==== 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 19-SEP-08 3EKX . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 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 2 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 PARALLEL BRIDGES PER LADDER . 2 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 80 0, 0.0 198,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 171.6 13.8 13.8 29.6 2 2 A Q E -A 198 0A 122 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.959 360.0-161.9-109.8 134.0 17.4 14.1 28.4 3 3 A I E -A 197 0A 30 194,-3.2 194,-2.5 -2,-0.4 2,-0.1 -0.967 6.5-148.2-121.0 119.4 18.0 14.9 24.7 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.310 13.7-132.3 -79.1 170.5 21.3 14.2 23.0 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.132 75.8 107.5-118.6 20.1 22.7 16.4 20.2 6 6 A W S S+ 0 0 191 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.840 94.4 22.3 -57.1 -38.4 23.8 13.7 17.8 7 7 A K S S- 0 0 62 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.774 112.5 -70.6-120.5 168.9 20.7 14.8 15.8 8 8 A R - 0 0 111 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.433 54.5-116.9 -56.6 128.6 18.7 18.1 15.7 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.474 49.7 171.5 -75.0 79.6 16.8 18.1 18.9 10 10 A L E +D 23 0B 84 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.753 3.9 171.4 -94.9 135.8 13.3 18.0 17.4 11 11 A V E -D 22 0B 11 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.906 36.7 -97.2-135.4 163.7 10.3 17.5 19.7 12 12 A T E -D 21 0B 61 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.706 39.5-173.4 -84.9 134.2 6.5 17.6 19.3 13 13 A I E -DE 20 66B 1 7,-3.4 7,-2.8 -2,-0.4 2,-0.4 -0.857 14.4-144.3-118.7 158.0 4.8 20.8 20.2 14 14 A R E +DE 19 65B 88 51,-2.6 51,-2.4 -2,-0.3 2,-0.4 -0.994 22.7 166.2-124.3 125.4 1.1 21.7 20.4 15 15 A I E > S+DE 18 64B 1 3,-2.7 3,-1.8 -2,-0.4 49,-0.1 -0.993 77.1 2.3-138.9 130.5 -0.2 25.1 19.5 16 16 A G T 3 S- 0 0 75 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.816 129.9 -65.6 61.1 32.4 -3.9 25.8 19.0 17 17 A G T 3 S+ 0 0 52 1,-0.3 2,-0.3 -3,-0.0 -1,-0.3 0.503 114.3 125.4 63.0 2.7 -4.3 22.1 20.0 18 18 A Q E < -D 15 0B 100 -3,-1.8 -3,-2.7 1,-0.0 2,-0.4 -0.720 58.9-129.2 -91.4 143.2 -2.4 21.4 16.7 19 19 A L E +D 14 0B 115 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.770 31.7 166.4 -96.9 136.9 0.7 19.3 16.7 20 20 A K E -D 13 0B 33 -7,-2.8 -7,-3.4 -2,-0.4 2,-0.5 -0.950 35.8-116.9-139.5 160.4 4.0 20.4 15.1 21 21 A E E +D 12 0B 103 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.869 40.9 177.3 -98.4 133.3 7.7 19.3 15.1 22 22 A A E -Df 11 83B 0 -11,-2.7 -11,-2.7 -2,-0.5 2,-0.5 -0.970 28.5-116.7-143.3 152.2 10.0 22.0 16.5 23 23 A L E -Df 10 84B 6 60,-3.2 62,-3.1 -2,-0.3 2,-0.8 -0.768 20.5-133.5 -95.3 125.0 13.7 22.5 17.3 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.704 34.9-174.0 -78.1 113.0 14.9 23.1 20.9 25 25 A D > + 0 0 17 60,-2.7 3,-1.5 -2,-0.8 62,-0.3 -0.856 28.5 177.9-126.6 94.3 17.2 26.0 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.688 86.0 62.1 -65.9 -18.7 19.4 27.4 23.1 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.428 88.4 83.2 -87.8 0.6 20.9 29.9 20.5 28 28 A A < - 0 0 17 -3,-1.5 59,-2.9 57,-0.2 60,-0.1 -0.922 57.6-164.2-105.3 129.6 17.5 31.6 19.8 29 29 A D S S+ 0 0 49 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.804 78.7 40.8 -74.0 -31.5 16.3 34.4 22.2 30 30 A D S S- 0 0 55 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.711 84.3-112.6-118.4 164.3 12.8 34.0 20.7 31 31 A T - 0 0 0 43,-0.5 45,-2.5 -2,-0.2 2,-0.5 -0.870 34.3-171.5 -98.5 126.1 10.4 31.3 19.6 32 32 A V E -gH 76 84B 6 52,-1.9 52,-3.0 -2,-0.5 2,-0.3 -0.960 0.3-168.1-128.3 115.5 9.8 31.4 15.8 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.3 -2,-0.5 47,-0.2 -0.743 29.0-100.1-105.5 150.5 7.2 29.3 14.1 34 34 A E E -g 78 0B 75 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.200 