 57 57 A R E -IJ 44 77B 101 20,-2.8 20,-2.4 -2,-0.3 2,-0.7 -0.932 30.1-143.9-106.1 120.2 -10.2 -0.1 5.3 58 58 A Q E -IJ 43 76B 43 -15,-3.1 -15,-1.7 -2,-0.6 2,-0.5 -0.778 18.2-177.1 -93.6 115.8 -10.2 3.5 6.4 59 59 A Y E - J 0 75B 8 16,-2.4 16,-2.6 -2,-0.7 3,-0.3 -0.923 13.5-150.4-108.1 131.6 -13.1 4.6 8.6 60 60 A D E + 0 0 90 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.684 65.9 11.1-103.7 157.1 -13.3 8.2 9.7 61 61 A Q E S+ 0 0 159 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.875 78.0 165.0 48.2 51.8 -14.7 9.9 12.8 62 62 A I E - J 0 73B 18 11,-2.7 11,-2.0 -3,-0.3 2,-0.2 -0.854 34.5-128.9-100.8 123.1 -15.1 6.7 14.7 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.496 31.3 173.8 -72.7 137.9 -15.7 7.0 18.5 64 64 A I E -EJ 15 71B 5 7,-3.0 7,-1.7 -2,-0.2 2,-0.6 -0.977 23.1-148.6-144.1 128.3 -13.5 4.8 20.7 65 65 A E E -EJ 14 70B 99 -51,-2.1 -51,-2.0 -2,-0.3 2,-0.6 -0.888 17.1-165.7 -99.6 121.3 -13.3 4.9 24.5 66 66 A I E > -EJ 13 69B 0 3,-3.4 3,-2.4 -2,-0.6 -53,-0.2 -0.932 68.9 -31.1-113.1 111.9 -9.7 4.0 25.6 67 67 A C T 3 S- 0 0 55 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.882 127.8 -45.2 47.6 45.5 -9.3 3.1 29.2 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.418 117.6 113.6 82.3 -1.4 -12.1 5.4 30.1 69 69 A H E < - J 0 66B 63 -3,-2.4 -3,-3.4 2,-0.0 2,-0.3 -0.894 62.8-128.0-107.7 133.3 -10.9 8.3 27.9 70 70 A K E + J 0 65B 80 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.563 30.7 166.9 -85.1 138.1 -12.9 9.4 24.8 71 71 A A E - 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