==== 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 01-JUN-07 2Q5K . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . 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) . 9843.0 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 . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 34.8 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 . 11 5.6 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 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 . 2 4 1 0 0 3 1 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 77 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 158.6 27.6 22.9 34.3 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.984 360.0-162.4-110.3 129.2 23.8 23.5 33.9 3 3 A I E -A 197 0A 30 194,-3.1 194,-2.6 -2,-0.5 2,-0.1 -0.953 3.0-154.2-116.3 120.0 23.0 26.5 31.7 4 4 A T - 0 0 69 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.379 14.6-131.4 -86.2 171.8 19.5 28.0 31.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.163 77.1 102.6-120.7 16.9 18.0 29.9 29.0 6 6 A W S S+ 0 0 193 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.809 97.6 31.8 -64.6 -29.3 16.6 33.1 30.5 7 7 A K S S- 0 0 64 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.808 111.3 -79.2-119.0 164.3 19.7 34.7 29.0 8 8 A R - 0 0 126 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.406 45.8-118.1 -60.3 134.7 21.7 33.8 25.9 9 9 A P + 0 0 2 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.408 53.9 161.0 -78.2 66.4 23.9 30.7 26.6 10 10 A L E +D 23 0B 60 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.751 9.8 171.5 -88.3 129.9 27.1 32.6 26.0 11 11 A V E -D 22 0B 18 11,-2.4 11,-2.5 -2,-0.4 2,-0.4 -0.904 36.6 -96.1-134.4 163.3 30.3 31.0 27.4 12 12 A T E -D 21 0B 84 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.673 39.6-173.0 -83.5 132.1 34.0 31.6 27.2 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.1 -2,-0.4 2,-0.4 -0.863 13.6-145.3-116.7 157.6 35.9 29.5 24.6 14 14 A R E +DE 19 65B 116 51,-2.2 51,-2.5 -2,-0.3 2,-0.3 -0.993 23.9 162.9-125.2 128.1 39.6 29.2 24.0 15 15 A I E > S-D 18 0B 2 3,-2.3 3,-2.3 -2,-0.4 49,-0.1 -0.981 72.0 -11.0-144.8 125.7 41.1 28.7 20.6 16 16 A G T 3 S- 0 0 71 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.831 128.2 -55.6 54.2 36.6 44.8 29.3 19.5 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.438 114.0 121.3 76.1 -0.0 45.4 31.0 22.9 18 18 A Q E < -D 15 0B 112 -3,-2.3 -3,-2.3 2,-0.0 2,-0.4 -0.777 55.2-143.2 -96.7 137.5 42.6 33.5 22.2 19 19 A L E +D 14 0B 127 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.881 28.4 167.1 -98.7 133.3 39.6 33.9 24.5 20 20 A K E -D 13 0B 37 -7,-2.1 -7,-3.2 -2,-0.4 2,-0.4 -0.946 36.0-119.3-140.5 158.0 36.2 34.5 22.9 21 21 A E E +D 12 0B 120 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.874 39.4 177.3 -96.9 130.6 32.5 34.5 23.9 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.4 -2,-0.4 2,-0.5 -0.981 28.9-116.2-140.3 152.2 30.4 32.0 21.9 23 23 A L E -Df 10 84B 6 60,-3.1 62,-3.3 -2,-0.3 2,-0.9 -0.726 19.2-135.1 -89.4 125.0 26.8 30.8 21.8 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.5 62,-0.2 -0.749 35.8-172.5 -77.2 107.1 26.0 27.2 22.7 25 25 A D > + 0 0 15 60,-2.8 3,-1.7 -2,-0.9 62,-0.4 -0.848 30.6 178.3-121.5 98.6 23.6 26.6 19.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.680 87.1 63.9 -68.6 -17.8 21.6 23.4 19.6 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.355 88.7 83.8 -86.6 6.3 20.0 24.8 16.4 28 28 A A < - 0 0 15 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.948 56.3-165.4-114.6 126.4 23.3 24.9 14.6 29 29 A D S S+ 0 0 53 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.815 79.4 37.6 -66.2 -34.6 24.7 21.8 12.8 30 30 A D S S- 0 0 65 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.727 82.1-113.7-121.7 163.2 28.1 23.5 12.6 31 31 A T - 0 0 1 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.884 35.0-176.9 -97.1 125.4 30.5 25.7 14.6 32 32 A V E -gH 76 84B 6 52,-1.6 52,-3.2 -2,-0.5 2,-0.3 -0.985 3.6-169.8-130.4 123.8 31.0 29.1 13.1 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.4 47,-0.2 -0.850 30.0 -99.5-112.1 148.4 33.3 31.8 14.5 34 34 A E - 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.074 68.1 -56.7 -53.9 159.9 33.7 35.4 13.5 35 35 A E S S+ 0 0 106 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.111 77.6 139.8 -46.6 130.8 36.6 36.4 11.2 36 36 A M - 0 0 27 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.968 52.7-100.1-165.0 162.9 40.0 35.4 12.5 37 37 A N + 0 0 147 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.850 39.4 172.0 -95.0 121.5 43.3 34.0 11.4 38 38 A L - 0 0 21 -2,-0.6 4,-0.1 2,-0.1 2,-0.1 -0.965 31.9-117.7-119.5 143.3 43.8 30.3 11.9 39 39 A P + 0 0 113 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.378 68.2 61.4 -71.2 161.4 46.7 28.3 10.6 40 40 A G S S- 0 0 60 -2,-0.1 2,-0.9 19,-0.1 -2,-0.1 -0.234 91.2 -61.3 110.3 163.9 46.2 25.5 8.1 41 41 A K - 0 0 108 -2,-0.1 19,-0.3 19,-0.0 2,-0.2 -0.742 57.1-166.9 -85.5 104.3 44.7 24.8 4.6 42 42 A W - 0 0 99 -2,-0.9 17,-0.2 -4,-0.1 -2,-0.1 -0.520 13.5-133.8 -90.5 158.7 41.1 25.8 4.7 43 43 A K E -I 58 0B 46 15,-1.8 15,-3.1 -2,-0.2 2,-0.1 -0.943 23.6-115.9-110.7 132.0 38.4 25.0 2.2 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.452 43.6 172.5 -63.3 139.6 35.9 27.7 0.9 45 45 A K E -I 56 0B 80 11,-2.3 11,-3.3 -2,-0.1 2,-0.4 -0.972 25.6-142.8-147.4 151.6 32.3 26.8 1.9 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.974 15.6-172.2-117.1 140.4 28.9 28.4 1.7 47 47 A I E -I 54 0B 23 7,-2.2 7,-2.7 -2,-0.4 2,-0.4 -0.994 5.2-159.2-130.2 139.8 26.2 28.1 4.4 48 48 A G E +I 53 0B 43 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.953 26.5 130.4-121.7 137.1 22.6 29.2 4.3 49 49 A G E > -I 52 0B 28 3,-2.6 3,-1.8 -2,-0.4 2,-0.3 -0.537 64.5 -11.0-146.8-143.0 20.2 29.9 7.0 50 50 A I T 3 S+ 0 0 25 1,-0.3 101,-2.3 -2,-0.2 102,-0.7 -0.545 134.2 19.1 -67.2 129.0 17.7 32.6 8.1 51 51 A G T 3 S- 0 0 32 -2,-0.3 2,-0.3 100,-0.3 -1,-0.3 0.398 123.4 -89.6 86.6 -1.4 18.5 35.7 6.0 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-2.6 100,-0.1 2,-0.3 -0.692 65.8 -19.2 107.7-152.8 20.4 33.7 3.4 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.698 39.7-169.4-107.2 146.3 23.9 32.5 2.7 54 54 A I E -I 47 0B 20 -7,-2.7 -7,-2.2 -2,-0.3 2,-0.4 -0.942 25.6-120.3-126.2 154.5 27.4 33.5 3.8 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.804 39.3 175.3 -89.3 130.9 30.9 32.5 2.5 56 56 A V E -I 45 0B 7 -11,-3.3 -11,-2.3 -2,-0.4 2,-0.5 -0.822 30.9-122.7-130.0 169.1 33.0 30.7 5.2 57 57 A R E -IJ 44 77B 84 20,-2.1 20,-2.1 -2,-0.3 2,-0.6 -0.984 25.5-143.3-115.2 124.0 36.4 29.0 5.5 58 58 A Q E -IJ 43 76B 47 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.4 -0.798 16.8-174.2 -96.1 118.5 36.3 25.4 6.8 59 59 A Y E - J 0 75B 5 16,-2.9 16,-2.7 -2,-0.6 3,-0.3 -0.926 13.3-147.0-108.7 132.9 39.2 24.4 9.0 60 60 A D E + 0 0 95 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.682 67.6 10.3-101.8 156.6 39.4 20.7 10.1 61 61 A Q E S+ 0 0 166 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.853 77.7 164.3 48.5 48.6 40.7 19.1 13.3 62 62 A I E - J 0 73B 23 11,-2.6 11,-2.2 -3,-0.3 2,-0.3 -0.837 35.2-128.8 -96.2 126.9 41.0 22.4 15.3 63 63 A P E + J 0 72B 82 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.574 32.2 173.9 -75.4 133.6 41.3 22.2 19.1 64 64 A I E - J 0 71B 4 7,-3.3 7,-2.8 -2,-0.3 2,-0.6 -0.999 22.8-146.7-140.5 137.3 38.8 24.3 21.0 65 65 A E E -EJ 14 70B 83 -51,-2.5 -51,-2.2 -2,-0.4 2,-0.6 -0.928 13.6-169.3-106.5 120.7 38.2 24.4 24.8 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.4 -2,-0.6 -53,-0.2 -0.947 75.5 -26.9-115.6 111.1 34.6 25.1 25.8 67 67 A C T 3 S- 0 0 55 -55,-1.7 -1,-0.2 -2,-0.6 -54,-0.1 0.853 128.1 -48.9 49.4 38.9 34.2 25.9 29.5 68 68 A G T 3 S+ 0 0 53 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.434 114.2 122.0 83.3 -1.5 37.3 23.8 30.2 69 69 A H E < - 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