==== 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 4F76 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM,S.MITTAL . 203 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9574.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 67.5 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 36.5 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 11.8 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 . 0 3 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 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 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,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 162.9 28.0 6.6 -3.5 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.977 360.0-163.3-107.2 125.3 24.2 6.2 -3.5 3 3 A I E -A 197 0A 31 194,-3.3 194,-2.6 -2,-0.5 2,-0.1 -0.957 3.2-154.2-117.6 120.7 23.4 3.0 -1.5 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.402 15.7-130.0 -86.9 172.7 20.0 1.4 -1.8 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.168 74.7 106.0-120.1 20.7 18.6 -0.7 1.0 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.754 94.4 32.0 -67.0 -25.9 17.3 -4.0 -0.7 7 7 A K S S- 0 0 68 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.881 111.3 -79.8-121.7 160.9 20.4 -5.6 0.9 8 8 A R - 0 0 121 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.379 46.7-116.9 -54.5 134.3 22.2 -4.7 4.2 9 9 A P + 0 0 6 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.424 51.4 167.2 -77.6 68.3 24.4 -1.6 3.6 10 10 A L E +D 23 0B 69 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.692 6.8 174.7 -85.6 131.2 27.7 -3.5 4.4 11 11 A V E -D 22 0B 14 11,-3.1 11,-2.7 -2,-0.4 2,-0.4 -0.905 33.2-106.7-132.0 164.3 30.9 -1.7 3.4 12 12 A T E -D 21 0B 80 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.775 37.2-174.9 -91.1 134.6 34.6 -2.3 3.8 13 13 A I E -DE 20 66B 2 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.881 19.2-140.1-121.7 156.6 36.4 -0.1 6.4 14 14 A R E +DE 19 65B 126 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.991 31.2 161.1-115.6 127.9 40.1 0.3 7.3 15 15 A I E > -DE 18 64B 3 3,-2.6 3,-2.7 -2,-0.5 49,-0.1 -0.991 66.0 -1.4-149.7 134.0 40.9 0.6 11.0 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.774 130.2 -59.7 53.6 29.3 44.1 0.1 13.0 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.432 116.9 107.6 83.2 2.5 45.6 -0.9 9.6 18 18 A Q E < -D 15 0B 128 -3,-2.7 -3,-2.6 0, 0.0 2,-0.3 -0.831 66.7-124.0-117.1 147.6 43.2 -3.8 9.1 19 19 A L E +D 14 0B 116 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.723 35.6 168.5 -88.3 139.0 40.2 -4.2 6.7 20 20 A K E -D 13 0B 59 -7,-2.4 -7,-3.1 -2,-0.3 2,-0.4 -0.959 33.4-119.0-142.3 158.7 36.8 -5.1 8.2 21 21 A E E +D 12 0B 114 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.875 37.3 174.7 -97.2 134.5 33.2 -5.2 7.0 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-3.1 -2,-0.4 2,-0.5 -0.976 29.3-120.2-141.6 155.6 30.7 -2.9 8.8 23 23 A L E -Df 10 84B 8 60,-3.1 62,-3.2 -2,-0.3 2,-0.7 -0.818 23.1-129.1 -96.2 129.3 27.1 -1.9 8.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.700 35.9-172.8 -76.8 114.2 26.2 1.7 7.8 25 25 A D > + 0 0 2 60,-2.9 3,-1.6 -2,-0.7 62,-0.3 -0.857 27.6 179.3-126.5 97.1 23.6 2.2 10.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.673 85.3 64.6 -67.8 -18.4 21.6 5.4 10.8 27 27 A G T 3 S+ 0 0 2 81,-0.1 176,-1.9 176,-0.1 2,-0.5 0.450 88.3 83.8 -80.9 -3.9 19.8 4.0 13.9 28 28 A A B < -K 202 0C 0 -3,-1.6 59,-3.0 174,-0.3 174,-0.2 -0.898 57.2-164.8-105.5 127.1 23.1 3.9 15.9 29 29 A D S S+ 0 0 29 172,-2.3 59,-1.2 -2,-0.5 2,-0.2 0.854 80.1 40.1 -65.7 -36.8 24.4 7.0 17.8 30 30 A D S S- 0 0 49 171,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.686 83.2-113.9-119.6 162.5 27.8 5.3 18.1 31 31 A T - 0 0 2 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.870 37.1-175.1 -98.6 124.8 30.2 3.2 16.1 32 32 A V E -gH 76 84B 0 52,-1.5 52,-2.9 -2,-0.5 2,-0.3 -0.987 3.1-171.7-131.4 121.8 30.5 -0.3 17.6 33 33 A L E -g 77 0B 2 43,-3.2 45,-2.5 -2,-0.4 47,-0.2 -0.834 29.1-102.0-114.3 151.7 32.9 -3.0 