67.5 -62.2 -57.0 151.3 6.6 28.5 10.4 35 35 A E S S+ 0 0 109 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.090 71.3 158.2 -40.7 123.6 3.9 30.5 8.7 36 36 A M - 0 0 22 -3,-0.2 2,-1.8 2,-0.1 -3,-0.1 -0.978 47.4-118.7-153.2 145.8 0.5 29.8 10.3 37 37 A N + 0 0 154 -2,-0.3 -2,-0.1 40,-0.0 40,-0.0 -0.460 43.4 179.6 -91.7 71.8 -2.7 31.7 10.4 38 38 A L - 0 0 19 -2,-1.8 -2,-0.1 1,-0.1 39,-0.0 -0.426 26.0-115.7 -79.5 138.1 -3.0 32.3 14.1 39 39 A P + 0 0 110 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.315 67.4 39.5 -69.1 154.3 -5.9 34.3 15.5 40 40 A G S S- 0 0 61 19,-0.1 2,-0.1 2,-0.0 -2,-0.0 -0.298 90.4 -39.7 109.9 176.1 -5.6 37.6 17.4 41 41 A K + 0 0 94 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.347 55.3 179.7 -72.9 156.4 -3.7 40.8 17.3 42 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.938 20.5-133.6-151.2 166.6 -0.0 40.8 16.4 43 43 A K E -I 58 0B 42 15,-1.4 15,-3.2 -2,-0.3 2,-0.1 -0.983 27.3-112.1-127.8 137.9 2.8 43.3 16.0 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.458 44.4 169.7 -66.6 143.3 5.3 43.5 13.2 45 45 A K E -I 56 0B 74 11,-2.1 11,-2.8 -2,-0.1 2,-0.4 -0.974 28.0-139.5-150.9 157.1 8.9 42.6 14.2 46 46 A M E -I 55 0B 109 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.989 18.3-173.1-120.5 136.9 12.3 41.9 12.6 47 47 A I E -I 54 0B 15 7,-2.2 7,-2.4 -2,-0.4 2,-0.4 -0.984 12.5-141.9-131.9 142.1 14.6 39.2 13.9 48 48 A G E +I 53 0B 49 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.845 27.2 153.6-108.2 135.1 18.2 38.5 12.8 49 49 A G E > -I 52 0B 24 3,-2.7 3,-1.4 -2,-0.4 2,-0.1 -0.614 61.2 -45.8-128.7-166.8 19.9 35.2 12.3 50 50 A I T 3 S+ 0 0 26 1,-0.2 101,-2.1 -2,-0.2 102,-0.6 -0.469 130.7 28.6 -56.9 136.7 22.8 34.0 10.2 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.2 0.091 124.1 -73.4 95.2 -24.8 22.1 35.4 6.8 52 52 A G E < -I 49 0B 29 -3,-1.4 -3,-2.7 100,-0.2 2,-0.3 -0.924 67.3 -36.1 139.5-161.4 20.2 38.5 7.8 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.716 40.6-162.6-100.6 149.2 16.9 39.7 9.1 54 54 A I E -I 47 0B 23 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.4 -0.965 23.7-115.9-123.4 154.3 13.4 38.4 8.4 55 55 A K E +I 46 0B 153 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.709 40.1 175.1 -81.4 131.5 10.0 40.0 9.0 56 56 A V E -I 45 0B 6 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.870 32.0-119.8-134.8 164.7 7.7 38.2 11.6 57 57 A R E -IJ 44 77B 42 20,-2.4 20,-2.4 -2,-0.3 2,-0.7 -0.939 27.0-142.1-106.6 124.5 4.4 38.6 13.3 58 58 A Q E -IJ 43 76B 51 -15,-3.2 -15,-1.4 -2,-0.5 2,-0.4 -0.823 18.5-175.4 -94.5 113.8 4.6 38.8 17.1 59 59 A Y E - J 0 75B 5 16,-2.9 16,-2.8 -2,-0.7 3,-0.3 -0.922 14.3-147.0-105.1 132.8 1.7 37.1 18.9 60 60 A D E + 0 0 87 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.740 65.3 8.5-105.8 151.7 1.7 37.4 22.7 61 61 A Q E S+ 0 0 127 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.901 76.2 163.9 52.1 52.1 0.5 35.1 25.5 62 62 A I E - J 0 73B 28 11,-2.7 11,-1.7 -3,-0.3 2,-0.2 -0.882 37.1-127.1 -99.9 122.9 -0.0 32.1 23.2 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.514 35.6 171.3 -65.7 135.8 -0.3 28.7 25.0 64 64 A I E -EJ 15 71B 4 7,-2.5 7,-1.0 -2,-0.2 2,-0.5 -0.943 23.9-147.9-149.5 127.3 2.1 26.1 23.6 65 65 A E E -EJ 14 70B 49 -51,-2.4 -51,-2.6 -2,-0.3 2,-0.5 -0.834 12.7-162.8 -96.9 131.5 2.9 22.7 25.0 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.4 -2,-0.5 -53,-0.2 -0.966 72.4 -27.3-118.4 113.3 6.5 21.5 24.4 67 67 A C T 3 S- 0 0 51 -55,-2.6 -1,-0.1 -2,-0.5 -54,-0.1 0.869 128.6 -46.8 49.2 43.2 7.1 17.7 24.8 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.383 115.1 115.9 82.8 -1.8 4.2 17.5 27.2 69 69 A H E < - J 0 66B 68 -3,-2.4 -3,-2.8 1,-0.0 -1,-0.2 -0.883 64.1-126.8-104.4 126.1 5.2 20.6 29.3 70 70 A K E + J 0 65B 165 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.450 35.2 165.3 -76.4 140.3 2.8 23.6 29.3 71 71 A A E - 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