16.5 34 34 A E - 0 0 87 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.196 67.5 -59.1 -61.4 160.8 33.3 -6.6 17.4 35 35 A E S S+ 0 0 110 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.155 79.6 135.0 -51.8 128.9 36.1 -7.5 19.8 36 36 A M - 0 0 27 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.945 55.7 -95.7-165.0 162.6 39.5 -6.6 18.3 37 37 A N - 0 0 153 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.771 37.9-178.1 -89.0 133.9 42.7 -4.9 19.5 38 38 A L - 0 0 15 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.980 29.7-107.8-125.8 147.1 43.1 -1.1 18.9 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.374 74.4 23.7 -67.7 147.5 46.1 1.0 19.9 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.308 95.6 -30.1 101.7-174.8 45.9 3.5 22.7 41 41 A K - 0 0 93 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.428 52.2-169.4 -77.4 150.5 44.0 4.1 25.9 42 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.937 10.9-146.2-133.8 162.5 40.4 3.0 26.3 43 43 A K E -I 58 0B 49 15,-1.6 15,-3.1 -2,-0.3 2,-0.2 -0.976 27.2-110.6-124.2 140.0 37.7 3.7 28.9 44 44 A P E +I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.522 47.1 165.9 -68.6 137.0 35.0 1.3 30.1 45 45 A K E -I 56 0B 25 11,-2.2 11,-2.8 -2,-0.2 2,-0.4 -0.935 28.6-135.4-143.6 162.3 31.5 2.4 28.9 46 46 A M E -I 55 0B 128 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.988 21.1-178.6-121.7 138.1 28.1 0.9 28.6 47 47 A I E -I 54 0B 14 7,-1.9 7,-2.8 -2,-0.4 2,-0.3 -0.937 14.2-137.4-128.7 161.4 25.7 1.3 25.7 48 48 A G E +I 53 0B 11 -2,-0.3 154,-3.2 5,-0.2 5,-0.2 -0.832 22.3 162.8-119.4 151.8 22.2 0.1 25.0 49 49 A G E > -I 52 0B 8 3,-2.3 3,-0.8 101,-0.3 154,-0.2 -0.682 60.0 -59.0-141.8-155.6 20.4 -1.4 22.0 50 50 A I T 3 S+ 0 0 8 152,-0.5 101,-0.2 1,-0.3 3,-0.1 0.801 131.7 42.0 -69.9 -30.0 17.2 -3.3 21.3 51 51 A G T 3 S- 0 0 24 99,-2.3 2,-0.3 1,-0.3 100,-0.3 0.542 121.2 -88.9 -92.3 -9.2 18.1 -6.2 23.6 52 52 A G E < -I 49 0B 24 98,-0.8 -3,-2.3 -3,-0.8 -1,-0.3 -0.923 63.3 -30.1 131.8-158.5 19.5 -4.3 26.5 53 53 A F E -I 48 0B 153 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.691 45.7-173.0-105.6 147.8 22.8 -2.9 27.7 54 54 A I E -I 47 0B 20 -7,-2.8 -7,-1.9 -2,-0.3 2,-0.4 -0.886 26.3-114.1-131.1 161.2 26.4 -4.1 27.1 55 55 A K E +I 46 0B 169 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.852 40.1 173.8 -92.9 135.8 29.9 -3.2 28.3 56 56 A V E -I 45 0B 8 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.848 33.7-115.8-134.5 165.3 32.3 -1.8 25.7 57 57 A R E -IJ 44 77B 42 20,-2.5 20,-2.0 -2,-0.3 2,-0.7 -0.943 29.6-144.4-100.9 126.4 35.7 -0.3 25.5 58 58 A Q E -IJ 43 76B 63 -15,-3.1 -15,-1.6 -2,-0.5 2,-0.5 -0.845 15.6-173.7 -97.0 117.8 35.7 3.3 24.3 59 59 A Y E - J 0 75B 6 16,-2.7 16,-2.6 -2,-0.7 3,-0.4 -0.939 14.5-149.2-104.5 123.6 38.6 4.4 22.1 60 60 A D E + 0 0 95 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.616 66.6 9.4 -93.3 152.8 38.7 8.1 21.2 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.857 78.0 166.3 53.4 48.4 40.0 9.9 18.1 62 62 A I E - J 0 73B 19 11,-2.8 11,-2.3 -3,-0.4 2,-0.2 -0.812 35.6-125.4 -94.6 124.4 40.5 6.7 16.0 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.519 33.2 177.2 -68.3 132.7 41.1 7.1 12.3 64 64 A V E -EJ 15 71B 4 7,-2.9 7,-2.4 -2,-0.2 2,-0.6 -0.991 19.7-152.9-137.7 128.7 38.7 5.1 10.2 65 65 A E E -EJ 14 70B 67 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.916 13.1-169.8-104.2 125.1 38.4 5.0 6.4 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.2 -2,-0.6 -53,-0.2 -0.943 72.5 -27.5-122.4 107.5 34.9 4.1 5.2 67 67 A C T 3 S- 0 0 56 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.867 128.1 -48.5 49.8 40.8 34.6 3.4 1.5 68 68 A G T 3 S+ 0 0 51 1,-0.3 2,-0.4 -56,-0.2 -1,-0.3 0.429 115.4 119.2 84.7 -2.1 37.6 5.6 0.9 69 69 A H E < - J 0 66B 66 -3,-2.2 -3,-3.1 1,-0.0 2,-0.3 -0.854 60.6-128.3-102.1 134.9 36.2 8.4 3.0 70 70 A K E + J 0 65B 171 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.592 31.0 167.2 -89.7 133.9 38.2 9.5 6.1 71 71 A A E - 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